Gaussian 09 GINC-KIMIK2025 CBGUSER 000191648 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.97429999999991 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-331.inp" -scrdir="/scratch/" chk=000191648.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 7 8 9 8 18 5 6 10 11 7 12 13 8 14 15 16 17 19 20 21 1.973 1.3974 1.4421 1.2785 1.0114 1.536 1.5342 1.1078 1.11 1.5192 1.1132 1.1095 1.5068 1.1126 1.112 1.1036 1.1031 1.0936 1.0935 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 1 1 1 5 5 16 2 2 3 2 2 2 19 19 20 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 18 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 3 6 6 19 20 21 20 21 21 118.7606 122.0615 111.6041 110.089 110.544 109.1443 109.4466 105.8405 110.7224 109.7242 109.9423 110.7782 110.7108 104.8067 111.169 109.9852 110.6559 108.8523 109.6253 106.4244 110.6806 106.3267 106.3581 112.2331 112.3253 108.5721 128.4492 106.607 124.9434 110.4902 110.4664 102.287 112.0699 110.545 110.5711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 18 18 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 14 14 15 15 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 9 9 9 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 6 19 20 21 2 6 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 0.995 -179.2089 61.9257 -62.6579 179.624 -0.4802 179.7582 171.3115 48.7254 -66.0391 -67.3287 170.0853 55.3207 49.2511 -73.3349 171.9006 -72.6883 166.6778 49.3784 165.4053 44.7714 -72.528 50.0019 -70.632 172.0686 179.385 -62.0007 60.6707 -58.6445 59.9697 -177.3589 57.1838 175.7981 -61.5306 94.5752 -85.6196 -144.1253 35.6799 -28.0878 151.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 3003 NPrTT= 14575 LenC2= 2933 LenP2D= 10345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 4.38D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00183 0.00396 0.00423 0.00691 0.01865 0.03009 0.03682 0.03768 0.03863 0.04508 0.04875 0.04983 0.05196 0.05474 0.05671 0.08030 0.08357 0.09847 0.09995 0.10836 0.11902 0.12174 0.13549 0.14149 0.15880 0.16029 0.16042 0.16185 0.16448 0.17116 0.21165 0.22162 0.23067 0.23724 0.25535 0.26133 0.27388 0.29068 0.30533 0.31045 0.32234 0.32494 0.32580 0.32701 0.32835 0.33260 0.33302 0.33427 0.33839 0.34407 0.34480 0.35532 0.40836 0.45171 0.48751 0.71405 RFO step: Lambda=-5.99680549D-08. 1 2 3 0.00219008 0.00000273 0.00000000 0.00000248 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.85678 2.68381 2.77937 2.45482 1.96000 2.93167 2.91567 2.09465 2.08953 2.88845 2.08537 2.09154 2.86791 2.09383 2.09150 2.08076 2.08172 2.09208 2.09224 2.07688 2.04238 2.03411 1.96410 1.91492 1.90926 1.89473 1.89794 1.88098 1.93014 1.90176 1.91727 1.91376 1.91578 1.88449 1.99093 1.92166 1.93967 1.87090 1.88683 1.84701 1.94301 1.82239 1.81950 1.96478 1.97460 1.92824 2.23123 1.89823 2.15356 1.94183 1.94171 1.83131 1.91634 1.91528 1.91570 -0.01289 3.10898 1.07438 -1.06836 -3.13881 -0.00049 -3.11972 3.12996 1.02525 -1.03592 -1.04169 3.13679 1.07562 1.01829 -1.08642 3.13559 -1.24148 2.93771 0.89696 2.91866 0.81466 -1.22609 0.87666 -1.22733 3.01511 3.12734 -1.11636 1.08510 -1.05830 0.98119 -3.10053 1.00915 3.04864 -1.03309 2.95378 -0.20647 -1.19729 1.92565 0.78670 -2.37354 -0.00001 0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00006 0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00010 -0.00003 0.00008 0.00003 -0.00002 -0.00005 -0.00004 0.00005 -0.00001 0.00007 0.00026 0.00008 -0.00003 -0.00002 -0.00009 -0.00024 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00015 0.00020 0.00007 -0.00004 0.00003 -0.00002 -0.00003 0.00000 0.00023 -0.00006 -0.00072 -0.00071 -0.00071 -0.00001 0.00032 0.00068 0.00067 0.00063 0.00066 0.00064 0.00060 0.00064 0.00062 0.00058 0.00023 0.00001 0.00028 0.00023 0.00002 0.00028 0.00017 -0.00004 0.00022 0.00000 -0.00003 0.00004 -0.00004 -0.00007 0.00000 0.00007 0.00004 0.00011 0.00335 0.00308 0.00361 0.00334 0.00328 0.00301 -0.00003 0.00015 -0.00001 -0.00002 -0.00006 0.00006 -0.00004 -0.00003 0.00002 -0.00004 -0.00003 0.00004 -0.00002 0.00008 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00019 0.00011 0.00015 0.00006 0.00008 -0.00013 -0.00015 -0.00002 0.00006 -0.00016 0.00011 0.00014 -0.00016 0.00001 -0.00003 0.00002 0.00013 -0.00024 0.00020 -0.00011 0.00005 0.00002 0.00005 -0.00003 -0.00006 -0.00002 0.00010 0.00000 -0.00011 -0.00007 0.00014 -0.00002 0.00001 -0.00019 0.00013 0.00156 0.00128 -0.00080 -0.00086 -0.00107 0.00021 0.00053 0.00002 -0.00008 -0.00007 0.00000 -0.00010 -0.00009 0.00006 -0.00004 -0.00003 0.00064 0.00095 0.00099 0.00056 0.00087 0.00091 0.00074 0.00105 0.00109 0.00063 0.00066 0.00056 0.00054 0.00058 0.00048 0.00055 0.00059 0.00049 0.00047 0.00021 0.00031 0.00004 0.00016 -0.00010 -0.00002 0.00017 -0.00002 -0.00002 -0.00006 0.00001 -0.00010 -0.00001 0.00000 -0.00004 -0.00007 0.00004 0.00001 0.00011 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00018 0.00007 0.00016 0.00007 -0.00001 -0.00016 -0.00007 0.00001 0.00003 -0.00021 0.00007 0.00019 -0.00017 0.00009 0.00023 0.00010 0.00010 -0.00026 0.00011 -0.00035 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00015 0.00009 0.00000 0.00010 0.00001 -0.00002 -0.00022 0.00012 0.00179 0.00122 -0.00153 -0.00157 -0.00178 0.00020 0.00085 0.00071 0.00059 0.00056 0.00065 0.00054 0.00051 0.00070 0.00058 0.00056 0.00087 0.00097 0.00127 0.00080 0.00089 0.00120 0.00091 0.00100 0.00131 0.00063 0.00063 0.00060 0.00051 0.00051 0.00048 0.00062 0.00063 0.00060 0.00382 0.00328 0.00392 0.00338 0.00345 0.00291 3.85676 2.68398 2.77935 2.45479 1.95994 2.93169 2.91557 2.09464 2.08953 2.88841 2.08530 2.09158 2.86792 2.09394 2.09153 2.08076 2.08173 2.09210 2.09223 2.07688 2.04256 2.03419 1.96425 1.91498 1.90925 1.89457 1.89788 1.88099 1.93017 1.90155 1.91735 1.91394 1.91561 1.88458 1.99117 1.92177 1.93977 1.87064 1.88695 1.84667 1.94301 1.82239 1.81954 1.96478 1.97457 1.92824 2.23127 1.89808 2.15365 1.94183 1.94181 1.83132 1.91632 1.91505 1.91582 -0.01110 3.11020 1.07285 -1.06994 -3.14059 -0.00029 -3.11887 3.13067 1.02584 -1.03535 -1.04103 3.13732 1.07613 1.01899 -1.08584 3.13615 -1.24061 2.93868 0.89823 2.91945 0.81555 -1.22489 0.87757 -1.22633 3.01641 3.12797 -1.11573 1.08570 -1.05779 0.98170 -3.10005 1.00977 3.04927 -1.03249 2.95760 -0.20318 -1.19337 1.92903 0.79015 -2.37063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000015 0.007390 0.002190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.907103e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 7 8 9 8 18 5 6 10 11 7 12 13 8 14 15 16 17 19 20 21 2.0409 1.4202 1.4708 1.299 1.0372 1.5514 1.5429 1.1084 1.1057 1.5285 1.1035 1.1068 1.5176 1.108 1.1068 1.1011 1.1016 1.1071 1.1072 1.099 -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 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 8 8 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 1 1 1 5 5 16 2 2 3 2 2 2 19 19 20 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 18 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 3 6 6 19 20 21 20 21 21 117.0198 116.546 112.5345 109.7167 109.3928 108.5599 108.7441 107.7723 110.5888 108.963 109.8518 109.6501 109.7662 107.9734 114.0721 110.1032 111.1348 107.1946 108.1076 105.8261 111.326 104.4151 104.2497 112.5738 113.1365 110.4798 127.84 108.7604 123.3896 111.2589 111.2519 104.9263 109.798 109.7372 109.7614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 18 18 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 14 14 15 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 9 9 9 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 6 19 20 21 2 6 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 -0.7385 178.1317 61.5572 -61.2126 -179.8404 -0.0283 -178.7469 179.3338 58.7425 -59.3537 -59.6842 179.7246 61.6284 58.3437 -62.2475 179.6563 -71.1314 168.3184 51.3922 167.2266 46.6765 -70.2497 50.2292 -70.321 172.7529 179.1833 -63.9626 62.1718 -60.636 56.2181 -177.6476 57.8201 174.6742 -59.1914 169.239 -11.8297 -68.5997 110.3316 45.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.97429999999991 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427659 0.000000 6.578175 2.410215 0.000000 4.288242 3.193501 3.273746 0.000000 2.884024 3.172750 4.085622 1.536018 0.000000 5.415315 2.329596 2.472208 1.534157 2.539345 0.000000 1.972956 4.531020 5.143892 2.513707 1.519204 3.875818 0.000000 5.751010 1.397434 1.278462 2.508746 3.132035 1.506835 4.411192 0.000000 6.109143 1.442096 2.898293 4.477394 4.307392 3.700563 5.485655 2.443711 0.000000 4.638859 4.164047 4.162845 1.107783 2.180698 2.166917 2.825648 3.446332 5.511838 0.000000 4.569291 3.598264 3.016926 1.109968 2.188148 2.172448 2.690371 2.677919 4.679666 1.769316 0.000000 3.050860 2.442108 3.683571 2.180088 1.113220 2.700762 2.178796 2.736529 3.358368 3.095589 2.617138 0.000000 3.035017 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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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21169 0.76861 1.23138 1.08891 1.34480 0.44396 0.30685 0.54522 0.03003 0.02472 0.02728 1.13237 0.85931 0.95045 0.87556 1.23439 0.98520 1.21602 0.43542 0.14103 0.42205 1.15966 0.83054 0.87931 0.73006 0.91380 1.11488 0.94504 0.23212 0.33908 0.19469 1.17429 0.81423 0.72645 0.61978 0.85405 0.88741 0.91920 0.07069 0.13925 0.18884 1.17428 0.81424 0.72617 0.60139 0.85822 0.90188 0.90872 0.02950 0.14773 0.14898 1.17424 0.81418 0.72630 0.65945 0.87393 0.90908 0.90392 0.08023 0.16094 0.14770 1.17442 0.81413 0.72575 0.82097 0.85714 0.80262 0.94432 0.14108 0.17217 0.25689 1.17463 0.81398 0.79789 0.25927 0.82815 0.79557 0.85137 0.14220 0.08277 0.10904 1.17431 0.81433 0.75031 0.66486 0.92294 0.78884 0.94743 0.16309 0.12453 0.19249 0.51437 0.26860 0.51063 0.26807 0.50773 0.23945 0.51050 0.26424 0.50646 0.25932 0.50659 0.27451 0.51068 0.21168 0.51106 0.21324 0.50808 0.23952 0.51606 0.25739 0.51582 0.25595 0.51275 0.24014 -2.2017 0.5695 0.0042 2.2741 -72.6157 -62.1198 -65.5307 -13.8215 0.5612 4.0226 -5.8603 4.6356 1.2247 -13.8215 0.5612 4.0226 -170.0591 -23.0746 -1.0555 -41.6948 -7.7044 0.8093 -37.3539 -8.0912 -7.1386 -10.8536 -2641.5442 -609.4340 -198.2088 -215.9673 -8.2094 -126.1719 -4.1931 8.4248 3.2136 -505.0224 -449.8349 -146.4452 9.5938 10.1498 -49.9489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.078508 0.000000 5.696101 2.442955 0.000000 4.379107 3.780794 2.891397 0.000000 2.961531 4.367555 3.293077 1.551375 0.000000 5.531240 2.388847 2.482054 1.542909 2.573325 0.000000 2.040922 5.828259 4.400430 2.531963 1.528499 3.916599 0.000000 5.961769 1.420212 1.299033 2.567870 3.207372 1.517632 4.571539 0.000000 7.942193 1.470778 2.899304 5.021003 5.457897 3.766107 6.862853 2.465377 0.000000 4.680795 4.553912 3.949443 1.108440 2.189906 2.167469 2.773894 3.491145 5.895160 0.000000 4.678065 4.093165 2.639854 1.105733 2.183709 2.167870 2.756966 2.737995 5.154234 1.788714 0.000000 3.120260 4.017688 2.676274 2.176507 1.103528 2.798756 2.165295 2.868234 4.874029 3.093907 2.519639 0.000000 3.096170 4.504608 3.984669 2.190421 1.106796 2.818725 2.169225 3.610711 5.667645 2.536851 3.099562 1.787889 0.000000 6.469820 2.681217 3.106217 2.187107 3.521063 1.108007 4.709610 2.127223 4.046158 2.422640 2.576700 3.847915 3.768558 0.000000 5.583711 2.508364 3.250047 2.199307 2.776122 1.106775 4.211581 2.138282 3.939437 2.588970 3.095842 3.061644 2.568967 1.766779 0.000000 2.548852 6.082954 4.279666 2.842576 2.200192 4.270313 1.101092 4.720536 6.997420 3.197848 2.616393 2.516282 3.104089 4.983638 4.798175 0.000000 2.546706 6.422668 5.208581 2.836600 2.207496 4.276699 1.101601 5.210462 7.585173 2.626174 3.160390 3.106486 2.546661 4.907093 4.497368 1.809614 0.000000 6.382681 2.640926 1.037187 3.926003 4.206421 3.400851 5.277076 1.991869 2.522423 4.985285 3.635848 3.436744 4.851710 3.949326 4.064378 5.093755 6.152136 0.000000 7.541699 2.137658 2.909329 5.228742 5.359383 4.167568 6.713817 2.785501 1.107080 6.199492 5.365872 4.601313 5.562676 4.687142 4.286433 6.842196 7.542660 2.353894 0.000000 8.409721 2.137637 2.912919 5.298906 5.900251 4.145701 7.202968 2.782959 1.107166 6.177409 5.209955 5.312854 6.280697 4.262866 4.564085 7.179790 7.933204 2.367904 1.811562 0.000000 8.783975 2.050314 3.960334 5.819840 6.277438 4.434407 7.738626 3.342323 1.099038 6.601504 6.059961 5.760808 6.345053 4.593602 4.411208 7.958502 8.404357 3.620487 1.804245 1.804584 0.000000 2.7184667 0.2955501 0.2807839 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= 115 115 115 115 115 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3003 NPrTT= 14575 LenC2= 2895 LenP2D= 10156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.25D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -378.472350529100 -378.493834669257 -0.021484140157 -378.636364980107 -0.142530310850 -378.607816020601 0.028548959507 -378.677741732441 -0.069925711840 -378.679518180957 -0.001776448516 -378.679562467301 -0.000044286344 -378.679573821594 -0.000011354293 -378.679574128009 -0.000000306415 -378.679574175934 -0.000000047925 -378.679574177611 -0.000000001677 -378.679574177734 -0.000000000123 -378.679574177740 -0.000000000006 -378.679574177742 -0.000000000002 -378.679574178 14 3.682570097327e+02 -1.746294043087e+03 5.647701901476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23277516. IVT= 59647 IEndB= 59647 NGot= 939524096 MDV= 917216665 LenX= 917216665 LenY= 917202999 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.66200053e-01 2.24066278e-01 1.65570476e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011943782 0.013633719 -0.002013544 0.006592300 0.002627971 -0.011511489 0.000023620 -0.025118793 0.009356609 0.005000023 -0.007119661 0.002553822 -0.003541821 0.008105469 -0.002639238 -0.009635589 -0.016790375 -0.005901349 -0.004323128 -0.012521714 0.004980428 0.003094465 -0.000293381 -0.015834006 0.003603706 0.007836178 -0.007030135 0.000651590 0.000367826 -0.001091197 -0.001398633 0.000809001 -0.001090811 0.003942889 -0.004245139 0.000931288 0.001264722 -0.001687603 0.001681667 0.002113534 0.004724892 0.003233177 0.000676154 0.000974742 0.005578158 -0.000263106 0.001177438 -0.000820598 0.000341106 0.000831116 -0.000842044 -0.007238907 0.015990493 0.006050440 -0.000690595 0.003907963 0.008552864 -0.008640408 0.001699945 0.002653762 -0.003515704 0.005089911 0.003202194 0.025118793 0.006995288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.687974517922 -378.688000385072 -0.000025867150 -378.687998671449 0.000001713623 -378.688000700434 -0.000002028985 -378.688000730790 -0.000000030357 -378.688000736245 -0.000000005455 -378.688000736455 -0.000000000210 -378.688000736476 -0.000000000022 -378.688000736479 -0.000000000003 -378.688000736 9 3.679303509168e+02 -1.722120244810e+03 5.529426116624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23273027. IVT= 59647 IEndB= 59647 NGot= 939524096 MDV= 917216665 LenX= 917216665 LenY= 917202999 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= 6670 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 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 -18.804837 -13.988859 -10.001420 -9.962419 -9.944032 -9.912081 -9.901168 -9.897943 -0.980836 -0.823910 -0.749057 -0.718930 -0.679798 -0.646090 -0.580506 -0.535588 -0.503466 -0.490194 -0.431965 -0.430048 -0.418176 -0.402697 -0.385607 -0.370363 -0.349533 -0.337157 -0.317428 -0.310983 -0.307277 -0.291788 -0.285518 -0.237370 -0.230174 -0.229667 -0.223070 -0.045341 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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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21291 0.76728 1.12946 1.16843 1.35509 0.36984 0.40048 0.56785 0.03036 0.02480 0.03063 1.13241 0.85928 0.95161 0.89391 1.09847 1.13882 1.17314 0.28961 0.32663 0.39230 1.15979 0.83039 0.88508 0.77902 1.01444 0.95999 0.95548 0.34350 0.28169 0.15777 1.17430 0.81426 0.72504 0.62823 0.84757 0.88177 0.92629 0.06649 0.14538 0.14175 1.17429 0.81425 0.72740 0.60820 0.84679 0.89782 0.92075 0.02857 0.15174 0.15177 1.17425 0.81418 0.72684 0.64870 0.88561 0.89532 0.90134 0.10445 0.14263 0.16256 1.17450 0.81413 0.73053 0.81629 0.79133 0.82081 0.95870 0.12851 0.17746 0.27206 1.17469 0.81405 0.79895 0.27789 0.77167 0.80275 0.87534 0.12976 0.13028 0.06853 1.17435 0.81434 0.74703 0.67831 0.86512 0.84465 0.92678 0.15846 0.13379 0.20254 0.51382 0.28995 0.50957 0.26680 0.50967 0.22539 0.51218 0.27443 0.50814 0.24793 0.50773 0.25851 0.51087 0.20598 0.51162 0.21764 0.50144 0.24949 0.51057 0.26219 0.51053 0.26290 0.51195 0.23807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N C C C C C C H H H H H H H H H H H H -0.057147 -0.256182 -0.367147 -0.351082 -0.321577 -0.455883 -0.684315 0.156105 -0.545380 0.196232 0.223625 0.264933 0.213384 0.243923 0.233761 0.283157 0.270745 0.249067 0.227242 0.226568 0.249971 0.00000 -1.73822602e+00 -4.54223932e-03 -2.54927764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4181 -0.0115 -0.6480 4.4654 -72.0977 -58.6586 -67.3671 -10.2305 -5.4303 2.0755 -6.0566 7.3825 -1.3260 -10.2305 -5.4303 2.0755 -256.7376 -4.9209 -27.9427 -57.6082 8.9375 -12.0632 -51.2317 -3.1876 -7.6547 -5.7899 -3487.4759 -422.6624 -288.6698 95.2852 -263.3782 142.7998 -14.0119 -208.1703 -16.1296 -545.5389 -605.6826 -115.8125 -4.4605 -61.0864 46.5960 0 -378.6880007 5.662E-9 2.504E-5 -4.5029167,5.4887289,-0.9858122,-7.6061436,-4.0373321,1.5430581 C01 [X(C6H12Br1N1O1)] -1.738226 -0.0045422 -0.2549278 @ -0.000004342 0.000006628 -0.000002751 -0.000061808 -0.000012242 -0.000006342 -0.000003355 0.000009866 0.000009862 -0.000009632 -0.000006701 0.000011299 -0.000004948 0.000005870 0.000032570 0.000115104 0.000024640 0.000041324 0.000008647 0.000024374 -0.000009835 0.000066258 0.000027404 0.000011389 -0.000038023 -0.000040457 0.000005409 -0.000001945 0.000018867 -0.000006921 -0.000009070 0.000004251 -0.000008924 -0.000010504 -0.000015723 -0.000012329 0.000019377 0.000003668 -0.000015796 -0.000044758 -0.000022560 -0.000019707 -0.000032457 -0.000024053 -0.000019597 0.000000481 0.000005241 -0.000005579 0.000001420 0.000010657 -0.000012838 -0.000001789 -0.000038228 0.000004082 -0.000008449 0.000006782 -0.000003806 0.000007567 -0.000002442 0.000009766 0.000012225 0.000014157 -0.000001276 181.97429999999991 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191648 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.97429999999991 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1294.inp" -scrdir="/scratch/" chk=000191648-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 000191648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 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 (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| 0.000180 0.000067 0.038645 0.013714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.115925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.5592663127 115 259 115 35 35 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 21 21 21 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 0 181.97429999999991 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.078508 0.000000 5.696101 2.442955 0.000000 4.379107 3.780795 2.891398 0.000000 2.961532 4.367556 3.293077 1.551375 0.000000 5.531241 2.388847 2.482054 1.542909 2.573325 0.000000 2.040923 5.828259 4.400430 2.531962 1.528499 3.916599 0.000000 5.961770 1.420213 1.299033 2.567870 3.207372 1.517632 4.571539 0.000000 7.942194 1.470779 2.899304 5.021003 5.457898 3.766108 6.862854 2.465378 0.000000 4.680796 4.553913 3.949444 1.108440 2.189906 2.167469 2.773894 3.491145 5.895161 0.000000 4.678065 4.093166 2.639855 1.105733 2.183708 2.167870 2.756966 2.737995 5.154234 1.788715 0.000000 3.120260 4.017688 2.676274 2.176507 1.103528 2.798756 2.165296 2.868234 4.874029 3.093907 2.519639 0.000000 3.096170 4.504608 3.984670 2.190421 1.106796 2.818725 2.169225 3.610711 5.667645 2.536851 3.099562 1.787889 0.000000 6.469821 2.681217 3.106217 2.187107 3.521063 1.108007 4.709610 2.127223 4.046159 2.422641 2.576701 3.847915 3.768558 0.000000 5.583712 2.508365 3.250047 2.199307 2.776122 1.106775 4.211580 2.138283 3.939438 2.588970 3.095841 3.061644 2.568967 1.766778 0.000000 2.548852 6.082955 4.279667 2.842577 2.200192 4.270313 1.101092 4.720536 6.997420 3.197848 2.616393 2.516283 3.104089 4.983639 4.798175 0.000000 2.546706 6.422669 5.208581 2.836600 2.207497 4.276700 1.101601 5.210462 7.585174 2.626174 3.160390 3.106486 2.546661 4.907094 4.497368 1.809614 0.000000 6.382681 2.640926 1.037186 3.926004 4.206421 3.400851 5.277075 1.991869 2.522423 4.985286 3.635848 3.436745 4.851710 3.949326 4.064378 5.093755 6.152136 0.000000 7.541700 2.137658 2.909329 5.228742 5.359383 4.167568 6.713817 2.785501 1.107080 6.199492 5.365872 4.601312 5.562677 4.687142 4.286434 6.842196 7.542661 2.353894 0.000000 8.409721 2.137636 2.912919 5.298906 5.900250 4.145700 7.202967 2.782959 1.107166 6.177409 5.209954 5.312853 6.280697 4.262866 4.564085 7.179790 7.933204 2.367904 1.811562 0.000000 8.783976 2.050314 3.960333 5.819840 6.277438 4.434407 7.738626 3.342324 1.099038 6.601505 6.059962 5.760808 6.345054 4.593602 4.411208 7.958503 8.404358 3.620487 1.804245 1.804584 0.000000 C6H12BrNO 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 0 181.97429999999991 AuxInfo=1/0/N:9,4,5,6,7,8,1,3,2/CRV:6.3,8.2/rA:21BrON2CCCCC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7184661 0.2955501 0.2807838 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= 3003 NPrTT= 14575 LenC2= 2895 LenP2D= 10156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.25D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -378.485842355033 -378.486857962943 -0.001015607911 -378.635645123206 -0.148787160262 -378.597626603709 0.038018519497 -378.683988455282 -0.086361851574 -378.687906838654 -0.003918383372 -378.687992334569 -0.000085495915 -378.688005346335 -0.000013011767 -378.688005970648 -0.000000624312 -378.688006031525 -0.000000060877 -378.688006034122 -0.000000002597 -378.688006034333 -0.000000000211 -378.688006034360 -0.000000000027 -378.688006034362 -0.000000000003 -378.688006034 14 3.679303825111e+02 -1.722120173341e+03 5.529425184829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=23273219. IVT= 59839 IEndB= 59839 NGot= 939524096 MDV= 917216473 LenX= 917216473 LenY= 917202807 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23267990. 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.24D-15 1.52D-09 XBig12= 1.11D+02 4.86D+00. AX will form 66 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.24D-15 1.52D-09 XBig12= 2.31D+01 1.69D+00. 63 vectors produced by pass 2 Test12= 4.24D-15 1.52D-09 XBig12= 7.38D-02 3.32D-02. 63 vectors produced by pass 3 Test12= 4.24D-15 1.52D-09 XBig12= 1.74D-05 6.33D-04. 29 vectors produced by pass 4 Test12= 4.24D-15 1.52D-09 XBig12= 9.33D-10 4.70D-06. 3 vectors produced by pass 5 Test12= 4.24D-15 1.52D-09 XBig12= 4.11D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.876 6.276 83.740 -1.428 -0.152 71.242 156.950 23.043 137.889 -8.805 -6.608 134.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT540S 2017-10-20T00:10:04.000+02:00 -18.80483 -13.98887 -10.00143 -9.96242 -9.94403 -9.91208 -9.90116 -9.89794 -0.98083 -0.82392 -0.74906 -0.71893 -0.67980 -0.64609 -0.58051 -0.53559 -0.50347 -0.49020 -0.43196 -0.43005 -0.41817 -0.40270 -0.38560 -0.37036 -0.34953 -0.33716 -0.31743 -0.31099 -0.30728 -0.29179 -0.28552 -0.23738 -0.23017 -0.22966 -0.22308 -0.04534 -0.02789 0.03526 0.04566 0.04915 0.05387 0.06781 0.09103 0.09738 0.12443 0.14075 0.14313 0.15031 0.15364 0.16636 0.16747 0.16962 0.17934 0.18828 0.19307 0.20797 0.21154 0.22813 0.24152 0.26216 0.27860 0.28838 0.29490 0.30976 0.31533 0.32663 0.34895 0.36865 0.38849 0.40157 0.41065 0.41951 0.42985 0.44080 0.45804 0.47422 0.47658 0.48790 0.51154 0.54254 0.59031 0.61319 0.67941 0.75629 0.78403 0.81408 0.82451 0.88299 0.89674 0.94265 0.96519 0.97335 1.02019 1.03743 1.04681 1.06679 1.07401 1.10126 1.12533 1.14382 1.19154 1.23921 1.32583 1.38467 1.46698 1.69391 6.45085 22.40140 22.49490 22.50394 22.58595 22.64949 22.66862 31.51122 41.51636 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 Br O N C C C C C C H H H H H H H H H H H H -0.057171 -0.256111 -0.367138 -0.350796 -0.321745 -0.455877 -0.684301 0.155921 -0.545384 0.196197 0.223560 0.264977 0.213400 0.243915 0.233765 0.283145 0.270756 0.249096 0.227247 0.226569 0.249977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O N C C C C C C -0.057171 -0.256111 -0.118043 0.068961 0.156633 0.021802 -0.130400 0.155921 0.158409 0.00000 1.75062284e+00 1.46650945e-01 2.55421841e-02 1.15876338e+02 6.27626364e+00 8.37399383e+01 -1.42756313e+00 -1.52118133e-01 7.12419939e+01 -9.3660 -0.0004 0.0004 0.0007 3.5574 6.3312 29.2610 46.6986 66.4340 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 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 29.2376 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