Gaussian 09 GINC-KIMIK2062 CBGUSER 000143085 EM64L-G09RevD.01 17-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 216.01369999999991 0 1 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16202.inp" -scrdir="/scratch/" chk=000143085.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 000143085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 3 2 2 0 0 0 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 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 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 8 5 6 7 4 5 8 9 13 14 15 16 17 18 19 10 11 20 12 21 12 22 23 1.8973 1.3833 1.4561 1.456 1.4052 1.2962 1.3927 1.393 1.1065 1.0946 1.0952 1.0949 1.095 1.0951 1.0946 1.3948 1.3949 1.087 1.395 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 3 3 8 2 2 3 2 2 2 14 14 15 2 2 2 17 17 18 1 1 4 4 4 11 8 8 12 9 9 12 10 10 11 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 5 8 9 9 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 11 20 20 12 21 21 12 22 22 11 23 23 121.0534 121.2102 116.6923 116.0167 121.3851 118.3381 120.2768 128.1744 111.3177 120.5001 110.0425 111.068 111.3129 108.5088 108.5815 107.2222 111.5765 110.942 110.0255 107.228 108.3547 108.6041 121.6941 118.4417 119.8642 119.8629 120.7489 119.3882 120.0025 121.068 118.9295 119.9964 120.0105 119.9931 119.9971 120.0167 119.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 4 4 3 3 9 9 3 3 8 8 1 1 4 4 4 4 20 20 8 8 21 21 9 9 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 13 3 13 14 15 16 14 15 16 17 18 19 17 18 19 8 9 2 13 1 10 1 10 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -179.8995 1.1216 -11.9726 169.0484 85.8127 -34.3632 -153.7613 -82.637 157.1871 37.789 162.2988 42.8029 -77.3997 -29.2708 -148.7666 91.0308 -89.9299 90.0018 179.9985 -1.1055 -0.0351 179.9383 -179.9655 0.0079 -179.9411 0.1054 -0.0085 -179.9621 179.9739 -0.0232 -0.0004 -179.9975 0.0017 -179.9929 179.9559 -0.0387 -0.0064 -179.9985 179.9908 -0.0013 0.0058 179.9978 -179.9996 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4111 LenP2D= 14207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 7.66D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00123 0.00559 0.00784 0.01679 0.01986 0.02154 0.02157 0.02159 0.02165 0.02176 0.02177 0.02186 0.02390 0.03116 0.05647 0.07348 0.07480 0.07591 0.07684 0.14819 0.15834 0.15928 0.15995 0.16001 0.16029 0.16081 0.16127 0.16256 0.16359 0.17066 0.17739 0.20043 0.22040 0.22587 0.23082 0.23682 0.24411 0.25300 0.27456 0.28457 0.33073 0.34202 0.34234 0.34272 0.34361 0.34529 0.34921 0.35196 0.35211 0.35273 0.35389 0.37708 0.39809 0.42089 0.42435 0.45632 0.46696 0.47089 0.47597 0.50666 0.52740 0.66123 RFO step: Lambda=-9.29832530D-08. 1 2 3 0.00218914 0.00000464 0.00000000 0.00000405 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.71179 2.60409 2.77028 2.77834 2.65259 2.48170 2.69767 2.70463 2.09289 2.09448 2.08482 2.09296 2.09252 2.08008 2.09228 2.65922 2.66294 2.07236 2.67441 2.06788 2.67090 2.07085 2.06882 2.11941 2.10907 2.05325 2.12350 2.10236 2.14517 2.03391 2.14048 1.98388 2.15842 1.93969 1.92234 1.93414 1.88969 1.88656 1.88993 1.93327 1.88488 1.92783 1.91286 1.89598 1.90895 2.08151 2.06785 2.13362 2.12374 2.06372 2.09498 2.09138 2.08939 2.10241 2.09878 2.08852 2.09579 2.08486 2.08966 2.10861 -3.06521 0.04687 0.01719 3.12927 2.01906 -0.07512 -2.16604 -1.06517 3.12384 1.03292 2.07707 -0.01777 -2.10462 -1.12154 3.06682 0.97996 -2.48001 0.72728 -3.02505 0.14901 0.07146 -3.09230 -3.13177 -0.01235 3.09151 -0.00857 0.01321 -3.08686 3.12454 -0.01520 0.00495 -3.13479 -0.00676 -3.13373 3.09259 -0.03438 0.00218 3.13334 -3.14129 -0.01013 -0.00127 -3.13231 3.12564 -0.00541 0.00001 0.00002 0.00000 -0.00002 -0.00012 -0.00009 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00008 -0.00003 0.00001 -0.00042 -0.00019 0.00011 0.00012 0.00009 -0.00010 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00016 0.00031 0.00074 0.00014 -0.00001 -0.00012 -0.00003 -0.00022 0.00024 -0.00018 0.00000 0.00030 -0.00005 -0.00002 -0.00006 0.00017 0.00011 -0.00011 -0.00041 0.00007 0.00017 0.00003 -0.00009 0.00006 0.00004 0.00006 -0.00010 0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00126 -0.00179 0.00045 -0.00007 0.00429 0.00447 0.00435 0.00265 0.00283 0.00270 -0.00257 -0.00224 -0.00245 -0.00094 -0.00060 -0.00082 -0.00102 -0.00111 0.00050 0.00108 0.00001 0.00005 0.00010 0.00013 0.00002 -0.00003 -0.00007 -0.00012 -0.00008 -0.00007 -0.00012 -0.00011 0.00000 0.00002 0.00005 0.00008 0.00004 -0.00020 0.00003 -0.00020 0.00002 0.00026 -0.00001 0.00023 -0.00006 0.00003 -0.00004 -0.00008 -0.00008 -0.00008 -0.00008 0.00004 -0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00007 -0.00002 -0.00004 0.00003 0.00011 -0.00004 -0.00005 -0.00007 0.00020 -0.00011 -0.00003 -0.00007 0.00003 0.00000 0.00003 0.00004 -0.00006 -0.00022 0.00012 0.00007 -0.00001 0.00010 -0.00005 -0.00001 0.00006 0.00002 -0.00011 0.00009 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00036 0.00002 -0.00032 0.00006 0.00152 0.00159 0.00156 0.00148 0.00155 0.00151 0.00001 0.00010 0.00004 0.00006 0.00014 0.00009 -0.00004 -0.00036 -0.00005 -0.00047 -0.00025 -0.00037 0.00005 -0.00006 0.00024 0.00037 -0.00008 0.00005 0.00001 0.00003 0.00013 0.00014 0.00015 0.00000 0.00002 -0.00013 -0.00006 0.00022 -0.00007 0.00021 -0.00008 -0.00036 0.00007 -0.00021 0.00010 0.00010 -0.00006 -0.00007 -0.00050 -0.00026 0.00003 0.00016 0.00005 -0.00009 -0.00002 0.00008 0.00001 0.00000 -0.00006 -0.00004 -0.00009 0.00001 -0.00003 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00019 0.00027 0.00076 0.00024 -0.00005 -0.00017 -0.00011 -0.00002 0.00013 -0.00021 -0.00006 0.00033 -0.00005 0.00001 -0.00001 0.00012 -0.00011 0.00001 -0.00034 0.00006 0.00027 -0.00003 -0.00009 0.00012 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00004 0.00000 -0.00003 -0.00005 0.00003 0.00003 -0.00162 -0.00177 0.00013 -0.00001 0.00582 0.00606 0.00591 0.00413 0.00437 0.00422 -0.00256 -0.00214 -0.00241 -0.00088 -0.00046 -0.00072 -0.00106 -0.00147 0.00045 0.00061 -0.00024 -0.00032 0.00015 0.00007 0.00026 0.00034 -0.00015 -0.00007 -0.00007 -0.00005 0.00001 0.00003 0.00015 0.00002 0.00007 -0.00006 -0.00001 0.00002 -0.00004 0.00000 -0.00006 -0.00010 0.00006 0.00002 3.71189 2.60419 2.77021 2.77828 2.65208 2.48143 2.69770 2.70479 2.09294 2.09440 2.08480 2.09303 2.09253 2.08009 2.09221 2.65918 2.66284 2.07238 2.67439 2.06788 2.67096 2.07085 2.06881 2.11941 2.10889 2.05353 2.12426 2.10260 2.14511 2.03374 2.14037 1.98386 2.15855 1.93948 1.92228 1.93448 1.88963 1.88657 1.88992 1.93339 1.88477 1.92783 1.91251 1.89603 1.90922 2.08148 2.06776 2.13374 2.12380 2.06367 2.09497 2.09139 2.08942 2.10238 2.09882 2.08852 2.09575 2.08481 2.08969 2.10864 -3.06684 0.04510 0.01732 3.12926 2.02487 -0.06906 -2.16014 -1.06104 3.12821 1.03713 2.07451 -0.01991 -2.10703 -1.12241 3.06636 0.97923 -2.48107 0.72581 -3.02460 0.14962 0.07123 -3.09262 -3.13162 -0.01228 3.09177 -0.00823 0.01307 -3.08693 3.12447 -0.01525 0.00496 -3.13475 -0.00661 -3.13371 3.09265 -0.03444 0.00216 3.13336 -3.14132 -0.01012 -0.00133 -3.13242 3.12570 -0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000021 0.008850 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092855e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 8 5 6 7 4 5 8 9 13 14 15 16 17 18 19 10 11 20 12 21 12 22 23 1.9642 1.378 1.466 1.4702 1.4037 1.3133 1.4275 1.4312 1.1075 1.1084 1.1032 1.1075 1.1073 1.1007 1.1072 1.4072 1.4092 1.0966 1.4152 1.0943 1.4134 1.0958 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 3 3 8 2 2 3 2 2 2 14 14 15 2 2 2 17 17 18 1 1 4 4 4 11 8 8 12 9 9 12 10 10 11 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 5 8 9 9 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 11 20 20 12 21 21 12 22 22 11 23 23 121.4333 120.8409 117.6428 121.6674 120.4563 122.9091 116.5346 122.6404 113.6679 123.6686 111.136 110.142 110.8183 108.271 108.0921 108.2852 110.7681 107.9959 110.4564 109.5986 108.6315 109.3748 119.2617 118.4792 122.2472 121.6811 118.2424 120.0337 119.8274 119.7131 120.4593 120.2515 119.6633 120.0798 119.4539 119.7289 120.8145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 4 4 3 3 9 9 3 3 8 8 1 1 4 4 4 4 20 20 8 8 21 21 9 9 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 13 3 13 14 15 16 14 15 16 17 18 19 17 18 19 8 9 2 13 1 10 1 10 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -175.6238 2.6856 0.9847 179.2941 115.6833 -4.3043 -124.1052 -61.0297 178.9827 59.1818 119.0072 -1.0179 -120.586 -64.2593 175.7156 56.1475 -142.0939 41.6703 -173.3228 8.5377 4.0946 -177.1757 -179.4374 -0.7077 177.1304 -0.4909 0.757 -176.8643 179.0227 -0.8708 0.2835 -179.61 -0.3873 -179.5494 177.1921 -1.97 0.1248 179.5272 -179.9826 -0.5802 -0.0727 -179.4684 179.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.01369999999991 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.539006 0.000000 3.148812 2.410435 0.000000 2.883757 3.630900 1.405246 0.000000 3.610439 1.383301 1.296234 2.291921 0.000000 5.452185 1.456112 3.708679 4.738443 2.472210 0.000000 4.957925 1.456049 2.956992 4.348682 2.474062 2.478931 0.000000 1.897296 4.465853 2.439868 1.392742 3.170576 5.467001 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.21118 0.79202 1.30744 1.01301 1.35607 0.47007 0.23139 0.54434 0.02712 0.02197 0.02493 1.15910 0.83127 0.81824 0.64985 0.95254 1.18725 0.96076 0.05924 0.40671 0.05239 1.15952 0.83062 0.85746 0.77744 0.92181 0.97060 1.09558 -0.07446 0.30607 0.26786 1.17433 0.81389 0.76584 0.33188 0.86935 0.93737 0.80170 -0.06192 -0.22528 0.15590 1.17442 0.81439 0.77405 0.39943 0.85151 0.78586 0.93770 -0.01964 0.20403 0.24032 1.17423 0.81439 0.73634 0.68331 0.90476 0.96004 0.84067 0.17027 0.21118 0.12061 1.17421 0.81440 0.73518 0.69051 0.91818 0.94601 0.84528 0.17327 0.20601 0.12530 1.17440 0.81389 0.73798 0.72987 0.91541 0.80650 0.86302 0.12516 -0.04138 0.28659 1.17434 0.81404 0.75307 0.51287 0.91994 0.92157 0.79917 0.08440 0.15657 0.23957 1.17437 0.81405 0.75662 0.49676 0.90080 0.94455 0.78487 0.00891 0.09802 0.21245 1.17438 0.81414 0.75647 0.50312 0.91348 0.93842 0.77207 0.01507 0.11074 0.21991 1.17436 0.81417 0.75383 0.50948 0.93180 0.90957 0.79193 0.16262 -0.02982 0.23536 0.51624 0.27436 0.51658 0.24625 0.51490 0.24882 0.51474 0.25652 0.51558 0.27297 0.51068 0.22200 0.51490 0.24071 0.51641 0.22484 0.51692 0.23609 0.52044 0.24678 0.51959 0.24553 2.8564 -1.7935 -2.1361 3.9923 -59.9070 -80.0677 -82.5037 0.9829 -0.7053 -0.1109 14.2525 -5.9083 -8.3442 0.9829 -0.7053 -0.1109 31.4146 -79.1396 1.8402 -7.1341 -27.8221 -11.0570 11.5007 -25.2174 1.7220 4.7388 -2363.6655 -969.8903 -296.6861 21.8089 33.7713 73.6951 -8.1818 -7.0957 0.9048 -604.6155 -500.0687 -224.3580 3.3356 0.3092 4.1836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.01369999999991 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076350 0.000000 3.141475 2.361307 0.000000 2.938898 3.651151 1.403688 0.000000 4.261053 1.378023 1.313257 2.372870 0.000000 6.388391 1.465967 3.697745 4.852003 2.480933 0.000000 5.014054 1.470236 2.844454 4.241999 2.477468 2.512092 0.000000 1.964197 4.776003 2.457566 1.427545 3.587207 6.033037 5.141128 0.000000 4.257566 4.300637 2.490332 1.431226 2.987930 5.270957 5.128559 2.431417 0.000000 2.911059 6.068673 3.756152 2.482302 4.799396 7.260477 6.512823 1.407199 2.819261 0.000000 4.774028 5.699735 3.775917 2.480444 4.366086 6.637316 6.502726 2.810175 1.409166 2.442889 0.000000 4.244496 6.461822 4.275390 2.872903 5.118039 7.525461 7.103423 2.442178 2.447490 1.415239 1.413381 0.000000 4.890077 2.085868 2.136324 2.682666 1.107511 2.598447 3.438120 3.938922 2.865349 4.955270 4.147219 5.043934 0.000000 6.629539 2.132899 4.314844 5.513212 3.191122 1.108351 2.819882 6.549302 6.091755 7.820042 7.438944 8.214852 3.343117 0.000000 6.634272 2.116610 3.881942 4.795086 2.569669 1.103241 3.443465 6.027720 4.980257 7.129413 6.263721 7.235135 2.199281 1.792288 0.000000 7.204341 2.128333 4.381216 5.547971 3.235207 1.107544 2.801221 6.798049 5.850211 8.014859 7.224357 8.204938 3.396726 1.793744 1.791793 0.000000 5.910017 2.131263 3.601162 4.938520 3.203334 2.838576 1.107315 5.922560 5.655580 7.248812 7.031476 7.736060 4.085440 3.264292 3.815537 2.678622 0.000000 4.127130 2.091214 2.333859 3.655218 2.520523 3.419975 1.100733 4.370535 4.702569 5.742465 5.999922 6.444741 3.615541 3.774197 4.205859 3.797105 1.804283 0.000000 5.302224 2.127271 3.605995 4.997768 3.208943 2.774847 1.107185 5.746011 5.995854 7.147681 7.350980 7.857140 4.081938 2.627758 3.780351 3.139776 1.798714 1.801688 0.000000 5.114610 3.961184 2.721111 2.176345 2.790091 4.742637 4.925919 3.424295 1.096648 3.915177 2.176079 3.440485 2.504482 5.676293 4.376439 5.186583 5.305481 4.698243 5.859761 0.000000 2.988785 6.937087 4.625281 3.465098 5.720022 8.158574 7.267936 2.168903 3.913478 1.094276 3.439193 2.184138 5.926713 8.638982 8.069923 8.947270 8.041949 6.430560 7.816056 5.009324 0.000000 5.869852 6.362130 4.658371 3.466520 5.071359 7.159685 7.256298 3.905934 2.171431 3.438380 1.095846 2.179704 4.703015 8.026513 6.679062 7.662399 7.693861 6.839315 8.150395 2.500601 4.349835 0.000000 5.086913 7.546660 5.369876 3.967637 6.196470 8.581029 8.195582 3.432268 3.443720 2.176714 2.186653 1.094774 6.064761 9.273859 8.242808 9.254388 8.814730 7.522703 8.948354 4.350548 2.512881 2.523454 0.000000 0.8474698 0.4301292 0.2953976 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4095 LenP2D= 14127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 7.97D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -471.580799989227 -471.611593590740 -0.030793601513 -471.722610164271 -0.111016573531 -471.199819188429 0.522790975843 -471.717014822004 -0.517195633575 -471.781642973595 -0.064628151591 -471.781882259318 -0.000239285723 -471.781989335598 -0.000107076280 -471.782006865512 -0.000017529914 -471.782010162167 -0.000003296655 -471.782010249189 -0.000000087022 -471.782010269080 -0.000000019891 -471.782010270380 -0.000000001300 -471.782010270563 -0.000000000183 -471.782010270571 -0.000000000008 -471.782010270578 -0.000000000007 -471.782010271 16 4.611433505825e+02 -2.344497589422e+03 7.851697032749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 402653184 MDV= 349562570 LenX= 349562570 LenY= 349541680 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.12379467e+00 -7.05624766e-01 -8.40396596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011500374 0.020508469 0.000156036 -0.006621936 -0.006764279 0.011041748 0.010644558 0.006829499 0.015708849 0.025134176 -0.001283569 0.010417477 0.017734355 -0.007573421 -0.023279079 -0.005413323 0.001728827 -0.006221219 -0.001935172 -0.000010402 0.008300822 -0.016952273 0.000309097 -0.003478900 -0.011681059 -0.016085853 -0.000814664 -0.009223827 0.008700571 -0.002910260 -0.003426045 -0.010709924 0.001022367 -0.011958940 -0.001751343 -0.003120619 0.000345481 -0.001510690 -0.002610504 0.005038378 0.007202602 -0.007481075 -0.003533912 -0.002695334 -0.003904492 0.003914203 -0.002082001 0.003807065 0.004838951 -0.002816832 -0.003408759 -0.005471415 -0.000250828 0.003283265 0.000601042 0.009149546 0.003960641 0.005941279 -0.001336659 0.002317805 -0.000703872 0.005650414 -0.001058042 -0.002801107 -0.005964348 -0.000067826 -0.005969915 0.000756458 -0.001660636 0.025134176 0.008228567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.797125135204 -471.797184136786 -0.000059001582 -471.797183050389 0.000001086396 -471.797184395044 -0.000001344654 -471.797184393889 0.000000001155 -471.797184411201 -0.000000017312 -471.797184411262 -0.000000000060 -471.797184411285 -0.000000000023 -471.797184411292 -0.000000000007 -471.797184411 9 4.605509156205e+02 -2.324240602746e+03 7.754100780702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 402653184 MDV= 349562570 LenX= 349562570 LenY= 349541680 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= 10296 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 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 -14.042412 -13.981442 -9.974860 -9.945132 -9.945003 -9.944678 -9.925413 -9.907916 -9.904939 -9.904244 -9.902353 -0.896343 -0.835764 -0.773869 -0.730911 -0.681582 -0.668245 -0.659333 -0.631184 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1.276513 1.370225 1.445697 1.480353 7.657699 22.292773 22.452954 22.512009 22.538632 22.570596 22.573063 22.651608 22.670066 22.776785 31.464420 31.566315 22.047494 22.045623 15.957167 15.956679 15.957930 15.955897 15.957495 15.955135 15.955946 15.955156 15.956210 1.880621 1.871921 1.454995 0.913450 1.633087 1.483867 1.468902 1.635261 1.558013 1.495863 1.445431 1.226867 1.299162 1.202434 1.097830 1.359156 1.435620 1.284129 1.203705 1.034809 1.144687 1.144721 1.066685 1.359625 1.253177 1.271027 0.863025 1.287449 0.822699 1.089220 1.732765 1.554521 1.615306 1.395380 1.404716 1.677005 0.486274 0.405302 0.380247 1.054061 1.227823 1.334343 1.660406 1.337349 1.213860 1.192097 1.133887 1.076963 1.053691 1.090690 1.114987 1.437200 1.376435 1.243119 1.343856 1.307664 1.157983 1.398366 1.509284 1.318433 1.352899 1.397684 1.372628 1.143487 1.256934 2.129046 2.284853 1.406093 1.782011 1.437849 1.869693 1.631105 1.956250 1.596574 1.417982 2.106707 1.702024 1.749079 1.846483 1.763671 2.041968 2.045655 1.250553 2.057675 1.967873 2.241363 2.683266 2.111732 2.198687 3.013558 2.030535 2.307685 1.950994 2.440418 2.589319 2.031234 2.354533 2.479950 2.861160 2.897110 2.990238 2.987277 2.942920 2.865342 2.807905 2.717266 2.566303 2.642351 2.828062 2.655918 2.761409 2.619914 2.578730 2.594308 2.660008 2.734233 2.672470 3.788855 3.225360 3.768600 3.423460 57.404784 57.395214 57.392424 57.404761 57.397154 57.404971 57.391285 57.388434 57.379642 80.073331 80.068864 4.605509156205D+02 PT3239.900S 2017-07-17T15:16:44.000+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 Br N N C C C C C C C C C H H H H H H H H H H H 0.000463 -0.077361 -0.112490 0.436938 -0.162078 -0.615790 -0.628357 -0.411442 -0.375530 -0.191400 -0.217802 -0.253293 0.209395 0.237172 0.236277 0.228738 0.211449 0.267321 0.244391 0.258752 0.246988 0.232778 0.234882 0.00000 -9.94468 -9.92541 -9.90792 -9.90494 -9.90424 -9.90235 -0.89634 -0.83576 -0.77387 -0.73091 -0.68158 -0.66825 -0.65933 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22.65161 22.67007 22.77679 31.46442 31.56632 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 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 -14.04241 -13.98144 -9.97486 -9.94513 -9.94500 -9.94468 -9.92541 -9.90792 -9.90494 -9.90424 -9.90235 -0.89634 -0.83576 -0.77387 -0.73091 -0.68158 -0.66825 -0.65933 -0.63118 -0.55870 -0.53387 -0.51113 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.21269 0.78391 1.33826 0.98303 1.33793 0.50628 0.23189 0.54760 0.03278 0.01626 0.02593 1.15914 0.83124 0.82153 0.65580 0.95367 1.11436 1.01845 0.05795 0.30605 0.15969 1.15953 0.83059 0.86204 0.73270 0.92213 1.02369 1.04019 -0.02178 0.28883 0.28734 1.17439 0.81405 0.76617 0.34886 0.85909 0.91652 0.80172 -0.04817 -0.18843 0.17917 1.17443 0.81437 0.77606 0.39050 0.84888 0.82236 0.89587 -0.00656 0.20080 0.22256 1.17426 0.81441 0.73547 0.68838 0.87861 0.92535 0.88341 0.13841 0.19556 0.15625 1.17424 0.81440 0.73269 0.71004 0.96133 0.89499 0.83674 0.20839 0.16567 0.13004 1.17452 0.81388 0.74167 0.74711 0.92623 0.76143 0.83559 0.10481 -0.00027 0.27271 1.17438 0.81409 0.75174 0.52486 0.92592 0.90114 0.78867 0.08764 0.11729 0.26639 1.17440 0.81409 0.75687 0.51162 0.90797 0.93183 0.77222 0.02834 0.06730 0.22268 1.17442 0.81416 0.75528 0.52064 0.91194 0.93031 0.76283 -0.01084 0.11750 0.24454 1.17440 0.81420 0.75345 0.52493 0.93550 0.89559 0.77867 0.14988 -0.01669 0.24485 0.51377 0.26525 0.50985 0.25725 0.51156 0.26393 0.51039 0.25892 0.51042 0.26566 0.50206 0.19733 0.51033 0.26696 0.51490 0.24770 0.51285 0.24253 0.51574 0.25998 0.51523 0.25370 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 Br N N C C C C C C C C C H H H H H H H H H H H -0.016569 -0.077883 -0.125255 0.376624 -0.139259 -0.590114 -0.628533 -0.377689 -0.352116 -0.187336 -0.220778 -0.254775 0.220978 0.232900 0.224501 0.230697 0.223918 0.300612 0.222711 0.237399 0.244613 0.224289 0.231065 0.00000 1.37335716e+00 -1.17772437e+00 -6.96633476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4907 -2.9935 -1.7707 4.9276 -58.9556 -80.8982 -82.7445 -0.1429 -1.7335 2.0493 15.2438 -6.6988 -8.5451 -0.1429 -1.7335 2.0493 45.0656 -100.5200 -11.3770 5.7945 -34.8472 -10.8268 20.6246 -32.0055 -6.3920 2.5860 -2541.9669 -1118.8825 -268.0609 100.1333 48.2447 145.1759 -123.0415 56.2641 -138.5327 -651.5114 -540.1443 -243.6527 -27.6018 24.8966 32.5605 0 -471.7971844 6.24E-9 3.849E-5 11.333423,-4.9803647,-6.3530583,-0.1062076,-1.2888494,1.5235825 C01 [X(C9H11Br1N2)] 1.3733572 -1.1777244 -0.6966335 @ 0.000002309 0.000013706 0.000003073 0.000064233 -0.000020447 0.000038978 -0.000054311 -0.000080830 -0.000127443 0.000148252 0.000099668 0.000097210 -0.000068687 0.000050691 0.000051434 -0.000016874 -0.000007216 -0.000015131 -0.000008342 0.000035957 -0.000033450 -0.000018701 -0.000047001 -0.000008869 -0.000062981 -0.000036589 -0.000029417 0.000011131 0.000011506 -0.000001344 0.000050580 -0.000004550 0.000006685 -0.000024064 0.000033959 0.000007827 -0.000004790 -0.000001170 -0.000008253 -0.000002218 -0.000016318 0.000007065 0.000001151 0.000002023 0.000000607 -0.000004122 -0.000017348 -0.000007565 -0.000018163 -0.000003699 0.000000508 -0.000000923 -0.000019176 0.000009657 0.000002204 -0.000021413 0.000003544 0.000003491 0.000002041 0.000006180 0.000002234 0.000005371 0.000000925 -0.000004887 0.000009847 0.000000596 0.000003479 0.000010985 -0.000002817 216.01369999999991 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000143085 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.01369999999991 0 1 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17357.inp" -scrdir="/scratch/" chk=000143085-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 000143085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 3 2 2 0 0 0 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 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| 0.000198 0.000049 0.053841 0.013770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.661997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.4824536509 143 327 143 43 43 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 23 23 23 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 0 216.01369999999991 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076350 0.000000 3.141475 2.361306 0.000000 2.938898 3.651151 1.403688 0.000000 4.261053 1.378023 1.313257 2.372871 0.000000 6.388390 1.465967 3.697744 4.852003 2.480933 0.000000 5.014054 1.470236 2.844454 4.242000 2.477467 2.512092 0.000000 1.964196 4.776003 2.457566 1.427545 3.587207 6.033037 5.141128 0.000000 4.257565 4.300637 2.490332 1.431226 2.987930 5.270956 5.128560 2.431416 0.000000 2.911058 6.068674 3.756152 2.482302 4.799397 7.260477 6.512823 1.407199 2.819261 0.000000 4.774028 5.699735 3.775918 2.480444 4.366087 6.637315 6.502726 2.810175 1.409166 2.442889 0.000000 4.244495 6.461822 4.275390 2.872903 5.118039 7.525460 7.103422 2.442178 2.447490 1.415239 1.413381 0.000000 4.890077 2.085868 2.136323 2.682667 1.107511 2.598446 3.438119 3.938923 2.865349 4.955270 4.147219 5.043934 0.000000 6.629539 2.132900 4.314844 5.513212 3.191122 1.108352 2.819882 6.549303 6.091756 7.820043 7.438944 8.214852 3.343117 0.000000 6.634271 2.116610 3.881942 4.795086 2.569669 1.103241 3.443464 6.027720 4.980257 7.129413 6.263721 7.235134 2.199281 1.792288 0.000000 7.204340 2.128333 4.381215 5.547971 3.235206 1.107544 2.801220 6.798049 5.850210 8.014859 7.224357 8.204937 3.396725 1.793743 1.791792 0.000000 5.910016 2.131263 3.601162 4.938520 3.203334 2.838576 1.107315 5.922560 5.655580 7.248812 7.031476 7.736059 4.085440 3.264293 3.815537 2.678622 0.000000 4.127129 2.091213 2.333859 3.655219 2.520523 3.419974 1.100733 4.370535 4.702569 5.742465 5.999923 6.444741 3.615540 3.774197 4.205859 3.797105 1.804284 0.000000 5.302223 2.127271 3.605995 4.997768 3.208942 2.774847 1.107185 5.746011 5.995853 7.147681 7.350980 7.857139 4.081938 2.627759 3.780351 3.139776 1.798714 1.801687 0.000000 5.114610 3.961184 2.721112 2.176345 2.790092 4.742637 4.925919 3.424296 1.096648 3.915178 2.176079 3.440485 2.504483 5.676293 4.376439 5.186583 5.305481 4.698243 5.859761 0.000000 2.988785 6.937087 4.625281 3.465098 5.720023 8.158574 7.267937 2.168903 3.913478 1.094276 3.439192 2.184137 5.926714 8.638983 8.069923 8.947270 8.041949 6.430560 7.816055 5.009325 0.000000 5.869852 6.362130 4.658371 3.466520 5.071359 7.159684 7.256298 3.905935 2.171432 3.438381 1.095846 2.179705 4.703015 8.026513 6.679061 7.662398 7.693861 6.839315 8.150395 2.500601 4.349835 0.000000 5.086913 7.546660 5.369876 3.967636 6.196470 8.581029 8.195582 3.432268 3.443720 2.176714 2.186653 1.094775 6.064761 9.273860 8.242808 9.254387 8.814730 7.522703 8.948354 4.350548 2.512880 2.523454 0.000000 C9H11BrN2 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 0 216.01369999999991 AuxInfo=1/0/N:6,7,12,11,10,9,5,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23BrNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4;s4;s8;s9;s10s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8474700 0.4301292 0.2953976 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= 4371 NPrTT= 21798 LenC2= 4095 LenP2D= 14127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 7.97D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -471.609089848401 -471.625538533927 -0.016448685527 -471.742909277605 -0.117370743678 -471.275272251645 0.467637025960 -471.741291066442 -0.466018814798 -471.796548647580 -0.055257581138 -471.797067770023 -0.000519122442 -471.797175397923 -0.000107627900 -471.797189822026 -0.000014424104 -471.797193212256 -0.000003390229 -471.797193323208 -0.000000110952 -471.797193340085 -0.000000016877 -471.797193341513 -0.000000001429 -471.797193341640 -0.000000000127 -471.797193341668 -0.000000000027 -471.797193342 15 4.605510044783e+02 -2.324241000627e+03 7.754103491558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583771. IVT= 81895 IEndB= 81895 NGot= 402653184 MDV= 349562334 LenX= 349562334 LenY= 349541444 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652807 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508838. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 5.97D-15 1.39D-09 XBig12= 4.91D+02 1.76D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.97D-15 1.39D-09 XBig12= 9.72D+01 1.57D+00. 69 vectors produced by pass 2 Test12= 5.97D-15 1.39D-09 XBig12= 7.17D-01 1.67D-01. 69 vectors produced by pass 3 Test12= 5.97D-15 1.39D-09 XBig12= 3.90D-04 1.91D-03. 45 vectors produced by pass 4 Test12= 5.97D-15 1.39D-09 XBig12= 5.10D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 5.97D-15 1.39D-09 XBig12= 6.17D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.39D-09 XBig12= 9.74D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.215 18.430 150.561 -1.212 -0.363 64.240 366.626 32.801 283.205 -2.016 -0.543 97.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.100S 2017-07-17T15:20:08.000+02:00 -14.04240 -13.98144 -9.97485 -9.94513 -9.94500 -9.94468 -9.92542 -9.90791 -9.90494 -9.90424 -9.90235 -0.89634 -0.83576 -0.77387 -0.73091 -0.68158 -0.66824 -0.65933 -0.63118 -0.55870 -0.53387 -0.51113 -0.48173 -0.45960 -0.43015 -0.42959 -0.40918 -0.39919 -0.38708 -0.36990 -0.36732 -0.36598 -0.34672 -0.34188 -0.32065 -0.31203 -0.30092 -0.26255 -0.24985 -0.23579 -0.20972 -0.19762 -0.17552 -0.04753 -0.03597 -0.02923 -0.00027 0.05293 0.05916 0.06599 0.07294 0.08445 0.08975 0.10623 0.11859 0.12242 0.13003 0.14083 0.14233 0.15286 0.16460 0.17316 0.18166 0.18531 0.19090 0.20371 0.22008 0.23267 0.24131 0.25594 0.26362 0.27315 0.27820 0.29418 0.30530 0.31972 0.32234 0.34510 0.34969 0.35925 0.36454 0.37031 0.37656 0.38885 0.39328 0.39623 0.41460 0.42251 0.42770 0.44119 0.44900 0.45278 0.47339 0.48297 0.49760 0.50981 0.52261 0.54917 0.58520 0.60452 0.61916 0.63269 0.63451 0.66227 0.69233 0.69633 0.74800 0.78152 0.80041 0.85226 0.86110 0.91331 0.92112 0.93922 0.97818 0.99991 1.02077 1.02206 1.03968 1.09016 1.09428 1.10117 1.12076 1.13461 1.19864 1.20461 1.23821 1.27653 1.37025 1.44572 1.48037 7.65774 22.29278 22.45297 22.51201 22.53863 22.57059 22.57307 22.65161 22.67007 22.77679 31.46443 31.56632 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 Br N N C C C C C C C C C H H H H H H H H H H H -0.016544 -0.078030 -0.125371 0.376737 -0.138969 -0.590154 -0.628553 -0.377796 -0.352144 -0.187299 -0.220809 -0.254758 0.220978 0.232912 0.224488 0.230703 0.223915 0.300607 0.222729 0.237402 0.244598 0.224300 0.231058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br N N C C C C C C C C C -0.016544 -0.078030 -0.125371 0.376737 0.082009 0.097949 0.118698 -0.377796 -0.114742 0.057298 0.003491 -0.023700 0.00000 -1.68049498e+00 9.03448090e-01 -3.43470993e-01 2.02214500e+02 1.84297136e+01 1.50561178e+02 -1.21165127e+00 -3.63200241e-01 6.42397050e+01 -9.3424 -4.4969 -0.0006 -0.0001 0.0005 7.0404 36.9248 59.7964 74.6718 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 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