Gaussian 09 GINC-KIMIK2063 CBGUSER 000297365 EM64L-G09RevD.01 18-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 244.02049999999986 0 1 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24011.inp" -scrdir="/scratch/" chk=000297365.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297365 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 6 7 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 13 8 14 5 6 10 8 11 7 9 12 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.9037 1.3988 1.4522 1.3919 1.4527 1.4086 1.4087 1.4914 1.4097 1.4918 1.4107 1.4015 1.4883 1.4032 1.1027 1.0993 1.0986 1.0983 1.1029 1.0989 1.1001 1.1017 1.1015 1.0957 1.0935 1.0932 1.0936 1.0928 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 6 4 4 8 2 2 4 6 6 9 3 3 5 1 1 7 4 4 4 15 15 16 5 5 5 18 18 19 7 7 7 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 6 10 10 8 11 11 4 7 7 9 12 12 5 9 9 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.2275 114.0172 118.7445 121.2372 120.015 118.6341 121.494 119.868 118.564 118.2161 123.0637 117.3025 120.8512 121.8425 118.2786 119.8117 121.7229 119.914 119.5478 120.5261 111.5472 111.5402 111.3902 106.8107 107.83 107.4878 111.4099 111.469 111.5407 107.7181 107.6931 106.7789 111.5376 111.3642 111.8463 107.0035 108.1252 106.7025 102.1393 110.2586 110.2249 111.3401 111.3771 111.165 110.8831 109.6853 101.7873 111.4817 110.9569 111.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 14 14 8 8 8 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 4 4 6 6 12 12 6 6 6 9 9 9 3 3 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 13 13 13 8 8 14 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 9 9 4 7 24 25 26 5 9 27 28 29 8 11 8 11 2 7 2 7 15 16 17 15 16 17 3 9 3 9 18 19 20 18 19 20 9 12 9 12 1 8 1 8 21 22 23 21 22 23 1 7 1 7 92.1087 -92.2927 179.6074 61.1723 -61.9298 97.6677 -87.2128 57.9998 -65.5578 176.078 -0.2426 179.0414 179.0863 -1.6297 176.2197 0.848 -3.1176 -178.4893 -168.7032 -49.3529 70.7514 10.6173 129.9675 -109.9281 174.7808 -0.2406 -4.5152 -179.5365 69.4679 -170.1696 -50.912 -111.2568 9.1057 128.3633 -176.3124 3.0011 -0.9254 178.388 -178.3138 0.4117 2.38 -178.8945 116.3021 -124.2283 -4.9329 -64.416 55.0536 174.349 3.9361 -174.794 178.8827 0.1526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 6130 LenP2D= 20723. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.63D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00882 0.00901 0.00993 0.01004 0.01502 0.01540 0.01601 0.01716 0.01875 0.01961 0.01971 0.01980 0.02033 0.02091 0.02655 0.07140 0.07262 0.07283 0.07320 0.07339 0.07379 0.09992 0.10082 0.10517 0.10580 0.13257 0.15933 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16083 0.16086 0.16107 0.17128 0.18161 0.22166 0.24915 0.24985 0.24995 0.24996 0.25000 0.25015 0.25142 0.25369 0.25979 0.31989 0.32988 0.33294 0.33373 0.33476 0.33498 0.33541 0.33618 0.33683 0.33768 0.33810 0.33855 0.33953 0.34120 0.34201 0.34425 0.34448 0.34470 0.35529 0.37977 0.40037 0.40898 0.41430 0.44097 0.44588 0.45157 0.46981 0.47862 0.49784 RFO step: Lambda=-3.05154237D-07. 1 2 3 0.00198169 0.00000321 0.00000000 0.00000308 0.00000005 0.00000005 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 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 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 3.71613 2.69383 2.78883 2.67184 2.79368 2.68971 2.68282 2.86671 2.68711 2.86737 2.69338 2.67291 2.86129 2.67714 2.08069 2.08830 2.09375 2.09326 2.08048 2.08861 2.09080 2.08742 2.07981 2.08083 2.09288 2.09283 2.08975 2.09312 2.07986 1.98399 1.99746 2.07772 2.10621 2.09920 2.08105 2.11096 2.09110 2.07431 2.06217 2.14600 2.03028 2.10885 2.14395 2.08438 2.10261 2.09477 2.08373 2.06279 2.13649 1.92791 1.93927 1.94889 1.89020 1.89277 1.86238 1.94741 1.92775 1.93872 1.89395 1.86422 1.88949 1.94434 1.93435 1.92327 1.86012 1.90505 1.89499 1.84745 1.93699 1.93740 1.91867 1.91832 1.90453 1.93520 1.93335 1.84172 1.91490 1.91661 1.92100 1.57657 -1.60418 -3.13743 1.06468 -1.05655 1.62814 -1.57077 1.05086 -1.07953 3.12512 -0.00821 3.11933 3.12190 -0.03375 3.11396 0.01352 -0.01620 -3.11664 -2.92237 -0.82414 1.25295 0.20759 2.30583 -1.90027 3.08653 0.00199 -0.04117 -3.12570 1.22912 -2.94581 -0.84894 -1.92661 0.18165 2.27852 -3.11244 0.01375 -0.01173 3.11446 -3.11643 0.00509 0.04091 -3.12076 1.98699 -2.22817 -0.13020 -1.17104 0.89698 2.99496 0.03732 -3.08443 3.12125 -0.00050 -0.00006 -0.00026 -0.00011 -0.00001 -0.00018 -0.00002 0.00000 -0.00001 -0.00007 -0.00001 -0.00011 0.00001 0.00001 -0.00005 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00010 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00012 -0.00003 -0.00013 -0.00008 0.00001 -0.00014 0.00002 0.00006 0.00000 0.00003 0.00003 0.00006 0.00000 0.00007 -0.00001 0.00006 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00010 0.00009 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00008 0.00002 -0.00010 0.00009 -0.00019 0.00011 0.00007 0.00006 -0.00014 -0.00002 0.00012 0.00001 -0.00003 -0.00015 0.00006 0.00006 0.00000 0.00010 -0.00016 0.00004 -0.00005 0.00003 0.00018 0.00004 -0.00003 -0.00025 0.00002 -0.00008 -0.00005 -0.00009 0.00004 0.00005 0.00013 -0.00015 0.00002 -0.00011 0.00010 0.00007 0.00006 0.00014 0.00035 0.00024 0.00027 0.00020 -0.00106 -0.00103 0.00203 0.00199 0.00197 -0.00014 -0.00027 0.00025 0.00012 0.00033 0.00011 -0.00006 -0.00028 0.00117 0.00121 0.00137 0.00157 0.00160 0.00176 0.00003 0.00001 0.00016 0.00014 0.00211 0.00194 0.00195 0.00198 0.00181 0.00182 -0.00016 0.00000 0.00006 0.00022 -0.00002 -0.00020 -0.00019 -0.00036 -0.00260 -0.00249 -0.00233 -0.00242 -0.00232 -0.00216 -0.00003 0.00014 -0.00001 0.00017 -0.00005 -0.00038 -0.00016 0.00000 -0.00030 0.00000 0.00000 0.00006 -0.00011 0.00008 -0.00014 0.00009 0.00011 -0.00007 0.00000 -0.00003 0.00005 0.00006 0.00000 -0.00005 0.00002 -0.00006 0.00004 -0.00005 0.00005 0.00007 0.00006 0.00008 -0.00002 0.00008 -0.00003 0.00004 0.00025 -0.00030 -0.00002 0.00023 -0.00021 -0.00008 0.00011 -0.00007 0.00007 -0.00016 0.00008 -0.00007 0.00002 0.00004 0.00024 -0.00017 -0.00007 -0.00016 0.00011 -0.00010 0.00030 -0.00007 -0.00006 -0.00006 -0.00019 0.00006 -0.00007 -0.00010 0.00037 -0.00008 -0.00001 -0.00015 0.00000 -0.00005 0.00031 -0.00007 0.00006 0.00004 0.00005 0.00005 -0.00012 0.00010 0.00013 -0.00007 -0.00018 0.00007 -0.00004 0.00103 0.00002 -0.00034 -0.00038 -0.00030 0.00001 -0.00020 0.00005 0.00012 0.00014 0.00025 0.00036 -0.00038 -0.00027 -0.00121 -0.00015 -0.00058 0.00048 0.00132 0.00166 0.00159 0.00068 0.00102 0.00095 -0.00031 -0.00010 -0.00043 -0.00021 0.00222 0.00197 0.00235 0.00234 0.00208 0.00246 0.00095 0.00065 -0.00011 -0.00041 0.00002 0.00027 0.00032 0.00058 -0.00162 -0.00168 -0.00140 -0.00193 -0.00199 -0.00172 0.00030 0.00005 0.00008 -0.00017 -0.00043 -0.00048 -0.00020 0.00001 -0.00028 -0.00002 0.00001 -0.00006 -0.00013 -0.00005 -0.00021 0.00010 -0.00003 -0.00004 0.00006 -0.00004 0.00008 0.00009 0.00005 -0.00005 0.00009 -0.00007 0.00010 -0.00002 0.00006 0.00007 0.00009 0.00006 0.00000 0.00018 0.00006 0.00003 0.00026 -0.00030 -0.00006 0.00023 -0.00018 -0.00009 0.00013 -0.00007 0.00015 -0.00014 -0.00002 0.00001 -0.00017 0.00015 0.00032 -0.00011 -0.00021 -0.00017 0.00022 -0.00009 0.00028 -0.00022 0.00000 0.00000 -0.00019 0.00017 -0.00023 -0.00006 0.00032 -0.00005 0.00017 -0.00011 -0.00003 -0.00029 0.00032 -0.00015 0.00001 -0.00005 0.00008 0.00010 0.00001 -0.00005 0.00015 -0.00017 -0.00008 0.00013 0.00002 0.00118 0.00037 -0.00010 -0.00011 -0.00009 -0.00105 -0.00123 0.00207 0.00211 0.00210 0.00011 0.00009 -0.00014 -0.00016 -0.00087 -0.00003 -0.00063 0.00021 0.00249 0.00287 0.00296 0.00225 0.00263 0.00271 -0.00029 -0.00009 -0.00027 -0.00008 0.00433 0.00391 0.00429 0.00431 0.00389 0.00428 0.00078 0.00065 -0.00006 -0.00019 0.00000 0.00008 0.00013 0.00021 -0.00421 -0.00417 -0.00373 -0.00435 -0.00431 -0.00387 0.00027 0.00019 0.00008 0.00000 3.71570 2.69335 2.78863 2.67185 2.79339 2.68968 2.68282 2.86665 2.68698 2.86732 2.69317 2.67301 2.86126 2.67710 2.08075 2.08826 2.09383 2.09335 2.08053 2.08856 2.09089 2.08735 2.07991 2.08080 2.09293 2.09291 2.08984 2.09319 2.07986 1.98416 1.99752 2.07775 2.10647 2.09890 2.08099 2.11119 2.09092 2.07422 2.06230 2.14594 2.03043 2.10872 2.14393 2.08440 2.10243 2.09492 2.08405 2.06269 2.13628 1.92774 1.93949 1.94880 1.89048 1.89255 1.86238 1.94741 1.92756 1.93889 1.89372 1.86416 1.88981 1.94428 1.93452 1.92316 1.86009 1.90475 1.89531 1.84729 1.93700 1.93735 1.91875 1.91842 1.90454 1.93515 1.93351 1.84154 1.91482 1.91674 1.92103 1.57775 -1.60381 -3.13753 1.06457 -1.05665 1.62710 -1.57200 1.05294 -1.07743 3.12723 -0.00810 3.11942 3.12176 -0.03391 3.11308 0.01348 -0.01683 -3.11643 -2.91988 -0.82127 1.25590 0.20984 2.30845 -1.89756 3.08624 0.00190 -0.04144 -3.12578 1.23345 -2.94190 -0.84464 -1.92230 0.18554 2.28279 -3.11166 0.01440 -0.01179 3.11427 -3.11643 0.00516 0.04105 -3.12055 1.98278 -2.23235 -0.13393 -1.17539 0.89267 2.99109 0.03759 -3.08424 3.12133 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000037 0.008538 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.129017e-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 1 2 2 3 3 4 4 4 5 5 6 7 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 13 8 14 5 6 10 8 11 7 9 12 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.9665 1.4255 1.4758 1.4139 1.4783 1.4233 1.4197 1.517 1.422 1.5173 1.4253 1.4144 1.5141 1.4167 1.1011 1.1051 1.108 1.1077 1.1009 1.1052 1.1064 1.1046 1.1006 1.1011 1.1075 1.1075 1.1058 1.1076 1.1006 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 5 5 6 4 4 8 2 2 4 6 6 9 3 3 5 1 1 7 4 4 4 15 15 16 5 5 5 18 18 19 7 7 7 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 6 10 10 8 11 11 4 7 7 9 12 12 5 9 9 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.674 114.4461 119.0443 120.677 120.2753 119.2351 120.9489 119.811 118.8493 118.1534 122.9568 116.3263 120.8283 122.8391 119.4264 120.4705 120.0215 119.3891 118.1894 122.4118 110.4612 111.112 111.663 108.3005 108.4479 106.7065 111.5784 110.4518 111.0806 108.5152 106.8117 108.2597 111.4023 110.8299 110.1953 106.5772 109.1511 108.575 105.8508 110.9813 111.005 109.9317 109.9114 109.1218 110.8789 110.7729 105.5227 109.7154 109.8135 110.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 6 6 6 14 14 8 8 8 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 4 4 6 6 12 12 6 6 6 9 9 9 3 3 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 6 6 13 13 13 8 8 14 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 9 4 7 24 25 26 5 9 27 28 29 8 11 8 11 2 7 2 7 15 16 17 15 16 17 3 9 3 9 18 19 20 18 19 20 9 12 9 12 1 8 1 8 21 22 23 21 22 23 1 7 1 90.331 -91.9128 -179.7615 61.0016 -60.536 93.2858 -89.9982 60.2101 -61.8528 179.0564 -0.4702 178.7243 178.8717 -1.9338 178.4166 0.7744 -0.9281 -178.5702 -167.4397 -47.2197 71.7885 11.8941 132.1141 -108.8777 176.8451 0.1141 -2.3587 -179.0897 70.4236 -168.7824 -48.6405 -110.3865 10.4075 130.5494 -178.3296 0.7876 -0.672 178.4453 -178.5581 0.2916 2.344 -178.8062 113.8462 -127.6649 -7.46 -67.0955 51.3934 171.5984 2.1381 -176.7248 178.8345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.02049999999986 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.281091 0.000000 3.068477 5.548708 0.000000 4.726088 2.413608 3.685126 0.000000 4.202119 3.694922 2.404994 1.408618 0.000000 4.173330 1.398835 4.150424 1.408686 2.424277 0.000000 2.872159 2.410957 3.701258 2.478454 2.856266 1.410680 0.000000 2.868386 4.158790 1.391937 2.423769 1.409705 2.761618 2.435295 0.000000 1.903717 3.674844 2.418337 2.822866 2.456889 2.401624 1.401466 1.403166 0.000000 6.217180 2.825083 4.931343 1.491381 2.527307 2.512061 3.830078 3.804971 4.313683 0.000000 5.366625 4.943978 2.814612 2.530816 1.491755 3.807295 4.347562 2.511401 3.813167 2.961551 0.000000 3.160274 2.836397 4.943411 3.834062 4.344241 2.521600 1.488324 3.810741 2.525893 5.029422 5.835710 0.000000 5.957529 1.452207 6.293580 3.229509 4.481653 2.380745 3.228099 4.960362 4.463882 3.410899 5.643230 3.425832 0.000000 3.490560 6.335572 1.452727 4.530579 3.281742 4.983891 4.479222 2.386198 3.205092 5.708490 3.487296 5.611863 7.291301 0.000000 6.684941 2.344560 5.811730 2.155979 3.438862 2.616472 4.022716 4.573873 4.809148 1.102731 4.041947 4.970131 2.876770 6.556601 0.000000 6.704813 3.666003 5.106323 2.153290 2.790146 3.300624 4.521063 4.131187 4.831426 1.099330 2.811957 5.770687 4.427695 5.657061 1.767977 0.000000 6.706843 3.489337 5.221036 2.150868 2.926152 3.182405 4.441590 4.226407 4.838749 1.098589 3.071569 5.647403 3.666853 6.162136 1.778985 1.772361 0.000000 5.989029 5.231053 3.502371 2.921658 2.151243 4.224060 4.868192 3.190449 4.425912 3.055188 1.098329 6.326965 6.092008 3.788317 4.063367 2.511927 3.355217 0.000000 5.256883 5.822822 2.327548 3.442230 2.155433 4.575091 4.842324 2.610891 4.010830 4.044348 1.102854 6.307173 6.500169 2.925563 5.120733 3.904439 4.088403 1.777608 0.000000 6.107779 5.125376 3.633723 2.803934 2.153310 4.140294 4.866918 3.291827 4.499232 2.833007 1.098917 6.331014 5.581180 4.484181 3.927420 2.785381 2.548376 1.774144 1.767380 0.000000 3.100008 3.572946 5.189513 4.476807 4.871829 3.233138 2.151122 4.205153 2.887457 5.696729 6.335260 1.100053 3.783381 5.993486 5.689674 6.524845 6.157478 6.965413 6.705150 6.753906 0.000000 3.002105 3.623624 5.151180 4.497040 4.853349 3.278034 2.150252 4.153161 2.825372 5.731051 6.316321 1.101722 4.408052 5.554871 5.685771 6.335685 6.457607 6.706798 6.711355 6.952496 1.769952 0.000000 4.258764 2.358401 5.831386 4.036809 4.849746 2.630159 2.156064 4.589539 3.441287 4.976671 6.320733 1.101533 2.846310 6.508470 4.677556 5.758747 5.616208 6.733735 6.935443 6.720667 1.782533 1.767693 0.000000 6.841818 1.994653 7.304179 4.093278 5.422185 3.247424 4.085769 5.944867 5.401350 4.039759 6.544951 4.044166 1.095686 8.227275 3.252754 4.963088 4.339305 6.883701 7.457390 6.470305 4.447957 4.920438 3.220192 0.000000 5.487792 2.098620 6.219800 3.705629 4.756285 2.666339 3.045731 4.954680 4.249448 4.203963 6.019216 2.957192 1.093453 7.284989 3.846579 5.248578 4.396569 6.602007 6.747285 6.002437 3.023842 4.013035 2.474106 1.807800 0.000000 6.363263 2.097984 6.225497 3.051641 4.268779 2.671448 3.714607 4.962064 4.745630 2.939990 5.220485 4.226017 1.093166 7.318653 2.528617 4.008732 2.896044 5.713791 6.102184 4.963261 4.517968 5.242017 3.819879 1.807961 1.803832 0.000000 2.921949 6.248427 2.106915 4.793151 3.746719 4.963338 4.237362 2.662227 3.003624 6.074582 4.269743 5.154571 7.283020 1.093628 6.793108 6.078538 6.656328 4.512835 3.884817 5.295767 5.563844 4.905714 6.084682 8.164334 7.213993 7.472017 0.000000 4.356981 6.325853 2.091484 4.372642 3.148420 5.036260 4.799583 2.700423 3.708820 5.347461 3.061576 6.032578 7.373641 1.092844 6.217344 5.098108 5.851035 3.067230 2.594213 4.120276 6.561202 5.995095 6.812426 8.255825 7.527277 7.344894 1.807119 0.000000 4.016967 7.329636 1.990695 5.462250 4.138902 5.953731 5.400533 3.243855 4.054835 6.606850 4.123206 6.488160 8.201836 1.096262 7.510228 6.548472 6.949920 4.478399 3.320022 5.020408 6.747347 6.428502 7.437142 9.175622 8.134153 8.175853 1.804280 1.811190 0.000000 0.6970797 0.4165046 0.2711410 -9.94145 -9.93618 -9.91783 -9.91223 -9.91122 -9.88769 -9.88719 -9.88566 -0.96569 -0.96448 -0.80125 -0.76114 -0.71790 -0.69423 -0.66267 -0.64667 -0.63507 -0.59836 -0.58447 -0.52097 -0.51710 -0.47118 -0.45368 -0.45167 -0.41686 -0.40498 -0.40342 -0.38988 -0.38333 -0.38184 -0.37466 -0.37161 -0.36253 -0.35729 -0.34043 -0.33948 -0.32847 -0.31983 -0.31074 -0.29250 -0.28656 -0.25953 -0.24805 -0.22293 -0.21885 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77373 -18.77174 -9.95467 -9.94999 -9.94600 -9.94145 -9.93618 -9.91783 -9.91223 -9.91122 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-0.18964 0.08946 -0.18558 0.23991 -0.45112 0.51728 0.33375 -0.02112 0.13855 -0.78884 -0.10504 0.20780 -0.05817 -0.08892 -0.10064 -0.12503 0.26067 -0.40131 -0.21756 -0.04241 -0.01261 -0.03375 -0.03823 0.67856 0.48166 -1.01219 -0.27117 -0.11361 0.47927 0.50254 -0.73825 0.58097 0.10100 0.17582 0.08572 0.05224 0.89293 -0.33910 0.80270 0.82053 -0.33117 1.18630 0.64756 -0.60895 0.37052 0.72924 -0.12958 0.11126 -0.09098 0.06176 -0.34038 0.14156 0.17035 0.10955 -0.28747 0.23642 -0.19677 -0.04065 0.06599 -0.11848 -0.01066 0.03388 -0.00591 0.00256 0.01604 -0.01148 0.00390 0.03066 0.03524 0.03492 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.21153 0.79182 1.25477 1.06925 1.34669 0.41036 0.27262 0.54356 0.02729 0.02337 0.02548 1.13228 0.85945 0.93751 0.90885 0.98290 1.37371 1.09317 0.18273 0.46799 0.33587 1.13227 0.85945 0.93759 0.91011 0.97474 1.37693 1.10032 0.16930 0.46965 0.34751 1.17433 0.81382 0.75243 0.38867 0.91645 0.90837 0.78622 -0.18913 -0.05223 0.21535 1.17432 0.81383 0.75153 0.40497 0.91686 0.90190 0.79248 -0.19327 -0.06106 0.21373 1.17436 0.81376 0.75989 0.38069 0.76871 0.95149 0.83970 0.04129 0.23235 0.20426 1.17432 0.81386 0.75382 0.35045 0.90338 0.91764 0.79331 -0.31496 -0.10414 0.18945 1.17435 0.81381 0.76306 0.31434 0.78386 0.94434 0.83889 0.01125 -0.11014 0.17465 1.17439 0.81379 0.72851 0.81636 0.89980 0.81837 0.86272 0.21974 0.02944 0.31260 1.17413 0.81430 0.72062 0.72964 0.93228 0.89989 0.92384 0.23994 0.18921 0.22741 1.17413 0.81430 0.72089 0.72842 0.93944 0.89174 0.92426 0.24730 0.18108 0.22407 1.17413 0.81428 0.71943 0.74080 0.93807 0.88851 0.92956 0.26720 0.16812 0.23015 1.17435 0.81425 0.75007 0.67927 0.87382 0.97265 0.80013 0.15419 0.19621 0.11436 1.17435 0.81426 0.75017 0.68268 0.85950 0.97593 0.81035 0.14818 0.19055 0.11852 0.50786 0.22219 0.51138 0.25796 0.51130 0.25818 0.51142 0.25819 0.50709 0.22143 0.51145 0.25843 0.50927 0.24251 0.50805 0.23880 0.50926 0.22740 0.51623 0.25041 0.51899 0.25308 0.51943 0.25427 0.51655 0.24838 0.51992 0.25768 0.51564 0.24986 1.1394 -1.6618 0.1805 2.0230 -84.8696 -88.9231 -95.7964 2.9396 -10.3872 0.2753 4.9935 0.9399 -5.9334 2.9396 -10.3872 0.2753 41.6270 -67.6941 3.7954 18.5120 -21.2621 0.8541 14.8267 -22.6392 2.3185 0.2785 -2223.5203 -1869.1352 -216.2513 124.2629 -66.2108 113.3470 7.2155 8.4188 9.1798 -718.4970 -463.3103 -343.1939 -0.0046 2.1760 41.8406 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 0 244.02049999999986 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375939 0.000000 3.106012 5.645135 0.000000 4.791868 2.449607 3.744263 0.000000 4.258246 3.747695 2.448779 1.423331 0.000000 4.244223 1.425514 4.219682 1.419685 2.450184 0.000000 2.932185 2.445569 3.765485 2.499691 2.886507 1.425277 0.000000 2.916527 4.232206 1.413877 2.454541 1.421957 2.807064 2.481077 0.000000 1.966492 3.714670 2.457128 2.825951 2.458603 2.412503 1.414444 1.416683 0.000000 6.308771 2.873041 5.004044 1.516996 2.555460 2.547222 3.878126 3.852466 4.342626 0.000000 5.447689 5.008802 2.872676 2.559211 1.517348 3.851262 4.403628 2.543536 3.845921 2.977959 0.000000 3.231400 2.874206 5.028502 3.879172 4.400280 2.556534 1.514129 3.880772 2.572158 5.099437 5.917545 0.000000 6.058204 1.475786 6.391870 3.270967 4.530260 2.428886 3.280030 5.031443 4.510795 3.463171 5.694941 3.490423 0.000000 3.607955 6.437098 1.478350 4.572042 3.310277 5.053690 4.569966 2.431989 3.291188 5.745936 3.510087 5.733665 7.401669 0.000000 6.764917 2.380888 5.872354 2.163650 3.454661 2.635177 4.055086 4.610547 4.825025 1.101055 4.052830 5.024712 2.945908 6.580163 0.000000 6.785029 3.745217 5.144164 2.174888 2.796979 3.343984 4.573151 4.156758 4.852252 1.105081 2.790132 5.851516 4.504689 5.650955 1.788198 0.000000 6.804549 3.518749 5.313280 2.183980 2.967322 3.218580 4.491973 4.283631 4.874772 1.107963 3.099775 5.716769 3.686988 6.221311 1.792199 1.775594 0.000000 6.071349 5.313135 3.543711 2.960851 2.183035 4.276828 4.931108 3.224015 4.462217 3.080895 1.107703 6.415589 6.165625 3.776063 4.079518 2.500804 3.395531 0.000000 5.323717 5.876971 2.373455 3.458683 2.163754 4.607642 4.886738 2.624769 4.035198 4.055243 1.100940 6.378462 6.534137 2.960727 5.126541 3.883367 4.106561 1.792653 0.000000 6.199388 5.152552 3.724422 2.809951 2.174926 4.162657 4.910973 3.333756 4.531915 2.809161 1.105243 6.399032 5.593865 4.535661 3.904062 2.717914 2.537400 1.776727 1.787776 0.000000 3.207604 3.574069 5.299166 4.511563 4.927670 3.254506 2.177004 4.286373 2.954524 5.749768 6.416977 1.106402 3.792862 6.156438 5.726433 6.588942 6.206070 7.054582 6.779629 6.820498 0.000000 3.012717 3.704697 5.194088 4.550147 4.902294 3.326187 2.168466 4.198504 2.845538 5.818862 6.393570 1.104614 4.505919 5.646811 5.764704 6.438136 6.540383 6.797529 6.773428 7.017587 1.772477 0.000000 4.323838 2.367681 5.895296 4.051979 4.876734 2.635486 2.157421 4.634801 3.462582 5.016956 6.369979 1.100591 2.926822 6.589984 4.706442 5.809888 5.661456 6.784641 6.975988 6.755627 1.798439 1.790531 0.000000 6.977536 2.068362 7.433611 4.170239 5.505358 3.333131 4.175474 6.051784 5.485943 4.120647 6.626226 4.142559 1.101126 8.378095 3.358473 5.085965 4.366192 6.996860 7.520491 6.496838 4.471648 5.074601 3.340963 0.000000 5.590812 2.138917 6.319212 3.753372 4.806879 2.727916 3.110113 5.028004 4.305480 4.264821 6.073259 3.040891 1.107502 7.412200 3.924046 5.328310 4.424468 6.679300 6.779785 6.021643 3.041391 4.118346 2.603253 1.808450 0.000000 6.452478 2.139197 6.311210 3.094159 4.307706 2.724755 3.765651 5.019118 4.781238 2.997562 5.255502 4.295031 1.107480 7.410377 2.624036 4.082730 2.913445 5.775158 6.114067 4.958748 4.533877 5.335723 3.905238 1.808208 1.804618 0.000000 3.074914 6.368853 2.138621 4.848081 3.789379 5.049613 4.349344 2.728098 3.119770 6.126362 4.307710 5.298636 7.422426 1.105847 6.828582 6.088055 6.731695 4.511944 3.933136 5.358170 5.760375 5.017380 6.183946 8.348741 7.377365 7.594114 0.000000 4.472442 6.393195 2.138661 4.382804 3.158383 5.073327 4.865014 2.739524 3.774498 5.344484 3.068662 6.128716 7.447896 1.107633 6.195601 5.052576 5.872661 3.030888 2.641811 4.147068 6.693735 6.077307 6.858107 8.373409 7.620977 7.402175 1.810018 0.000000 4.175521 7.464932 2.065853 5.537662 4.201470 6.061494 5.532220 3.327315 4.184227 6.670890 4.167527 6.652268 8.356163 1.100612 7.560787 6.551669 7.044785 4.465438 3.379652 5.109969 6.967745 6.546913 7.562141 9.362406 8.311461 8.312478 1.805366 1.809616 0.000000 0.6739458 0.4037682 0.2631064 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 6112 LenP2D= 20597. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.89D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -590.938908941479 -591.023494353918 -0.084585412439 -591.189627379563 -0.166133025645 -591.189413262946 0.000214116617 -591.196974817931 -0.007561554985 -591.197446684239 -0.000471866308 -591.197465062756 -0.000018378517 -591.197467568431 -0.000002505675 -591.197467641581 -0.000000073150 -591.197467657155 -0.000000015574 -591.197467658392 -0.000000001237 -591.197467658561 -0.000000000170 -591.197467658586 -0.000000000025 -591.197467658588 -0.000000000001 -591.197467659 14 5.801249754322e+02 -3.173562229033e+03 1.102044275565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.48262822e-01 -6.53804594e-01 7.09986391e-02 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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011777410 0.017112170 -0.002425806 0.003105830 0.000681517 0.010800937 -0.002679707 0.000841844 -0.010917943 0.000016402 0.003957021 0.000605459 0.001912968 0.005729682 -0.000150606 -0.007106576 -0.001529664 0.004649417 0.001444894 0.000534335 0.000238400 -0.000167298 -0.001894995 -0.004987286 0.008018097 -0.010901395 0.001227757 0.010162447 -0.007553826 0.004416755 -0.010306099 -0.007823944 -0.004384677 0.011325428 0.011277779 0.004189579 0.008647639 0.000507454 0.009704085 -0.009552366 -0.000201932 -0.009154242 -0.001001544 0.001338014 -0.000561996 -0.002696898 -0.003584564 0.001099704 -0.000048804 -0.004486974 -0.004496228 0.000919252 -0.004488706 0.004382240 0.001088282 0.001487930 0.000588452 0.003183865 -0.003447638 -0.001426017 -0.001094400 0.003209768 -0.002893764 -0.002333589 0.001903749 0.000686829 -0.000431319 -0.002096457 -0.000271300 0.007155324 0.000375305 -0.006811536 0.000524361 0.005705631 -0.007512989 0.001114263 -0.005682921 -0.007686012 -0.000813452 0.005115098 0.006029507 -0.001590984 -0.006057196 0.008060371 -0.007018605 -0.000027083 0.007000911 0.017112170 0.005601486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.205503414292 -591.205602533877 -0.000099119585 -591.205601160380 0.000001373498 -591.205603024188 -0.000001863808 -591.205603025461 -0.000000001274 -591.205603042663 -0.000000017202 -591.205603042954 -0.000000000291 -591.205603042988 -0.000000000034 -591.205603042980 0.000000000008 -591.205603042983 -0.000000000003 -591.205603043 10 5.794062937500e+02 -3.148338134059e+03 1.089873036615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777849 -18.776369 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.21318 0.78439 1.24882 1.06249 1.34512 0.42434 0.28741 0.55311 0.02784 0.02337 0.02681 1.13234 0.85942 0.94040 0.91628 0.97078 1.37119 1.08320 0.19551 0.47421 0.34082 1.13233 0.85941 0.94083 0.91643 0.96209 1.37624 1.08938 0.18117 0.47086 0.35026 1.17437 0.81386 0.75071 0.41961 0.90580 0.89928 0.78254 -0.16458 -0.05560 0.21481 1.17437 0.81387 0.75013 0.43743 0.90668 0.89263 0.78674 -0.18357 -0.06566 0.21557 1.17442 0.81379 0.75869 0.41317 0.75589 0.94268 0.83431 0.04432 0.17459 0.20910 1.17437 0.81390 0.75277 0.39013 0.89218 0.90906 0.78777 -0.27650 -0.10411 0.19336 1.17439 0.81385 0.76119 0.34465 0.77569 0.93403 0.83499 0.01660 -0.09753 0.18261 1.17449 0.81380 0.73184 0.81233 0.88569 0.79521 0.85351 0.19489 0.04712 0.29983 1.17417 0.81431 0.72014 0.73914 0.92944 0.88860 0.91977 0.23692 0.18710 0.22750 1.17417 0.81431 0.72045 0.73881 0.93647 0.88069 0.91999 0.24397 0.17994 0.22470 1.17417 0.81429 0.72000 0.74408 0.93516 0.87696 0.92772 0.25795 0.16701 0.22824 1.17438 0.81430 0.74675 0.68873 0.87460 0.96391 0.78558 0.16089 0.19893 0.11500 1.17439 0.81430 0.74728 0.69195 0.86176 0.96760 0.79365 0.15444 0.19406 0.11908 0.50795 0.22254 0.50932 0.26139 0.50769 0.26509 0.50776 0.26490 0.50771 0.22179 0.50911 0.26170 0.50668 0.24783 0.50666 0.24182 0.50846 0.22827 0.51364 0.25212 0.51313 0.26109 0.51350 0.26273 0.51174 0.25147 0.51371 0.26588 0.51347 0.25097 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 Br O O C C C C C C C C C C C H H H H H H H H H H H H H H H 0.003129 -0.284148 -0.279001 0.259188 0.271817 -0.120960 0.467075 0.259523 -0.608709 -0.837087 -0.833497 -0.845588 -0.523074 -0.518519 0.269506 0.229292 0.227217 0.227343 0.270497 0.229183 0.245494 0.251514 0.263267 0.234239 0.225776 0.223771 0.236786 0.220413 0.235553 0.00000 4.81242440e-01 -7.79794109e-01 9.15319685e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2232 -1.9820 0.2327 2.3407 -84.2646 -89.2641 -96.1034 3.6285 -11.4038 0.3856 5.6127 0.6133 -6.2260 3.6285 -11.4038 0.3856 42.1236 -74.5777 5.8099 19.9719 -24.8920 1.8203 15.4990 -24.3754 3.1924 0.0350 -2251.9977 -1923.2740 -226.8780 132.5838 -93.0514 117.9434 13.6608 2.8675 15.2411 -742.2402 -474.2813 -355.9455 1.5565 -0.0684 43.3488 0 -591.205603 3.098E-9 6.085E-5 4.1729284,0.4559704,-4.6288988,2.6977291,-8.4784458,0.2866922 C01 [X(C11H15Br1O2)] 0.4812424 -0.7797941 0.091532 @ 0.000015853 -0.000066139 0.000002853 -0.000186530 -0.000044874 -0.000127495 -0.000108895 -0.000033422 0.000130130 -0.000066681 -0.000005118 -0.000041815 -0.000000043 0.000040766 0.000016026 0.000277302 0.000136794 0.000010834 0.000035424 -0.000174334 -0.000007906 0.000041396 -0.000008038 0.000033325 -0.000060651 0.000066782 0.000008348 0.000026420 0.000027004 0.000071804 -0.000024619 0.000002800 -0.000075827 -0.000017985 0.000043368 0.000042050 -0.000007948 0.000027288 0.000110441 0.000083019 0.000025348 -0.000176500 0.000012513 0.000030298 -0.000007053 -0.000014407 -0.000014048 -0.000021628 0.000006298 -0.000004272 -0.000026983 -0.000000267 -0.000008721 0.000029192 0.000002163 0.000023254 0.000004954 0.000034555 -0.000017591 0.000034442 -0.000002753 -0.000001359 -0.000015636 -0.000028826 0.000000730 -0.000018487 0.000016677 -0.000017404 0.000001667 -0.000020171 0.000009078 0.000030009 -0.000023664 0.000027118 -0.000024311 -0.000019530 -0.000027632 -0.000021797 0.000013111 0.000013847 0.000033790 0.000007776 -0.000038407 0.000034464 0.000010463 -0.000013115 -0.000028890 244.02049999999986 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000297365 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.02049999999986 0 1 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24523.inp" -scrdir="/scratch/" chk=000297365-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 000297365 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000332 0.000088 0.073999 0.026785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.8531666444 171 391 171 52 52 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 29 29 29 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 0 244.02049999999986 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375940 0.000000 3.106012 5.645136 0.000000 4.791868 2.449607 3.744263 0.000000 4.258246 3.747696 2.448779 1.423331 0.000000 4.244223 1.425515 4.219683 1.419685 2.450184 0.000000 2.932185 2.445570 3.765485 2.499690 2.886506 1.425277 0.000000 2.916527 4.232207 1.413878 2.454541 1.421957 2.807063 2.481076 0.000000 1.966492 3.714671 2.457129 2.825950 2.458603 2.412502 1.414443 1.416684 0.000000 6.308772 2.873042 5.004044 1.516997 2.555461 2.547222 3.878126 3.852466 4.342627 0.000000 5.447689 5.008803 2.872676 2.559211 1.517348 3.851262 4.403627 2.543535 3.845921 2.977959 0.000000 3.231401 2.874206 5.028502 3.879171 4.400281 2.556534 1.514130 3.880772 2.572158 5.099437 5.917545 0.000000 6.058205 1.475786 6.391870 3.270967 4.530260 2.428886 3.280030 5.031443 4.510795 3.463171 5.694941 3.490423 0.000000 3.607955 6.437099 1.478350 4.572042 3.310277 5.053690 4.569966 2.431990 3.291189 5.745936 3.510087 5.733666 7.401669 0.000000 6.764917 2.380888 5.872355 2.163651 3.454661 2.635177 4.055086 4.610547 4.825025 1.101056 4.052831 5.024712 2.945908 6.580164 0.000000 6.785029 3.745218 5.144165 2.174889 2.796979 3.343984 4.573150 4.156758 4.852253 1.105081 2.790132 5.851516 4.504689 5.650956 1.788198 0.000000 6.804549 3.518750 5.313280 2.183980 2.967322 3.218580 4.491973 4.283630 4.874772 1.107962 3.099775 5.716769 3.686987 6.221312 1.792199 1.775594 0.000000 6.071349 5.313135 3.543711 2.960851 2.183034 4.276828 4.931107 3.224015 4.462217 3.080895 1.107703 6.415589 6.165624 3.776063 4.079518 2.500804 3.395530 0.000000 5.323717 5.876971 2.373456 3.458683 2.163754 4.607642 4.886737 2.624769 4.035198 4.055243 1.100940 6.378462 6.534136 2.960728 5.126541 3.883367 4.106560 1.792653 0.000000 6.199388 5.152553 3.724422 2.809951 2.174925 4.162657 4.910972 3.333756 4.531914 2.809161 1.105243 6.399031 5.593865 4.535661 3.904062 2.717914 2.537400 1.776727 1.787775 0.000000 3.207604 3.574069 5.299166 4.511562 4.927670 3.254506 2.177004 4.286373 2.954524 5.749768 6.416977 1.106401 3.792862 6.156438 5.726433 6.588942 6.206070 7.054581 6.779628 6.820497 0.000000 3.012717 3.704696 5.194089 4.550146 4.902294 3.326186 2.168467 4.198504 2.845538 5.818862 6.393570 1.104615 4.505919 5.646812 5.764704 6.438136 6.540382 6.797529 6.773428 7.017587 1.772477 0.000000 4.323839 2.367680 5.895297 4.051979 4.876735 2.635486 2.157422 4.634801 3.462582 5.016956 6.369980 1.100591 2.926822 6.589984 4.706442 5.809888 5.661456 6.784640 6.975988 6.755627 1.798439 1.790531 0.000000 6.977536 2.068362 7.433611 4.170239 5.505359 3.333131 4.175474 6.051784 5.485943 4.120647 6.626227 4.142559 1.101126 8.378095 3.358474 5.085965 4.366192 6.996860 7.520491 6.496838 4.471648 5.074601 3.340963 0.000000 5.590812 2.138917 6.319212 3.753372 4.806879 2.727916 3.110113 5.028004 4.305480 4.264821 6.073259 3.040890 1.107502 7.412200 3.924047 5.328311 4.424468 6.679300 6.779785 6.021643 3.041391 4.118345 2.603252 1.808449 0.000000 6.452479 2.139197 6.311211 3.094159 4.307707 2.724755 3.765651 5.019118 4.781238 2.997562 5.255502 4.295030 1.107480 7.410377 2.624036 4.082730 2.913445 5.775157 6.114066 4.958748 4.533878 5.335723 3.905238 1.808208 1.804618 0.000000 3.074914 6.368853 2.138621 4.848080 3.789379 5.049612 4.349343 2.728098 3.119770 6.126362 4.307709 5.298636 7.422425 1.105847 6.828581 6.088055 6.731694 4.511944 3.933137 5.358169 5.760374 5.017380 6.183946 8.348740 7.377365 7.594114 0.000000 4.472442 6.393195 2.138662 4.382804 3.158383 5.073327 4.865013 2.739524 3.774499 5.344484 3.068662 6.128716 7.447896 1.107634 6.195601 5.052576 5.872661 3.030888 2.641811 4.147067 6.693735 6.077307 6.858107 8.373409 7.620976 7.402175 1.810019 0.000000 4.175521 7.464933 2.065853 5.537662 4.201471 6.061495 5.532220 3.327315 4.184227 6.670891 4.167527 6.652268 8.356163 1.100612 7.560788 6.551670 7.044786 4.465438 3.379653 5.109969 6.967745 6.546914 7.562142 9.362407 8.311461 8.312479 1.805366 1.809617 0.000000 C11H15BrO2 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 0 244.02049999999986 AuxInfo=1/0/N:10,11,12,13,14,4,5,7,9,6,8,1,2,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29BrOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6739458 0.4037682 0.2631064 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= 6441 NPrTT= 31950 LenC2= 6112 LenP2D= 20597. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.89D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -590.965704833106 -591.041078919262 -0.075374086156 -591.196425418890 -0.155346499628 -591.196684085274 -0.000258666384 -591.204987895125 -0.008303809851 -591.205551692614 -0.000563797489 -591.205574450137 -0.000022757523 -591.205578012912 -0.000003562775 -591.205578141506 -0.000000128595 -591.205578158999 -0.000000017493 -591.205578161318 -0.000000002319 -591.205578161364 -0.000000000046 -591.205578161402 -0.000000000038 -591.205578161404 -0.000000000001 -591.205578161 14 5.794064477994e+02 -3.148338527363e+03 1.089873334758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793376. IVT= 108667 IEndB= 108667 NGot= 402653184 MDV= 294403947 LenX= 294403947 LenY= 294374265 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110693396. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 6.88D-15 1.11D-09 XBig12= 3.11D+02 6.89D+00. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.88D-15 1.11D-09 XBig12= 8.06D+01 1.68D+00. 87 vectors produced by pass 2 Test12= 6.88D-15 1.11D-09 XBig12= 3.11D-01 5.25D-02. 87 vectors produced by pass 3 Test12= 6.88D-15 1.11D-09 XBig12= 1.43D-04 9.56D-04. 49 vectors produced by pass 4 Test12= 6.88D-15 1.11D-09 XBig12= 8.84D-09 6.09D-06. 4 vectors produced by pass 5 Test12= 6.88D-15 1.11D-09 XBig12= 9.23D-13 6.89D-08. 2 vectors produced by pass 6 Test12= 6.88D-15 1.11D-09 XBig12= 9.45D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.391 -4.687 166.396 -0.539 -1.546 81.407 327.830 -14.497 284.935 -13.466 -11.175 136.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486.400S 2018-04-18T16:46:47.000+02:00 -18.77784 -18.77636 -9.96212 -9.95731 -9.95402 -9.94640 -9.94175 -9.92587 -9.91996 -9.91878 -9.89255 -9.89243 -9.88955 -0.95337 -0.95193 -0.79387 -0.75119 -0.71320 -0.69011 -0.65892 -0.64289 -0.63274 -0.59901 -0.58694 -0.52055 -0.51579 -0.46516 -0.44963 -0.44836 -0.41263 -0.40078 -0.39789 -0.38519 -0.38066 -0.37964 -0.37054 -0.36853 -0.35901 -0.35506 -0.34147 -0.34111 -0.33204 -0.32044 -0.31099 -0.29313 -0.28471 -0.25814 -0.24626 -0.22414 -0.22000 -0.20758 -0.20190 -0.04300 -0.03884 -0.03460 0.03512 0.04192 0.04617 0.05567 0.06151 0.08292 0.09463 0.09851 0.10879 0.11704 0.12654 0.13111 0.14339 0.14776 0.14942 0.15386 0.16441 0.16634 0.17213 0.17552 0.18203 0.18858 0.19326 0.19638 0.21380 0.21731 0.23044 0.23456 0.24467 0.25583 0.26836 0.27204 0.28205 0.28937 0.29518 0.30421 0.30714 0.31716 0.32172 0.33635 0.34264 0.34882 0.36392 0.37127 0.38851 0.39166 0.40891 0.41677 0.42224 0.42920 0.43646 0.44393 0.46614 0.47343 0.47447 0.47978 0.49208 0.49462 0.50136 0.51674 0.58524 0.59212 0.60521 0.62635 0.67588 0.72056 0.74617 0.78582 0.79366 0.85597 0.86511 0.87850 0.89721 0.90963 0.91101 0.91559 0.92913 0.94822 0.98481 0.99462 1.04259 1.05109 1.06620 1.07345 1.08545 1.09940 1.10910 1.11758 1.13146 1.15496 1.16631 1.16948 1.17221 1.18187 1.18936 1.21336 1.23341 1.28952 1.31094 1.38516 1.71609 1.76921 8.04655 22.29263 22.51531 22.52567 22.57621 22.58451 22.61923 22.64330 22.65170 22.68658 22.71871 22.84306 41.55329 41.57330 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 Br O O C C C C C C C C C C C H H H H H H H H H H H H H H H 0.003184 -0.284255 -0.279043 0.259380 0.271225 -0.120477 0.466713 0.260110 -0.608908 -0.837027 -0.833384 -0.845490 -0.523085 -0.518652 0.269476 0.229272 0.227191 0.227319 0.270468 0.229169 0.245480 0.251501 0.263228 0.234238 0.225770 0.223759 0.236815 0.220442 0.235581 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 Br O O C C C C C C C C C C C 0.003184 -0.284255 -0.279043 0.259380 0.271225 -0.120477 0.466713 0.260110 -0.608908 -0.111087 -0.106428 -0.085282 0.160682 0.174186 0.00000 -8.27932752e-01 3.97516649e-01 6.80892965e-02 1.89391340e+02 -4.68665254e+00 1.66396270e+02 -5.39121839e-01 -1.54600014e+00 8.14074848e+01 -10.1817 -9.0357 0.0000 0.0002 0.0003 4.6209 50.6620 67.4297 75.1282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.5629 67.4134 75.0345 96.4089 121.2903 133.5306 140.0876 145.6449 152.7010 169.5559 171.5150 180.5993 209.3724 236.9756 293.3777 314.6346 321.3875 326.7481 341.3242 364.2312 406.2204 466.5555 518.0612 558.6794 574.5129 626.0957 683.2256 717.2765 775.6824 812.5607 895.6243 955.2883 959.0617 1014.3230 1022.7717 1036.4899 1043.6692 1053.9025 1077.6847 1081.6788 1108.6017 1113.0839 1150.6565 1152.0135 1197.5226 1308.3499 1334.9244 1370.7083 1385.5222 1392.8338 1396.3866 1421.7249 1434.3660 1443.2164 1451.6881 1458.2061 1458.9061 1463.6042 1466.9806 1470.0627 1471.7118 1480.0774 1484.0822 1490.1628 1558.8917 1584.6917 2957.4268 2962.9324 2973.4629 2974.5755 2985.0086 3043.9014 3047.1449 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