Gaussian 09 GINC-KIMIK2024 CBGUSER 000146955 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.98039999999992 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15785.inp" -scrdir="/scratch/" chk=000146955.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 12 12 12 12 12 12 1 1 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 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 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 7 10 11 10 11 20 11 21 22 7 8 9 12 10 13 14 15 16 17 18 19 1.9651 1.2295 1.2296 1.3958 1.398 1.0164 1.3843 1.0144 1.0145 1.5389 1.535 1.5359 1.098 1.523 1.0948 1.0955 1.0935 1.0956 1.0956 1.0959 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 11 21 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 14 14 15 6 6 6 17 17 18 2 2 4 3 3 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 9 9 9 10 10 10 11 11 11 11 20 20 21 22 22 8 9 12 9 12 12 6 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 7 7 4 5 5 125.1125 118.1663 116.7209 121.7592 121.1405 117.1003 112.14 110.6649 110.0464 108.1317 107.6992 108.0175 110.6774 103.0232 106.5126 113.3829 111.6201 111.081 111.0235 111.8937 110.782 107.9257 107.9292 107.1035 111.2685 110.5994 112.231 107.706 108.2355 106.5785 125.0371 122.5386 112.4073 125.3709 122.9317 111.6974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 20 10 10 20 20 21 21 22 22 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 1 1 6 6 13 13 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 7 2 7 3 5 3 5 3 4 3 4 1 10 13 1 10 13 1 10 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 0.0008 -178.5283 -179.7934 1.6774 -0.0002 -179.9721 179.7968 -0.1751 179.9874 -0.0399 0.0283 -179.999 -175.4165 -60.2277 66.135 63.7505 178.9393 -54.698 -55.5586 59.6302 -174.0071 -58.011 62.6406 -177.9184 64.2745 -175.074 -55.633 -179.2291 -58.5775 60.8635 55.5218 175.1887 -65.935 -67.663 52.004 170.8802 176.0472 -64.2858 54.5905 96.5092 -84.9193 -23.1516 155.4199 -149.7991 28.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3619 LenP2D= 12583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.20D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00297 0.00310 0.00421 0.00616 0.01153 0.01545 0.01892 0.02068 0.03675 0.04048 0.04159 0.04551 0.04792 0.05234 0.05353 0.05445 0.05610 0.05700 0.05752 0.10893 0.13222 0.14145 0.15699 0.15951 0.16000 0.16002 0.16009 0.16026 0.16083 0.16360 0.16939 0.17841 0.20285 0.22519 0.24437 0.25050 0.25445 0.27089 0.27686 0.29048 0.29769 0.30370 0.31677 0.33926 0.34121 0.34152 0.34181 0.34244 0.34478 0.34904 0.35912 0.42715 0.44960 0.45278 0.45646 0.46389 0.50987 0.90227 0.91428 RFO step: Lambda=-6.22022112D-09. 1 2 0.00035861 0.00000008 0.00000011 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.93556 2.36831 2.36650 2.65719 2.71686 1.93579 2.63198 1.92542 1.92433 2.90327 2.94453 2.91891 2.08994 2.92753 2.08946 2.09250 2.08136 2.08748 2.09232 2.08765 2.08385 2.19630 2.03406 2.05197 2.14707 2.03833 2.07248 1.88679 1.97225 1.88100 1.91705 1.88718 1.91730 1.96024 1.84135 1.77379 1.98943 1.94243 1.94264 1.93856 1.95186 1.90274 1.90543 1.87812 1.88488 1.94074 1.91169 1.95507 1.88001 1.88678 1.88724 2.16998 2.13754 1.97564 2.17023 2.16112 1.95089 0.16265 -2.97117 -2.93318 0.21619 0.47978 -2.70719 -2.70800 0.38822 -2.86276 0.32393 0.03561 -3.06089 3.03171 -1.15845 1.05612 0.90623 2.99925 -1.06936 -1.21554 0.87749 3.09206 -1.08568 1.04788 3.13093 1.07349 -3.07614 -0.99309 -3.11760 -0.98405 1.09901 0.99178 3.06766 -1.12158 -1.11659 0.95929 3.05323 3.09294 -1.11437 0.97958 1.97439 -1.17481 -0.18435 2.94963 -2.39881 0.73517 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00011 -0.00007 -0.00003 0.00001 -0.00010 -0.00025 -0.00019 -0.00034 -0.00022 -0.00008 -0.00007 0.00007 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00004 0.00005 -0.00007 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00005 -0.00002 -0.00002 0.00003 -0.00007 0.00001 0.00001 0.00002 0.00000 -0.00006 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00008 -0.00018 0.00005 -0.00005 -0.00029 -0.00017 -0.00043 -0.00030 -0.00006 -0.00018 -0.00001 -0.00013 0.00030 0.00029 0.00035 0.00031 0.00030 0.00036 0.00034 0.00033 0.00039 0.00003 0.00002 0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00026 -0.00017 -0.00022 -0.00012 -0.00027 -0.00018 0.00006 -0.00002 0.00003 0.00006 -0.00008 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00011 0.00008 0.00009 -0.00002 -0.00003 0.00003 -0.00007 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00005 -0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00004 0.00003 -0.00020 -0.00026 0.00002 -0.00004 -0.00040 -0.00041 -0.00062 -0.00064 -0.00028 -0.00026 -0.00007 -0.00006 0.00025 0.00026 0.00032 0.00026 0.00027 0.00033 0.00029 0.00030 0.00036 0.00003 0.00000 0.00002 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00023 -0.00017 -0.00018 -0.00012 -0.00025 -0.00019 3.93563 2.36830 2.36653 2.65725 2.71677 1.93580 2.63201 1.92542 1.92433 2.90322 2.94453 2.91896 2.08995 2.92756 2.08948 2.09251 2.08137 2.08748 2.09232 2.08766 2.08386 2.19632 2.03395 2.05205 2.14716 2.03831 2.07245 1.88682 1.97218 1.88102 1.91705 1.88719 1.91730 1.96016 1.84138 1.77376 1.98947 1.94245 1.94265 1.93858 1.95183 1.90269 1.90542 1.87814 1.88494 1.94073 1.91169 1.95505 1.88002 1.88678 1.88725 2.17003 2.13754 1.97559 2.17024 2.16108 1.95091 0.16245 -2.97142 -2.93316 0.21615 0.47938 -2.70761 -2.70862 0.38758 -2.86305 0.32366 0.03553 -3.06094 3.03197 -1.15819 1.05644 0.90649 2.99952 -1.06903 -1.21524 0.87779 3.09242 -1.08565 1.04788 3.13095 1.07346 -3.07620 -0.99313 -3.11762 -0.98409 1.09898 0.99176 3.06765 -1.12159 -1.11661 0.95928 3.05323 3.09290 -1.11439 0.97956 1.97416 -1.17499 -0.18453 2.94951 -2.39906 0.73498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001970 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074650e-08 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 7 10 11 10 11 20 11 21 22 7 8 9 12 10 13 14 15 16 17 18 19 2.0826 1.2533 1.2523 1.4061 1.4377 1.0244 1.3928 1.0189 1.0183 1.5363 1.5582 1.5446 1.106 1.5492 1.1057 1.1073 1.1014 1.1046 1.1072 1.1047 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 11 21 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 14 14 15 6 6 6 17 17 18 2 2 4 3 3 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 9 9 9 10 10 10 11 11 11 11 20 20 21 22 22 8 9 12 9 12 12 6 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 7 7 4 5 5 125.8385 116.5431 117.5694 123.018 116.7876 118.7444 108.105 113.0016 107.7733 109.8386 108.1274 109.8531 112.3132 105.5018 101.6305 113.9862 111.2929 111.3049 111.0716 111.8335 109.0192 109.1729 107.6083 107.9959 111.1959 109.5315 112.0171 107.7165 108.1047 108.1309 124.3307 122.472 113.1958 124.3448 123.8232 111.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 20 20 10 10 20 20 21 21 22 22 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 1 1 6 6 13 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 7 2 7 3 5 3 5 3 4 3 4 1 10 13 1 10 13 1 10 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 4 2 4 2 9.3189 -170.2354 -168.0591 12.3867 27.4892 -155.1107 -155.157 22.2431 -164.0243 18.5596 2.0401 -175.3759 173.7044 -66.3742 60.5114 51.923 171.8443 -61.2701 -69.6451 50.2763 177.1619 -62.2047 60.039 179.3892 61.5064 -176.2499 -56.8997 -178.6255 -56.3818 62.9684 56.8247 175.7638 -64.262 -63.9762 54.963 174.9371 177.2124 -63.8484 56.1257 113.1245 -67.3118 -10.5622 169.0015 -137.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.98039999999992 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477353 0.000000 5.200300 2.811493 0.000000 3.336592 2.330403 2.335892 0.000000 5.306624 4.256353 2.297552 2.302527 0.000000 2.892314 2.861749 5.382219 3.752622 6.033944 0.000000 1.965122 2.417797 4.402461 2.426649 4.691114 1.538876 0.000000 4.303106 3.155641 5.445611 4.132564 6.226856 1.535038 2.550489 0.000000 3.287509 4.362901 6.797743 4.926645 7.159806 1.535881 2.528885 2.486498 0.000000 2.744105 1.229545 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0.34481 0.27947 0.13586 -0.02089 -0.01747 0.08620 -0.43772 -0.11182 -0.18692 -0.11253 -0.03010 0.18755 -0.12161 -0.09509 -0.20573 -0.47044 0.13026 -0.14736 0.67282 0.60701 -0.48172 -0.08932 1.60622 0.61271 -0.89480 -0.94599 -1.05939 1.21302 0.79532 -0.22152 -0.15153 0.23746 0.01328 0.03750 0.42758 -0.41972 0.16744 0.08622 0.06180 0.08870 0.24018 0.70423 -0.28207 0.32653 -0.21605 0.04850 0.02937 -0.00423 -0.01757 -0.01593 -0.02145 -0.00406 0.00588 -0.02400 -0.00380 -0.01609 0.00406 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.21405 0.76983 1.36409 1.04386 1.24893 0.53873 0.25912 0.42203 0.03129 0.02815 0.02703 1.13251 0.85914 0.97985 0.84753 1.33479 1.02210 1.02913 0.42018 0.26660 0.25606 1.13249 0.85920 0.97721 0.83481 1.28186 1.04781 1.06761 0.40788 0.29607 0.29735 1.15912 0.83111 0.83065 0.70352 0.98452 1.08946 1.06965 0.11627 0.32671 0.30837 1.15908 0.83135 0.82220 0.72090 0.98578 1.09844 1.07324 0.24376 0.38048 0.34369 1.17432 0.81416 0.72819 0.51684 0.83605 0.85103 0.93513 0.00441 -0.00179 0.15327 1.17447 0.81385 0.72316 0.82550 0.91147 0.76718 0.89536 0.16350 0.13989 0.30702 1.17421 0.81431 0.72514 0.69559 0.94165 0.87340 0.91071 0.24516 0.14509 0.19130 1.17422 0.81427 0.72464 0.69690 0.88248 0.92504 0.91481 0.15856 0.20472 0.20128 1.17449 0.81407 0.78980 0.19632 0.88527 0.80415 0.81408 0.02072 0.09110 0.06703 1.17444 0.81443 0.79579 0.08349 0.85187 0.83045 0.83703 0.14869 0.09173 0.08497 0.51422 0.21438 0.51668 0.18806 0.51452 0.28783 0.51328 0.21928 0.51320 0.26256 0.51519 0.27953 0.51415 0.26113 0.51398 0.24385 0.50051 0.18809 0.49884 0.20034 0.48673 0.16165 0.3514 2.9843 6.0094 6.7188 -66.2547 -78.7155 -75.0441 -11.9344 -10.6659 0.7853 7.0834 -5.3774 -1.7060 -11.9344 -10.6659 0.7853 -93.7410 -60.3667 18.1527 -18.8057 -0.9032 36.4977 -24.9630 -7.8753 7.8311 -3.8409 -2059.7029 -774.1803 -302.8878 -167.6190 -124.8527 -66.6057 35.6460 10.2862 53.3519 -530.6258 -429.4511 -173.4065 31.5608 -14.1987 -36.2579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.812209 0.000000 5.554575 2.979578 0.000000 3.281864 2.352770 2.380488 0.000000 5.060068 4.227014 2.334488 2.343636 0.000000 3.021128 2.876338 5.454695 3.826499 6.162173 0.000000 2.082611 2.460767 4.469834 2.468426 4.776781 1.536347 0.000000 4.413756 3.123881 5.380708 4.262697 6.534912 1.558179 2.505222 0.000000 3.308066 4.391312 6.893129 5.036865 7.340182 1.544621 2.569203 2.539169 0.000000 2.908923 1.253258 3.013869 1.406124 3.655507 2.587547 1.549180 3.088831 3.959826 0.000000 4.613270 2.962957 1.252297 1.437698 1.392785 5.087955 3.850429 5.305100 6.399640 2.532082 0.000000 3.241906 2.624284 5.514457 4.095082 6.337637 1.105950 2.149607 2.173332 2.183867 2.734182 5.237020 0.000000 2.547211 3.266163 4.698256 2.651481 4.828557 2.194690 1.105696 2.760280 2.851948 2.206182 4.014165 3.084724 0.000000 4.693502 3.824729 5.620376 4.427627 6.633689 2.212399 2.777746 1.107304 2.810542 3.511559 5.481026 3.104118 2.572053 0.000000 4.772615 2.485999 4.565411 3.891854 6.020732 2.217558 2.768697 1.101407 3.511568 2.749634 4.698745 2.510974 3.123140 1.800082 0.000000 5.199600 3.913030 6.314157 5.319856 7.586433 2.184038 3.465815 1.104647 2.740362 4.076618 6.327298 2.513060 3.774104 1.785053 1.784690 0.000000 3.596464 4.942102 7.117282 5.182172 7.432395 2.201918 2.818926 2.829427 1.107206 4.308823 6.563658 3.110897 2.653773 2.649306 3.854568 3.142803 0.000000 4.337535 4.968971 7.615746 5.945463 8.276492 2.178825 3.513186 2.728956 1.104736 4.759635 7.250120 2.540364 3.832083 3.091421 3.739220 2.464861 1.786277 0.000000 2.859451 4.765056 7.286479 5.269833 7.471873 2.208831 2.886968 3.516073 1.102727 4.276137 6.665040 2.527339 3.283916 3.848393 4.384337 3.742783 1.789061 1.787356 0.000000 2.911456 3.221043 3.233153 1.024378 2.494201 4.052438 2.537593 4.648347 5.013127 2.076988 2.116499 4.474076 2.439336 4.654657 4.487827 5.727193 5.006140 6.020230 5.143054 0.000000 4.626433 4.596689 3.243067 2.550877 1.018886 6.218188 4.754202 6.801566 7.249895 3.860643 2.127090 6.408316 4.791057 6.890401 6.428654 7.861547 7.321449 8.247497 7.246275 2.352175 0.000000 6.066239 4.944642 2.552407 3.273675 1.018311 7.077197 5.735988 7.347523 8.304892 4.528724 2.062816 7.216487 5.781805 7.443505 6.742366 8.382352 8.400410 9.215714 8.464484 3.493268 1.752998 0.000000 1.0335321 0.4907977 0.3538469 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3607 LenP2D= 12507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.44D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 130 130 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -507.595688645801 -506.885433308944 0.710255336857 -507.560375795978 -0.674942487035 -507.951751010914 -0.391375214936 -507.963587750030 -0.011836739116 -507.967258944452 -0.003671194423 -507.968316958699 -0.001058014247 -507.968680267714 -0.000363309015 -507.968703388423 -0.000023120708 -507.968704644913 -0.000001256490 -507.968704866781 -0.000000221869 -507.968704873927 -0.000000007146 -507.968704875712 -0.000000001785 -507.968704875778 -0.000000000066 -507.968704875769 0.000000000009 -507.968704876 15 4.973216544523e+02 -2.395982320695e+03 7.836498133425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 939524096 MDV= 899743424 LenX= 899743424 LenY= 899725294 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.38259297e-01 1.17413266e+00 2.36427535e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003632137 0.027616522 -0.010624705 -0.001218501 -0.020923090 -0.024809839 -0.010119635 -0.024379163 -0.024433946 0.007835752 0.003773259 0.005979299 -0.003468709 0.010473574 0.012875500 0.009987250 0.001161832 0.004204399 0.005046235 -0.019273278 0.000049344 -0.009243777 -0.003675833 0.001192343 0.003400653 0.003163010 -0.002802613 0.004021361 0.006772454 0.017422784 -0.014795702 0.008789483 0.009496762 -0.005115100 0.001413335 -0.005443154 0.002789503 0.002080925 0.006842911 0.000458327 0.000066157 0.008317425 -0.005298632 -0.003030776 -0.002642178 0.005463704 -0.000797105 -0.001106121 -0.000238118 0.001503709 0.007438087 0.003505301 -0.004809526 -0.000309888 0.000290539 0.006777211 -0.002527897 0.004923831 0.003865289 0.001915416 -0.001376126 0.003651438 0.003632593 -0.000480292 -0.004219426 -0.004666519 0.027616522 0.009172070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.979499446532 -507.979509788217 -0.000010341685 -507.979509680394 0.000000107823 -507.979509831501 -0.000000151107 -507.979509847455 -0.000000015954 -507.979509850347 -0.000000002892 -507.979509850408 -0.000000000061 -507.979509850409 -0.000000000001 -507.979509850418 -0.000000000009 -507.979509850 9 4.967227932615e+02 -2.376600846829e+03 7.743243946742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 939524096 MDV= 899743424 LenX= 899743424 LenY= 899725294 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= 8911 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 O O O O O O O O O O O O O O O O O O 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 -18.764801 -18.750142 -14.058495 -14.039661 -10.052532 -10.034544 -9.982749 -9.925600 -9.891477 -9.891408 -0.989021 -0.966913 -0.875936 -0.837476 -0.776985 -0.723292 -0.665277 -0.621337 -0.605498 -0.542017 -0.535472 -0.517359 -0.490589 -0.458735 -0.421455 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0.42089 0.23578 0.36295 1.15917 0.83111 0.82675 0.72867 0.96531 1.06274 1.08940 0.12240 0.29635 0.35902 1.15911 0.83135 0.82399 0.72527 0.97938 0.96934 1.19621 0.22927 0.18183 0.54586 1.17435 0.81416 0.72811 0.53748 0.83648 0.84489 0.92899 -0.00339 0.00234 0.15493 1.17462 0.81383 0.73112 0.80538 0.90380 0.67802 0.92806 0.14208 0.14840 0.29701 1.17425 0.81433 0.72440 0.70601 0.94089 0.85397 0.90911 0.24737 0.13664 0.19582 1.17425 0.81430 0.72359 0.71206 0.87092 0.92129 0.91393 0.15299 0.20471 0.20315 1.17457 0.81412 0.79128 0.22915 0.87469 0.79120 0.80333 0.02663 0.09026 0.06473 1.17452 0.81445 0.79519 0.13203 0.83500 0.86078 0.78198 0.14510 0.03967 0.14378 0.51110 0.22982 0.50954 0.18673 0.50956 0.29131 0.50894 0.21972 0.50967 0.26712 0.51001 0.28294 0.51042 0.26896 0.50932 0.24813 0.49138 0.18320 0.49120 0.18722 0.48647 0.16354 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 Br O O N N C C C C C C H H H H H H H H H H H -0.031895 -0.178858 -0.213315 -0.440925 -0.641599 -0.018330 -0.622331 -0.702802 -0.691197 0.340041 0.277502 0.259076 0.303724 0.199134 0.271341 0.223209 0.207050 0.220621 0.242554 0.325429 0.321580 0.349992 0.00000 -7.34113101e-03 1.43525256e+00 1.38214103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0187 3.6480 3.5131 5.0646 -63.1528 -80.0691 -76.3747 -17.0213 -3.9586 0.0235 10.0461 -6.8702 -3.1759 -17.0213 -3.9586 0.0235 -100.4072 -50.0900 -36.1256 -20.7827 14.8190 -2.2104 -15.5151 -17.2847 -10.3114 -4.4085 -2078.7496 -907.4494 -210.2950 -229.8412 -60.2032 -107.9538 -19.5862 23.7556 -18.2602 -560.9542 -449.6132 -195.2276 10.1537 -13.7195 -21.6803 0 -507.9795099 3.52E-9 1.148E-5 7.4690233,-5.1078314,-2.3611919,-12.6549566,-2.9431079,0.0174748 C01 [X(C6H11Br1N2O2)] -0.0073411 1.4352526 1.382141 @ 0.000004637 0.000005551 -0.000014191 -0.000001935 -0.000002627 0.000006625 -0.000008722 -0.000033149 0.000003790 -0.000045298 -0.000000545 0.000014129 -0.000000927 0.000003230 0.000003738 -0.000016311 -0.000008562 -0.000003310 0.000010613 -0.000011333 -0.000008115 0.000002516 -0.000002731 0.000005625 0.000008773 0.000006884 0.000000932 0.000012715 -0.000024012 -0.000010460 0.000033238 0.000031932 -0.000002427 -0.000000350 -0.000006331 -0.000004531 -0.000000112 0.000011368 0.000004416 -0.000000653 0.000005054 0.000012088 -0.000006570 0.000002146 0.000010708 0.000002989 0.000004453 0.000007185 -0.000000184 0.000005785 -0.000000904 0.000001737 -0.000005043 -0.000003335 -0.000001415 0.000000120 -0.000010866 0.000008668 0.000008975 -0.000006773 -0.000000264 0.000008009 -0.000003906 -0.000003146 0.000000826 -0.000000416 211.98039999999992 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000146955 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.98039999999992 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30515.inp" -scrdir="/scratch/" chk=000146955-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 12 12 12 12 12 12 1 1 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 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 2 2 0 0 0 0 0 0 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 (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| 0.000155 0.000044 0.042229 0.015071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.420716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.5741255695 133 303 133 42 42 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 22 22 22 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 0 211.98039999999992 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.812209 0.000000 5.554575 2.979578 0.000000 3.281864 2.352770 2.380488 0.000000 5.060068 4.227014 2.334488 2.343636 0.000000 3.021128 2.876338 5.454696 3.826500 6.162174 0.000000 2.082611 2.460767 4.469835 2.468426 4.776781 1.536347 0.000000 4.413756 3.123881 5.380707 4.262696 6.534912 1.558180 2.505222 0.000000 3.308067 4.391312 6.893129 5.036865 7.340183 1.544621 2.569203 2.539168 0.000000 2.908922 1.253258 3.013869 1.406123 3.655507 2.587547 1.549180 3.088830 3.959826 0.000000 4.613270 2.962958 1.252297 1.437698 1.392786 5.087955 3.850429 5.305099 6.399640 2.532082 0.000000 3.241906 2.624284 5.514457 4.095082 6.337637 1.105950 2.149606 2.173332 2.183867 2.734182 5.237020 0.000000 2.547211 3.266163 4.698257 2.651481 4.828558 2.194690 1.105696 2.760280 2.851948 2.206183 4.014166 3.084724 0.000000 4.693503 3.824730 5.620377 4.427627 6.633690 2.212400 2.777746 1.107305 2.810542 3.511560 5.481026 3.104118 2.572053 0.000000 4.772615 2.486000 4.565411 3.891854 6.020733 2.217558 2.768697 1.101407 3.511568 2.749635 4.698746 2.510974 3.123141 1.800083 0.000000 5.199601 3.913031 6.314157 5.319856 7.586433 2.184038 3.465815 1.104647 2.740362 4.076618 6.327299 2.513060 3.774104 1.785052 1.784690 0.000000 3.596464 4.942102 7.117282 5.182171 7.432395 2.201918 2.818925 2.829427 1.107205 4.308822 6.563658 3.110896 2.653772 2.649306 3.854568 3.142802 0.000000 4.337536 4.968971 7.615746 5.945463 8.276493 2.178825 3.513186 2.728956 1.104736 4.759635 7.250120 2.540364 3.832082 3.091420 3.739221 2.464861 1.786277 0.000000 2.859451 4.765056 7.286480 5.269833 7.471874 2.208831 2.886968 3.516073 1.102727 4.276137 6.665041 2.527339 3.283915 3.848393 4.384337 3.742784 1.789060 1.787356 0.000000 2.911456 3.221043 3.233153 1.024378 2.494201 4.052438 2.537593 4.648347 5.013127 2.076988 2.116499 4.474076 2.439336 4.654657 4.487828 5.727194 5.006140 6.020230 5.143054 0.000000 4.626433 4.596690 3.243068 2.550877 1.018886 6.218188 4.754203 6.801566 7.249895 3.860644 2.127091 6.408316 4.791058 6.890401 6.428655 7.861548 7.321449 8.247497 7.246276 2.352174 0.000000 6.066238 4.944641 2.552407 3.273675 1.018311 7.077197 5.735988 7.347522 8.304892 4.528724 2.062816 7.216486 5.781805 7.443505 6.742366 8.382352 8.400410 9.215714 8.464484 3.493268 1.752999 0.000000 C6H11BrN2O2 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 0 211.98039999999992 AuxInfo=1/0/N:8,9,6,7,10,11,1,5,4,2,3/E:(1,2)/CRV:5.3,6.3,10.1,11.1/rA:22BrO1O1NNCCCCC3C3HHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s4s5;s6;s7;s8;s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0335320 0.4907977 0.3538469 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= 3828 NPrTT= 18970 LenC2= 3607 LenP2D= 12507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.44D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -507.618102684401 -506.889105040928 0.728997643473 -507.555301398036 -0.666196357109 -507.955496128837 -0.400194730801 -507.972928893249 -0.017432764411 -507.976869696072 -0.003940802823 -507.978930563738 -0.002060867666 -507.979452468195 -0.000521904457 -507.979492759713 -0.000040291518 -507.979494810843 -0.000002051130 -507.979495115505 -0.000000304662 -507.979495122163 -0.000000006658 -507.979495123373 -0.000000001210 -507.979495123470 -0.000000000097 -507.979495123489 -0.000000000019 -507.979495123 15 4.967228916285e+02 -2.376600867443e+03 7.743243551217e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983878. IVT= 73477 IEndB= 73477 NGot= 402653184 MDV= 362872292 LenX= 362872292 LenY= 362854162 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40917038. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 5.54D-15 1.45D-09 XBig12= 2.11D+02 4.88D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.54D-15 1.45D-09 XBig12= 6.44D+01 9.36D-01. 66 vectors produced by pass 2 Test12= 5.54D-15 1.45D-09 XBig12= 1.27D-01 4.78D-02. 66 vectors produced by pass 3 Test12= 5.54D-15 1.45D-09 XBig12= 8.19D-05 1.33D-03. 38 vectors produced by pass 4 Test12= 5.54D-15 1.45D-09 XBig12= 8.88D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 5.54D-15 1.45D-09 XBig12= 5.72D-13 6.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.875 1.868 122.051 2.612 3.935 68.550 159.448 -9.745 240.214 6.036 25.731 128.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.800S 2017-07-20T11:30:51.000+02:00 -18.76480 -18.75016 -14.05850 -14.03967 -10.05254 -10.03454 -9.98275 -9.92559 -9.89147 -9.89139 -0.98902 -0.96692 -0.87594 -0.83748 -0.77698 -0.72328 -0.66528 -0.62133 -0.60550 -0.54202 -0.53547 -0.51736 -0.49059 -0.45874 -0.42145 -0.41006 -0.39928 -0.38724 -0.37340 -0.36718 -0.35047 -0.34373 -0.33183 -0.31889 -0.30218 -0.29872 -0.26708 -0.25992 -0.25294 -0.25025 -0.23477 -0.21715 -0.10540 -0.04420 -0.00325 -0.00079 0.03450 0.04863 0.06210 0.07644 0.08582 0.09497 0.10964 0.11532 0.12840 0.13759 0.14917 0.15521 0.16220 0.16826 0.18560 0.19560 0.19972 0.21435 0.23182 0.23726 0.24604 0.26287 0.27759 0.28526 0.29547 0.30226 0.31812 0.33457 0.33609 0.35330 0.35765 0.38214 0.39407 0.40375 0.41660 0.43035 0.44240 0.45189 0.45859 0.47199 0.47875 0.49622 0.51273 0.53529 0.55107 0.56925 0.58798 0.66170 0.68201 0.72972 0.73702 0.77273 0.79459 0.82832 0.83389 0.85111 0.87676 0.90564 0.94177 0.95718 0.96958 0.99500 1.04377 1.06354 1.07249 1.08628 1.10909 1.13940 1.17115 1.18823 1.22746 1.28772 1.35765 1.37811 1.63563 1.69733 6.78701 22.35549 22.39582 22.51105 22.59579 22.63516 22.65309 31.41370 31.46007 41.52264 41.53801 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 Br O O N N C C C C C C H H H H H H H H H H H -0.031876 -0.178825 -0.213234 -0.440886 -0.641637 -0.018290 -0.622395 -0.702833 -0.691141 0.340083 0.277388 0.259105 0.303719 0.199119 0.271355 0.223205 0.207009 0.220586 0.242538 0.325424 0.321584 0.350002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N N C C C C C C -0.031876 -0.178825 -0.213234 -0.115462 0.029950 0.240815 -0.318676 -0.009153 -0.021009 0.340083 0.277388 0.00000 1.97923111e-01 -1.42641086e+00 -1.37715811e+00 1.18874587e+02 1.86845069e+00 1.22051268e+02 2.61173498e+00 3.93487770e+00 6.85499956e+01 -0.9450 -0.0007 -0.0006 -0.0003 4.8656 7.4103 26.0988 43.3646 62.3186 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 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