Gaussian 09 GINC-KIMIK2021 CBGUSER 000144101 EM64L-G09RevD.01 19-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 256.9262674 0 1 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30729.inp" -scrdir="/scratch/" chk=000144101.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 31 19 19 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 8 5 6 7 8 8 8 9 10 11 13 14 12 15 16 17 18 19 20 21 22 1.9035 1.6201 1.6201 1.5023 1.7525 1.3507 1.3507 1.4165 1.4165 1.5138 1.092 1.0943 1.5138 1.0944 1.0944 1.0936 1.0949 1.0951 1.0935 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 5 6 6 7 2 2 1 1 1 2 2 3 5 5 5 11 11 13 6 6 6 12 12 15 9 9 9 17 17 18 10 10 10 20 20 21 2 2 2 2 2 2 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 9 10 2 3 4 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 101.7063 114.1042 105.3208 114.1494 105.3421 114.8886 119.6774 119.632 118.4808 112.7157 112.7151 102.0646 102.0521 107.5689 109.0087 110.4829 109.1654 108.8765 110.4011 108.9011 109.0113 109.3272 109.2079 110.2489 110.2148 108.8113 110.9552 110.6084 110.6035 108.833 108.8345 106.8926 110.9371 110.6215 110.6015 108.847 108.8395 106.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 5 5 6 6 6 7 7 7 2 2 2 2 2 2 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 1 3 4 1 3 4 1 3 4 11 13 14 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 169.6828 -66.921 59.9932 70.3278 -53.0377 -179.999 49.1429 173.5595 -75.2629 -57.9133 66.5033 177.6809 175.5772 -60.0063 51.1714 179.9981 -60.4002 59.3301 -179.9961 -59.414 59.5358 -179.7715 -58.8863 59.3448 59.6355 -179.4793 -61.2481 -59.8645 61.0206 179.2518 -179.9642 -59.0648 59.1591 60.0213 -179.0793 -60.8553 -60.117 60.7824 179.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 22211 LenC2= 4304 LenP2D= 14080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.24D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00350 0.00581 0.00595 0.01157 0.01678 0.02636 0.05409 0.05612 0.05683 0.05705 0.05724 0.05766 0.05846 0.05849 0.08339 0.08804 0.10294 0.10430 0.11220 0.11346 0.12568 0.13295 0.13506 0.13851 0.15209 0.15995 0.16002 0.16018 0.16039 0.16049 0.16400 0.18354 0.21208 0.21880 0.22020 0.24173 0.24986 0.25216 0.25556 0.29911 0.30988 0.31868 0.34235 0.34239 0.34249 0.34277 0.34309 0.34318 0.34407 0.34416 0.34508 0.37426 0.39392 0.42996 0.45504 0.46930 0.53826 0.54778 0.74006 RFO step: Lambda=-1.24675673D-07. 1 2 3 0.00264471 0.00000529 0.00000000 0.00000182 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.75603 3.26548 3.22818 3.00665 3.68034 2.66563 2.69054 2.83987 2.83634 2.88087 2.08950 2.08905 2.87980 2.08972 2.08993 2.08973 2.08441 2.08438 2.08953 2.08381 2.08404 1.79279 2.01891 1.81115 2.07739 1.70881 2.00966 2.06982 2.07848 2.00936 1.91423 1.90168 1.91088 1.85905 1.86241 1.85070 1.88692 1.90149 1.95201 1.96300 1.90697 1.84685 1.88906 1.89779 1.95541 1.95795 1.91366 1.91316 1.93553 1.93222 1.89405 1.89259 1.89532 1.91378 1.93196 1.93167 1.89498 1.89464 1.89601 -2.80463 -0.51248 1.70586 1.45533 -0.80115 -2.97563 0.97333 3.13908 -1.13655 -0.86349 1.30225 -2.97338 -3.08573 -0.91998 1.08757 2.85813 -1.32914 0.74145 3.01022 -1.17404 0.90371 3.10888 -1.08331 1.02177 1.05592 -3.13628 -1.03119 -1.09770 0.99329 3.09837 3.12795 -1.06495 1.03825 1.07291 -3.11998 -1.01678 -1.08831 1.00198 3.10518 -0.00002 0.00003 0.00000 0.00014 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00032 -0.00016 -0.00002 -0.00111 0.00024 0.00015 0.00026 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00025 0.00009 0.00046 0.00030 0.00036 -0.00087 -0.00042 -0.00003 0.00025 -0.00017 -0.00014 -0.00002 0.00012 -0.00005 -0.00006 0.00004 -0.00005 0.00005 0.00000 0.00002 0.00008 -0.00009 0.00006 0.00001 0.00002 -0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00010 0.00010 0.00005 -0.00002 -0.00005 0.00001 -0.00061 -0.00036 -0.00106 0.00185 0.00172 0.00237 0.00133 0.00127 0.00126 0.00139 0.00133 0.00132 0.00123 0.00117 0.00116 -0.00010 -0.00006 -0.00004 -0.00211 -0.00210 -0.00221 0.00032 0.00030 0.00031 0.00029 0.00027 0.00027 0.00022 0.00021 0.00021 -0.00030 -0.00032 -0.00020 -0.00024 -0.00026 -0.00014 -0.00017 -0.00019 -0.00007 -0.00019 0.00006 0.00005 0.00015 0.00008 -0.00006 -0.00003 0.00005 0.00010 0.00004 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00007 0.00013 -0.00003 -0.00004 0.00009 -0.00008 -0.00001 0.00015 0.00003 0.00009 0.00003 -0.00014 0.00003 -0.00005 -0.00004 -0.00017 -0.00006 0.00006 0.00006 0.00012 -0.00001 -0.00008 0.00007 -0.00004 -0.00002 0.00008 -0.00001 0.00001 0.00006 -0.00002 -0.00001 -0.00004 0.00009 -0.00004 -0.00008 0.00004 0.00000 0.00000 -0.00132 -0.00134 -0.00138 0.00138 0.00130 0.00136 -0.00009 -0.00005 -0.00016 -0.00003 0.00000 -0.00011 0.00000 0.00004 -0.00007 -0.00008 -0.00012 -0.00010 -0.00161 -0.00170 -0.00161 -0.00009 -0.00010 -0.00010 0.00011 0.00009 0.00009 -0.00015 -0.00016 -0.00016 -0.00032 -0.00025 -0.00032 -0.00019 -0.00012 -0.00020 -0.00025 -0.00018 -0.00026 0.00006 0.00038 -0.00011 0.00013 -0.00103 0.00018 0.00013 0.00031 0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00032 0.00022 0.00043 0.00026 0.00045 -0.00095 -0.00043 0.00012 0.00029 -0.00008 -0.00011 -0.00016 0.00014 -0.00010 -0.00010 -0.00013 -0.00010 0.00011 0.00006 0.00014 0.00007 -0.00017 0.00013 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00005 0.00002 -0.00193 -0.00169 -0.00244 0.00323 0.00302 0.00374 0.00124 0.00122 0.00110 0.00136 0.00134 0.00122 0.00123 0.00121 0.00109 -0.00019 -0.00018 -0.00014 -0.00372 -0.00381 -0.00382 0.00023 0.00020 0.00020 0.00039 0.00036 0.00036 0.00008 0.00004 0.00005 -0.00062 -0.00057 -0.00053 -0.00043 -0.00038 -0.00034 -0.00042 -0.00037 -0.00033 3.75609 3.26586 3.22807 3.00678 3.67931 2.66581 2.69067 2.84018 2.83638 2.88088 2.08947 2.08905 2.87979 2.08969 2.08994 2.08973 2.08441 2.08438 2.08954 2.08380 2.08404 1.79247 2.01913 1.81158 2.07765 1.70926 2.00871 2.06939 2.07860 2.00965 1.91415 1.90157 1.91072 1.85919 1.86231 1.85060 1.88679 1.90139 1.95212 1.96306 1.90711 1.84692 1.88889 1.89792 1.95538 1.95795 1.91368 1.91318 1.93552 1.93228 1.89402 1.89258 1.89531 1.91376 1.93201 1.93164 1.89500 1.89459 1.89602 -2.80656 -0.51417 1.70343 1.45857 -0.79813 -2.97189 0.97458 3.14030 -1.13545 -0.86214 1.30359 -2.97216 -3.08450 -0.91878 1.08866 2.85794 -1.32932 0.74131 3.00650 -1.17784 0.89989 3.10912 -1.08311 1.02198 1.05631 -3.13592 -1.03083 -1.09762 0.99333 3.09842 3.12733 -1.06551 1.03773 1.07248 -3.12036 -1.01712 -1.08873 1.00162 3.10485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000022 0.007334 0.002645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590108e-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 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 8 5 6 7 8 8 8 9 10 11 13 14 12 15 16 17 18 19 20 21 22 1.9876 1.728 1.7083 1.5911 1.9476 1.4106 1.4238 1.5028 1.5009 1.5245 1.1057 1.1055 1.5239 1.1058 1.1059 1.1058 1.103 1.103 1.1057 1.1027 1.1028 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 5 6 6 7 2 2 1 1 1 2 2 3 5 5 5 11 11 13 6 6 6 12 12 15 9 9 9 17 17 18 10 10 10 20 20 21 2 2 2 2 2 2 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 9 10 2 3 4 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 102.7191 115.675 103.771 119.0256 97.9076 115.1448 118.5918 119.0879 115.1278 109.6772 108.9585 109.4854 106.5155 106.7082 106.0373 108.1124 108.9474 111.842 112.4718 109.2611 105.817 108.2352 108.7355 112.0368 112.1821 109.6449 109.6161 110.8978 110.7083 108.521 108.4375 108.5941 109.6514 110.6929 110.6763 108.5743 108.5549 108.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 7 8 5 5 5 6 6 6 7 7 7 2 2 2 2 2 2 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 10 10 10 1 3 4 1 3 4 1 3 4 11 13 14 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -160.6933 -29.3628 97.7388 83.3845 -45.9027 -170.4911 55.7679 179.8562 -65.1196 -49.4746 74.6137 -170.3621 -176.7995 -52.7113 62.3129 163.7589 -76.1539 42.4821 172.4728 -67.2675 51.7789 178.1259 -62.0692 58.5433 60.4995 -179.6955 -59.0831 -62.8937 56.9112 177.5237 179.2181 -61.0169 59.4876 61.4733 -178.7617 -58.2572 -62.3555 57.4095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.9262674 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142597 0.000000 2.726362 2.425924 0.000000 2.726375 2.425736 2.179467 0.000000 3.370128 1.620095 3.788603 3.033257 0.000000 3.464702 1.620115 2.934077 3.791753 2.512882 0.000000 4.476993 1.502334 2.985882 2.908013 2.621018 2.621703 0.000000 1.903457 1.752511 1.350672 1.350700 2.682608 2.683003 2.746708 0.000000 3.784858 2.627505 4.414665 2.920865 1.416535 3.859596 3.268982 3.169282 0.000000 4.791860 2.626912 4.254735 5.016155 3.120225 1.416524 3.159168 4.035558 4.508132 0.000000 4.687311 3.925892 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-0.33555 -0.44285 -0.14376 -0.88461 -0.24750 0.62085 0.77166 -1.36245 0.10438 1.19909 -0.77865 0.69869 -0.57971 0.19373 -0.22459 -0.07100 0.16563 -0.03246 0.02003 0.15764 -0.13629 0.04394 -0.04724 -0.01260 0.05581 0.10896 -0.07440 -0.02764 -0.01648 -0.01736 -0.09313 -0.02729 -0.14151 0.00217 0.00098 0.00909 0.00033 0.00399 -0.01321 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.21925 0.76830 1.37438 1.38587 0.90949 0.50334 0.51242 0.12267 0.01724 0.01629 0.02213 0.74220 1.22737 0.95272 1.02688 1.05424 0.10145 1.83107 1.83188 1.83493 0.16470 0.16423 0.16371 0.58524 0.60010 0.62376 0.29398 0.29806 0.13511 1.13100 0.86123 1.03097 0.90175 1.32581 1.23016 1.37307 0.42928 0.35160 0.44949 1.13099 0.86125 1.02935 0.90251 1.19980 1.41334 1.31948 0.33154 0.48872 0.41660 1.13219 0.85956 0.91920 0.94621 1.05413 1.15841 1.28395 0.26131 0.40070 0.48727 1.13218 0.85959 0.91946 0.94155 1.04501 1.19634 1.25556 0.26615 0.42147 0.47935 1.13257 0.85910 0.95744 1.00222 1.18380 1.19159 1.00388 0.45859 0.46384 0.31583 1.17448 0.81380 0.77120 0.69100 0.76766 0.87166 0.85511 0.10565 0.13331 0.06857 1.17431 0.81428 0.74784 0.58149 0.70103 0.94874 0.97589 0.01800 0.10660 0.17037 1.17433 0.81427 0.74850 0.57967 0.81755 0.83915 0.96322 0.03057 0.10223 0.13705 1.17419 0.81433 0.72712 0.67306 0.92999 0.88199 0.92370 0.20497 0.13925 0.20237 1.17419 0.81434 0.72792 0.67130 0.88455 0.93627 0.91482 0.14114 0.21736 0.18928 0.52348 0.25605 0.51926 0.23711 0.51991 0.25213 0.51876 0.24489 0.51133 0.27256 0.51198 0.25466 0.51218 0.25644 0.51136 0.27386 0.51180 0.25411 0.51215 0.25691 0.5258 -2.2840 -2.7603 3.6211 -76.2479 -86.4519 -93.3030 0.0581 -1.1050 -2.3141 9.0864 -1.1176 -7.9687 0.0581 -1.1050 -2.3141 -31.3044 -25.9466 17.7197 -1.9712 -24.8726 18.2344 0.5175 -3.6012 16.8189 -2.2553 -1584.5950 -1152.7607 -693.7590 -16.5386 49.2461 -24.2863 72.0230 43.5357 58.0844 -446.9681 -393.4841 -305.8127 21.4025 15.5545 -1.1957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.9262674 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.321305 0.000000 2.797941 2.759614 0.000000 2.795799 2.719670 2.274137 0.000000 3.593840 1.728019 4.129715 3.223365 0.000000 3.362210 1.708280 3.236707 3.996832 2.684052 0.000000 4.744730 1.591050 3.331022 3.358805 2.810677 2.843795 0.000000 1.987607 1.947551 1.410591 1.423775 2.895034 2.761629 2.992938 0.000000 4.705414 2.780284 5.021456 3.572014 1.502796 4.079140 3.215155 3.803181 0.000000 4.804490 2.768388 4.578647 5.365256 3.463481 1.500925 3.379334 4.213568 4.708378 0.000000 5.556794 4.035491 6.373158 4.895960 2.418327 4.986935 4.588603 5.072776 1.524491 5.390934 0.000000 5.253243 4.032744 5.230846 6.382255 4.742536 2.412882 4.751167 5.070696 6.097804 1.523926 6.683402 0.000000 4.500793 3.129072 4.815745 2.970277 2.124657 4.594602 3.563754 3.586505 1.105717 5.466295 2.191113 6.807779 0.000000 5.424716 2.878303 5.206221 3.962684 2.135261 4.264724 2.737165 4.188793 1.105480 4.689581 2.198748 6.177710 1.803091 0.000000 5.140913 3.047713 5.293752 5.674008 3.168649 2.124707 3.704695 4.668793 4.300469 1.105830 4.706863 2.193124 5.197954 4.325786 0.000000 5.473046 2.934075 4.682578 5.559490 3.892761 2.131253 2.983599 4.510377 4.925251 1.105946 5.748350 2.195018 5.680698 4.658764 1.807841 0.000000 6.453028 4.900062 7.143223 5.472647 3.393924 5.999102 5.223894 5.868105 2.163072 6.383175 1.105839 7.722830 2.531465 2.556040 5.696788 6.640427 0.000000 6.023720 4.214729 6.789416 5.606730 2.682727 4.890701 4.713587 5.553660 2.177236 4.987840 1.103022 6.245447 3.107436 2.536515 4.147227 5.342544 1.792891 0.000000 5.182423 4.365135 6.472976 4.944757 2.650039 5.147510 5.219004 5.093689 2.174836 5.689691 1.103008 6.831864 2.537632 3.110613 5.016065 6.222445 1.791940 1.791415 0.000000 6.336652 4.897689 6.257645 7.378823 5.504464 3.389620 5.425900 6.106617 6.763540 2.162948 7.228811 1.105730 7.571131 6.750003 2.540639 2.548535 8.233833 6.647108 7.442388 0.000000 5.255544 4.251980 4.867704 6.371772 5.277147 2.664716 4.869413 5.003503 6.647561 2.173914 7.409960 1.102705 7.243770 6.692981 3.106604 2.531603 8.438846 7.077037 7.563117 1.793145 0.000000 4.898448 4.323191 5.442129 6.460373 4.766520 2.651530 5.333137 5.134304 6.197795 2.173795 6.638164 1.102825 6.868230 6.463972 2.534385 3.107768 7.721572 6.230723 6.610365 1.793025 1.791446 0.000000 0.5558122 0.4573675 0.3568547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4560 NPrTT= 22211 LenC2= 4244 LenP2D= 13699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.71D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -975.185987476535 -974.288971731564 0.897015744971 -975.411972455967 -1.123000724403 -975.556199203285 -0.144226747319 -975.612039310055 -0.055840106770 -975.642245069421 -0.030205759366 -975.642967505957 -0.000722436536 -975.643097292526 -0.000129786570 -975.643109446545 -0.000012154019 -975.643110592721 -0.000001146176 -975.643110961465 -0.000000368744 -975.643111035205 -0.000000073740 -975.643111039821 -0.000000004616 -975.643111040391 -0.000000000570 -975.643111040384 0.000000000007 -975.643111040393 -0.000000000008 -975.643111040 16 9.647506348694e+02 -4.178081105868e+03 1.298613875806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.06853888e-01 -8.98588589e-01 -1.08599672e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 15 9 9 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006209454 0.003529466 -0.029291992 -0.032677086 -0.036175440 -0.010902311 -0.023966675 0.064659758 0.006027805 0.066825769 0.013255103 0.021897962 -0.006823386 -0.038015721 -0.032909210 -0.011574229 0.028575039 -0.038285136 -0.000387704 0.005781700 0.090803609 -0.009081366 0.005543098 -0.024426510 0.034235293 -0.017768749 0.004881871 -0.027600227 -0.022973855 0.007713564 -0.005873318 -0.004527339 -0.002650562 0.000550520 0.006134763 -0.005321224 0.006367323 0.006895137 -0.002413622 0.003265585 0.000873430 0.008652440 0.003057143 -0.008503568 -0.000302698 -0.001442876 -0.000802229 0.008792976 0.006543929 -0.000678320 0.001539553 -0.002123284 -0.004809686 0.003504544 0.000364240 0.001220026 -0.006259328 -0.004044579 -0.004997677 0.002319145 -0.003022784 0.004956615 0.002442167 0.001198256 -0.002171549 -0.005813044 0.090803609 0.021630600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.703460019518 -975.703514344691 -0.000054325174 -975.703511591018 0.000002753673 -975.703515437195 -0.000003846177 -975.703515413275 0.000000023921 -975.703515477022 -0.000000063747 -975.703515481529 -0.000000004507 -975.703515481893 -0.000000000364 -975.703515481927 -0.000000000034 -975.703515481914 0.000000000013 -975.703515482 10 9.629867603346e+02 -4.068205383570e+03 1.245242432155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.517839 -24.323253 -24.322979 -18.812344 -18.808853 -18.768600 -10.131721 -9.973845 -9.969533 -9.903534 -9.903390 -6.489393 -4.705960 -4.705620 -4.704488 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.22101 0.76396 1.37972 1.37664 0.89335 0.53191 0.52858 0.14547 0.01803 0.01959 0.01759 0.74230 1.22723 0.95474 1.02589 1.05627 0.25728 1.82847 1.82934 1.83117 0.16569 0.16523 0.16438 0.54331 0.56105 0.58340 0.30297 0.32910 0.11991 1.13106 0.86122 1.03300 0.91416 1.33668 1.21396 1.34690 0.45714 0.37409 0.44962 1.13106 0.86124 1.03130 0.91617 1.10744 1.40518 1.38448 0.32934 0.49963 0.47676 1.13249 0.85932 0.94201 0.96413 1.07695 1.14152 1.16506 0.33865 0.42310 0.46153 1.13246 0.85933 0.94061 0.96466 1.00701 1.17338 1.21224 0.30834 0.43619 0.48352 1.13276 0.85899 0.96916 1.01625 1.18130 1.18679 0.93101 0.48974 0.49495 0.32823 1.17499 0.81374 0.78067 0.69866 0.67620 0.81842 0.80174 0.09501 0.13781 0.11385 1.17447 0.81425 0.75122 0.61152 0.75308 0.89522 0.91568 0.07606 0.10173 0.13536 1.17448 0.81424 0.75191 0.60775 0.78975 0.82055 0.95095 0.04429 0.10985 0.14832 1.17422 0.81437 0.72776 0.67561 0.92571 0.87598 0.91695 0.20720 0.13827 0.19430 1.17422 0.81437 0.72751 0.68014 0.87113 0.93049 0.91824 0.13018 0.20996 0.19632 0.51477 0.25573 0.51186 0.24493 0.51432 0.25768 0.51276 0.24859 0.50599 0.27943 0.50855 0.26255 0.50805 0.25364 0.50600 0.28114 0.50783 0.25404 0.50792 0.25380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br P F F O O O C C C C C H H H H H H H H H H 0.104161 1.312263 -0.117845 -0.142615 -0.504748 -0.517738 -0.589181 -0.111091 -0.228590 -0.212084 -0.650366 -0.652579 0.229503 0.243205 0.228005 0.238648 0.214579 0.228899 0.238304 0.212854 0.238135 0.238282 0.00000 -2.61100027e-01 -1.41859484e+00 -5.93068755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6637 -3.6057 -1.5074 3.9641 -74.8168 -86.0536 -93.9634 -1.2202 0.1642 -2.4270 10.1278 -1.1090 -9.0188 -1.2202 0.1642 -2.4270 -19.1311 -69.6086 38.4124 3.4370 -42.0675 27.1281 0.4785 -11.7845 23.7242 -1.9975 -1554.9852 -1508.2227 -762.2787 20.7347 7.3780 8.2066 146.4155 1.0454 127.9344 -499.1311 -408.4046 -372.9092 49.7503 2.7824 8.7799 0 -975.7035155 4.517E-9 3.651E-5 7.5297407,-0.8244808,-6.7052599,-0.90722,0.1220673,-1.8044413 C01 [X(C5H10Br1F2O3P1)] -0.2611 -1.4185948 -0.5930688 @ 0.000013385 -0.000005807 0.000019843 -0.000042035 0.000120399 -0.000118603 -0.000006652 0.000004326 0.000005009 -0.000009722 0.000017685 0.000003563 -0.000002619 -0.000008550 -0.000047074 0.000058459 -0.000098755 -0.000070758 0.000012744 0.000006125 0.000137970 0.000003475 -0.000086929 0.000010977 0.000036876 0.000008301 0.000029300 -0.000029568 0.000035580 0.000045870 -0.000000552 -0.000004682 0.000010494 -0.000011444 0.000008304 0.000004891 -0.000019060 -0.000006127 -0.000007863 -0.000009010 0.000004513 -0.000000733 -0.000008001 0.000019169 -0.000018227 0.000002304 -0.000000978 -0.000011339 -0.000004554 -0.000000180 0.000008854 0.000004005 0.000001463 0.000007352 -0.000000314 -0.000007465 0.000013310 0.000001696 0.000001364 -0.000013404 0.000004596 -0.000006099 -0.000009432 0.000005989 -0.000001657 -0.000000001 256.9262674 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000144101 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H10BrF2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.9262674 0 1 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24501.inp" -scrdir="/scratch/" chk=000144101-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 000144101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 31 19 19 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000085 0.129392 0.036451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.422385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.2726749980 149 335 149 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.9262674 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.321305 0.000000 2.797941 2.759615 0.000000 2.795799 2.719670 2.274137 0.000000 3.593840 1.728018 4.129715 3.223365 0.000000 3.362210 1.708281 3.236706 3.996832 2.684052 0.000000 4.744730 1.591050 3.331022 3.358806 2.810676 2.843795 0.000000 1.987607 1.947551 1.410591 1.423775 2.895033 2.761629 2.992938 0.000000 4.705414 2.780284 5.021456 3.572014 1.502795 4.079140 3.215155 3.803180 0.000000 4.804490 2.768389 4.578648 5.365257 3.463481 1.500925 3.379334 4.213567 4.708378 0.000000 5.556794 4.035490 6.373158 4.895960 2.418327 4.986936 4.588603 5.072776 1.524491 5.390933 0.000000 5.253243 4.032744 5.230846 6.382255 4.742537 2.412882 4.751167 5.070695 6.097804 1.523926 6.683402 0.000000 4.500793 3.129071 4.815744 2.970277 2.124657 4.594603 3.563754 3.586505 1.105717 5.466295 2.191113 6.807779 0.000000 5.424716 2.878303 5.206221 3.962684 2.135260 4.264724 2.737164 4.188793 1.105480 4.689581 2.198748 6.177710 1.803091 0.000000 5.140913 3.047713 5.293752 5.674009 3.168649 2.124707 3.704694 4.668792 4.300469 1.105830 4.706862 2.193125 5.197954 4.325786 0.000000 5.473046 2.934075 4.682579 5.559490 3.892761 2.131253 2.983598 4.510376 4.925250 1.105946 5.748349 2.195018 5.680698 4.658764 1.807841 0.000000 6.453028 4.900061 7.143223 5.472648 3.393924 5.999103 5.223894 5.868104 2.163072 6.383174 1.105838 7.722830 2.531465 2.556040 5.696787 6.640426 0.000000 6.023720 4.214728 6.789416 5.606730 2.682727 4.890701 4.713587 5.553660 2.177236 4.987840 1.103022 6.245447 3.107436 2.536515 4.147226 5.342544 1.792890 0.000000 5.182424 4.365135 6.472976 4.944758 2.650039 5.147511 5.219004 5.093689 2.174836 5.689691 1.103009 6.831865 2.537632 3.110613 5.016065 6.222444 1.791940 1.791414 0.000000 6.336652 4.897689 6.257645 7.378824 5.504465 3.389620 5.425900 6.106617 6.763540 2.162948 7.228811 1.105731 7.571132 6.750004 2.540640 2.548535 8.233833 6.647108 7.442389 0.000000 5.255544 4.251980 4.867704 6.371772 5.277147 2.664715 4.869412 5.003503 6.647560 2.173914 7.409960 1.102705 7.243770 6.692981 3.106605 2.531602 8.438845 7.077037 7.563118 1.793145 0.000000 4.898448 4.323190 5.442129 6.460373 4.766520 2.651529 5.333136 5.134303 6.197795 2.173795 6.638164 1.102825 6.868229 6.463972 2.534385 3.107768 7.721571 6.230723 6.610366 1.793025 1.791446 0.000000 C5H10BrF2O3P 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 0 256.9262674 AuxInfo=1/0/N:11,12,9,10,8,1,3,4,7,5,6,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:9.1,12.4/rA:22BrP4FFOOO1CCCCCHHHHHHHHHH/rB:;;;s2;s2;s2;s1s2s3s4;s5;s6;s9;s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5558122 0.4573674 0.3568547 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= 4560 NPrTT= 22211 LenC2= 4244 LenP2D= 13699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.71D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -975.222268814080 -974.067893916330 1.154374897750 -975.137869242797 -1.069975326466 -975.655520147135 -0.517650904339 -975.667049826649 -0.011529679514 -975.698622159597 -0.031572332948 -975.703109037802 -0.004486878204 -975.703392782938 -0.000283745136 -975.703427454547 -0.000034671610 -975.703431452750 -0.000003998203 -975.703432465524 -0.000001012774 -975.703432496632 -0.000000031109 -975.703432504688 -0.000000008055 -975.703432505051 -0.000000000364 -975.703432505069 -0.000000000018 -975.703432505081 -0.000000000011 -975.703432505 16 9.629869953592e+02 -4.068206002070e+03 1.245242899208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140078. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 7.31D-15 1.45D-09 XBig12= 1.56D+02 5.49D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.31D-15 1.45D-09 XBig12= 5.70D+01 1.73D+00. 66 vectors produced by pass 2 Test12= 7.31D-15 1.45D-09 XBig12= 7.01D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 7.31D-15 1.45D-09 XBig12= 4.39D-04 3.50D-03. 43 vectors produced by pass 4 Test12= 7.31D-15 1.45D-09 XBig12= 7.04D-08 2.84D-05. 7 vectors produced by pass 5 Test12= 7.31D-15 1.45D-09 XBig12= 9.97D-12 4.46D-07. 3 vectors produced by pass 6 Test12= 7.31D-15 1.45D-09 XBig12= 2.38D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.288 3.719 110.121 -11.155 -1.784 103.958 173.129 9.968 162.002 -43.925 -7.464 219.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.400S 2017-07-19T05:33:56.000+02:00 -76.51783 -24.32324 -24.32297 -18.81234 -18.80886 -18.76857 -10.13173 -9.97384 -9.96954 -9.90353 -9.90339 -6.48938 -4.70595 -4.70561 -4.70448 -1.18040 -1.12713 -0.98490 -0.94624 -0.89802 -0.78391 -0.71801 -0.69987 -0.65552 -0.59628 -0.57418 -0.54905 -0.51773 -0.49692 -0.48481 -0.47789 -0.43930 -0.43583 -0.40799 -0.39463 -0.39014 -0.38231 -0.37487 -0.37121 -0.35879 -0.35542 -0.34588 -0.33914 -0.33258 -0.31615 -0.30960 -0.28728 -0.28103 -0.27343 -0.26513 -0.25747 -0.25599 -0.10202 -0.05904 -0.03965 -0.00914 0.01305 0.04311 0.04740 0.05285 0.05371 0.06059 0.07335 0.08472 0.10232 0.10826 0.11252 0.12739 0.15718 0.15793 0.16045 0.16334 0.17877 0.17968 0.18289 0.18449 0.24332 0.24890 0.26386 0.26437 0.26864 0.27543 0.27898 0.28965 0.29370 0.31560 0.32038 0.33203 0.35113 0.39737 0.40827 0.42552 0.44234 0.44837 0.47431 0.52150 0.53799 0.55376 0.61210 0.66644 0.68287 0.72770 0.74927 0.76319 0.78767 0.79832 0.80995 0.83233 0.84276 0.86724 0.88556 0.89959 0.93705 0.95290 0.96037 0.99728 1.01752 1.03978 1.05547 1.06128 1.06817 1.08230 1.08955 1.10548 1.11085 1.13667 1.23935 1.24439 1.48390 1.53303 1.66181 1.76951 1.89228 4.65691 4.67139 4.73646 6.05279 6.47257 22.30952 22.46784 22.47044 22.60464 22.60641 41.42467 41.45741 41.50767 52.87625 52.93209 166.57398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br P F F O O O C C C C C H H H H H H H H H H 0.104317 1.313105 -0.117834 -0.142619 -0.504974 -0.517838 -0.589446 -0.111462 -0.228489 -0.212119 -0.650465 -0.652542 0.229480 0.243184 0.227987 0.238639 0.214578 0.228935 0.238324 0.212842 0.238134 0.238263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br P F F O O O C C C C C 0.104317 1.313105 -0.117834 -0.142619 -0.504974 -0.517838 -0.589446 -0.111462 0.244175 0.254506 0.031372 0.036697 0.00000 -1.03446124e+00 6.67652116e-02 -1.16524077e+00 1.08287811e+02 3.71877637e+00 1.10121473e+02 -1.11554780e+01 -1.78392803e+00 1.03958093e+02 -37.9262 -12.2008 -7.5796 -4.7067 -0.0014 0.0007 0.0012 17.1208 21.3220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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