Gaussian 09 GINC-KIMIK2026 CBGUSER 000282992 EM64L-G09RevD.01 30-Mar-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:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8315.inp" -scrdir="/scratch/" chk=000282992.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 000282992 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 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 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 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 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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 9 14 27 14 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 12 24 13 25 13 26 14 1.916 1.3813 0.9954 1.21 1.5387 1.5457 1.5408 1.5398 1.4073 1.41 1.0953 1.0967 1.0955 1.0956 1.0962 1.0958 1.0958 1.0954 1.0952 1.3986 1.3925 1.0927 1.4011 1.098 1.4019 1.0943 1.476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 7 4 4 9 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 5 5 5 12 9 9 13 10 10 13 11 11 12 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 6 7 8 7 8 8 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 11 11 12 24 24 13 25 25 13 26 26 12 14 14 3 13 13 111.9986 111.5143 110.6757 107.8955 107.2953 107.8035 111.6529 123.9452 119.4888 116.5555 112.3471 110.5948 111.6846 106.5216 108.3335 107.0845 112.2997 111.7726 112.4891 106.59 107.6406 105.6245 110.9272 111.4891 112.7937 107.5103 106.7455 107.0851 123.8276 114.0568 122.1122 122.3638 119.9115 117.7242 119.7282 121.2444 119.0272 119.6805 120.6677 119.6518 119.544 118.6106 121.845 119.0374 111.448 129.5146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 27 27 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 24 24 9 9 25 25 10 10 26 26 11 11 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 3 13 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 1 11 12 24 12 24 13 25 13 25 13 26 13 26 12 14 12 14 11 14 11 14 2 3 2 3 -0.0046 179.9846 170.5367 -10.6825 51.1748 -130.0444 -71.2569 107.5239 60.1697 179.047 -61.7989 -178.4821 -59.6049 59.5493 -58.0919 60.7853 179.9395 22.1614 141.9049 -99.459 -99.7124 20.0311 138.6672 142.3727 -97.8838 20.7524 -178.6119 -58.8273 61.6986 -58.0508 61.7338 -177.7403 59.5588 179.3434 -60.1307 0.9311 -179.7882 -177.8824 1.3983 179.8588 -0.4124 -1.272 178.4568 178.7613 -1.1272 -0.5843 179.5272 0.3271 -179.6991 -179.4073 0.5665 -0.4265 179.805 179.4645 -0.304 0.5514 -179.6878 -179.4226 0.3382 179.7577 -0.2546 -0.0053 179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 5995 NPrTT= 29964 LenC2= 5601 LenP2D= 19192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 5.24D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00227 0.00391 0.00933 0.01083 0.01424 0.01767 0.01867 0.01938 0.02058 0.02073 0.02090 0.02127 0.02144 0.03890 0.05155 0.05162 0.05273 0.05344 0.05534 0.05622 0.05681 0.05707 0.05948 0.06290 0.13831 0.14943 0.15489 0.15712 0.15974 0.16000 0.16000 0.16000 0.16001 0.16016 0.16057 0.16083 0.16338 0.16404 0.17326 0.17583 0.22449 0.23310 0.23882 0.24910 0.24967 0.25555 0.25916 0.28091 0.28306 0.28522 0.31438 0.33807 0.33926 0.34070 0.34104 0.34155 0.34162 0.34194 0.34221 0.34267 0.34347 0.34542 0.34751 0.35354 0.40325 0.42632 0.43771 0.44686 0.45753 0.47250 0.47830 0.49067 0.62058 0.84674 RFO step: Lambda=-6.97938432D-07. 1 2 3 0.00130500 0.00000177 0.00000000 0.00000149 0.00000035 0.00000035 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.74880 2.65479 1.87957 2.37084 2.93693 2.93929 2.94935 2.94899 2.70262 2.69934 2.08935 2.08778 2.08938 2.08932 2.08993 2.07985 2.08989 2.08940 2.07996 2.65894 2.65684 2.06245 2.67382 2.06684 2.67031 2.06577 2.80779 1.89678 1.95378 1.92480 1.92457 1.86172 1.86177 1.93565 2.19821 2.08456 2.00042 1.95968 1.89426 1.95995 1.87360 1.89914 1.87326 1.92950 1.90652 1.96800 1.88570 1.88905 1.88277 1.90623 1.92958 1.96795 1.88573 1.88289 1.88917 2.17065 1.96806 2.14448 2.15957 2.06694 2.05668 2.09941 2.11226 2.07152 2.08697 2.10775 2.08847 2.07553 2.06222 2.14543 2.12361 1.96043 2.19913 0.00214 3.13919 -3.14072 -0.00049 1.07263 -2.07032 -1.07098 2.06925 1.07167 3.13999 -1.07514 -3.10465 -1.03634 1.03172 -1.03494 1.03338 3.10144 1.04832 3.12110 -1.06895 -1.07699 0.99579 3.08893 -3.09775 -1.02498 1.06816 -3.11939 -1.04671 1.07073 -0.99419 1.07849 -3.08725 1.02655 3.09922 -1.06652 -0.00122 3.14005 -3.14152 -0.00024 -3.14044 0.00105 -0.00006 3.14144 3.14156 0.00034 0.00025 -3.14097 0.00033 -3.14133 -3.14116 0.00036 0.00004 -3.14119 3.14127 0.00004 -0.00032 3.14090 3.14135 -0.00062 -3.13921 -0.00240 0.00276 3.13957 -0.00003 -0.00005 0.00001 -0.00011 0.00006 -0.00002 -0.00010 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00007 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00010 -0.00007 -0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00006 0.00001 0.00005 -0.00013 0.00015 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00014 0.00015 -0.00015 0.00014 -0.00023 -0.00017 0.00000 -0.00014 0.00001 -0.00012 -0.00010 0.00000 -0.00002 0.00001 -0.00008 -0.00003 -0.00004 -0.00007 -0.00004 -0.00008 -0.00006 -0.00004 -0.00008 -0.00010 -0.00007 -0.00004 -0.00008 0.00002 -0.00009 0.00001 -0.00014 0.00008 0.00028 -0.00003 0.00032 -0.00017 -0.00034 -0.00009 0.00009 0.00003 -0.00012 -0.00010 0.00011 0.00004 -0.00008 0.00006 -0.00003 0.00011 0.00004 -0.00017 -0.00001 0.00006 -0.00002 -0.00005 -0.00003 0.00019 0.00001 -0.00007 -0.00006 0.00010 -0.00020 0.00010 0.00002 0.00011 -0.00013 -0.00002 0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00007 -0.00005 -0.00014 0.00001 0.00013 -0.00210 0.00223 0.00052 0.00085 0.00057 0.00090 0.00049 0.00081 0.00110 0.00102 0.00107 0.00112 0.00104 0.00109 0.00077 0.00068 0.00074 -0.00060 -0.00052 -0.00063 -0.00081 -0.00073 -0.00084 -0.00027 -0.00019 -0.00030 -0.00117 -0.00121 -0.00117 -0.00086 -0.00090 -0.00086 -0.00129 -0.00133 -0.00129 -0.00068 -0.00033 -0.00099 -0.00064 0.00009 0.00015 0.00038 0.00044 0.00079 0.00062 0.00048 0.00031 0.00005 0.00017 -0.00002 0.00011 -0.00001 -0.00010 0.00016 0.00006 -0.00024 -0.00014 -0.00037 -0.00027 -0.00225 0.00231 -0.00234 0.00221 0.00006 0.00009 0.00002 0.00003 0.00008 0.00010 -0.00010 -0.00004 0.00001 -0.00006 0.00000 -0.00002 -0.00004 0.00003 -0.00005 0.00008 0.00001 -0.00004 0.00000 0.00008 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00007 -0.00026 0.00025 -0.00030 0.00008 0.00031 -0.00007 0.00004 -0.00014 0.00010 0.00021 -0.00001 -0.00019 -0.00005 -0.00005 0.00009 0.00005 -0.00026 0.00009 0.00000 0.00005 0.00006 0.00014 0.00003 -0.00027 -0.00005 0.00002 0.00013 -0.00006 0.00016 -0.00010 -0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00006 -0.00002 -0.00005 -0.00002 -0.00002 0.00004 -0.00010 0.00025 -0.00146 -0.00107 -0.00156 -0.00117 -0.00143 -0.00104 0.00055 0.00061 0.00060 0.00075 0.00081 0.00080 0.00087 0.00093 0.00092 -0.00195 -0.00208 -0.00212 -0.00183 -0.00196 -0.00200 -0.00221 -0.00234 -0.00238 0.00093 0.00098 0.00097 0.00063 0.00068 0.00068 0.00087 0.00092 0.00092 0.00091 0.00095 0.00054 0.00057 -0.00043 -0.00046 -0.00008 -0.00011 -0.00057 -0.00060 -0.00060 -0.00063 -0.00037 -0.00045 -0.00034 -0.00042 0.00011 -0.00002 0.00014 0.00001 0.00036 0.00050 0.00043 0.00057 -0.00014 0.00023 -0.00028 0.00009 -0.00017 -0.00008 0.00002 -0.00011 0.00009 -0.00001 -0.00020 -0.00004 0.00000 -0.00005 -0.00008 -0.00005 -0.00007 -0.00004 -0.00009 0.00001 -0.00005 -0.00009 -0.00008 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00012 -0.00001 -0.00013 0.00001 0.00001 0.00022 0.00002 -0.00008 -0.00002 -0.00016 0.00012 -0.00011 -0.00001 0.00011 0.00010 -0.00016 -0.00013 0.00001 0.00006 0.00016 -0.00022 -0.00008 -0.00001 0.00011 0.00004 0.00010 0.00000 -0.00009 -0.00004 -0.00005 0.00007 0.00004 -0.00004 0.00000 0.00001 0.00004 -0.00005 -0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00005 -0.00009 -0.00016 0.00000 0.00017 -0.00221 0.00248 -0.00094 -0.00022 -0.00099 -0.00027 -0.00095 -0.00023 0.00165 0.00162 0.00167 0.00188 0.00184 0.00189 0.00164 0.00161 0.00166 -0.00255 -0.00260 -0.00275 -0.00264 -0.00269 -0.00284 -0.00249 -0.00253 -0.00269 -0.00024 -0.00023 -0.00019 -0.00023 -0.00022 -0.00018 -0.00042 -0.00041 -0.00037 0.00023 0.00062 -0.00046 -0.00007 -0.00034 -0.00031 0.00030 0.00033 0.00023 0.00002 -0.00012 -0.00032 -0.00033 -0.00028 -0.00036 -0.00031 0.00010 -0.00013 0.00030 0.00007 0.00011 0.00035 0.00006 0.00030 -0.00239 0.00254 -0.00263 0.00230 3.74863 2.65471 1.87959 2.37073 2.93702 2.93928 2.94914 2.94895 2.70262 2.69929 2.08928 2.08773 2.08931 2.08928 2.08985 2.07986 2.08984 2.08931 2.07988 2.65891 2.65678 2.06244 2.67378 2.06683 2.67020 2.06577 2.80766 1.89678 1.95380 1.92502 1.92459 1.86164 1.86175 1.93549 2.19833 2.08445 2.00040 1.95978 1.89436 1.95979 1.87347 1.89916 1.87332 1.92966 1.90630 1.96792 1.88569 1.88916 1.88281 1.90633 1.92959 1.96787 1.88569 1.88284 1.88924 2.17069 1.96801 2.14448 2.15958 2.06698 2.05663 2.09937 2.11230 2.07151 2.08696 2.10776 2.08846 2.07557 2.06227 2.14534 2.12345 1.96043 2.19930 -0.00006 -3.14152 3.14153 -0.00070 1.07164 -2.07059 -1.07193 2.06903 1.07332 -3.14157 -1.07347 -3.10278 -1.03449 1.03362 -1.03330 1.03499 3.10309 1.04577 3.11850 -1.07170 -1.07963 0.99310 3.08608 -3.10024 -1.02751 1.06548 -3.11963 -1.04694 1.07054 -0.99442 1.07827 -3.08743 1.02612 3.09881 -1.06689 -0.00099 3.14067 3.14121 -0.00031 -3.14078 0.00074 0.00024 -3.14142 -3.14140 0.00036 0.00013 -3.14129 0.00001 3.14158 -3.14152 0.00005 0.00014 -3.14132 3.14157 0.00011 -0.00021 3.14125 3.14141 -0.00032 3.14159 0.00014 0.00013 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000041 0.005599 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331697e-06 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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 9 14 27 14 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 12 24 13 25 13 26 14 1.9838 1.4049 0.9946 1.2546 1.5542 1.5554 1.5607 1.5605 1.4302 1.4284 1.1056 1.1048 1.1057 1.1056 1.1059 1.1006 1.1059 1.1057 1.1007 1.407 1.4059 1.0914 1.4149 1.0937 1.4131 1.0932 1.4858 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 5 5 5 6 6 7 4 4 9 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 5 5 5 12 9 9 13 10 10 13 11 11 12 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 6 7 8 7 8 8 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 11 11 12 24 24 13 25 25 13 26 26 12 14 14 3 13 13 108.6773 111.9434 110.283 110.2697 106.6688 106.6716 110.9046 125.9482 119.4363 114.6154 112.2811 108.5331 112.2968 107.3495 108.8129 107.3298 110.5524 109.2357 112.7579 108.0427 108.2348 107.8748 109.219 110.5569 112.7554 108.0442 107.8818 108.2415 124.3689 112.7613 122.8698 123.7341 118.4271 117.8388 120.2871 121.0235 118.6894 119.5743 120.765 119.6607 118.9192 118.1565 122.9242 121.6741 112.3245 126.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 27 27 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 1 1 5 5 5 5 24 24 9 9 25 25 10 10 26 26 11 11 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 3 13 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 1 11 12 24 12 24 13 25 13 25 13 26 13 26 12 14 12 14 11 14 11 14 2 3 2 0.1228 -180.1377 180.0499 -0.0279 61.4573 -118.6205 -61.3628 118.5594 61.4022 -180.0919 -61.6009 -177.8836 -59.3776 59.1133 -59.2975 59.2084 177.6993 60.0642 178.8256 -61.2465 -61.707 57.0544 176.9824 -177.4882 -58.7268 61.2011 -178.7279 -59.9722 61.3484 -56.9627 61.7929 -176.8864 58.8168 177.5724 -61.1069 -0.0701 179.9119 180.0044 -0.0136 -179.9339 0.0604 -0.0032 -180.0088 -180.0018 0.0195 0.0143 -179.9644 0.0191 180.0149 -179.9753 0.0205 0.0022 -179.9771 179.9815 0.0021 -0.0182 179.9601 179.9859 -0.0357 180.1364 -0.1376 0.1579 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 0 244.02049999999986 AuxInfo=1/0/N:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447144 0.000000 5.475915 2.234857 0.000000 3.348098 6.501235 6.682113 0.000000 2.941734 5.011359 5.157398 1.538714 0.000000 4.875271 6.914177 7.535985 1.545705 2.549770 0.000000 3.172801 7.357922 7.263818 1.540785 2.532950 2.485821 0.000000 3.500485 7.208091 7.254183 1.539754 2.488882 2.493077 2.548653 0.000000 1.916044 4.782540 4.327311 2.601226 1.407275 3.886238 3.091824 3.199619 0.000000 4.215847 4.114981 4.842629 2.547911 1.410031 2.818457 3.684009 3.472544 2.396421 0.000000 2.795013 3.655451 2.931887 3.888042 2.455411 4.990910 4.416088 4.468234 1.398603 2.782333 0.000000 4.696339 2.722460 3.664194 3.848784 2.455495 4.200334 4.850731 4.665367 2.785944 1.392534 2.421875 0.000000 4.130456 2.361761 2.432160 4.379499 2.841611 5.119219 5.151125 5.078666 2.421305 2.416135 1.401120 1.401883 0.000000 5.249093 1.381343 1.209953 5.855411 4.317244 6.552002 6.577105 6.506796 3.761660 3.782578 2.474370 2.515462 1.476046 0.000000 5.419764 6.651884 7.499343 2.208221 2.831194 1.095279 3.468049 2.743110 4.216121 2.690550 5.161558 3.995256 5.075104 6.444700 0.000000 5.439264 8.009445 8.585712 2.187352 3.502967 1.096692 2.720250 2.739492 4.749907 3.907652 5.952709 5.293457 6.181028 7.626581 1.756572 0.000000 5.258704 6.733933 7.473631 2.200141 2.834133 1.095482 2.735628 3.468812 4.134365 2.851978 5.100879 4.116134 5.094484 6.462233 1.776103 1.763155 0.000000 3.056843 6.913281 6.727234 2.203488 2.577984 3.089896 1.095573 3.427408 2.877645 3.633981 4.023047 4.598692 4.759353 6.099771 4.048332 3.521242 2.995569 0.000000 4.233455 8.167727 8.229464 2.197453 3.408699 2.486904 1.096242 3.132431 4.143212 4.357627 5.437213 5.600871 6.059171 7.486632 3.565996 2.340420 2.601088 1.757230 0.000000 2.775946 7.955604 7.598940 2.205983 3.137303 3.361665 1.095776 2.598928 3.340480 4.452366 4.694863 5.546611 5.648971 7.040930 4.263106 3.436901 3.779877 1.768790 1.746290 0.000000 4.264390 8.259876 8.340097 2.185604 3.459355 2.719793 2.803831 1.095778 4.211976 4.397119 5.525112 5.664287 6.146215 7.586280 3.048595 2.507078 3.740036 3.849123 3.046115 2.723838 0.000000 4.155173 6.907700 7.148335 2.192380 2.732143 2.758561 3.508095 1.095421 3.525973 3.341180 4.588009 4.441650 4.975551 6.338321 2.554816 3.117228 3.772851 4.298652 4.060737 3.673963 1.767197 0.000000 2.777437 7.296490 7.015461 2.208347 2.774866 3.477332 2.836172 1.095161 2.975417 3.949753 4.214837 4.954423 5.068107 6.427558 3.778269 3.749046 4.357298 3.589483 3.610449 2.513159 1.758303 1.761881 0.000000 5.108879 4.725084 5.773823 2.740580 2.172275 2.382773 3.968038 3.655410 3.397460 1.092695 3.874584 2.132813 3.392521 4.646176 1.987484 3.436598 2.346156 4.065103 4.403282 4.847216 4.405535 3.409018 4.378210 0.000000 2.866378 4.014582 2.631211 4.780101 3.452171 5.993944 5.119187 5.236377 2.180520 3.880241 1.097973 3.412065 2.159078 2.661962 6.212680 6.909452 6.115225 4.660175 6.174021 5.224875 6.269153 5.409308 4.791525 4.972343 0.000000 5.789836 2.363334 3.948588 4.713795 3.444704 4.784301 5.768568 5.524760 3.880220 2.165896 3.412795 1.094288 2.163476 2.738859 4.414696 5.866320 4.598302 5.520069 6.419804 6.536117 6.476611 5.178193 5.910725 2.459179 4.312036 0.000000 7.224218 0.995431 2.345387 7.479586 5.977401 7.908652 8.302135 8.161791 5.654702 5.110135 4.436329 3.717659 3.246135 1.982201 7.637932 9.004180 7.711131 7.817961 9.124201 8.873027 9.222892 7.848704 8.203520 5.707257 4.613386 3.307052 0.000000 0.7506040 0.3471815 0.2508680 -9.93422 -9.93054 -9.92780 -9.92075 -9.91842 -9.88914 -9.88362 -9.88099 -1.03593 -0.94699 -0.82375 -0.76797 -0.75947 -0.70311 -0.68240 -0.62968 -0.62559 -0.61699 -0.56237 -0.55008 -0.51099 -0.48381 -0.44160 -0.43316 -0.41598 -0.41464 -0.40571 -0.40121 -0.39028 -0.38551 -0.37010 -0.36899 -0.34211 -0.33962 -0.33771 -0.32418 -0.32106 -0.30369 -0.29789 -0.29071 -0.28629 -0.27965 -0.25064 -0.24406 -0.23772 -0.22569 -0.08942 -0.05509 -0.03904 0.00304 0.03645 0.04223 0.04483 0.04928 0.08377 0.09894 0.10028 0.11137 0.12190 0.13536 0.13754 0.13916 0.14223 0.15985 0.16571 0.17088 0.17721 0.18076 0.19451 0.19946 0.20457 0.20972 0.22761 0.23490 0.24552 0.25060 0.25437 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80561 -18.76591 -10.03853 -9.96653 -9.93836 -9.93422 -9.93054 -9.92780 -9.92075 -9.91842 -9.88914 -9.88362 -9.88099 -1.03593 -0.94699 -0.82375 -0.76797 -0.75947 -0.70311 -0.68240 -0.62968 -0.62559 -0.61699 -0.56237 -0.55008 -0.51099 -0.48381 -0.44160 -0.43316 -0.41598 -0.41464 -0.40571 -0.40121 -0.39028 -0.38551 -0.37010 -0.36899 -0.34211 -0.33962 -0.33771 -0.32418 -0.32106 -0.30369 -0.29789 -0.29071 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0.50080 -0.00924 -0.00220 -0.00423 0.00455 0.00272 0.00465 0.00005 -0.00431 0.00458 0.00128 0.01184 0.00110 -0.02693 0.01675 0.00041 -0.00003 -0.00152 0.00045 0.00016 0.00114 0.00033 0.00012 0.00061 0.00025 0.00015 0.00010 0.00015 0.01073 -0.00601 -0.00556 0.00457 0.00332 0.01451 -0.00923 0.01366 -0.00138 0.04971 0.03210 0.07256 0.01213 -0.05959 0.00999 -0.03702 -0.02891 -0.00405 -0.03524 0.01393 0.00446 0.02279 -0.02366 -0.01051 0.08924 0.03337 -0.00774 0.02027 0.01790 -0.00222 0.00309 -0.00048 0.00049 0.00010 -0.00896 -0.00146 0.02199 -0.00104 -0.00019 0.00220 -0.07661 -0.00508 0.92330 0.97271 0.31800 -0.01036 -0.03729 -0.04486 0.03221 0.14497 -0.18216 0.19628 -0.10110 0.14005 0.17113 0.03866 0.26261 -0.72868 0.17240 -0.24814 -0.19220 -0.19023 0.00988 0.26861 -0.09475 -0.20323 0.09427 0.31622 0.09584 0.15364 0.60271 -0.10862 -0.16749 -0.12271 0.00242 -0.26484 -0.00288 -0.03901 0.06361 -0.04225 -0.02108 0.10911 0.05352 -0.28310 -0.18040 -0.39409 0.09877 -0.06656 0.18169 0.07164 0.10153 -0.28354 -0.39137 0.09026 0.01057 0.03846 -0.17838 -0.24475 0.03326 -0.03377 -0.00903 -0.03573 -0.05247 0.00163 -0.09976 0.01264 0.18783 -0.41796 -0.08024 -0.00017 0.58891 0.02990 -1.56933 -0.75303 -0.49573 -0.28193 0.09944 -0.06883 0.05788 0.39448 0.99746 0.25535 -0.19625 0.11436 -0.36169 -0.28914 -0.15730 -0.43017 -0.15408 -0.06737 0.19995 0.24031 0.23403 -0.06847 -0.14733 -0.10328 -0.14933 -0.03393 -0.15892 -0.32516 -0.08342 -0.01614 0.06544 -0.03684 -0.01940 -0.04478 0.00002 0.01291 -0.03081 -0.01361 -0.01293 0.02220 -0.00726 -0.00213 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 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 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 1.21303 0.79033 1.30001 1.02342 1.35234 0.45873 0.24092 0.53971 0.02183 0.01635 0.02202 1.13229 0.85946 0.94743 0.88154 1.04139 1.15976 1.26757 0.26436 0.37559 0.52015 1.13244 0.85923 0.97209 0.83731 1.22653 1.15917 1.02609 0.35008 0.29145 0.36498 1.17434 0.81394 0.72724 0.49575 0.83913 0.87250 0.87096 -0.00531 0.01087 -0.00811 1.17443 0.81380 0.75913 0.40254 0.92507 0.90266 0.74737 -0.11409 -0.37271 0.17934 1.17424 0.81420 0.72619 0.71484 0.92167 0.87056 0.92406 0.26911 0.14519 0.23181 1.17422 0.81424 0.72317 0.72348 0.91564 0.92463 0.88401 0.24052 0.21159 0.16909 1.17423 0.81423 0.72554 0.69914 0.91652 0.93145 0.87266 0.21544 0.23037 0.15123 1.17443 0.81376 0.73555 0.77722 0.90902 0.82110 0.83506 0.12217 -0.04833 0.28811 1.17434 0.81394 0.75035 0.55753 0.93122 0.93683 0.76701 0.00022 0.16978 0.24996 1.17436 0.81386 0.75327 0.56123 0.91545 0.95652 0.75114 0.05731 0.17341 0.19686 1.17436 0.81392 0.75133 0.57753 0.94308 0.94097 0.73894 0.07998 0.13605 0.21664 1.17429 0.81393 0.75575 0.42513 0.88791 0.93750 0.81371 -0.04976 -0.24796 0.22917 1.17455 0.81381 0.80774 0.18931 0.93258 0.81021 0.74127 0.14653 0.10862 0.16612 0.51795 0.26984 0.51466 0.25138 0.51505 0.25108 0.51401 0.24150 0.51618 0.25115 0.51334 0.24007 0.51449 0.26264 0.51500 0.25943 0.51353 0.24757 0.51705 0.22953 0.50627 0.20821 0.51075 0.20948 0.46971 0.14453 -1.5706 -2.9032 0.2877 3.3133 -85.5935 -93.5286 -94.1544 -5.8094 0.8771 -0.1140 5.4986 -2.4364 -3.0622 -5.8094 0.8771 -0.1140 95.9409 -72.9826 13.1660 14.9457 -66.8883 8.6139 25.4787 -22.9251 6.1520 0.5022 -3041.9157 -1241.9337 -296.0271 -157.5521 6.4732 39.8880 43.7038 -24.0528 51.6864 -807.6994 -621.7941 -269.8349 21.8546 -6.2076 26.2051 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:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.543708 0.000000 5.435571 2.323481 0.000000 3.483135 6.617717 6.733388 0.000000 3.030510 5.116782 5.193590 1.554159 0.000000 5.028700 7.024950 7.605487 1.555405 2.577086 0.000000 3.492461 7.438016 7.341484 1.560728 2.555974 2.499559 0.000000 3.491836 7.436594 7.339385 1.560539 2.555612 2.499453 2.570845 0.000000 1.983780 4.848811 4.306448 2.659038 1.430166 3.951351 3.236793 3.235652 0.000000 4.302520 4.195600 4.878992 2.576409 1.428427 2.844357 3.641403 3.640594 2.405745 0.000000 2.841657 3.702442 2.900278 3.949911 2.491878 5.055667 4.543002 4.541070 1.407048 2.791240 0.000000 4.782866 2.789811 3.713859 3.899090 2.499523 4.240419 4.846970 4.845499 2.807957 1.405937 2.435669 0.000000 4.201260 2.401468 2.443991 4.449199 2.896912 5.184061 5.224665 5.222634 2.447430 2.436080 1.414923 1.413069 0.000000 5.300734 1.404852 1.254593 5.934723 4.381770 6.629942 6.661143 6.658537 3.789462 3.820381 2.488728 2.546916 1.485821 0.000000 5.499686 6.805196 7.569638 2.223912 2.871046 1.105639 3.493833 2.754505 4.247038 2.801831 5.201746 4.096783 5.152448 6.535503 0.000000 5.568591 8.128553 8.648529 2.175380 3.518858 1.104803 2.698083 2.696553 4.801442 3.942497 6.009109 5.342308 6.246318 7.705723 1.780881 0.000000 5.500426 6.809115 7.573446 2.224120 2.872854 1.105654 2.753268 3.493771 4.249039 2.805242 5.204820 4.100796 5.156347 6.539929 1.798149 1.780668 0.000000 4.076530 7.187475 7.246131 2.206770 2.806948 2.750601 1.105618 3.534256 3.529724 3.578030 4.643361 4.684598 5.141876 6.515439 3.786966 3.072807 2.541381 0.000000 4.306413 8.476187 8.431231 2.190049 3.511390 2.690915 1.105945 2.791952 4.265668 4.531904 5.608947 5.819398 6.283109 7.735282 3.716476 2.416212 3.034121 1.789677 0.000000 2.700411 7.552766 7.113312 2.230740 2.847568 3.491189 1.100610 2.863248 3.015340 4.125613 4.306002 5.158094 5.239228 6.607057 4.393109 3.710337 3.795907 1.787533 1.783726 0.000000 4.306866 8.474547 8.429445 2.189650 3.510935 2.689762 2.792366 1.105922 4.265067 4.530662 5.607551 5.817671 6.281248 7.732886 3.034862 2.413408 3.714698 3.795949 2.556770 3.183506 0.000000 4.074477 7.184176 7.241368 2.206693 2.805861 2.751318 3.534397 1.105662 3.526923 3.576328 4.639028 4.681449 5.137449 6.509918 2.543590 3.071701 3.788314 4.383392 3.796238 3.886628 1.789710 0.000000 2.699818 7.552525 7.112215 2.230585 2.847942 3.491091 2.862443 1.100669 3.014897 4.125737 4.304889 5.157710 5.238232 6.605490 3.797214 3.708737 4.393034 3.886238 3.181431 2.716802 1.783834 1.787691 0.000000 5.194100 4.813158 5.824116 2.740212 2.171600 2.370588 3.846561 3.846198 3.402635 1.091403 3.882404 2.144982 3.412011 4.688517 2.160823 3.451600 2.164352 3.710581 4.553915 4.567737 4.552703 3.710077 4.568142 0.000000 2.879883 4.044028 2.564218 4.839128 3.481200 6.058149 5.277512 5.275184 2.182270 3.884925 1.093722 3.421332 2.164268 2.664269 6.234420 6.963067 6.237531 5.413236 6.330948 4.844222 6.329382 5.408119 4.842540 4.976009 0.000000 5.875083 2.439639 4.030926 4.754305 3.483351 4.808782 5.726472 5.725093 3.901105 2.178067 3.427758 1.093159 2.172693 2.777572 4.529617 5.906500 4.533838 5.465446 6.647283 6.137146 6.645418 5.462580 6.136880 2.474913 4.324065 0.000000 7.263541 0.994626 2.385443 7.579273 6.061723 8.018183 8.365611 8.364450 5.683064 5.185337 4.439548 3.780447 3.255909 1.964135 7.791995 9.121401 7.795687 8.103838 9.418310 8.425448 9.416927 8.100947 8.425496 5.804424 4.588283 3.403552 0.000000 0.7074882 0.3405779 0.2427077 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5995 NPrTT= 29964 LenC2= 5577 LenP2D= 19069. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 5.44D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -589.711659343189 -589.744714465643 -0.033055122454 -589.956178713396 -0.211464247752 -589.907546620662 0.048632092734 -590.035297951043 -0.127751330381 -590.043414387196 -0.008116436153 -590.044012902890 -0.000598515694 -590.044118943528 -0.000106040638 -590.044121178501 -0.000002234972 -590.044121465171 -0.000000286670 -590.044121494125 -0.000000028954 -590.044121504301 -0.000000010176 -590.044121504748 -0.000000000447 -590.044121504802 -0.000000000054 -590.044121504812 -0.000000000009 -590.044121505 15 5.789349080706e+02 -3.059727120878e+03 1.045922504378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874413. IVT= 104275 IEndB= 104275 NGot= 939524096 MDV= 841020416 LenX= 841020416 LenY= 840992086 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.17919299e-01 -1.14219188e+00 1.13206525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.007415892 0.020527853 -0.000876639 0.005704727 -0.029810652 0.003311245 0.027763268 0.065970135 -0.007058053 0.000652743 -0.005870015 0.001047187 -0.012633267 -0.005290403 0.000131486 0.000311049 -0.001505376 0.001351354 -0.009066860 0.006284199 -0.007653753 -0.003811326 0.004165615 0.006339996 0.009702556 -0.001410614 0.000298160 0.000223364 -0.009016184 0.001185815 0.005087731 0.009000068 -0.000846811 0.006662174 -0.010721885 0.001695178 0.005333831 0.002095744 -0.000345993 -0.019598571 -0.042525254 0.004533774 0.001366944 -0.003635357 0.005275454 -0.005330033 0.002682434 0.000212966 0.002775100 -0.002686751 -0.005757294 0.003459143 0.000823677 -0.004148413 -0.003954151 -0.006221846 -0.000262130 0.000459174 0.003875017 0.000777549 -0.006881563 -0.001857086 -0.001275264 0.002857974 -0.004723966 0.004495135 0.001796010 0.004891495 -0.000678164 -0.000351773 0.001666318 -0.001350030 -0.001196059 -0.002217753 0.000252372 -0.000138918 0.001363666 -0.000172908 -0.003777375 0.004146923 -0.000482218 0.065970135 0.011199180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.056064582859 -590.056082877749 -0.000018294891 -590.056082975210 -0.000000097461 -590.056082971367 0.000000003843 -590.056083003599 -0.000000032232 -590.056083004981 -0.000000001382 -590.056083005088 -0.000000000107 -590.056083005134 -0.000000000046 -590.056083005111 0.000000000023 -590.056083005 9 5.782373924547e+02 -3.035556176710e+03 1.034224206794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874413. IVT= 104275 IEndB= 104275 NGot= 939524096 MDV= 841020416 LenX= 841020416 LenY= 840992086 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= 14028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816278 -18.770902 -10.044652 -9.975233 -9.947275 -9.940912 -9.936926 -9.931954 -9.927233 -9.924360 -9.894206 -9.887143 -9.887133 -1.021131 -0.940585 -0.815739 -0.760188 -0.754183 -0.701315 -0.682889 -0.626084 -0.621840 -0.616070 -0.561666 -0.548941 -0.509675 -0.479927 -0.441009 -0.430945 -0.418665 -0.407103 -0.406563 -0.399504 -0.388624 -0.381896 -0.371836 -0.362887 -0.344399 -0.338202 -0.335862 -0.326045 -0.323132 -0.305718 -0.300553 -0.291211 -0.283754 -0.281393 -0.252487 -0.244230 -0.240247 -0.228670 -0.098528 -0.058818 -0.057613 -0.009121 0.034070 0.044767 0.046503 0.048937 0.080512 0.090811 0.094065 0.109546 0.118817 0.131095 0.132842 0.137959 0.148751 0.152609 0.159541 0.162654 0.169677 0.169833 0.193286 0.198225 0.200311 0.207201 0.220007 0.231229 0.234613 0.243416 0.254502 0.256005 0.273713 0.284580 0.290677 0.295154 0.300463 0.318025 0.322234 0.342903 0.352379 0.352859 0.360866 0.369183 0.374778 0.380484 0.393681 0.395796 0.399126 0.412716 0.420808 0.423551 0.434178 0.449635 0.456967 0.470264 0.484714 0.487713 0.496448 0.508574 0.520273 0.528316 0.555990 0.587515 0.597239 0.606561 0.640810 0.651748 0.665027 0.696401 0.714330 0.739900 0.768730 0.789391 0.826388 0.836445 0.861924 0.887759 0.933844 0.945042 0.959453 0.970053 1.002237 1.022845 1.042373 1.067871 1.080933 1.105192 1.129752 1.137328 1.144744 1.148026 1.166901 1.173691 1.222805 1.246338 1.308080 1.315217 1.406495 1.488113 1.578440 1.714916 8.345232 22.277474 22.467257 22.543376 22.571798 22.597622 22.630226 22.633575 22.666500 22.695653 22.721760 22.781000 41.454720 41.537023 29.116227 29.117149 15.956685 15.956264 15.955897 15.953500 15.960862 15.952974 15.953757 15.953715 15.956004 15.955824 15.956834 2.506667 2.847753 1.390897 1.152797 1.149267 1.589732 1.441019 1.361627 1.332699 1.691049 1.497314 1.714518 1.333590 1.419136 1.483989 1.347651 1.699481 1.723841 1.407173 1.035049 1.169029 1.099606 1.488428 0.972900 1.999357 1.117300 1.087037 1.051354 1.409547 1.292613 1.221993 1.299639 1.048083 2.228818 0.921395 1.327802 2.432472 1.080377 1.833011 1.417643 1.477109 1.977898 1.443998 0.501751 0.345516 0.325913 1.029451 1.767969 1.092353 1.276295 1.276206 1.381651 1.125743 1.852062 1.661637 1.317352 1.068097 1.172665 0.957605 1.372633 1.157086 1.312957 1.208793 1.272923 1.592869 1.463045 1.494236 1.570108 1.252801 1.465844 1.263698 1.288567 1.875055 1.242557 1.447886 1.608852 1.320747 1.460972 1.537653 1.649537 1.799500 1.881136 2.063110 2.239085 1.020242 2.152248 1.949145 2.148075 2.069253 1.686014 1.413037 2.660253 1.983294 1.478089 2.079144 2.445882 1.254368 2.225321 1.655716 1.598839 1.788437 2.789479 2.566607 3.081690 2.486357 2.659005 2.052726 2.253225 2.217967 2.091524 2.476921 2.609517 3.001776 2.742241 2.334792 2.932712 2.791762 2.928194 3.202601 3.001334 2.987644 2.911675 2.801123 2.935789 2.633770 2.884774 3.024361 2.832921 2.597161 2.602598 2.642922 2.858126 2.674440 2.556992 3.062510 2.771708 2.992492 3.042056 4.801640 5.180738 3.627626 57.409185 57.405744 57.407519 57.400825 57.399302 57.394773 57.397923 57.391626 57.386340 57.396559 57.382232 105.853631 105.841352 5.782373924547D+02 PT2266.100S 2018-03-30T18:10:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0.021308 -0.449536 -0.219368 0.208672 0.582455 -0.791877 -0.780576 -0.730806 -0.428083 -0.351175 -0.353411 -0.372813 0.260332 0.109273 0.212213 0.233950 0.233873 0.244484 0.232673 0.246586 0.222870 0.225563 0.238908 0.253423 0.285517 0.279777 0.385769 0.00000 -9.94091 -9.93693 -9.93195 -9.92723 -9.92436 -9.89421 -9.88714 -9.88713 -1.02113 -0.94058 -0.81574 -0.76019 -0.75418 -0.70131 -0.68289 -0.62608 -0.62184 -0.61607 -0.56167 -0.54894 -0.50967 -0.47993 -0.44101 -0.43095 -0.41866 -0.40710 -0.40656 -0.39950 -0.38862 -0.38190 -0.37184 -0.36289 -0.34440 -0.33820 -0.33586 -0.32604 -0.32313 -0.30572 -0.30055 -0.29121 -0.28375 -0.28139 -0.25249 -0.24423 -0.24025 -0.22867 -0.09853 -0.05882 -0.05761 -0.00912 0.03407 0.04477 0.04650 0.04894 0.08051 0.09081 0.09406 0.10955 0.11882 0.13109 0.13284 0.13796 0.14875 0.15261 0.15954 0.16265 0.16968 0.16983 0.19329 0.19822 0.20031 0.20720 0.22001 0.23123 0.23461 0.24342 0.25450 0.25600 0.27371 0.28458 0.29068 0.29515 0.30046 0.31803 0.32223 0.34290 0.35238 0.35286 0.36087 0.36918 0.37478 0.38048 0.39368 0.39580 0.39913 0.41272 0.42081 0.42355 0.43418 0.44964 0.45697 0.47026 0.48471 0.48771 0.49645 0.50857 0.52027 0.52832 0.55599 0.58752 0.59724 0.60656 0.64081 0.65175 0.66503 0.69640 0.71433 0.73990 0.76873 0.78939 0.82639 0.83644 0.86192 0.88776 0.93384 0.94504 0.95945 0.97005 1.00224 1.02285 1.04237 1.06787 1.08093 1.10519 1.12975 1.13733 1.14474 1.14803 1.16690 1.17369 1.22281 1.24634 1.30808 1.31522 1.40649 1.48811 1.57844 1.71492 8.34523 22.27747 22.46726 22.54338 22.57180 22.59762 22.63023 22.63357 22.66650 22.69565 22.72176 22.78100 41.45472 41.53702 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81628 -18.77090 -10.04465 -9.97523 -9.94728 -9.94091 -9.93693 -9.93195 -9.92723 -9.92436 -9.89421 -9.88714 -9.88713 -1.02113 -0.94058 -0.81574 -0.76019 -0.75418 -0.70131 -0.68289 -0.62608 -0.62184 -0.61607 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1.17369 1.22281 1.24634 1.30808 1.31522 1.40649 1.48811 1.57844 1.71492 8.34523 22.27747 22.46726 22.54338 22.57180 22.59762 22.63023 22.63357 22.66650 22.69565 22.72176 22.78100 41.45472 41.53702 -0.00002 0.00002 -0.00011 0.00039 -0.00017 -0.00014 -0.00018 -0.00003 -0.00009 -0.00009 -0.00014 0.00001 0.00008 0.00031 0.00065 0.16655 0.34974 0.31910 -0.05340 0.29987 0.02871 -0.00002 -0.01067 0.11609 0.04447 0.05733 -0.09932 -0.00981 0.00960 0.04669 0.03149 -0.00124 0.00015 -0.09291 0.01791 0.02458 0.00004 0.03333 0.01264 0.00005 -0.00003 -0.03029 -0.01507 0.00000 0.00787 0.00001 -0.00001 -0.00688 0.00001 -0.00214 0.00000 0.00013 0.00033 -0.19144 -0.00018 -0.02217 -0.02299 0.00004 -0.01689 0.07253 0.00004 0.00957 0.03538 0.01733 0.02737 0.00054 0.00026 -0.01037 -0.06005 -0.00043 0.03653 -0.01182 -0.07605 -0.00356 -0.04215 -0.00152 -0.09747 -0.07058 0.03021 0.00004 -0.00633 -0.00072 -0.07830 0.01336 0.00025 0.04731 0.00010 0.00333 -0.06181 0.00033 0.00017 0.04322 0.00881 -0.01109 -0.07927 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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 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 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 1.21485 0.78628 1.30412 1.00187 1.35407 0.48392 0.24819 0.55729 0.01972 0.01357 0.02084 1.13236 0.85938 0.95261 0.89321 1.03438 1.14119 1.26980 0.25691 0.37950 0.52036 1.13254 0.85915 0.97623 0.85813 1.24114 1.11035 1.02106 0.38286 0.28475 0.37833 1.17440 0.81397 0.72462 0.52499 0.82578 0.86594 0.86356 0.05725 0.02090 0.01736 1.17448 0.81384 0.75817 0.44227 0.91930 0.89078 0.73923 -0.13047 -0.37626 0.18390 1.17427 0.81421 0.72419 0.71601 0.91722 0.86552 0.91814 0.25902 0.13697 0.22192 1.17426 0.81426 0.72404 0.70482 0.90442 0.92876 0.86880 0.20097 0.21313 0.15197 1.17426 0.81426 0.72404 0.70479 0.90375 0.92957 0.86870 0.20020 0.21453 0.15110 1.17453 0.81377 0.73690 0.79739 0.89850 0.79029 0.82737 0.13072 -0.03309 0.28163 1.17437 0.81396 0.75066 0.57308 0.92395 0.93383 0.76067 -0.00543 0.17658 0.25999 1.17438 0.81388 0.75487 0.56489 0.90966 0.95815 0.74504 0.04081 0.16732 0.20115 1.17438 0.81395 0.75181 0.57953 0.93521 0.94080 0.73469 0.08631 0.12618 0.21964 1.17433 0.81396 0.75544 0.44239 0.88166 0.93186 0.80691 -0.06741 -0.23836 0.23664 1.17464 0.81385 0.80605 0.23673 0.91500 0.80056 0.72563 0.14314 0.09678 0.17822 0.51174 0.26931 0.51119 0.26296 0.51172 0.26926 0.51046 0.26999 0.51048 0.27784 0.51010 0.25595 0.51050 0.27788 0.51044 0.27002 0.51006 0.25605 0.51777 0.21796 0.50669 0.20194 0.51123 0.21372 0.47189 0.14142 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 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 -0.004738 -0.439716 -0.244542 0.111235 0.584777 -0.747477 -0.685434 -0.685199 -0.418004 -0.361656 -0.330154 -0.362514 0.262579 0.109411 0.218954 0.225849 0.219025 0.219550 0.211675 0.233958 0.211620 0.219541 0.233882 0.264273 0.291369 0.275050 0.386688 0.00000 -5.93997080e-01 -1.25418239e+00 -1.50208935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5098 -3.1878 -0.0382 3.5275 -85.1303 -94.5305 -94.8247 -5.5368 -0.0028 -0.0403 6.3649 -3.0353 -3.3296 -5.5368 -0.0028 -0.0403 93.6240 -80.1537 -1.2697 11.7736 -69.4130 -0.7151 24.0470 -25.7654 -0.5306 -0.4030 -3082.4293 -1314.6052 -288.1754 -160.5732 -8.9873 27.9996 -4.3490 -9.4630 -4.8991 -855.2992 -641.9172 -282.0232 -3.4532 -3.7841 23.8065 0 -590.056083 4.856E-9 7.804E-5 4.7321439,-2.2566978,-2.4754461,-4.1164802,-0.0020916,-0.0299275 C01 [X(C11H13Br1O2)] -0.5939971 -1.2541824 -0.0150209 @ 0.000050929 -0.000011980 -0.000020991 -0.000015173 0.000057178 0.000158744 -0.000012762 -0.000119018 0.000211666 0.000004783 0.000012676 -0.000089200 0.000029864 0.000018750 0.000061751 -0.000029658 0.000005167 0.000010608 -0.000000865 -0.000039990 0.000024062 -0.000017988 0.000005261 0.000020074 0.000025659 -0.000007028 -0.000012441 0.000008482 0.000016577 -0.000035771 -0.000025659 0.000008516 0.000021885 0.000004369 0.000045433 0.000010940 0.000004773 -0.000028619 0.000172977 -0.000050060 0.000056065 -0.000572485 -0.000051298 0.000015844 -0.000017968 0.000015452 -0.000015670 0.000004251 0.000021596 0.000027615 0.000027876 -0.000007012 0.000004779 0.000017163 0.000033889 -0.000015504 0.000018386 -0.000010340 -0.000003303 0.000021895 0.000022678 0.000009765 0.000009134 -0.000019886 0.000007930 -0.000030537 -0.000018779 -0.000054992 -0.000005020 0.000015025 0.000004880 -0.000019185 0.000006212 -0.000002550 -0.000009726 0.000001770 0.000001896 0.000011785 0.000013998 0.000000322 0.000010125 244.02049999999986 AuxInfo=1/0/N:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282992 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.02049999999986 0 1 AuxInfo=1/0/N:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9033.inp" -scrdir="/scratch/" chk=000282992-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 000282992 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 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 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 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 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| 0.000574 0.000096 0.007187 0.002162 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.759781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.0385156469 167 383 167 51 51 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 27 27 27 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 0 244.02049999999986 AuxInfo=1/0/N:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.543707 0.000000 5.435571 2.323481 0.000000 3.483135 6.617716 6.733387 0.000000 3.030511 5.116781 5.193590 1.554159 0.000000 5.028700 7.024949 7.605487 1.555405 2.577086 0.000000 3.492461 7.438016 7.341485 1.560727 2.555974 2.499559 0.000000 3.491836 7.436593 7.339385 1.560539 2.555612 2.499452 2.570845 0.000000 1.983781 4.848810 4.306448 2.659037 1.430166 3.951351 3.236794 3.235652 0.000000 4.302520 4.195600 4.878992 2.576408 1.428426 2.844357 3.641403 3.640594 2.405744 0.000000 2.841657 3.702442 2.900279 3.949911 2.491878 5.055667 4.543003 4.541069 1.407048 2.791239 0.000000 4.782866 2.789810 3.713859 3.899090 2.499523 4.240419 4.846971 4.845499 2.807957 1.405937 2.435669 0.000000 4.201259 2.401468 2.443991 4.449198 2.896911 5.184060 5.224666 5.222633 2.447429 2.436080 1.414923 1.413069 0.000000 5.300734 1.404852 1.254594 5.934723 4.381769 6.629942 6.661143 6.658536 3.789462 3.820380 2.488728 2.546916 1.485821 0.000000 5.499686 6.805196 7.569638 2.223912 2.871046 1.105638 3.493832 2.754505 4.247038 2.801832 5.201745 4.096784 5.152448 6.535503 0.000000 5.568592 8.128553 8.648530 2.175380 3.518858 1.104804 2.698083 2.696553 4.801442 3.942497 6.009109 5.342308 6.246317 7.705723 1.780880 0.000000 5.500426 6.809115 7.573447 2.224119 2.872854 1.105653 2.753268 3.493770 4.249039 2.805243 5.204820 4.100796 5.156347 6.539929 1.798148 1.780667 0.000000 4.076530 7.187475 7.246131 2.206770 2.806948 2.750601 1.105619 3.534256 3.529724 3.578030 4.643361 4.684598 5.141875 6.515439 3.786965 3.072806 2.541381 0.000000 4.306414 8.476187 8.431231 2.190049 3.511391 2.690915 1.105945 2.791951 4.265668 4.531904 5.608947 5.819398 6.283109 7.735282 3.716475 2.416212 3.034121 1.789677 0.000000 2.700411 7.552766 7.113311 2.230739 2.847568 3.491189 1.100610 2.863248 3.015340 4.125612 4.306002 5.158095 5.239227 6.607056 4.393108 3.710337 3.795907 1.787533 1.783726 0.000000 4.306866 8.474547 8.429446 2.189651 3.510936 2.689762 2.792366 1.105923 4.265067 4.530662 5.607551 5.817672 6.281248 7.732886 3.034862 2.413409 3.714698 3.795950 2.556771 3.183506 0.000000 4.074477 7.184175 7.241368 2.206694 2.805861 2.751318 3.534397 1.105662 3.526923 3.576328 4.639028 4.681449 5.137449 6.509918 2.543590 3.071702 3.788314 4.383392 3.796238 3.886627 1.789710 0.000000 2.699819 7.552525 7.112215 2.230585 2.847943 3.491091 2.862443 1.100669 3.014898 4.125737 4.304889 5.157711 5.238232 6.605491 3.797213 3.708738 4.393033 3.886239 3.181431 2.716802 1.783833 1.787690 0.000000 5.194100 4.813157 5.824116 2.740212 2.171599 2.370587 3.846561 3.846197 3.402634 1.091403 3.882404 2.144982 3.412010 4.688516 2.160823 3.451600 2.164353 3.710580 4.553915 4.567737 4.552703 3.710078 4.568142 0.000000 2.879883 4.044028 2.564219 4.839128 3.481200 6.058149 5.277513 5.275184 2.182270 3.884925 1.093722 3.421333 2.164268 2.664269 6.234420 6.963067 6.237531 5.413236 6.330948 4.844222 6.329382 5.408118 4.842540 4.976009 0.000000 5.875084 2.439639 4.030926 4.754304 3.483350 4.808782 5.726472 5.725092 3.901105 2.178066 3.427758 1.093158 2.172694 2.777572 4.529617 5.906500 4.533838 5.465446 6.647282 6.137146 6.645418 5.462580 6.136880 2.474912 4.324065 0.000000 7.263541 0.994626 2.385443 7.579273 6.061723 8.018182 8.365611 8.364450 5.683064 5.185337 4.439548 3.780447 3.255909 1.964135 7.791995 9.121401 7.795687 8.103838 9.418310 8.425448 9.416927 8.100947 8.425496 5.804424 4.588283 3.403552 0.000000 C11H13BrO2 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 0 244.02049999999986 AuxInfo=1/0/N:6,7,8,12,10,11,13,5,9,14,4,1,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s5;s9;s10;s11s12;s2s3s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7074882 0.3405779 0.2427077 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= 5995 NPrTT= 29964 LenC2= 5577 LenP2D= 19069. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 5.44D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -589.732837328616 -589.728837830123 0.003999498492 -589.932028036901 -0.203190206777 -589.049217959670 0.882810077231 -589.963324352520 -0.914106392850 -590.055155008723 -0.091830656203 -590.055769579936 -0.000614571213 -590.056018816263 -0.000249236328 -590.056034457107 -0.000015640843 -590.056036255113 -0.000001798006 -590.056036403551 -0.000000148438 -590.056036424456 -0.000000020905 -590.056036426174 -0.000000001718 -590.056036426487 -0.000000000312 -590.056036426513 -0.000000000026 -590.056036426511 0.000000000002 -590.056036427 16 5.782374929990e+02 -3.035556127989e+03 1.034224082917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874689. IVT= 104551 IEndB= 104551 NGot= 939524096 MDV= 841020140 LenX= 841020140 LenY= 840991810 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100778256. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.04D-15 1.19D-09 XBig12= 3.64D+02 1.27D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.04D-15 1.19D-09 XBig12= 1.23D+02 2.66D+00. 81 vectors produced by pass 2 Test12= 7.04D-15 1.19D-09 XBig12= 5.30D-01 1.18D-01. 81 vectors produced by pass 3 Test12= 7.04D-15 1.19D-09 XBig12= 3.33D-04 3.00D-03. 54 vectors produced by pass 4 Test12= 7.04D-15 1.19D-09 XBig12= 7.18D-08 3.39D-05. 8 vectors produced by pass 5 Test12= 7.04D-15 1.19D-09 XBig12= 5.62D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.19D-09 XBig12= 1.26D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.686 -2.573 157.088 -0.007 -0.017 79.435 335.139 -8.499 324.248 -0.028 -0.042 121.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1358.400S 2018-03-30T18:16:20.000+02:00 -18.81628 -18.77090 -10.04465 -9.97524 -9.94728 -9.94092 -9.93692 -9.93196 -9.92724 -9.92437 -9.89420 -9.88715 -9.88714 -1.02113 -0.94058 -0.81574 -0.76019 -0.75418 -0.70132 -0.68289 -0.62608 -0.62184 -0.61607 -0.56167 -0.54894 -0.50967 -0.47993 -0.44101 -0.43094 -0.41866 -0.40710 -0.40656 -0.39950 -0.38863 -0.38190 -0.37184 -0.36290 -0.34440 -0.33820 -0.33587 -0.32605 -0.32313 -0.30572 -0.30056 -0.29121 -0.28376 -0.28139 -0.25247 -0.24424 -0.24025 -0.22867 -0.09854 -0.05883 -0.05761 -0.00912 0.03407 0.04476 0.04653 0.04888 0.08051 0.09081 0.09407 0.10954 0.11882 0.13109 0.13284 0.13796 0.14875 0.15261 0.15954 0.16266 0.16967 0.16982 0.19327 0.19822 0.20031 0.20719 0.21998 0.23122 0.23461 0.24341 0.25444 0.25600 0.27372 0.28457 0.29069 0.29509 0.30047 0.31799 0.32222 0.34288 0.35237 0.35284 0.36086 0.36919 0.37475 0.38046 0.39368 0.39578 0.39915 0.41271 0.42079 0.42353 0.43413 0.44965 0.45698 0.47028 0.48472 0.48771 0.49644 0.50857 0.52025 0.52831 0.55603 0.58751 0.59726 0.60656 0.64081 0.65175 0.66503 0.69642 0.71434 0.73992 0.76871 0.78941 0.82638 0.83644 0.86192 0.88777 0.93384 0.94502 0.95945 0.97005 1.00223 1.02279 1.04238 1.06786 1.08092 1.10510 1.12971 1.13734 1.14474 1.14802 1.16689 1.17365 1.22279 1.24633 1.30810 1.31517 1.40648 1.48810 1.57843 1.71492 8.34528 22.27747 22.46725 22.54337 22.57179 22.59762 22.63022 22.63357 22.66650 22.69565 22.72175 22.78099 41.45472 41.53703 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 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 -0.004745 -0.439737 -0.244552 0.111662 0.584445 -0.747587 -0.685512 -0.685300 -0.417780 -0.361713 -0.330269 -0.362394 0.262538 0.109483 0.218949 0.225837 0.219019 0.219552 0.211660 0.233934 0.211614 0.219541 0.233864 0.264333 0.291427 0.275044 0.386688 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 -0.004745 -0.053049 -0.244552 0.111662 0.584445 -0.083783 -0.020366 -0.020281 -0.417780 -0.097380 -0.038842 -0.087350 0.262538 0.109483 0.00000 4.15888360e-01 1.32394391e+00 1.45135598e-04 1.98686113e+02 -2.57339986e+00 1.57088212e+02 -6.57773991e-03 -1.74524363e-02 7.94347504e+01 -11.7140 -3.7490 -0.0006 -0.0005 -0.0005 6.2221 52.7705 59.8836 89.3954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7676 59.8751 89.3786 127.2657 147.2751 158.7081 170.2159 211.8181 219.8462 233.3769 264.7910 294.7592 333.1709 344.3090 346.7102 400.1259 430.1670 460.0772 464.3792 523.9441 539.9759 551.0900 610.9167 636.9463 659.1511 713.7367 754.9969 784.6789 837.9413 857.9411 923.1285 927.2934 937.9451 941.7170 988.1450 1002.2321 1017.2661 1024.2172 1038.3503 1114.4213 1147.5579 1157.7156 1201.1562 1213.7514 1253.6378 1267.6652 1324.0606 1342.0732 1375.4339 1376.8327 1382.0731 1406.9734 1457.3476 1462.7789 1474.1092 1477.7879 1478.5533 1492.3943 1502.9435 1549.5938 1605.4166 1644.7142 2974.1567 2982.0917 2985.8170 3067.9584 3070.2167 3072.9959 3078.7934 3112.1158 3114.6441 3168.3502 3169.4513 3191.1862 3532.6220 7.8712 4.0918 3.4667 9.1908 4.1796 6.2883 1.2950 1.1791 2.3671 2.8279 8.8533 3.7717 1.2267 2.2326 2.9520 2.4712 3.3686 4.1508 3.6545 4.9122 2.3357 3.5196 1.4443 4.4393 6.7980 4.7811 4.0098 5.3512 3.0514 1.4467 1.7453 1.7088 1.4627 1.1996 1.3640 4.8630 1.4350 1.3793 3.3370 2.5081 1.6332 1.6582 2.9763 2.1770 2.6299 1.4889 2.6529 3.9667 1.2183 1.1779 3.5346 1.2312 1.0498 1.4073 1.0476 1.6122 1.0783 1.0502 1.0663 7.1741 6.6646 8.7754 1.0356 1.0373 1.0379 1.1005 1.0996 1.1002 1.0983 1.0972 1.0967 1.0913 1.0900 1.0945 1.0642 0.0129 0.0086 0.0163 0.0877 0.0534 0.0933 0.0221 0.0312 0.0674 0.0907 0.3657 0.1931 0.0802 0.1559 0.2091 0.2331 0.3673 0.5177 0.4643 0.7945 0.4012 0.6298 0.3176 1.0611 1.7402 1.4350 1.3467 1.9413 1.2623 0.6274 0.8763 0.8657 0.7582 0.6268 0.7847 2.8780 0.8749 0.8525 2.1198 1.8352 1.2672 1.3094 2.5300 1.8896 2.4352 1.4097 2.7403 4.2095 1.3579 1.3156 3.9779 1.4360 1.3137 1.7742 1.3413 2.0744 1.3888 1.3781 1.4191 10.1497 10.1204 13.9861 5.3974 5.4347 5.4518 6.1032 6.1069 6.1212 6.1338 6.2609 6.2685 6.4543 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