Gaussian 09 GINC-KIMIK2062 CBGUSER 000138877 EM64L-G09RevD.01 12-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 216.0103999999999 0 1 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5257.inp" -scrdir="/scratch/" chk=000138877.chk nprocshared=4 mem=3GB #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 000138877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 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 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 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 (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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 8 9 12 4 5 13 14 6 7 8 15 16 9 17 10 18 19 20 11 11 21 22 23 24 25 1.9483 1.3609 1.4466 1.4912 1.5393 1.0983 1.0982 1.3949 1.3949 1.5214 1.098 1.098 1.395 1.0874 1.3948 1.0869 1.0933 1.0933 1.395 1.3948 1.0861 1.0848 1.0945 1.0944 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 13 3 3 6 3 3 3 8 8 15 4 4 9 4 4 10 1 1 1 5 5 19 2 2 6 7 7 11 9 9 10 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 13 14 13 14 14 6 7 7 8 15 16 15 16 16 9 17 17 10 18 18 5 19 20 19 20 20 6 11 11 11 21 21 10 22 22 23 24 25 24 25 25 119.2461 114.2999 109.1855 109.452 109.2001 109.2193 105.0776 119.9956 120.0033 120.001 112.4723 109.0989 109.3878 109.9973 109.589 106.0918 119.9951 120.381 119.6238 120.0093 120.6979 119.2926 109.6736 106.5769 106.8165 111.9112 111.9602 109.6343 120.0167 119.9907 119.9926 119.9904 119.9564 120.0532 120.0115 123.2514 116.7371 110.7724 110.7734 107.1388 112.1834 107.8775 107.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 5 5 13 13 14 14 4 4 4 13 13 13 14 14 14 3 3 7 7 3 3 6 6 3 3 3 15 15 15 16 16 16 4 4 17 17 4 4 18 18 2 2 6 6 7 7 21 21 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 6 11 23 24 25 6 7 6 7 6 7 8 15 16 8 15 16 8 15 16 9 17 9 17 10 18 10 18 1 19 20 1 19 20 1 19 20 2 11 2 11 11 21 11 21 10 22 10 22 9 22 9 22 179.9652 -0.0077 62.5877 -62.5671 -179.9893 90.0036 -90.0262 -32.6231 147.3471 -147.1415 32.8287 -177.023 60.6422 -55.0039 -54.4043 -176.7391 67.6148 59.996 -62.3388 -177.9849 179.9675 -0.149 -0.0026 179.8808 -179.9689 0.1468 0.0012 -179.8831 -177.8315 -59.7719 63.7803 -56.0056 62.054 -174.3937 60.2635 178.323 -58.1247 -179.9746 -0.0016 0.1411 -179.8859 0.0044 -179.9733 179.8904 -0.0873 179.9803 -0.0339 0.0073 179.9931 -0.0087 -179.9954 179.969 -0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 23496 LenC2= 4466 LenP2D= 15277. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 7.02D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00221 0.00316 0.01036 0.01635 0.02047 0.02146 0.02156 0.02156 0.02157 0.02157 0.02163 0.02167 0.02191 0.03716 0.04242 0.04726 0.05089 0.05493 0.05587 0.07950 0.09164 0.09962 0.10603 0.11925 0.12667 0.14358 0.15624 0.15977 0.15998 0.16001 0.16003 0.16018 0.16085 0.16432 0.17735 0.21284 0.21661 0.21992 0.22610 0.22824 0.23532 0.24465 0.24915 0.28070 0.30082 0.30704 0.33494 0.33871 0.33895 0.33906 0.34113 0.34287 0.34306 0.34394 0.34431 0.34957 0.35134 0.35245 0.35330 0.37210 0.39745 0.42371 0.42981 0.45353 0.46392 0.46684 0.50828 0.53349 RFO step: Lambda=-1.03558147D-09. 1 2 0.00015814 0.00000003 0.00000002 0.00000000 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 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 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 3.85024 2.65462 2.76722 2.87787 2.95012 2.09215 2.09332 2.66662 2.68712 2.88971 2.08847 2.08827 2.67808 2.07050 2.66339 2.07203 2.08171 2.08151 2.67679 2.67377 2.07108 2.06721 2.09300 2.09312 2.07849 2.05082 1.94464 1.92294 1.91991 1.90349 1.90116 1.87001 2.10266 2.10305 2.07689 1.93282 1.90986 1.90929 1.92099 1.92202 1.86769 2.10556 2.11352 2.06410 2.09738 2.09021 2.09557 1.94277 1.82374 1.82373 1.96912 1.96926 1.92437 2.00822 2.17325 2.10171 2.11244 2.09170 2.07904 2.07238 2.11924 2.09156 1.94344 1.94399 1.83491 1.91165 1.91434 1.91412 -3.13807 0.00573 1.06411 -1.07535 3.13596 1.62834 -1.47629 -0.48685 2.69170 -2.54464 0.63391 3.13682 1.01616 -1.02480 -1.01986 -3.14052 1.10170 1.01568 -1.10498 3.13725 -3.10296 0.04091 0.00222 -3.13709 3.10422 -0.04372 -0.00095 3.13429 -3.13549 -1.09162 1.10375 -1.02140 1.02247 -3.06534 1.03364 3.07751 -1.01030 -3.14122 -0.00173 -0.00184 3.13764 -0.00083 3.13696 -3.13605 0.00174 3.13922 0.00137 -0.00006 -3.13791 0.00133 3.13924 -3.13648 0.00143 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00014 -0.00014 0.00015 0.00011 0.00013 -0.00004 -0.00010 -0.00007 -0.00013 -0.00004 -0.00010 0.00007 0.00007 0.00008 0.00010 0.00010 0.00011 0.00007 0.00007 0.00008 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00006 0.00000 0.00000 0.00018 0.00018 0.00020 0.00016 0.00016 0.00019 0.00017 0.00016 0.00019 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00016 -0.00025 0.00021 0.00022 0.00021 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00008 0.00000 -0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00030 -0.00038 0.00036 0.00033 0.00034 -0.00004 -0.00008 -0.00007 -0.00010 -0.00004 -0.00008 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00004 0.00003 0.00005 -0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00001 0.00018 0.00018 0.00020 0.00018 0.00018 0.00019 0.00018 0.00018 0.00020 -0.00006 0.00002 -0.00005 0.00003 0.00002 0.00003 0.00000 0.00000 0.00007 0.00004 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00002 3.85027 2.65465 2.76724 2.87785 2.95011 2.09216 2.09332 2.66662 2.68712 2.88970 2.08847 2.08828 2.67808 2.07050 2.66340 2.07203 2.08172 2.08151 2.67678 2.67378 2.07108 2.06722 2.09300 2.09311 2.07849 2.05080 1.94467 1.92294 1.91991 1.90349 1.90114 1.86999 2.10267 2.10305 2.07689 1.93281 1.90985 1.90929 1.92100 1.92202 1.86768 2.10556 2.11351 2.06411 2.09739 2.09021 2.09557 1.94277 1.82374 1.82371 1.96913 1.96928 1.92437 2.00821 2.17325 2.10172 2.11243 2.09170 2.07904 2.07238 2.11926 2.09154 1.94345 1.94398 1.83490 1.91167 1.91432 1.91412 -3.13837 0.00535 1.06448 -1.07502 3.13631 1.62830 -1.47637 -0.48692 2.69160 -2.54468 0.63383 3.13687 1.01620 -1.02475 -1.01979 -3.14045 1.10179 1.01572 -1.10495 3.13729 -3.10300 0.04086 0.00222 -3.13710 3.10424 -0.04368 -0.00097 3.13429 -3.13530 -1.09144 1.10395 -1.02122 1.02265 -3.06514 1.03382 3.07768 -1.01011 -3.14127 -0.00171 -0.00189 3.13767 -0.00081 3.13698 -3.13605 0.00174 3.13929 0.00141 -0.00007 -3.13796 0.00132 3.13927 -3.13649 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000625 0.000158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.172066e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 8 9 12 4 5 13 14 6 7 8 15 16 9 17 10 18 19 20 11 11 21 22 23 24 25 2.0375 1.4048 1.4644 1.5229 1.5611 1.1071 1.1077 1.4111 1.422 1.5292 1.1052 1.1051 1.4172 1.0957 1.4094 1.0965 1.1016 1.1015 1.4165 1.4149 1.096 1.0939 1.1076 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 4 4 4 5 5 13 3 3 6 3 3 3 8 8 15 4 4 9 4 4 10 1 1 1 5 5 19 2 2 6 7 7 11 9 9 10 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 13 14 13 14 14 6 7 7 8 15 16 15 16 16 9 17 17 10 18 18 5 19 20 19 20 20 6 11 11 11 21 21 10 22 22 23 24 25 24 25 25 117.5036 111.4195 110.1762 110.003 109.0619 108.9283 107.1439 120.4736 120.4961 118.9971 110.7425 109.4269 109.3941 110.0644 110.1235 107.0107 120.64 121.0955 118.2644 120.1711 119.7605 120.0674 111.3125 104.4929 104.4919 112.8222 112.8305 110.2584 115.0624 124.5182 120.4193 121.0338 119.8458 119.12 118.7386 121.4233 119.8378 111.351 111.3821 105.1323 109.5295 109.6836 109.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 12 9 9 9 5 5 13 13 14 14 4 4 4 13 13 13 14 14 14 3 3 7 7 3 3 6 6 3 3 3 15 15 15 16 16 16 4 4 17 17 4 4 18 18 2 2 6 6 7 7 21 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 9 9 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 6 11 23 24 25 6 7 6 7 6 7 8 15 16 8 15 16 8 15 16 9 17 9 17 10 18 10 18 1 19 20 1 19 20 1 19 20 2 11 2 11 11 21 11 21 10 22 10 22 9 22 9 -179.7981 0.3283 60.9693 -61.6131 179.6775 93.2971 -84.5854 -27.8947 154.2229 -145.7972 36.3203 179.7265 58.2218 -58.7166 -58.4339 -179.9386 63.123 58.1941 -63.3106 179.751 -177.7867 2.3442 0.1272 -179.7419 177.8589 -2.5052 -0.0546 179.5814 -179.6503 -62.5453 63.2405 -58.5216 58.5834 -175.6309 59.2231 176.3281 -57.8862 -179.9784 -0.0992 -0.1056 179.7736 -0.0475 179.7344 -179.6823 0.0995 179.8639 0.0783 -0.0033 -179.7889 0.0762 179.8652 -179.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.162273 0.000000 4.272389 4.886679 0.000000 5.388462 3.658627 1.491169 0.000000 2.847134 5.626325 1.539338 2.546041 0.000000 6.088259 2.386960 2.499806 1.394887 3.375125 0.000000 6.088156 4.150694 2.499932 1.394921 3.375450 2.416058 0.000000 1.948285 6.954551 2.544498 3.888062 1.521375 4.687017 4.724789 0.000000 7.289013 1.360933 3.781655 2.416044 4.605714 1.394988 2.789761 6.002234 0.000000 7.288818 3.658496 3.781688 2.416093 4.605877 2.789990 1.394811 6.031675 2.416192 0.000000 7.820351 2.386660 4.280842 2.789673 5.111023 2.416112 2.415769 6.575063 1.395003 1.394813 0.000000 9.448332 1.446646 6.181935 4.838207 6.915848 3.708079 5.018560 8.302773 2.422535 4.160172 2.765543 0.000000 4.574965 4.898258 1.098268 2.122773 2.165116 2.631389 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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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 C 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21146 0.76980 1.21366 1.33619 1.11883 0.42066 0.52499 0.32818 0.02911 0.02688 0.02224 1.13221 0.85949 0.93778 0.88226 1.00556 1.18004 1.28442 0.15816 0.36773 0.45030 1.17421 0.81414 0.72293 0.68446 0.87588 0.93445 0.89222 0.08660 0.22342 0.15542 1.17436 0.81394 0.76014 0.34533 0.90185 0.91738 0.78600 -0.15961 -0.24561 0.13437 1.17428 0.81421 0.72948 0.59195 0.84095 0.93716 0.89324 0.01762 0.18780 0.14724 1.17427 0.81400 0.74497 0.54949 0.90075 0.93405 0.82766 0.13607 0.23092 0.25220 1.17431 0.81405 0.74832 0.53520 0.91793 0.91857 0.81117 0.16438 0.14153 0.22936 1.17438 0.81415 0.72581 0.81021 0.84296 0.95534 0.82712 0.11125 0.31923 0.14071 1.17439 0.81396 0.77976 0.25106 0.88877 0.84112 0.83810 -0.08743 -0.01364 0.14575 1.17438 0.81406 0.75463 0.51980 0.91461 0.92714 0.78002 -0.00166 0.13536 0.21958 1.17426 0.81410 0.74590 0.52639 0.93351 0.90540 0.82807 0.15495 0.06066 0.26537 1.17431 0.81430 0.74972 0.68011 0.72712 0.98248 0.94645 0.07543 0.22920 0.17161 0.51723 0.27397 0.51719 0.26996 0.51475 0.24223 0.51494 0.23853 0.51585 0.22454 0.52071 0.23974 0.51492 0.20097 0.51471 0.20020 0.52129 0.25201 0.52036 0.23025 0.51659 0.25814 0.51665 0.25866 0.51606 0.23432 -3.1211 -1.1507 -0.8576 3.4352 -80.1415 -80.4106 -83.1629 -4.1400 -11.2703 -1.6823 1.0968 0.8277 -1.9246 -4.1400 -11.2703 -1.6823 -318.7276 -37.6532 -28.7743 -54.5593 -16.9890 -24.0540 -48.0878 -5.0132 -6.7310 -3.2935 -5295.4737 -631.0946 -311.7097 -291.4449 -284.4473 -124.3045 -36.3099 -122.7999 -18.5993 -949.8113 -883.3123 -160.9584 -4.4021 -63.5926 -34.0730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.281324 0.000000 4.386751 4.925270 0.000000 5.502723 3.693750 1.522905 0.000000 2.958779 5.642202 1.561137 2.548108 0.000000 6.249577 2.380840 2.547579 1.411112 3.418052 0.000000 6.149512 4.223866 2.557171 1.421962 3.346564 2.441030 0.000000 2.037461 6.991423 2.542926 3.896070 1.529167 4.751011 4.698967 0.000000 7.430674 1.404765 3.853697 2.457235 4.639292 1.417181 2.822791 6.061790 0.000000 7.339952 3.757553 3.851041 2.454158 4.579020 2.814411 1.409407 6.013134 2.436327 0.000000 7.925863 2.496994 4.375936 2.853557 5.128868 2.459202 2.458564 6.611887 1.416494 1.414900 0.000000 9.567189 1.464352 6.257607 4.908209 6.947030 3.722818 5.132030 8.353445 2.453084 4.300159 2.886707 0.000000 4.679199 4.917758 1.107120 2.169796 2.189017 2.681695 3.431054 2.765151 4.083063 4.600688 4.878807 6.334609 0.000000 4.671555 5.748700 1.107735 2.168050 2.187729 3.392300 2.722499 2.761376 4.583112 4.103627 4.878846 7.016498 1.782080 0.000000 3.104688 5.960949 2.192316 2.777499 1.105171 3.820074 3.096847 2.172405 4.829894 4.274291 5.028929 7.136544 3.099671 2.537397 0.000000 3.112202 5.169954 2.191813 2.780860 1.105066 3.210336 3.735572 2.173080 4.362918 4.755125 5.032224 6.472805 2.537293 3.098579 1.776836 0.000000 6.159908 2.549696 2.775047 2.188316 3.545722 1.095661 3.445283 4.677362 2.163205 3.909688 3.438097 4.011196 2.489558 3.733227 4.204305 3.157948 0.000000 5.953657 5.320056 2.763104 2.184506 3.396343 3.435530 1.096472 4.554511 3.919243 2.176511 3.449294 6.206165 3.767784 2.539402 2.932114 4.041603 4.356878 0.000000 2.547186 7.646116 2.844706 4.251765 2.204230 5.310047 4.846206 1.101596 6.603810 6.229242 7.006998 8.986451 3.170493 2.610763 2.542594 3.109694 5.358401 4.474547 0.000000 2.547105 7.039509 2.850402 4.258536 2.204250 4.886512 5.287996 1.101489 6.268021 6.577271 7.012535 8.462747 2.621662 3.174783 3.108925 2.539226 4.573713 5.284664 1.807507 0.000000 7.997714 4.657902 4.729061 3.446488 5.374264 3.910373 2.173716 6.763735 3.427953 1.095969 2.170793 4.957965 5.557834 4.816216 4.899552 5.631043 5.005613 2.504189 6.872304 7.423239 0.000000 8.922963 2.791852 5.469726 3.947389 6.182386 3.458344 3.444457 7.679721 2.195187 2.176879 1.093923 2.587395 5.955500 5.950854 6.026738 6.034803 4.347979 4.344612 8.079588 8.088551 2.492534 0.000000 9.536278 2.133546 6.532015 5.138624 7.032126 4.091081 5.183728 8.496935 2.775073 4.224259 2.870578 1.107569 6.759186 7.302549 7.075878 6.518954 4.509680 6.213496 9.146709 8.717255 4.750868 2.380747 0.000000 10.177214 2.133977 6.552767 5.145443 7.418841 4.096566 5.190330 8.827320 2.780136 4.229725 2.875587 1.107629 6.656059 7.175238 7.571589 7.086409 4.513008 6.218545 9.354197 8.963129 4.753930 2.381486 1.809352 0.000000 10.140803 2.048166 6.970737 5.726903 7.626959 4.428685 6.109854 8.968332 3.329662 5.365888 3.959408 1.099888 6.911054 7.790020 7.914191 7.056680 4.474747 7.198150 9.668344 8.970542 6.054239 3.681176 1.804746 1.804654 0.000000 1.6358426 0.1819829 0.1735994 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= 146 146 146 146 146 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4753 NPrTT= 23496 LenC2= 4462 LenP2D= 15212. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 8.30D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 145 145 146 146 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -476.605953495273 -476.671789179630 -0.065835684357 -476.806167539885 -0.134378360255 -476.811323128095 -0.005155588210 -476.820800212345 -0.009477084251 -476.821365392425 -0.000565180080 -476.821372999004 -0.000007606579 -476.821377319259 -0.000004320255 -476.821377523530 -0.000000204271 -476.821377552168 -0.000000028638 -476.821377554763 -0.000000002595 -476.821377555047 -0.000000000284 -476.821377555071 -0.000000000023 -476.821377555 13 4.662194847355e+02 -2.372139613143e+03 7.951017008953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.22794267e+00 -4.52712158e-01 -3.37409346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018358082 0.007215346 0.017505268 -0.004601517 0.036694646 -0.009484200 0.011314178 0.001191206 -0.012419956 0.005071669 0.003187847 -0.001592996 -0.004792503 -0.000071267 0.003293384 0.002534288 0.012498837 -0.003716135 0.001301885 -0.014596496 0.004820040 -0.012565191 -0.005618467 -0.011202697 -0.007474619 -0.013336686 0.006879459 0.001481817 -0.005553008 0.001813597 -0.007271973 -0.019163744 0.007844247 -0.001900349 0.005979999 -0.001165357 0.001206971 0.006061804 -0.004161567 0.003200384 -0.006216208 -0.001017881 0.000940766 -0.003751578 0.003846851 -0.001685873 0.004719620 0.002029900 0.000392031 0.005314286 -0.002231671 0.005393691 -0.004010166 -0.001034953 0.002354864 -0.004504519 -0.002802733 0.000363541 0.004036278 -0.003962547 -0.002623898 -0.005526678 0.002269258 -0.006273114 0.003282296 0.000763339 -0.001957483 -0.005684251 0.007001726 -0.004439799 -0.008094550 -0.001025682 0.001672151 0.005945451 -0.002248694 0.036694646 0.007912895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.831781462912 -476.831801487410 -0.000020024499 -476.831801508967 -0.000000021557 -476.831801554770 -0.000000045803 -476.831801567167 -0.000000012397 -476.831801568113 -0.000000000946 -476.831801568157 -0.000000000045 -476.831801568168 -0.000000000011 -476.831801568 8 4.655044283812e+02 -2.353338065097e+03 7.861348263987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 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 O O O O O O O O O O O O O O O O O O O O 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 -18.793287 -9.965583 -9.952495 -9.952263 -9.919112 -9.911075 -9.910859 -9.910167 -9.907011 -9.901742 -9.900554 -0.968654 -0.781094 -0.754926 -0.717201 -0.687160 -0.673299 -0.632292 -0.611558 -0.551314 -0.544347 -0.521609 -0.474653 -0.443675 -0.435914 -0.422721 -0.413948 -0.400822 -0.384938 -0.382724 -0.375924 -0.355221 -0.345912 -0.336296 -0.324738 -0.315059 -0.304546 -0.301824 -0.279853 -0.274211 -0.238634 -0.236300 -0.221305 -0.194144 -0.053402 -0.037883 -0.027276 0.041603 0.042622 0.044492 0.050109 0.087867 0.089576 0.094476 0.105863 0.109511 0.131722 0.141000 0.145726 0.149649 0.156850 0.166514 0.167975 0.170554 0.173300 0.185725 0.192545 0.200534 0.206021 0.229490 0.233315 0.236797 0.241185 0.274882 0.280557 0.290584 0.295965 0.296681 0.304644 0.313510 0.322569 0.334997 0.356010 0.361558 0.367691 0.375993 0.388773 0.400924 0.403628 0.414692 0.420909 0.429187 0.431149 0.442897 0.449692 0.466939 0.470519 0.480451 0.507486 0.524483 0.547330 0.573339 0.585579 0.627596 0.640719 0.650525 0.665543 0.723778 0.766234 0.783247 0.792136 0.855348 0.879103 0.898081 0.923995 0.936685 0.984021 0.990384 1.020663 1.042028 1.048413 1.054374 1.054993 1.077551 1.098845 1.112457 1.132544 1.182789 1.194127 1.213767 1.259203 1.357261 1.390304 1.482431 1.778702 6.472973 22.309373 22.493241 22.511237 22.541661 22.558327 22.622497 22.651167 22.663564 22.702667 22.781452 41.556571 29.116550 15.956945 15.958345 15.958744 15.955898 15.957240 15.957452 15.955822 15.954824 15.953558 15.954939 2.538564 1.495453 1.013588 1.203846 1.642446 1.408558 1.640531 1.431403 1.392355 1.416012 1.530291 1.269055 1.038891 1.442782 1.171830 1.157069 1.217135 1.246155 1.081400 1.196376 1.182225 1.251378 1.073717 1.366987 1.188246 1.482952 1.154593 2.009836 1.481963 0.777446 0.719341 1.175209 1.674265 1.327484 1.390209 1.585879 0.491755 1.679818 0.315796 0.558937 1.132254 1.151423 1.561691 1.072109 0.932004 1.124098 1.116216 1.327495 1.232624 1.271695 1.185050 1.357505 1.418738 1.240234 1.283334 1.320226 1.378339 1.693425 1.119856 1.179324 1.173744 1.225488 1.331493 1.177351 1.485739 1.676484 1.368382 1.513481 1.451501 1.519893 1.625727 1.610281 1.662560 1.906621 1.513602 2.041001 1.675979 1.876424 2.127970 1.854167 1.703409 2.308717 1.749820 1.657141 1.103440 1.565086 1.428508 1.971144 2.042895 2.195834 1.710402 2.364761 2.602193 2.530920 2.092759 1.864696 2.657642 2.376358 2.403427 2.744258 2.989437 3.068202 2.807508 2.848179 2.938794 3.009782 3.029122 2.947531 2.499802 2.675609 2.650437 2.647308 2.919803 2.732782 2.580689 2.822491 2.724080 2.665246 2.631063 2.661552 2.787290 2.755571 2.942524 5.393936 3.068326 57.403597 57.409532 57.390612 57.406312 57.408426 57.396397 57.391407 57.380024 57.397594 57.382903 105.841669 4.655044283812D+02 PT1325.700S 2017-07-12T10:23:32.000+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 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.001985 -0.257940 -0.563732 0.571865 -0.333932 -0.564376 -0.454836 -0.721154 0.368154 -0.237927 -0.408617 -0.550736 0.208792 0.212844 0.243015 0.246529 0.259616 0.239554 0.284109 0.285092 0.226706 0.249384 0.225272 0.224694 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0.88350 0.49957 0.02797 -0.01794 0.03564 -0.02544 -0.53295 0.56166 -0.01349 0.11992 0.14127 -0.18075 -0.30801 -0.70632 0.39830 0.07777 -0.03634 -0.00495 -1.63230 0.12813 -0.19167 -0.13322 -0.45180 0.02409 0.07598 0.60472 -0.02655 0.58387 -0.73438 0.60037 1.02939 -1.83195 -0.54830 -0.14745 -0.58361 0.82498 -0.55114 -1.05012 -0.78393 -0.11558 -0.03240 -0.33473 -0.07434 -0.02875 -0.02552 -0.11299 0.04492 -0.00605 0.01866 -0.02400 -0.01356 -0.04149 -0.04792 -0.00940 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 C 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 C 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21338 0.76839 1.19998 1.33150 1.12033 0.43369 0.53941 0.35487 0.02948 0.02915 0.02284 1.13233 0.85936 0.94538 0.90216 1.00679 1.14333 1.27847 0.18665 0.36573 0.45354 1.17427 0.81417 0.72156 0.70145 0.86126 0.92939 0.88107 0.09329 0.23089 0.14773 1.17443 0.81398 0.75796 0.38651 0.88689 0.90312 0.78146 -0.14079 -0.22819 0.13031 1.17432 0.81422 0.72913 0.60510 0.83282 0.93665 0.88571 0.01358 0.19725 0.13656 1.17432 0.81402 0.74576 0.57213 0.89089 0.92507 0.81955 0.12993 0.22091 0.25182 1.17436 0.81409 0.74779 0.55287 0.90853 0.90700 0.80723 0.15290 0.13775 0.22416 1.17449 0.81414 0.72973 0.81116 0.82980 0.94794 0.79650 0.11563 0.29185 0.16578 1.17448 0.81400 0.77746 0.31017 0.86947 0.82325 0.83239 -0.06619 -0.02471 0.14614 1.17442 0.81411 0.75456 0.53021 0.90146 0.91613 0.78419 -0.00659 0.13030 0.21745 1.17431 0.81415 0.74506 0.54260 0.92500 0.88781 0.82534 0.15143 0.05497 0.25902 1.17435 0.81432 0.74828 0.68655 0.72341 0.97736 0.93405 0.07619 0.22778 0.17484 0.51316 0.27589 0.51249 0.27868 0.51171 0.24606 0.51134 0.24453 0.51185 0.23280 0.51593 0.25152 0.51129 0.21165 0.51124 0.21013 0.51623 0.26237 0.51557 0.24174 0.51168 0.26705 0.51172 0.26770 0.51304 0.24219 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.043021 -0.273747 -0.555085 0.534314 -0.325333 -0.544394 -0.426673 -0.677005 0.343548 -0.216229 -0.379693 -0.537130 0.210949 0.208831 0.242230 0.244127 0.255345 0.232552 0.277060 0.278631 0.221404 0.242696 0.221275 0.220582 0.244767 0.00000 -1.28162926e+00 -4.74739190e-01 -3.77500484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2576 -1.2067 -0.9595 3.6040 -82.3546 -80.2184 -83.7625 -4.7093 -12.6358 -2.0081 -0.2428 1.8934 -1.6506 -4.7093 -12.6358 -2.0081 -331.5807 -34.7512 -31.8384 -56.5085 -17.3105 -28.5056 -49.8066 -4.4700 -7.5268 -3.2826 -5487.3836 -647.8235 -346.7322 -295.6860 -336.9663 -125.7270 -38.4455 -149.2258 -18.6451 -970.2574 -915.7603 -169.4420 -7.4133 -73.6425 -31.6997 0 -476.8318016 7.974E-9 4.949E-6 -0.1804982,1.4077125,-1.2272143,-3.5012356,-9.3944316,-1.4930078 C01 [X(C10H13Br1O1)] -1.2816293 -0.4747392 -0.3775005 @ 0.000000796 -0.000006086 0.000006268 0.000007318 0.000012681 0.000010984 -0.000009723 0.000000908 0.000010544 0.000011031 0.000004528 -0.000004701 0.000006353 -0.000001351 -0.000002929 -0.000005368 0.000003087 0.000000603 -0.000002679 -0.000001997 -0.000005253 -0.000007398 -0.000003332 0.000003284 -0.000001154 -0.000010327 -0.000007553 0.000000187 -0.000006500 -0.000003464 -0.000001957 0.000011184 -0.000004345 -0.000004290 -0.000007423 -0.000000914 0.000003227 0.000005589 -0.000000348 0.000002218 0.000001048 -0.000003834 -0.000002351 -0.000004772 0.000001728 -0.000001545 -0.000002410 0.000005374 0.000003149 0.000003475 0.000003936 -0.000000213 -0.000001365 -0.000006357 0.000002314 -0.000000719 0.000000184 0.000002856 0.000001950 0.000004731 -0.000002450 -0.000001755 -0.000008755 -0.000001623 -0.000004327 -0.000003002 -0.000000594 0.000001217 0.000001168 0.000001923 0.000003337 -0.000000713 -0.000000026 0.000003360 0.000003364 216.0103999999999 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138877 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19020.inp" -scrdir="/scratch/" chk=000138877-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 000138877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 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 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 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 (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| 0.000254 0.000058 0.058885 0.015011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.543740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.8669912128 147 335 147 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.281324 0.000000 4.386751 4.925271 0.000000 5.502723 3.693751 1.522905 0.000000 2.958779 5.642202 1.561137 2.548108 0.000000 6.249576 2.380840 2.547579 1.411112 3.418051 0.000000 6.149512 4.223866 2.557171 1.421962 3.346564 2.441030 0.000000 2.037461 6.991423 2.542925 3.896069 1.529167 4.751010 4.698966 0.000000 7.430674 1.404765 3.853697 2.457235 4.639292 1.417181 2.822792 6.061790 0.000000 7.339953 3.757553 3.851042 2.454158 4.579021 2.814412 1.409408 6.013134 2.436327 0.000000 7.925863 2.496994 4.375936 2.853557 5.128868 2.459202 2.458564 6.611887 1.416494 1.414900 0.000000 9.567189 1.464352 6.257607 4.908209 6.947030 3.722818 5.132030 8.353445 2.453084 4.300159 2.886707 0.000000 4.679199 4.917759 1.107120 2.169796 2.189017 2.681695 3.431054 2.765151 4.083064 4.600688 4.878807 6.334609 0.000000 4.671555 5.748701 1.107735 2.168050 2.187729 3.392301 2.722499 2.761376 4.583112 4.103628 4.878846 7.016498 1.782079 0.000000 3.104688 5.960950 2.192316 2.777500 1.105171 3.820074 3.096847 2.172405 4.829894 4.274292 5.028929 7.136545 3.099671 2.537397 0.000000 3.112203 5.169954 2.191813 2.780859 1.105065 3.210336 3.735572 2.173080 4.362917 4.755124 5.032223 6.472805 2.537293 3.098579 1.776837 0.000000 6.159907 2.549697 2.775047 2.188316 3.545722 1.095661 3.445284 4.677362 2.163205 3.909688 3.438097 4.011197 2.489558 3.733227 4.204306 3.157948 0.000000 5.953657 5.320056 2.763105 2.184507 3.396344 3.435531 1.096472 4.554511 3.919243 2.176512 3.449294 6.206165 3.767784 2.539403 2.932114 4.041603 4.356878 0.000000 2.547185 7.646117 2.844707 4.251765 2.204230 5.310047 4.846206 1.101596 6.603811 6.229242 7.006998 8.986451 3.170493 2.610763 2.542594 3.109694 5.358401 4.474547 0.000000 2.547104 7.039510 2.850403 4.258536 2.204250 4.886512 5.287996 1.101489 6.268022 6.577271 7.012535 8.462747 2.621662 3.174784 3.108925 2.539227 4.573713 5.284665 1.807507 0.000000 7.997715 4.657903 4.729061 3.446489 5.374264 3.910374 2.173716 6.763736 3.427953 1.095970 2.170794 4.957965 5.557835 4.816217 4.899552 5.631043 5.005613 2.504189 6.872305 7.423240 0.000000 8.922964 2.791852 5.469727 3.947390 6.182386 3.458345 3.444458 7.679722 2.195187 2.176879 1.093923 2.587394 5.955501 5.950855 6.026739 6.034803 4.347979 4.344612 8.079589 8.088552 2.492535 0.000000 9.536278 2.133546 6.532015 5.138623 7.032126 4.091081 5.183727 8.496935 2.775072 4.224259 2.870578 1.107569 6.759187 7.302549 7.075878 6.518953 4.509680 6.213496 9.146709 8.717255 4.750867 2.380746 0.000000 10.177214 2.133977 6.552767 5.145443 7.418841 4.096566 5.190330 8.827320 2.780136 4.229725 2.875587 1.107628 6.656059 7.175238 7.571589 7.086409 4.513009 6.218545 9.354198 8.963129 4.753930 2.381486 1.809352 0.000000 10.140803 2.048166 6.970737 5.726903 7.626959 4.428685 6.109854 8.968332 3.329662 5.365888 3.959408 1.099888 6.911054 7.790020 7.914192 7.056680 4.474748 7.198150 9.668345 8.970542 6.054239 3.681175 1.804746 1.804654 0.000000 C10H13BrO 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 0 216.0103999999999 AuxInfo=1/0/N:12,10,5,7,3,11,8,6,4,9,1,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3/rA:25BrOCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s2s6;s7;s9s10;s2;s3;s3;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6358426 0.1819829 0.1735994 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= 4753 NPrTT= 23496 LenC2= 4462 LenP2D= 15212. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 8.30D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -476.636991868077 -476.691770130022 -0.054778261945 -476.815064308202 -0.123294178180 -476.821266066214 -0.006201758012 -476.831074839572 -0.009808773358 -476.831790393288 -0.000715553716 -476.831802515788 -0.000012122500 -476.831807716788 -0.000005201000 -476.831808120252 -0.000000403465 -476.831808152214 -0.000000031961 -476.831808156974 -0.000000004760 -476.831808157444 -0.000000000470 -476.831808157470 -0.000000000026 -476.831808157473 -0.000000000003 -476.831808157 14 4.655043197522e+02 -2.353337674177e+03 7.861345550547e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877138. IVT= 85435 IEndB= 85435 NGot= 939524096 MDV= 880267781 LenX= 880267781 LenY= 880245731 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60799227. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.81D-15 1.28D-09 XBig12= 2.48D+02 7.83D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.81D-15 1.28D-09 XBig12= 5.56D+01 1.24D+00. 75 vectors produced by pass 2 Test12= 5.81D-15 1.28D-09 XBig12= 2.04D-01 4.34D-02. 75 vectors produced by pass 3 Test12= 5.81D-15 1.28D-09 XBig12= 6.08D-05 9.07D-04. 41 vectors produced by pass 4 Test12= 5.81D-15 1.28D-09 XBig12= 5.06D-09 7.70D-06. 4 vectors produced by pass 5 Test12= 5.81D-15 1.28D-09 XBig12= 2.91D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 5.81D-15 1.28D-09 XBig12= 1.84D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.626 7.892 113.603 5.473 -6.487 91.170 262.852 18.587 220.908 13.160 -25.612 161.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940S 2017-07-12T10:27:59.000+02:00 -18.79329 -9.96560 -9.95249 -9.95226 -9.91912 -9.91108 -9.91086 -9.91017 -9.90701 -9.90176 -9.90057 -0.96865 -0.78110 -0.75492 -0.71720 -0.68717 -0.67330 -0.63230 -0.61156 -0.55132 -0.54435 -0.52161 -0.47466 -0.44368 -0.43592 -0.42272 -0.41395 -0.40082 -0.38494 -0.38272 -0.37593 -0.35522 -0.34591 -0.33630 -0.32474 -0.31506 -0.30455 -0.30182 -0.27985 -0.27422 -0.23863 -0.23629 -0.22131 -0.19416 -0.05340 -0.03789 -0.02728 0.04161 0.04262 0.04448 0.05011 0.08787 0.08957 0.09448 0.10586 0.10951 0.13172 0.14100 0.14572 0.14965 0.15685 0.16651 0.16798 0.17056 0.17330 0.18572 0.19254 0.20054 0.20602 0.22947 0.23330 0.23678 0.24116 0.27488 0.28056 0.29059 0.29595 0.29667 0.30465 0.31352 0.32253 0.33498 0.35600 0.36151 0.36767 0.37598 0.38874 0.40093 0.40364 0.41468 0.42094 0.42916 0.43114 0.44290 0.44965 0.46698 0.47052 0.48046 0.50749 0.52447 0.54729 0.57336 0.58556 0.62755 0.64068 0.65041 0.66552 0.72377 0.76622 0.78321 0.79211 0.85534 0.87911 0.89810 0.92399 0.93668 0.98401 0.99039 1.02063 1.04203 1.04840 1.05435 1.05497 1.07746 1.09884 1.11246 1.13254 1.18277 1.19412 1.21378 1.25921 1.35724 1.39032 1.48243 1.77867 6.47296 22.30936 22.49324 22.51125 22.54165 22.55832 22.62249 22.65116 22.66356 22.70265 22.78144 41.55657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.043041 -0.273723 -0.555064 0.534351 -0.325425 -0.544531 -0.426603 -0.676967 0.343528 -0.216178 -0.379678 -0.537102 0.210947 0.208846 0.242238 0.244155 0.255345 0.232562 0.277060 0.278630 0.221388 0.242663 0.221260 0.220571 0.244769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C -0.043041 -0.273723 -0.135272 0.534351 0.160968 -0.289186 -0.194041 -0.121278 0.343528 0.005211 -0.137015 0.149498 0.00000 -1.33939560e+00 4.18971412e-01 2.03396388e-01 1.77626371e+02 7.89154639e+00 1.13602767e+02 5.47303373e+00 -6.48716932e+00 9.11695499e+01 -9.8874 -2.6267 0.0004 0.0005 0.0006 4.3359 12.8931 48.0387 69.6620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4797 48.0307 69.6537 89.3116 98.5808 175.8678 199.6595 206.1430 217.3371 259.8870 320.0540 325.7072 440.0393 457.5609 522.3584 552.8188 608.6832 633.4429 698.8243 729.8275 753.5359 784.6461 822.9202 871.4561 884.8801 895.8692 965.5076 981.2832 995.1237 1001.5961 1021.2032 1059.4297 1082.0239 1110.6045 1111.7257 1144.1813 1164.6504 1185.6612 1218.2543 1246.8486 1255.2580 1281.8186 1287.4189 1301.9496 1330.6719 1389.6833 1431.6294 1448.2674 1450.2886 1465.5935 1470.8739 1474.7775 1478.2909 1485.1413 1589.1893 1621.0980 2958.3975 2981.1485 3011.9094 3034.2354 3045.0345 3045.8433 3073.7635 3122.4300 3124.2159 3130.0087 3142.6299 3146.1328 3167.2390 5.0274 5.0011 2.0607 3.6933 2.6502 4.2604 1.7309 4.4820 3.2486 1.8179 2.8012 3.6211 4.1068 3.1118 5.0753 4.7786 4.5041 5.4630 2.0903 4.3656 1.0858 1.5849 1.2936 1.5550 2.1861 2.0519 1.3268 5.2908 2.1133 3.6188 2.1100 3.7750 1.4764 1.2427 1.2600 1.5350 1.4334 1.2114 1.1657 1.5026 2.4568 1.1271 1.3962 1.2673 1.3888 8.0174 1.3057 2.0829 1.1328 1.0506 1.1562 1.0959 2.1817 1.0991 6.1488 6.6932 1.0330 1.0589 1.0598 1.1021 1.0563 1.1038 1.1047 1.0868 1.0991 1.1110 1.0925 1.0925 1.0963 0.0005 0.0068 0.0059 0.0174 0.0152 0.0776 0.0407 0.1122 0.0904 0.0723 0.1691 0.2263 0.4685 0.3839 0.8159 0.8604 0.9832 1.2915 0.6014 1.3700 0.3632 0.5749 0.5162 0.6958 1.0085 0.9703 0.7287 3.0017 1.2330 2.1390 1.2965 2.4964 1.0184 0.9031 0.9175 1.1840 1.1455 1.0033 1.0193 1.3763 2.2808 1.0911 1.3634 1.2657 1.4489 9.1226 1.5768 2.5740 1.4039 1.3296 1.4737 1.4043 2.8091 1.4283 9.1493 10.3634 5.3266 5.5449 5.6646 5.9783 5.7704 6.0335 6.1495 6.2431 6.3210 6.4128 6.3569 6.3715 6.4796 0.1989 1.6106 1.0673 6.5337 0.9059 1.5056 0.7056 1.5663 3.7266 0.7343 1.3174 5.9175 1.2719 10.5398 5.1791 12.9875 5.1579 18.3972 28.3139 20.2295 7.4780 43.4833 2.1916 3.1096 11.7471 11.1767 0.3645 2.9181 18.8795 0.1170 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