Gaussian 09 GINC-KIMIK2026 CBGUSER 000216894 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.03389999999985 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13409.inp" -scrdir="/scratch/" chk=000216894.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 000216894 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 16 5 9 15 9 15 20 7 7 10 11 8 9 17 12 18 13 19 14 21 14 22 23 16 24 25 1.9364 1.3896 1.4147 1.2095 1.3998 1.4161 1.0287 1.3458 1.4662 1.4054 1.4053 1.4519 1.373 1.0752 1.3965 1.0898 1.397 1.0916 1.3991 1.0891 1.3984 1.0892 1.0889 1.5087 1.1123 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 15 2 7 7 10 5 5 6 7 7 9 2 2 4 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 3 3 4 1 1 1 15 15 24 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 15 20 20 7 10 11 11 6 8 8 9 17 17 4 8 8 12 18 18 13 19 19 14 21 21 14 22 22 13 23 23 4 16 16 15 24 25 24 25 25 107.0414 121.1166 115.5825 123.268 108.7302 119.8549 120.2643 119.8808 123.8746 109.6674 126.4579 104.7369 127.1444 128.1126 113.607 109.8241 136.5682 119.8486 120.1222 120.0282 119.8633 119.9305 120.2058 120.2134 119.81 119.9765 120.1923 119.7734 120.0342 120.0009 119.9814 120.0176 122.3955 123.651 113.9523 110.9195 108.8754 109.2077 109.9792 111.148 106.5909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 15 15 20 20 9 9 20 20 2 2 10 10 11 11 7 7 11 11 7 7 10 10 5 5 6 6 7 7 17 17 6 6 18 18 6 6 19 19 10 10 21 21 11 11 22 22 3 3 3 4 4 4 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 5 9 9 9 9 9 9 15 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 4 8 2 8 2 8 3 16 3 16 6 8 5 8 5 8 12 18 12 18 13 19 13 19 9 17 9 17 2 4 2 4 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 1 24 25 1 24 25 -0.024 179.722 -0.028 179.5667 -0.7754 1.5884 -178.7537 -1.4575 178.9171 176.3615 -3.2639 179.9672 0.0646 151.4626 -28.6515 -28.5004 151.3855 179.8155 -0.5381 -0.2213 179.4251 -179.7634 0.4389 0.2736 -179.5241 -0.0799 179.0769 -179.9793 -0.8225 0.0639 -179.6028 -179.0818 1.2515 0.0102 179.9608 -179.6366 0.314 -0.1149 179.9703 179.6822 -0.2326 0.1491 -179.9315 -179.8014 0.118 -0.0965 179.9842 179.8181 -0.1012 150.1405 29.6437 -88.1568 -30.2394 -150.7363 91.4632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 32988 LenC2= 5733 LenP2D= 19142. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 9.66D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00303 0.01528 0.01569 0.01663 0.01772 0.01786 0.01855 0.02031 0.02064 0.02069 0.02079 0.02103 0.02106 0.02113 0.02120 0.02122 0.02665 0.03653 0.04686 0.06775 0.07065 0.13069 0.15547 0.15966 0.16000 0.16000 0.16002 0.16014 0.16081 0.16175 0.16953 0.19568 0.21934 0.22001 0.22073 0.23098 0.23566 0.24291 0.24867 0.25138 0.26748 0.29383 0.30395 0.31999 0.32361 0.32905 0.34637 0.34831 0.34915 0.34932 0.35033 0.36150 0.36656 0.37208 0.40991 0.41187 0.41605 0.41799 0.42836 0.45047 0.45347 0.45878 0.45913 0.47471 0.48121 0.51457 0.54786 0.86693 RFO step: Lambda=-4.45953995D-08. 1 2 3 0.00165485 0.00000147 0.00000000 0.00000076 0.00000002 0.00000002 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 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 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 3.83718 2.78541 2.64084 2.39103 2.63377 2.61868 1.94155 2.57931 2.79184 2.68371 2.68800 2.73038 2.61191 2.04841 2.66667 2.06973 2.66181 2.06868 2.67156 2.07002 2.67584 2.07011 2.07027 2.88974 2.07905 2.07967 1.87914 2.16231 2.05138 2.06950 1.82340 2.10350 2.10098 2.07870 2.09181 1.96232 2.22905 1.82804 2.25347 2.20167 1.99938 1.93187 2.35194 2.10159 2.09724 2.08436 2.09991 2.07757 2.10570 2.09796 2.08951 2.09572 2.09987 2.08922 2.09410 2.08834 2.09717 2.09767 2.16361 2.05529 2.06428 2.03841 1.84688 1.84520 1.90625 1.90757 1.91636 0.00061 -3.14075 -0.00053 3.13705 -0.00273 -0.00736 3.13604 0.00061 -3.13592 -3.13814 0.00852 3.14015 -0.00049 3.12887 -0.01383 -0.01330 3.12718 3.14105 -0.00105 0.00003 3.14112 -3.14104 0.00002 -0.00002 3.14104 0.00018 3.14052 -3.14037 -0.00003 0.00023 3.14007 -3.14016 -0.00032 0.00000 3.14158 -3.14109 0.00048 -0.00002 3.14131 -3.14107 0.00027 -0.00005 3.14150 3.14157 -0.00008 0.00006 -3.14149 -3.14128 0.00036 3.11674 1.02299 -1.07387 -0.02960 -2.12335 2.06298 -0.00003 0.00005 -0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 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 0.00005 -0.00006 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -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 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00013 -0.00009 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00015 0.00010 0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00005 -0.00021 0.00011 0.00017 0.00002 -0.00006 -0.00013 -0.00021 -0.00048 -0.00040 -0.00033 -0.00025 0.00016 0.00018 -0.00031 -0.00034 -0.00033 -0.00035 -0.00003 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 0.00002 -0.00006 0.00002 0.00002 0.00003 0.00005 0.00005 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00010 -0.00005 -0.00004 0.00003 0.00012 -0.00017 -0.00005 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00001 -0.00008 -0.00015 -0.00003 0.00012 0.00011 0.00002 -0.00027 0.00037 0.00058 0.00015 -0.00013 0.00036 0.00008 0.00035 0.00008 0.00013 -0.00014 -0.00002 -0.00012 -0.00224 -0.00213 -0.00220 -0.00209 0.00003 -0.00010 -0.00001 -0.00014 -0.00005 -0.00007 -0.00001 -0.00003 0.00046 -0.00024 0.00036 -0.00035 -0.00063 -0.00036 0.00004 0.00031 0.00002 -0.00002 0.00014 0.00010 0.00003 -0.00002 0.00005 0.00001 0.00000 0.00001 0.00004 0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00069 0.00085 0.00068 0.00094 0.00110 0.00094 0.00025 -0.00026 -0.00006 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00007 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00003 0.00009 -0.00006 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00010 -0.00002 -0.00018 0.00000 0.00011 0.00011 -0.00003 -0.00048 0.00048 0.00075 0.00017 -0.00020 0.00023 -0.00013 -0.00013 -0.00032 -0.00020 -0.00039 0.00013 0.00006 -0.00255 -0.00247 -0.00253 -0.00244 0.00000 -0.00015 -0.00002 -0.00017 -0.00004 -0.00008 -0.00002 -0.00006 0.00038 -0.00033 0.00030 -0.00040 -0.00069 -0.00034 -0.00001 0.00034 0.00004 0.00001 0.00019 0.00015 0.00005 -0.00001 0.00009 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00071 0.00088 0.00078 0.00090 0.00106 0.00096 3.83743 2.78515 2.64078 2.39102 2.63381 2.61865 1.94155 2.57932 2.79181 2.68369 2.68800 2.73042 2.61193 2.04841 2.66668 2.06973 2.66180 2.06868 2.67154 2.07002 2.67584 2.07011 2.07026 2.88966 2.07907 2.07964 1.87918 2.16229 2.05137 2.06953 1.82347 2.10350 2.10098 2.07870 2.09185 1.96226 2.22907 1.82801 2.25356 2.20162 1.99942 1.93186 2.35190 2.10159 2.09725 2.08434 2.09991 2.07757 2.10570 2.09796 2.08950 2.09572 2.09987 2.08922 2.09409 2.08834 2.09718 2.09767 2.16360 2.05521 2.06437 2.03839 1.84670 1.84520 1.90636 1.90768 1.91634 0.00013 -3.14027 0.00022 3.13722 -0.00293 -0.00712 3.13592 0.00048 -3.13624 -3.13834 0.00813 3.14029 -0.00042 3.12632 -0.01630 -0.01583 3.12473 3.14105 -0.00120 0.00001 3.14095 -3.14108 -0.00006 -0.00004 3.14098 0.00056 3.14020 -3.14007 -0.00043 -0.00046 3.13973 -3.14017 0.00001 0.00004 3.14158 -3.14090 0.00064 0.00003 3.14131 -3.14098 0.00030 -0.00005 3.14150 3.14159 -0.00005 0.00002 -3.14153 -3.14126 0.00037 3.11745 1.02387 -1.07309 -0.02870 -2.12228 2.06394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.006688 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227553e-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 1 2 2 3 4 4 4 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 16 5 9 15 9 15 20 7 7 10 11 8 9 17 12 18 13 19 14 21 14 22 23 16 24 25 2.0306 1.474 1.3975 1.2653 1.3937 1.3857 1.0274 1.3649 1.4774 1.4202 1.4224 1.4449 1.3822 1.084 1.4111 1.0953 1.4086 1.0947 1.4137 1.0954 1.416 1.0955 1.0955 1.5292 1.1002 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 15 2 7 7 10 5 5 6 7 7 9 2 2 4 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 3 3 4 1 1 1 15 15 24 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 15 20 20 7 10 11 11 6 8 8 9 17 17 4 8 8 12 18 18 13 19 19 14 21 21 14 22 22 13 23 23 4 16 16 15 24 25 24 25 25 107.6669 123.8911 117.5353 118.5733 104.4731 120.5217 120.3775 119.1008 119.8519 112.4329 127.7152 104.7392 129.1141 126.1466 114.556 110.6879 134.7561 120.4121 120.1628 119.425 120.3162 119.0359 120.6479 120.2041 119.72 120.0759 120.3134 119.7035 119.9831 119.6533 120.1591 120.1876 123.9658 117.7593 118.2743 116.7922 105.8182 105.7222 109.22 109.2957 109.7996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 15 15 20 20 9 9 20 20 2 2 10 10 11 11 7 7 11 11 7 7 10 10 5 5 6 6 7 7 17 17 6 6 18 18 6 6 19 19 10 10 21 21 11 11 22 22 3 3 3 4 4 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 5 9 9 9 9 9 9 15 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 7 4 8 2 8 2 8 3 16 3 16 6 8 5 8 5 8 12 18 12 18 13 19 13 19 9 17 9 17 2 4 2 4 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 1 24 25 1 24 0.035 -179.9518 -0.0304 179.7399 -0.1566 -0.4215 179.682 0.0349 -179.6751 -179.8022 0.4879 179.9176 -0.0279 179.2713 -0.7924 -0.7622 179.1741 179.9686 -0.0602 0.0017 179.9728 -179.9681 0.0011 -0.0012 179.9681 0.0104 179.9388 -179.9298 -0.0014 0.0133 179.9126 -179.9179 -0.0186 0.0002 179.9991 -179.9711 0.0278 -0.0013 179.9841 -179.9701 0.0153 -0.0027 179.9944 179.9984 -0.0044 0.0032 -179.9939 -179.9821 0.0208 178.5761 58.6131 -61.5283 -1.6958 -121.6588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.03389999999985 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.820890 0.000000 3.960212 4.190070 0.000000 2.933053 2.355157 2.302964 0.000000 6.150896 1.389596 4.930312 3.534782 0.000000 7.866423 3.636769 5.419164 5.044312 2.482076 0.000000 6.453235 2.223347 4.370020 3.634748 1.345823 1.466207 0.000000 5.414731 2.281248 2.920968 2.576065 2.287870 2.605293 1.451853 0.000000 4.258444 1.414686 2.793274 1.399784 2.254894 3.664352 2.237709 1.373049 0.000000 8.361530 4.668558 5.484666 5.635395 3.691860 1.405373 2.485229 3.085981 4.362979 0.000000 8.903489 4.316296 6.670958 6.073223 2.981836 1.405325 2.490309 3.814450 4.681171 2.432672 0.000000 9.754090 5.969806 6.767795 7.025471 4.871126 2.424658 3.765023 4.464068 5.744966 1.396515 2.800575 0.000000 10.221144 5.700326 7.756794 7.380329 4.360619 2.425229 3.768944 4.993811 5.989698 2.801112 1.397016 2.422756 0.000000 10.603636 6.403742 7.800310 7.792653 5.141953 2.800068 4.266267 5.257574 6.437196 2.423688 2.423269 1.399117 1.398428 0.000000 2.848217 3.684184 1.209517 1.416117 4.707073 5.745525 4.483136 3.140233 2.452259 6.055300 6.909959 7.409987 8.120893 8.339914 0.000000 1.936434 4.794096 2.400330 2.452836 5.979833 7.227508 5.919734 4.626162 3.770253 7.555389 8.359984 8.910760 9.600066 9.846147 1.508726 0.000000 5.725383 3.327230 2.505976 3.055445 3.321975 2.989782 2.269133 1.075161 2.205345 3.009645 4.295938 4.314090 5.288927 5.298027 3.133570 4.632972 0.000000 7.793301 4.678213 4.759539 5.214259 3.972521 2.167964 2.702304 2.790093 4.091892 1.089828 3.421384 2.158989 3.890921 3.410978 5.435927 6.907835 2.441771 0.000000 8.792112 4.028726 6.945444 6.021244 2.709397 2.167322 2.707953 4.085979 4.671773 3.421741 1.091580 3.892141 2.162784 3.413381 7.013896 8.391441 4.758241 4.323419 0.000000 2.490387 2.438706 3.231852 1.028724 3.796935 5.681231 4.222092 3.402230 2.064286 6.416037 6.578228 7.802475 7.936346 8.473878 2.159150 2.645031 4.021383 6.078017 6.374869 0.000000 10.275503 6.819337 7.111951 7.646663 5.808766 3.411480 4.639239 5.125778 6.447836 2.156022 3.889625 1.089054 3.409447 2.160138 7.871648 9.347617 4.788510 2.483296 4.981188 8.484606 0.000000 11.052572 6.395223 8.724463 8.218847 5.035036 3.411798 4.644233 5.930985 6.831637 3.890267 2.156165 3.410043 1.089156 2.160219 9.032469 10.490660 6.290658 4.980072 2.487046 8.701724 4.309229 0.000000 11.676067 7.486534 8.792800 8.870042 6.209912 3.888976 5.355171 6.323315 7.520868 3.409393 3.409392 2.160070 2.159837 1.088908 9.380533 10.888616 6.303852 4.308583 4.311919 9.561013 2.487406 2.488314 0.000000 2.525970 5.684018 2.612559 3.346292 6.792174 7.808362 6.588514 5.220612 4.554884 7.956135 9.026793 9.271936 10.202160 10.313203 2.158741 1.112276 5.037796 7.191168 9.163349 3.658083 9.591316 11.144274 11.324370 0.000000 2.528690 5.242453 2.944449 2.997282 6.437115 7.711336 6.409066 5.143758 4.283673 8.113591 8.760788 9.448739 10.007992 10.317433 2.171387 1.109453 5.148046 7.534680 8.724343 3.076199 9.921330 10.852019 11.355510 1.781223 0.000000 1.4762359 0.1304861 0.1226049 -10.01624 -9.98250 -9.95168 -9.92677 -9.91946 -9.91210 -9.91016 -9.90972 -9.90862 -9.90808 -1.07567 -1.02172 -0.89688 -0.81602 -0.80278 -0.78216 -0.73387 -0.69320 -0.68645 -0.68008 -0.61028 -0.58480 -0.55896 -0.55264 -0.53690 -0.50451 -0.47080 -0.45851 -0.45212 -0.43707 -0.43070 -0.41892 -0.40964 -0.39889 -0.38774 -0.38404 -0.38125 -0.37662 -0.35817 -0.34208 -0.31423 -0.31147 -0.30876 -0.28599 -0.28272 -0.27396 -0.24856 -0.24782 -0.23505 -0.22764 -0.21306 -0.08628 -0.06855 -0.05133 -0.04125 -0.01130 0.01703 0.02694 0.03444 0.03678 0.05212 0.06113 0.08858 0.10004 0.11229 0.12255 0.12644 0.13057 0.13737 0.13921 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.86012 -18.78145 -14.07246 -14.04684 -10.04671 -10.01624 -9.98250 -9.95168 -9.92677 -9.91946 -9.91210 -9.91016 -9.90972 -9.90862 -9.90808 -1.07567 -1.02172 -0.89688 -0.81602 -0.80278 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0.81412 0.74381 0.53377 0.86659 0.95307 0.85185 0.04406 0.22099 0.25123 1.17440 0.81407 0.78004 0.24732 0.86228 0.80876 0.86007 -0.06901 0.04373 0.17105 1.17435 0.81399 0.75259 0.54882 0.94138 0.91972 0.76799 0.11658 0.10500 0.23622 1.17436 0.81399 0.75403 0.54858 0.91945 0.94766 0.75749 0.05085 0.19251 0.22151 1.17438 0.81411 0.75505 0.51526 0.91927 0.94148 0.76232 -0.02789 0.15349 0.23495 1.17438 0.81412 0.75567 0.51577 0.93527 0.92665 0.76018 0.07952 0.02818 0.23854 1.17440 0.81413 0.75732 0.51532 0.94135 0.91878 0.75757 0.13721 -0.00791 0.22781 1.17449 0.81414 0.79357 0.18968 0.91038 0.83366 0.76551 0.00080 0.07185 0.14323 1.17433 0.81408 0.71907 0.89372 0.88487 0.89571 0.87041 0.14386 0.23419 0.18909 0.50722 0.18336 0.51881 0.23699 0.51433 0.21896 0.47642 0.18051 0.51878 0.24778 0.51867 0.24687 0.51879 0.24611 0.49833 0.18722 0.50077 0.18704 1.3966 -1.2601 1.3536 2.3174 -78.0379 -103.7034 -105.0950 4.4469 3.3261 4.6022 17.5742 -8.0913 -9.4829 4.4469 3.3261 4.6022 -171.9830 -54.5067 21.0126 -68.1985 -22.1614 44.0284 -33.9521 -9.2271 5.2289 -4.5400 -7240.4715 -843.4638 -249.4921 -360.0633 230.4513 -222.4969 99.1836 93.4314 71.2639 -1355.2584 -1370.3043 -190.9226 31.6612 5.5237 -81.5534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.03389999999985 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017332 0.000000 4.219064 4.250450 0.000000 3.157225 2.348248 2.341028 0.000000 6.469455 1.473974 5.060900 3.607783 0.000000 8.194149 3.664779 5.490884 5.051916 2.460303 0.000000 6.745308 2.245263 4.424467 3.627204 1.364912 1.477379 0.000000 5.711409 2.286492 2.981222 2.562329 2.335744 2.623334 1.444855 0.000000 4.511308 1.397472 2.871837 1.393730 2.318572 3.683532 2.239231 1.382165 0.000000 8.788403 4.748539 5.485825 5.645582 3.751976 1.420156 2.516069 3.083589 4.398937 0.000000 9.183517 4.319183 6.834444 6.115973 2.876463 1.422426 2.516216 3.886775 4.722305 2.450519 0.000000 10.199182 6.054968 6.805686 7.056526 4.917138 2.457054 3.810570 4.494334 5.799107 1.411140 2.826409 0.000000 10.538364 5.722250 7.928965 7.434969 4.284896 2.455619 3.807898 5.075656 6.044990 2.824231 1.408569 2.446317 0.000000 11.002217 6.467723 7.922906 7.847195 5.135759 2.841268 4.318647 5.327119 6.503320 2.448919 2.449997 1.413727 1.415991 0.000000 3.043157 3.662000 1.265277 1.385748 4.771456 5.767429 4.480296 3.144151 2.452895 6.057733 6.991345 7.444012 8.217964 8.420985 0.000000 2.030550 4.835839 2.396176 2.503251 6.103168 7.281980 5.958879 4.661487 3.821607 7.582993 8.474989 8.964153 9.726629 9.950086 1.529182 0.000000 5.996370 3.330246 2.505959 3.005039 3.382501 3.050113 2.288821 1.083971 2.202917 2.998560 4.445574 4.357808 5.451550 5.422286 3.102116 4.611472 0.000000 8.280873 4.794605 4.663423 5.214761 4.097276 2.186208 2.740213 2.748802 4.130818 1.095254 3.447174 2.170141 3.919447 3.436843 5.396830 6.893742 2.299557 0.000000 8.989066 3.985575 7.141667 6.063198 2.519952 2.175588 2.719439 4.164175 4.700962 3.438635 1.094697 3.921065 2.180478 3.445724 7.105137 8.521905 4.925516 4.347953 0.000000 2.553653 2.475799 3.238266 1.027425 3.917097 5.727527 4.256815 3.414366 2.078955 6.473753 6.647536 7.876723 8.017246 8.562563 2.082742 2.639220 3.988738 6.136382 6.436082 0.000000 10.765302 6.921874 7.100609 7.671596 5.884045 3.446850 4.687654 5.142357 6.502808 2.173455 3.921814 1.095408 3.440731 2.179610 7.886514 9.375711 4.791699 2.492284 5.016458 8.556684 0.000000 11.333081 6.401036 8.936511 8.284391 4.929540 3.446085 4.685340 6.029054 6.891092 3.919686 2.171006 3.439791 1.095457 2.180693 9.152705 10.642876 6.484219 5.014904 2.509433 8.787565 4.347526 0.000000 12.089132 7.556106 8.925577 8.932791 6.206804 3.936806 5.414185 6.401587 7.594876 3.441738 3.442241 2.180611 2.182955 1.095538 9.473349 11.002118 6.439312 4.340228 4.351748 9.656690 2.513088 2.514312 0.000000 2.559580 5.518403 2.697224 3.223462 6.735106 7.777988 6.511421 5.180504 4.460290 7.980500 9.008315 9.332780 10.221711 10.372757 2.157888 1.100186 5.014494 7.230186 9.106923 3.406962 9.677077 11.161496 11.404759 0.000000 2.558383 5.489452 2.717491 3.203913 6.709898 7.766609 6.496445 5.172882 4.442317 7.982271 8.987879 9.335060 10.204436 10.365638 2.159103 1.100514 5.018574 7.242531 9.077903 3.378477 9.687499 11.138991 11.398792 1.800498 0.000000 1.5195574 0.1233821 0.1142038 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= 175 175 175 176 176 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 32988 LenC2= 5711 LenP2D= 19026. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 9.24D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -696.708907050980 -696.519083153728 0.189823897252 -696.876218835774 -0.357135682046 -696.931854256398 -0.055635420624 -696.977257037721 -0.045402781323 -696.979596935434 -0.002339897713 -696.980110313898 -0.000513378464 -696.980169588730 -0.000059274832 -696.980177934406 -0.000008345676 -696.980178943950 -0.000001009544 -696.980179094745 -0.000000150795 -696.980179148336 -0.000000053591 -696.980179154221 -0.000000005885 -696.980179155231 -0.000000001010 -696.980179155310 -0.000000000079 -696.980179155301 0.000000000009 -696.980179155 16 6.855457850334e+02 -3.531283218026e+03 1.193316296251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.49452679e-01 -4.95768740e-01 5.32546807e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.022053652 0.016486946 -0.018108093 0.027818366 -0.009267718 0.005502163 -0.031998259 -0.063496315 0.021234120 -0.015391907 -0.005476845 0.007109857 -0.049715443 0.022985547 -0.009960383 0.009632312 0.008397527 -0.001735568 0.019059630 -0.010590614 0.004654329 -0.006775832 -0.000837922 -0.002488144 0.017294966 0.003616720 0.000735547 0.005233379 -0.005266385 0.000405417 -0.001124514 0.009620673 0.000267427 -0.001142116 -0.010196678 -0.001147335 -0.005970601 0.007852278 0.001288053 -0.010484174 -0.004530806 0.000325963 0.019194197 0.068860597 -0.023728574 0.009160392 -0.021144123 0.018892015 0.002471149 -0.005304131 0.002669853 0.002793399 -0.002161555 -0.001191463 0.001992049 0.001613776 0.000310002 0.001830471 -0.006369055 -0.000409570 -0.000835075 -0.004250728 -0.000708075 -0.003241258 0.002693835 0.000917218 -0.004320969 -0.001647151 0.000255343 -0.005455506 0.006312533 -0.001295955 -0.002078309 0.002099595 -0.003794145 0.068860597 0.016014337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.998406406113 -696.998430502374 -0.000024096261 -696.998430353144 0.000000149231 -696.998430610114 -0.000000256970 -696.998430675400 -0.000000065287 -696.998430678206 -0.000000002806 -696.998430678313 -0.000000000107 -696.998430678353 -0.000000000040 -696.998430678340 0.000000000013 -696.998430678 9 6.848912395065e+02 -3.507602074455e+03 1.181801720850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.21563 0.77185 1.28283 1.00388 1.36810 0.50647 0.24327 0.55604 0.01069 0.02018 0.01990 1.13261 0.85897 0.97668 0.91086 0.97509 1.12582 1.24731 0.24438 0.30414 0.45110 1.13255 0.85915 0.97763 0.86775 1.25350 1.08002 1.03363 0.39446 0.24914 0.37755 1.15910 0.83114 0.82821 0.71066 0.96616 1.01597 1.15678 0.14330 0.12102 0.45394 1.16040 0.82952 0.94168 0.86334 0.68091 1.06784 0.95509 0.05726 0.21121 0.30226 1.17434 0.81387 0.75465 0.44830 0.89154 0.92448 0.79289 -0.12337 -0.23702 0.21057 1.17441 0.81377 0.77320 0.42698 0.94077 0.85311 0.78469 -0.08943 -0.01225 0.23473 1.17424 0.81411 0.74290 0.54004 0.86257 0.95990 0.84311 0.03754 0.19909 0.25874 1.17438 0.81407 0.78015 0.23925 0.85686 0.81439 0.86199 -0.07509 0.03108 0.18434 1.17438 0.81401 0.75187 0.56210 0.93681 0.91704 0.75810 0.09411 0.10096 0.24218 1.17438 0.81402 0.75345 0.56090 0.91473 0.94919 0.74711 0.03049 0.18224 0.22478 1.17441 0.81411 0.75430 0.53075 0.91232 0.93853 0.75514 -0.02316 0.14550 0.24243 1.17441 0.81413 0.75464 0.53265 0.93192 0.92132 0.75195 0.07645 0.02925 0.24338 1.17443 0.81415 0.75743 0.52984 0.93785 0.91244 0.74744 0.13313 -0.01175 0.23826 1.17453 0.81418 0.79308 0.22542 0.89861 0.83780 0.74650 0.02156 0.06987 0.14953 1.17445 0.81405 0.72845 0.87284 0.85831 0.76096 0.98447 0.13456 0.14408 0.28290 0.50300 0.19870 0.51735 0.25442 0.51246 0.21677 0.47555 0.18036 0.51568 0.25399 0.51558 0.25304 0.51549 0.25207 0.50304 0.18091 0.50302 0.18103 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 Br O O N N C C C C C C C C C C C H H H H H H H H H 0.001163 -0.226946 -0.225401 -0.386269 -0.069510 0.349755 0.100016 -0.432253 0.318587 -0.351556 -0.351283 -0.244335 -0.230104 -0.233216 0.268913 -0.755091 0.298294 0.228227 0.270766 0.344091 0.230336 0.231381 0.232433 0.316052 0.315951 0.00000 2.56626621e-01 -6.51664524e-01 1.07207948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6523 -1.6564 0.2725 1.8009 -80.9092 -105.5113 -105.2073 2.2215 0.8389 0.1075 16.3001 -8.3021 -7.9980 2.2215 0.8389 0.1075 -212.3127 -74.4394 -21.2983 -76.7395 -42.5915 -4.2046 -38.9554 -21.1536 -7.6594 3.5923 -7749.7799 -1001.1953 -141.0415 -564.8484 -57.3664 -316.3230 35.8521 -94.2916 35.4527 -1449.1303 -1453.8568 -198.2448 -12.0490 -50.5706 -157.0507 0 -696.9984307 7.503E-9 2.316E-5 12.118691,-6.1723718,-5.9463191,1.6515949,0.6237016,0.0799591 C01 [X(C11H9Br1N2O2)] 0.2566266 -0.6516645 0.1072079 @ -0.000019415 -0.000022747 0.000005384 0.000073303 -0.000034030 -0.000037653 0.000003169 0.000051592 -0.000007092 0.000015043 -0.000003531 -0.000027156 -0.000051887 -0.000013994 -0.000006456 -0.000007384 -0.000003158 0.000002219 0.000020104 0.000015382 0.000035274 -0.000025697 -0.000035751 -0.000037342 -0.000014959 0.000083583 0.000043053 0.000002104 -0.000000942 -0.000008852 0.000004911 -0.000001455 0.000006966 -0.000008376 0.000003778 0.000002493 -0.000001175 0.000001081 -0.000002161 0.000006337 -0.000003592 -0.000000553 -0.000026801 -0.000071132 0.000050112 0.000013531 0.000029759 -0.000006545 0.000001384 -0.000004110 -0.000001311 0.000003390 0.000001914 -0.000001955 0.000000922 0.000002346 -0.000000377 0.000002061 -0.000005087 0.000011462 0.000001397 -0.000001123 -0.000001060 -0.000000133 0.000001059 0.000000621 -0.000000266 0.000001468 -0.000000018 0.000013908 0.000006855 -0.000009728 -0.000005472 0.000001836 -0.000009323 272.03389999999985 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216894 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.03389999999985 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16281.inp" -scrdir="/scratch/" chk=000216894-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 000216894 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000166 0.000050 0.081399 0.022469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.492027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.9106747182 179 415 179 56 56 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 25 25 25 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 0 272.03389999999985 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017332 0.000000 4.219064 4.250450 0.000000 3.157226 2.348248 2.341029 0.000000 6.469456 1.473975 5.060901 3.607783 0.000000 8.194150 3.664779 5.490885 5.051917 2.460304 0.000000 6.745309 2.245263 4.424468 3.627204 1.364912 1.477380 0.000000 5.711410 2.286492 2.981222 2.562330 2.335744 2.623334 1.444855 0.000000 4.511308 1.397472 2.871836 1.393729 2.318573 3.683532 2.239231 1.382166 0.000000 8.788403 4.748539 5.485825 5.645582 3.751976 1.420156 2.516070 3.083589 4.398937 0.000000 9.183517 4.319183 6.834444 6.115973 2.876462 1.422425 2.516215 3.886774 4.722305 2.450520 0.000000 10.199182 6.054968 6.805686 7.056525 4.917137 2.457053 3.810570 4.494333 5.799107 1.411140 2.826409 0.000000 10.538364 5.722250 7.928965 7.434969 4.284896 2.455619 3.807899 5.075656 6.044991 2.824231 1.408569 2.446317 0.000000 11.002217 6.467723 7.922906 7.847195 5.135759 2.841268 4.318647 5.327118 6.503320 2.448919 2.449997 1.413728 1.415991 0.000000 3.043157 3.661999 1.265278 1.385747 4.771456 5.767429 4.480296 3.144151 2.452894 6.057732 6.991344 7.444012 8.217964 8.420985 0.000000 2.030551 4.835838 2.396176 2.503251 6.103169 7.281980 5.958879 4.661487 3.821607 7.582993 8.474989 8.964153 9.726630 9.950086 1.529182 0.000000 5.996370 3.330246 2.505958 3.005039 3.382502 3.050113 2.288821 1.083971 2.202917 2.998560 4.445574 4.357808 5.451551 5.422287 3.102116 4.611471 0.000000 8.280873 4.794604 4.663423 5.214761 4.097275 2.186208 2.740213 2.748801 4.130818 1.095253 3.447173 2.170141 3.919447 3.436844 5.396830 6.893741 2.299556 0.000000 8.989066 3.985575 7.141667 6.063197 2.519952 2.175587 2.719439 4.164175 4.700962 3.438635 1.094697 3.921065 2.180478 3.445724 7.105136 8.521905 4.925516 4.347953 0.000000 2.553654 2.475798 3.238266 1.027425 3.917097 5.727527 4.256814 3.414366 2.078954 6.473753 6.647535 7.876722 8.017246 8.562563 2.082741 2.639221 3.988737 6.136381 6.436081 0.000000 10.765302 6.921873 7.100609 7.671596 5.884044 3.446849 4.687654 5.142356 6.502808 2.173454 3.921813 1.095407 3.440731 2.179610 7.886513 9.375710 4.791699 2.492284 5.016457 8.556683 0.000000 11.333081 6.401036 8.936511 8.284390 4.929539 3.446085 4.685339 6.029054 6.891092 3.919687 2.171006 3.439791 1.095457 2.180692 9.152704 10.642876 6.484219 5.014904 2.509432 8.787565 4.347526 0.000000 12.089133 7.556106 8.925577 8.932791 6.206804 3.936806 5.414185 6.401587 7.594877 3.441738 3.442241 2.180611 2.182955 1.095538 9.473348 11.002118 6.439312 4.340229 4.351748 9.656690 2.513088 2.514312 0.000000 2.559580 5.518402 2.697224 3.223462 6.735106 7.777988 6.511421 5.180504 4.460289 7.980500 9.008314 9.332779 10.221711 10.372757 2.157888 1.100186 5.014493 7.230185 9.106922 3.406962 9.677077 11.161496 11.404759 0.000000 2.558383 5.489451 2.717491 3.203913 6.709898 7.766609 6.496445 5.172883 4.442317 7.982271 8.987879 9.335059 10.204436 10.365638 2.159103 1.100513 5.018574 7.242530 9.077902 3.378477 9.687498 11.138991 11.398792 1.800497 0.000000 C11H9BrN2O2 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 0 272.03389999999985 AuxInfo=1/0/N:14,12,13,10,11,8,16,6,7,15,9,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:25BrOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;;s5s6;s7;s2s4s8;s6;s6;s10;s11;s12s13;s3s4;s1s15;s8;s10;s11;s4;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5195575 0.1233821 0.1142038 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= 32988 LenC2= 5711 LenP2D= 19026. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 9.24D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 175 175 175 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -696.729142721646 -696.334841848624 0.394300873022 -696.779926362418 -0.445084513794 -696.977634239516 -0.197707877098 -696.987229486138 -0.009595246622 -696.997079160486 -0.009849674349 -696.998220546957 -0.001141386471 -696.998384028119 -0.000163481162 -696.998426604453 -0.000042576334 -696.998439110405 -0.000012505952 -696.998442111647 -0.000003001242 -696.998442611305 -0.000000499658 -696.998442655400 -0.000000044096 -696.998442661069 -0.000000005668 -696.998442661275 -0.000000000206 -696.998442661302 -0.000000000028 -696.998442661295 0.000000000007 -696.998442661 17 6.848910322024e+02 -3.507601571262e+03 1.181801421680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 939524096 MDV= 809632829 LenX= 809632829 LenY= 809600347 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523663 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697736. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 8.83D-15 1.28D-09 XBig12= 5.15D+02 1.27D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.83D-15 1.28D-09 XBig12= 2.11D+02 3.72D+00. 75 vectors produced by pass 2 Test12= 8.83D-15 1.28D-09 XBig12= 1.21D+00 1.89D-01. 75 vectors produced by pass 3 Test12= 8.83D-15 1.28D-09 XBig12= 1.25D-03 3.44D-03. 65 vectors produced by pass 4 Test12= 8.83D-15 1.28D-09 XBig12= 2.86D-07 4.95D-05. 17 vectors produced by pass 5 Test12= 8.83D-15 1.28D-09 XBig12= 3.51D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.28D-09 XBig12= 2.61D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.068 7.429 157.063 0.049 -0.117 61.981 429.079 38.101 385.812 0.202 -0.555 91.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.700S 2017-11-21T20:40:38.000+01:00 -18.85780 -18.78097 -14.08609 -14.05664 -10.05152 -10.02624 -9.98856 -9.96072 -9.93396 -9.92691 -9.91863 -9.91670 -9.91626 -9.91489 -9.91335 -1.05328 -0.99557 -0.90382 -0.81984 -0.78617 -0.77944 -0.73465 -0.69221 -0.68670 -0.68196 -0.61837 -0.58965 -0.56168 -0.55433 -0.53010 -0.50441 -0.46521 -0.46087 -0.45727 -0.43897 -0.42805 -0.42140 -0.40381 -0.39375 -0.38411 -0.38113 -0.37655 -0.37557 -0.35208 -0.34396 -0.31757 -0.31164 -0.30688 -0.28688 -0.28658 -0.27134 -0.26651 -0.24740 -0.23670 -0.23019 -0.21806 -0.09237 -0.08629 -0.07102 -0.04613 -0.01546 -0.00615 0.02057 0.02794 0.03463 0.03770 0.06009 0.08271 0.09414 0.10808 0.11563 0.12441 0.12591 0.13115 0.14252 0.15127 0.15700 0.16301 0.16333 0.18739 0.20293 0.20534 0.21669 0.22883 0.23706 0.24172 0.25857 0.26383 0.26890 0.27330 0.27927 0.29606 0.30208 0.30333 0.31608 0.32318 0.33612 0.34349 0.34662 0.34970 0.36031 0.36313 0.37268 0.37846 0.38844 0.39112 0.40145 0.40732 0.41616 0.42228 0.42701 0.43668 0.44135 0.46025 0.46069 0.48214 0.48627 0.48781 0.49908 0.52082 0.55817 0.56002 0.57145 0.58597 0.59546 0.59743 0.61859 0.62021 0.65370 0.66248 0.69758 0.71833 0.72125 0.73636 0.75192 0.75744 0.79924 0.81967 0.86605 0.89340 0.89899 0.91804 0.93952 0.95576 0.97678 0.99003 1.02988 1.04318 1.04753 1.05038 1.08387 1.13011 1.17063 1.18163 1.19430 1.24775 1.29320 1.37887 1.39986 1.41165 1.48406 1.62025 1.73038 6.70307 22.26739 22.37063 22.44403 22.50265 22.54612 22.54817 22.59746 22.66470 22.67965 22.72377 22.77162 31.44964 31.49119 41.48544 41.50056 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 Br O O N N C C C C C C C C C C C H H H H H H H H H 0.001120 -0.226925 -0.225493 -0.386305 -0.069502 0.349530 0.100068 -0.432512 0.318633 -0.351406 -0.351316 -0.244336 -0.230126 -0.233204 0.269134 -0.755002 0.298428 0.228199 0.270806 0.344081 0.230348 0.231396 0.232440 0.316023 0.315923 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 Br O O N N C C C C C C C C C C C 0.001120 -0.226925 -0.225493 -0.042224 -0.069502 0.349530 0.100068 -0.134085 0.318633 -0.123208 -0.080510 -0.013988 0.001271 -0.000764 0.269134 -0.123057 0.00000 -1.73780120e-01 6.86587537e-01 1.68678588e-02 2.71067585e+02 7.42870529e+00 1.57063252e+02 4.93902681e-02 -1.17412145e-01 6.19808424e+01 -2.3451 -0.0003 0.0004 0.0008 3.8242 12.1224 23.6693 25.0596 53.2541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5572 24.4485 53.2535 63.0510 87.8178 97.3951 115.9970 171.2418 242.9313 293.4227 328.7731 346.2122 348.6510 400.1056 452.0121 490.9101 508.5012 548.0784 615.1977 632.3309 649.1042 671.8734 678.8655 697.5286 707.0107 782.1546 782.6318 826.9287 843.4033 858.2734 870.3401 922.7294 935.2949 935.6607 970.0956 985.3289 990.1876 1004.2616 1024.2412 1055.2536 1087.8997 1146.8237 1175.3525 1188.0986 1189.8978 1197.3887 1233.9392 1253.1258 1311.8993 1364.7406 1389.4819 1413.4803 1423.7247 1450.0072 1510.4625 1512.0432 1586.9556 1595.1655 1617.4407 1623.3000 3066.3474 3129.2241 3137.8178 3146.7444 3149.6245 3159.8443 3170.6255 3278.1581 3461.4911 9.0649 4.1004 8.6886 3.1210 6.6127 12.5159 4.8228 6.4815 4.4665 10.1826 9.4677 8.5337 6.6766 2.7982 5.9925 3.8934 6.2147 3.3132 6.4507 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