Gaussian 09 GINC-KIMIK2025 CBGUSER 000170077 EM64L-G09RevD.01 7-Sep-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 318.28706099999994 0 1 AuxInfo=1/0/N:10,11,8,9,7,1,2,3,5,6,4/E:(1,2)(3,4)(6,7)(9,10)/rA:19BrBrClPOOCCCCCHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6495.inp" -scrdir="/scratch/" chk=000170077.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 000170077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 35 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 30.9737634 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 3 3 3 1 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 10 11 4 5 6 8 9 8 9 10 11 12 13 14 15 16 17 18 19 1.9368 1.9343 2.0989 1.625 1.625 1.4297 1.4298 1.5458 1.5458 1.5413 1.5338 1.0991 1.0942 1.0931 1.1004 1.0917 1.095 1.0915 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 8 8 8 9 9 10 5 5 5 7 7 12 6 6 6 7 7 14 1 1 1 7 7 16 2 2 2 7 7 18 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 6 8 9 9 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 99.0023 98.9881 97.7827 115.736 115.7315 108.5673 109.661 109.9001 109.6603 109.9061 109.1341 111.5481 109.4438 105.2698 111.6054 112.0237 106.6425 111.5449 107.5447 108.8379 113.6223 110.212 104.7641 109.2514 107.7094 105.2811 115.5194 111.7851 106.7297 109.0428 108.0827 105.5658 115.8185 110.8729 106.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 6 3 5 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 6 6 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 9 9 7 12 13 7 14 15 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 -159.3739 -58.9284 159.3885 58.9308 62.4434 -61.5586 -175.8394 -62.4522 172.3328 59.3621 -53.9328 68.8412 -171.6544 65.8624 -171.3636 -51.8592 -174.1699 -51.3958 68.1086 53.9361 175.6991 -67.0803 -65.8595 55.9035 173.1241 174.1694 -64.0676 53.153 178.4567 56.8715 -65.4254 -62.4187 175.9961 53.6992 58.0225 -63.5627 174.1403 -61.5399 176.3353 54.2731 179.0378 56.913 -65.1492 58.7475 -63.3773 174.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 114 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 19 19 19 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= 3916 NPrTT= 17989 LenC2= 3743 LenP2D= 12482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 3.89D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00523 0.00584 0.00737 0.01463 0.03787 0.04674 0.05163 0.05267 0.05339 0.05555 0.05631 0.05811 0.05969 0.06244 0.07211 0.08878 0.10021 0.11596 0.12129 0.12294 0.12347 0.13849 0.15234 0.15826 0.16127 0.16195 0.16446 0.16847 0.17352 0.18132 0.19893 0.22638 0.25017 0.25447 0.27507 0.28485 0.29815 0.31645 0.33688 0.33867 0.34011 0.34284 0.34598 0.34711 0.34844 0.35385 0.36338 0.38695 0.40488 0.41553 RFO step: Lambda=-6.35173011D-07. 1 2 3 0.00151805 0.00000128 0.00000000 0.00000711 0.00000705 0.00000705 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D41 D42 D43 D44 D45 D46 3.83750 3.83774 4.43770 3.29987 3.32508 2.81978 2.80267 2.98688 2.95100 2.92030 2.91686 2.07788 2.08843 2.08073 2.09156 2.07918 2.07888 2.07932 2.08184 1.77212 1.71533 1.70077 2.07050 2.04048 1.90885 1.87305 1.92916 1.93519 1.84444 1.97320 1.98360 1.81248 1.87154 1.94239 1.94179 1.90594 1.97114 1.81231 1.90551 1.92971 1.91793 1.92483 1.98025 1.81898 1.82723 1.94528 1.94436 1.94122 1.97023 1.82143 1.82185 1.95683 1.94753 1.93803 -0.89450 0.85213 1.95500 0.15950 -0.97701 -3.09024 1.17641 -1.07936 3.11281 1.05986 0.00385 2.04264 -2.11073 2.10439 -2.14000 -0.01019 -2.01982 0.01897 2.14878 0.99957 3.02169 -1.13270 -1.06255 0.95957 3.08837 3.07653 -1.18453 0.94426 3.11011 1.06324 -1.11631 -1.08934 -3.13621 0.96743 0.97834 -1.06853 3.03511 -1.04938 -3.10060 0.99603 -3.11282 1.11914 -1.06742 1.05066 -1.00057 3.09606 -0.00001 0.00000 -0.00003 -0.00030 0.00031 -0.00004 -0.00009 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00006 0.00003 0.00001 0.00002 0.00002 -0.00005 0.00011 -0.00004 0.00015 -0.00008 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00008 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00012 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00019 -0.00009 -0.00127 0.00140 -0.00040 -0.00016 0.00011 -0.00002 -0.00004 -0.00020 0.00000 0.00006 0.00012 0.00003 -0.00003 0.00010 0.00004 0.00001 -0.00004 -0.00024 0.00029 0.00075 -0.00034 0.00036 -0.00023 -0.00034 0.00017 -0.00014 0.00019 0.00004 0.00053 -0.00003 -0.00028 -0.00008 -0.00014 0.00034 0.00028 -0.00001 -0.00036 0.00002 -0.00027 -0.00018 -0.00027 0.00029 0.00002 -0.00001 0.00016 -0.00016 -0.00001 0.00006 -0.00012 0.00013 0.00011 -0.00086 -0.00105 0.00070 0.00073 0.00046 0.00043 0.00036 0.00040 0.00048 0.00065 0.00042 0.00093 0.00050 0.00070 0.00120 0.00077 0.00058 0.00108 0.00065 -0.00090 -0.00057 -0.00114 -0.00095 -0.00062 -0.00118 -0.00119 -0.00086 -0.00143 -0.00095 -0.00050 -0.00071 -0.00055 -0.00010 -0.00031 -0.00049 -0.00003 -0.00025 -0.00158 -0.00137 -0.00152 -0.00176 -0.00154 -0.00170 -0.00198 -0.00177 -0.00192 -0.00005 -0.00017 -0.00035 -0.00041 0.00030 -0.00007 -0.00024 -0.00014 -0.00005 -0.00003 0.00017 -0.00001 -0.00002 -0.00002 0.00014 0.00006 -0.00002 0.00001 0.00001 -0.00024 0.00013 -0.00002 0.00014 -0.00023 -0.00013 -0.00012 0.00032 0.00002 -0.00008 -0.00002 0.00004 -0.00022 -0.00001 0.00001 0.00013 0.00003 0.00026 -0.00031 0.00036 0.00001 0.00002 -0.00037 0.00000 0.00027 0.00000 0.00001 -0.00014 -0.00012 0.00033 -0.00008 0.00001 0.00002 -0.00021 -0.00005 -0.00044 -0.00035 0.00035 0.00059 -0.00044 -0.00032 -0.00025 -0.00039 -0.00035 0.00008 0.00079 0.00054 0.00067 0.00067 0.00042 0.00056 0.00078 0.00052 0.00066 -0.00042 -0.00064 -0.00108 -0.00021 -0.00043 -0.00087 -0.00015 -0.00038 -0.00081 0.00004 -0.00031 -0.00006 -0.00018 -0.00053 -0.00027 -0.00027 -0.00063 -0.00037 0.00138 0.00125 0.00147 0.00141 0.00128 0.00150 0.00145 0.00132 0.00154 -0.00005 0.00002 -0.00044 -0.00169 0.00169 -0.00047 -0.00041 -0.00002 -0.00006 -0.00007 -0.00003 -0.00001 0.00004 0.00010 0.00017 0.00004 0.00007 0.00005 0.00003 -0.00028 -0.00011 0.00028 0.00090 -0.00056 0.00025 -0.00035 -0.00002 0.00019 -0.00023 0.00018 0.00011 0.00029 -0.00005 -0.00028 0.00005 -0.00011 0.00062 -0.00004 0.00034 -0.00036 0.00004 -0.00064 -0.00018 0.00000 0.00029 0.00003 -0.00015 0.00004 0.00017 -0.00009 0.00007 -0.00010 -0.00009 0.00005 -0.00130 -0.00139 0.00106 0.00132 0.00001 0.00010 0.00011 0.00000 0.00012 0.00072 0.00121 0.00146 0.00116 0.00137 0.00163 0.00132 0.00135 0.00161 0.00131 -0.00132 -0.00121 -0.00222 -0.00116 -0.00105 -0.00206 -0.00134 -0.00124 -0.00224 -0.00092 -0.00082 -0.00077 -0.00072 -0.00062 -0.00057 -0.00076 -0.00066 -0.00062 -0.00019 -0.00012 -0.00004 -0.00035 -0.00027 -0.00020 -0.00053 -0.00046 -0.00039 3.83746 3.83776 4.43725 3.29819 3.32678 2.81931 2.80226 2.98686 2.95094 2.92023 2.91683 2.07787 2.08847 2.08082 2.09173 2.07921 2.07895 2.07937 2.08187 1.77184 1.71523 1.70104 2.07141 2.03992 1.90910 1.87269 1.92914 1.93538 1.84421 1.97339 1.98371 1.81277 1.87149 1.94211 1.94184 1.90583 1.97176 1.81227 1.90585 1.92936 1.91797 1.92419 1.98006 1.81898 1.82752 1.94531 1.94421 1.94126 1.97040 1.82134 1.82192 1.95673 1.94744 1.93809 -0.89580 0.85074 1.95606 0.16081 -0.97700 -3.09015 1.17652 -1.07936 3.11294 1.06058 0.00506 2.04410 -2.10957 2.10576 -2.13838 -0.00886 -2.01847 0.02057 2.15009 0.99825 3.02048 -1.13492 -1.06370 0.95852 3.08631 3.07519 -1.18577 0.94202 3.10919 1.06243 -1.11708 -1.09006 -3.13683 0.96686 0.97758 -1.06919 3.03450 -1.04957 -3.10071 0.99598 -3.11317 1.11887 -1.06762 1.05012 -1.00103 3.09567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000055 0.007019 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.211148e-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 1 2 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 10 11 4 5 6 8 9 8 9 10 11 12 13 14 15 16 17 18 19 2.0307 2.0308 2.3483 1.7462 1.7596 1.4922 1.4831 1.5806 1.5616 1.5454 1.5435 1.0996 1.1051 1.1011 1.1068 1.1003 1.1001 1.1003 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-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 3 3 5 4 4 8 8 8 9 9 10 5 5 5 7 7 12 6 6 6 7 7 14 1 1 1 7 7 16 2 2 2 7 7 18 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 6 8 9 9 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 101.5352 98.2814 97.4468 118.631 116.9111 109.3689 107.3177 110.5328 110.8784 105.6785 113.0562 113.6521 103.8472 107.2313 111.2907 111.2562 109.2023 112.9377 103.8379 109.1776 110.5645 109.8892 110.2845 113.4598 104.2199 104.6925 111.4566 111.4036 111.224 112.8859 104.3601 104.3842 112.1183 111.585 111.0411 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 6 3 5 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 6 6 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 9 9 7 12 13 7 14 15 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 -51.251 48.8236 112.0132 9.1384 -55.9788 -177.0579 67.4035 -61.8428 178.3511 60.7253 0.2204 117.0345 -120.936 120.5728 -122.6131 -0.5836 -115.7273 1.0867 123.1163 57.2712 173.1301 -64.8987 -60.8795 54.9795 176.9506 176.2723 -67.8688 54.1024 178.196 60.9193 -63.9596 -62.4147 -179.6914 55.4297 56.0548 -61.222 173.8992 -60.1249 -177.6513 57.0682 -178.3515 64.1222 -61.1584 60.1981 -57.3283 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.28706099999994 AuxInfo=1/0/N:10,11,8,9,7,1,2,3,5,6,4/E:(1,2)(3,4)(6,7)(9,10)/rA:19BrBrClPOOCCCCCHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.949319 0.000000 6.023348 7.141599 0.000000 5.200187 5.652832 2.098926 0.000000 4.782779 4.511169 2.848399 1.624967 0.000000 3.908764 5.292133 2.848114 1.624979 2.448719 0.000000 2.845171 2.833731 4.632416 3.093414 2.461131 2.461101 0.000000 4.251321 3.188235 4.192885 2.588856 1.429703 2.861955 1.545850 0.000000 3.207329 4.244100 4.192782 2.588896 2.861965 1.429818 1.545759 2.510130 0.000000 1.936775 3.135328 4.720665 3.806957 3.000327 3.000211 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0.02347 -0.16135 0.07322 0.06653 0.00203 -0.00928 0.01217 0.00561 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21122 0.76930 1.26870 1.07171 1.33563 0.44496 0.27459 0.51704 0.02520 0.02176 0.02500 1.21194 0.77072 1.23961 1.26571 1.16666 0.42689 0.44211 0.35161 0.02378 0.02480 0.02322 0.74386 1.22399 0.97429 1.01201 1.09150 0.92473 1.79431 1.79880 1.79482 0.22768 0.22799 0.22813 0.81785 0.86842 0.81925 0.82577 0.94210 0.85523 0.74272 1.22654 0.96274 1.01893 1.11199 0.82027 1.82727 1.82621 1.82923 0.16628 0.16786 0.16572 0.52083 0.49073 0.54663 0.12282 0.23096 0.35600 1.13224 0.85950 0.92832 0.92730 1.00924 1.28281 1.19015 0.25271 0.47842 0.42982 1.13224 0.85950 0.92760 0.93167 1.02493 1.17170 1.28476 0.27726 0.39614 0.48332 1.17434 0.81401 0.72863 0.44174 0.85817 0.86483 0.86740 -0.01301 0.00265 0.01230 1.17435 0.81411 0.73986 0.64211 0.72025 0.91474 0.97428 0.06893 0.08800 0.27135 1.17434 0.81413 0.73769 0.64174 0.71954 0.98697 0.90505 0.06480 0.25316 0.09795 1.17436 0.81405 0.71914 0.83402 0.92911 0.78864 0.91398 0.28231 0.13350 0.15063 1.17434 0.81406 0.71577 0.85803 0.85343 0.92739 0.85565 0.13531 0.30546 0.14999 0.51665 0.25192 0.51383 0.20673 0.51275 0.20557 0.51732 0.26394 0.50960 0.17470 0.50910 0.15633 0.50834 0.16678 0.51376 0.19287 -1.8391 -1.8951 2.9243 3.9402 -113.6571 -102.5340 -94.1250 -1.2823 0.0863 0.3626 -10.2184 0.9047 9.3137 -1.2823 0.0863 0.3626 22.0201 -30.0802 34.5351 8.8866 -7.2563 23.3267 -1.9932 -8.6976 15.9561 -8.7323 -3413.0183 -1043.8537 -429.2652 -25.5838 -7.9130 -7.3038 50.5539 -23.6392 37.5311 -727.7605 -606.2814 -247.5519 30.1472 -13.4630 16.6545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.28706099999994 AuxInfo=1/0/N:10,11,8,9,7,1,2,5,6,4;3/E:(1,2)(3,4)(6,7)(8,9);/CRV:10.2;/rA:19BrBrCl0P2OOCCCCCHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.245386 0.000000 5.339370 6.376196 0.000000 5.404868 6.008542 2.348329 0.000000 5.377787 4.722431 3.194364 1.746218 0.000000 4.025241 5.525260 3.130656 1.759559 2.634723 0.000000 3.001766 2.990813 3.999825 3.277431 2.572388 2.538397 0.000000 4.398050 3.357293 3.439004 2.787993 1.492163 2.997101 1.580589 0.000000 3.398800 4.356216 4.137735 2.767295 2.699223 1.483109 1.561601 2.563989 0.000000 2.030719 3.393080 3.740936 3.900177 3.614069 3.044483 1.545355 2.518043 2.558670 0.000000 3.359184 2.030844 5.517647 4.627512 3.615872 3.829085 1.543534 2.567523 2.474643 2.576617 0.000000 5.055803 2.913745 4.419290 3.670974 2.054499 3.958437 2.229219 1.099567 3.291021 3.287595 2.556231 0.000000 4.508699 3.707252 2.873641 3.045627 2.103546 3.442039 2.232972 1.105147 3.322204 2.481573 3.337764 1.797152 0.000000 2.871190 4.693391 4.828218 3.663937 3.795442 2.047714 2.204293 3.528769 1.101074 2.772127 2.777139 4.222698 4.195328 0.000000 4.359500 4.581779 4.806168 2.989380 2.652247 2.122052 2.199914 2.837796 1.106808 3.516230 2.650511 3.289984 3.805114 1.811733 0.000000 2.536152 2.936691 4.168797 4.646273 4.100455 4.053354 2.200589 2.769785 3.526664 1.100253 2.860024 3.301372 2.467642 3.795237 4.370977 0.000000 2.543078 4.413497 2.840817 3.412940 3.565887 2.687360 2.199804 2.795062 2.783659 1.100095 3.531027 3.767249 2.517137 3.051633 3.816841 1.815797 0.000000 2.874124 2.538400 6.144367 5.289799 4.527023 4.168405 2.207300 3.543488 2.761411 2.839935 1.100327 3.648490 4.236515 2.610445 3.033379 3.206403 3.827108 0.000000 4.373886 2.539604 5.979522 4.714787 3.528540 4.102160 2.201657 2.803156 2.728511 3.536175 1.101663 2.520433 3.772608 3.171296 2.432686 3.856783 4.378423 1.815165 0.000000 0.5057628 0.2841300 0.2147376 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3916 NPrTT= 17989 LenC2= 3748 LenP2D= 12470. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 3.86D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1172.98526756341 -1172.92526895634 0.059998607070 -1173.17064304218 -0.245374085839 -1173.18312387711 -0.012480834930 -1173.20396774585 -0.020843868742 -1173.20421850699 -0.000250761145 -1173.20432024306 -0.000101736065 -1173.20432390827 -0.000003665214 -1173.20432456557 -0.000000657297 -1173.20432465252 -0.000000086947 -1173.20432466629 -0.000000013778 -1173.20432466655 -0.000000000254 -1173.20432466658 -0.000000000032 -1173.20432466659 -0.000000000005 -1173.20432467 14 1.152670222608e+03 -4.415411043654e+03 1.263412980225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108784. IVT= 82524 IEndB= 82524 NGot= 939524096 MDV= 884939553 LenX= 884939553 LenY= 884918376 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.23574318e-01 -7.45582231e-01 1.15051740e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 17 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016997534 0.029217476 -0.002144190 -0.027085341 -0.016167532 -0.015326918 0.030156608 0.017188371 -0.029164585 0.072123897 -0.048814756 0.067021841 -0.022571966 -0.030864271 -0.060625425 -0.019550992 0.073088266 0.005656626 -0.011524522 0.008673431 -0.005142675 -0.017918516 -0.010926336 -0.005077607 -0.017230800 -0.001250004 0.018803763 0.022798710 -0.006528278 -0.007425228 0.015155546 -0.004860762 0.020836630 -0.002366593 -0.002449877 0.009960660 -0.003620469 -0.000154437 -0.002672125 -0.002335480 0.005165770 -0.005200473 -0.001425886 -0.008848953 0.006662065 -0.005959931 -0.005571186 0.001455222 0.005827638 -0.000135026 0.001782186 0.000296313 0.007411038 -0.003776441 0.002229318 -0.004172933 0.004376673 0.073088266 0.023166936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.26095239903 -1173.26100527680 -0.000052877776 -1173.26099047098 0.000014805822 -1173.26100892871 -0.000018457731 -1173.26100948478 -0.000000556067 -1173.26100954980 -0.000000065023 -1173.26100955797 -0.000000008167 -1173.26100955892 -0.000000000953 -1173.26100955898 -0.000000000053 -1173.26100955896 0.000000000012 -1173.26100956 10 1.151423221816e+03 -4.371986445894e+03 1.242626370605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108784. IVT= 82524 IEndB= 82524 NGot= 939524096 MDV= 884939553 LenX= 884939553 LenY= 884918376 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= 10440 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 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 -100.692110 -76.483940 -18.827343 -18.821191 -9.993172 -9.991723 -9.980641 -9.979200 -9.968746 -9.170422 -6.993993 -6.983969 -6.983652 -6.453467 -4.671758 -4.670371 -4.664900 -0.995748 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4.556205 4.608210 4.637650 5.884758 5.899856 5.929400 6.194337 6.663385 6.841046 8.607981 22.395163 22.536536 22.554470 22.574186 22.622571 41.410322 41.478647 166.555658 217.469106 137.017181 106.131358 29.117781 29.117830 15.958747 15.958782 15.957726 15.958987 15.957404 21.398646 20.482418 20.496408 20.496778 15.608253 14.673249 14.675344 14.681618 2.438978 2.729077 1.242912 0.699235 1.753443 2.156134 1.520048 1.776223 1.365641 1.928974 1.578169 1.667325 1.178342 1.133145 1.103914 1.325724 1.804205 1.297881 1.322383 1.303373 1.509405 1.379838 1.641077 1.744420 2.100020 2.152201 2.292664 2.112843 1.224621 1.240563 1.584188 0.865658 0.850474 2.596381 1.781798 1.764520 1.493935 2.587042 0.414750 0.900392 0.499416 0.506755 0.910697 0.912988 0.454500 2.028794 1.473784 0.959020 1.468192 1.358755 1.322383 1.301092 1.044987 1.266943 1.442969 1.301583 1.422353 1.354900 1.366165 1.511599 1.558260 1.601197 1.884072 2.004042 1.870078 1.428041 1.665360 2.238538 1.505577 2.444838 2.479948 2.041021 1.714170 1.553661 1.492363 1.622274 1.259777 1.719709 1.555969 1.726671 1.929856 1.830803 1.453884 3.060678 2.790719 2.655315 3.209237 3.162539 2.904731 2.983519 2.896224 2.978905 2.886472 2.995175 3.114488 3.026147 3.159662 3.151023 2.696620 2.732081 2.685172 2.823812 2.746510 2.867863 2.870121 3.315216 4.855098 5.110389 11.444481 11.457423 11.480280 16.516926 16.528475 16.569748 24.743083 3.496958 3.501833 34.712361 57.407692 57.394229 57.397124 57.394676 57.376637 105.849645 105.846315 431.369852 561.644080 1.151423221816D+03 PT4029.100S Thu Sep 7 03:32:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl P O O C C C C C H H H H H H H H 0.034886 0.052951 -0.170718 0.866263 -0.490510 -0.489121 0.248933 -0.407972 -0.395363 -0.739729 -0.789432 0.231435 0.279440 0.281684 0.218736 0.315700 0.334566 0.324876 0.293374 0.00000 -9.99172 -9.98064 -9.97920 -9.96875 -9.17042 -6.99399 -6.98397 -6.98365 -6.45347 -4.67176 -4.67037 -4.66490 -0.99575 -0.95118 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22.62257 41.41032 41.47865 166.55566 217.46911 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 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 -100.69211 -76.48394 -18.82734 -18.82119 -9.99317 -9.99172 -9.98064 -9.97920 -9.96875 -9.17042 -6.99399 -6.98397 -6.98365 -6.45347 -4.67176 -4.67037 -4.66490 -0.99575 -0.95118 -0.81356 -0.76009 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-0.08295 -0.00451 -0.06038 -0.12818 0.11856 0.02073 0.00943 0.02181 0.04685 0.08226 -0.00718 0.29095 0.53879 -0.00130 0.07938 -0.00183 -0.00943 0.16863 -0.92165 -0.62787 -0.34159 -0.25364 -0.60002 0.09527 0.21278 0.17736 0.02472 -0.00560 0.00898 0.00212 -0.00095 0.00353 0.00297 0.02038 0.00420 0.11073 -0.00550 0.02121 -0.00417 -0.00893 -0.00303 0.00284 -0.00612 0.00138 0.00153 -0.00113 -0.00001 -0.00007 -0.00011 -0.00008 -0.00033 0.00001 0.00371 -0.00021 0.00137 -0.00041 -0.00019 0.00001 0.00015 -0.00106 0.00018 -0.00042 0.00020 0.00005 0.00164 -0.01760 -0.00402 -0.00591 0.00642 -0.01061 0.00602 0.01333 -0.01471 0.02581 -0.01689 -0.01345 0.05237 -0.03472 -0.05592 0.03106 0.02159 -0.01126 -0.10483 -0.05982 0.04344 -0.02778 -0.04587 0.00707 0.02428 0.01060 -0.00180 -0.08521 0.11056 0.08304 0.00624 -0.01379 -0.00647 -0.01155 -0.00618 0.00207 -0.06367 0.31792 0.22877 -0.09582 -0.42789 -0.09250 0.14636 0.12811 0.03906 -0.32667 -0.97525 0.42843 0.49691 -0.28226 -0.46939 0.10591 -1.02618 0.44177 -1.62530 -0.49207 0.16645 0.53631 1.02044 0.66017 0.36028 -0.15718 -0.15019 0.52005 1.47784 -0.61129 -0.17234 -0.17929 -0.37903 -0.06170 0.26849 0.10221 -0.10923 -0.08744 -0.38881 -0.52785 -0.16662 0.27647 0.28054 -0.25867 -0.12523 0.62517 -0.18938 -0.05403 0.39034 -0.03835 0.11140 -0.31999 -0.30533 0.14196 -0.69594 -0.17726 -1.65877 0.41371 -0.17823 0.16177 0.13947 -0.51733 2.00374 1.34504 0.51718 -0.14339 0.87549 -0.79282 -0.10038 -0.13958 -0.08106 0.01484 -0.01507 -0.03880 0.00801 0.00697 -0.01253 0.05427 -0.38135 -0.56165 0.03221 -0.08136 0.04375 0.13260 0.04155 0.05951 0.00615 0.00901 0.01360 0.00555 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21376 0.76970 1.26246 1.04848 1.34496 0.46273 0.28603 0.55264 0.02658 0.02029 0.02629 1.21448 0.77018 1.19862 1.25949 1.19273 0.42386 0.45792 0.40248 0.02368 0.02553 0.02237 0.74385 1.22400 0.97429 1.01276 1.07903 0.94799 1.80041 1.79986 1.78636 0.22863 0.22882 0.22966 0.87996 0.87171 0.69758 1.01497 1.00952 0.73792 0.74291 1.22625 0.96695 1.01592 1.14868 0.81055 1.83064 1.81967 1.82267 0.16562 0.17005 0.16847 0.55973 0.39710 0.44105 0.30959 0.12611 0.37314 1.13249 0.85930 0.94776 0.94378 1.01084 1.16558 1.20462 0.30919 0.45187 0.46883 1.13250 0.85928 0.94850 0.94378 0.99443 1.13699 1.24594 0.30118 0.43780 0.49053 1.17440 0.81399 0.73163 0.45132 0.85446 0.84918 0.86386 -0.01043 -0.01733 -0.01297 1.17447 0.81409 0.74356 0.66554 0.73841 0.92224 0.90221 0.09782 0.16195 0.17169 1.17445 0.81411 0.74186 0.65247 0.69745 0.97391 0.89888 0.06716 0.22396 0.11309 1.17447 0.81404 0.72411 0.85809 0.92132 0.75457 0.90655 0.26463 0.14375 0.15550 1.17447 0.81406 0.72227 0.86457 0.83392 0.91096 0.83747 0.13307 0.28274 0.17832 0.51127 0.21600 0.50903 0.22284 0.50817 0.22566 0.51188 0.25085 0.50696 0.18838 0.50381 0.17515 0.50568 0.18564 0.50976 0.19975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl P O O C C C C C H H H H H H H H -0.013927 0.008646 -0.267330 0.904897 -0.494275 -0.490926 0.301903 -0.391967 -0.357328 -0.717033 -0.751848 0.272731 0.268129 0.266176 0.237271 0.304657 0.321047 0.308689 0.290488 0.00000 -2.57437286e-01 -6.05584014e-01 1.14517421e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6543 -1.5392 2.9107 3.3571 -108.9442 -106.0285 -96.4165 -0.7155 1.5091 2.4856 -5.1478 -2.2321 7.3799 -0.7155 1.5091 2.4856 72.2810 -20.9237 52.8045 14.4444 -5.0038 34.8894 3.2459 -9.6587 14.9602 -6.3818 -2948.9173 -1188.3332 -643.0833 12.6418 59.9941 36.0761 85.7088 19.2354 64.4408 -683.8106 -600.0269 -311.1199 37.3774 -8.4667 20.8388 0 -1173.2610096 6.178E-9 9.73E-5 -3.8272358,-1.6595035,5.4867393,-0.5319647,1.1220046,1.8479827 C01 [X(C5H8Br2Cl1O2P1)] -0.2574373 -0.605584 1.1451742 @ 0.000006503 -0.000001917 0.000033556 -0.000028838 0.000028386 0.000012740 0.000015039 -0.000064704 0.000013184 -0.000031373 -0.000440010 -0.000073065 0.000168109 0.000251800 -0.000135970 -0.000237475 0.000209604 0.000167162 -0.000000391 0.000027756 0.000056802 0.000035451 0.000034931 0.000006550 0.000168911 -0.000051558 -0.000196716 -0.000010995 0.000034937 0.000013755 -0.000027987 -0.000046229 -0.000013239 -0.000044665 -0.000001498 -0.000003643 -0.000011322 0.000001954 -0.000007298 -0.000012699 0.000007004 0.000043399 -0.000013996 -0.000017495 0.000068967 -0.000014763 -0.000003538 -0.000007630 0.000014883 -0.000003817 -0.000007033 0.000008013 0.000040626 0.000007318 0.000017597 -0.000006230 0.000021162 318.28706099999994 AuxInfo=1/0/N:10,11,8,9,7,1,2,5,6,4;3/E:(1,2)(3,4)(6,7)(8,9);/CRV:10.2;/rA:19BrBrCl0P2OOCCCCCHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000170077 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8Br2ClO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.28706099999994 0 1 AuxInfo=1/0/N:10,11,8,9,7,1,2,5,6,4;3/E:(1,2)(3,4)(6,7)(8,9);/CRV:10.2;/rA:19BrBrCl0P2OOCCCCCHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7958.inp" -scrdir="/scratch/" chk=000170077-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 000170077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 35 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 30.9737634 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 3 3 3 1 0 0 0 0 0 0 0 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 (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| 0.000463 0.000135 0.033824 0.009574 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.064241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.6758400194 144 310 144 50 50 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.28706099999994 AuxInfo=1/0/N:10,11,8,9,7,1,2,5,6,4;3/E:(1,2)(3,4)(6,7)(8,9);/CRV:10.2;/rA:19BrBrCl0P2OOCCCCCHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.245386 0.000000 5.339369 6.376196 0.000000 5.404867 6.008542 2.348329 0.000000 5.377786 4.722431 3.194364 1.746219 0.000000 4.025240 5.525260 3.130656 1.759558 2.634723 0.000000 3.001765 2.990813 3.999826 3.277431 2.572389 2.538397 0.000000 4.398049 3.357293 3.439005 2.787993 1.492163 2.997101 1.580589 0.000000 3.398800 4.356216 4.137734 2.767294 2.699223 1.483109 1.561601 2.563988 0.000000 2.030718 3.393080 3.740936 3.900177 3.614070 3.044483 1.545355 2.518043 2.558670 0.000000 3.359183 2.030844 5.517647 4.627512 3.615872 3.829085 1.543534 2.567523 2.474643 2.576618 0.000000 5.055802 2.913745 4.419290 3.670974 2.054498 3.958436 2.229218 1.099567 3.291020 3.287595 2.556230 0.000000 4.508699 3.707252 2.873641 3.045627 2.103545 3.442038 2.232972 1.105147 3.322203 2.481573 3.337764 1.797152 0.000000 2.871189 4.693391 4.828218 3.663937 3.795443 2.047714 2.204293 3.528769 1.101075 2.772127 2.777139 4.222698 4.195328 0.000000 4.359499 4.581779 4.806169 2.989380 2.652248 2.122052 2.199915 2.837797 1.106808 3.516231 2.650510 3.289984 3.805114 1.811733 0.000000 2.536152 2.936691 4.168796 4.646272 4.100454 4.053353 2.200588 2.769785 3.526663 1.100253 2.860024 3.301371 2.467642 3.795236 4.370977 0.000000 2.543077 4.413496 2.840817 3.412940 3.565887 2.687360 2.199803 2.795061 2.783658 1.100095 3.531026 3.767249 2.517137 3.051633 3.816841 1.815796 0.000000 2.874124 2.538400 6.144367 5.289799 4.527023 4.168405 2.207300 3.543488 2.761412 2.839935 1.100327 3.648490 4.236515 2.610446 3.033379 3.206402 3.827108 0.000000 4.373886 2.539604 5.979523 4.714787 3.528540 4.102160 2.201657 2.803156 2.728511 3.536175 1.101664 2.520434 3.772608 3.171297 2.432687 3.856784 4.378423 1.815165 0.000000 C5H8Br2ClO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.28706099999994 AuxInfo=1/0/N:10,11,8,9,7,1,2,5,6,4;3/E:(1,2)(3,4)(6,7)(8,9);/CRV:10.2;/rA:19BrBrCl0P2OOCCCCCHHHHHHHH/rB:;;;s4;s4;;s5s7;s6s7;s1s7;s2s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.5057628 0.2841300 0.2147376 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= 3916 NPrTT= 17989 LenC2= 3748 LenP2D= 12470. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 3.86D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1173.03571580001 -1172.79647993865 0.239235861361 -1173.15062000063 -0.354140061979 -1173.20579873345 -0.055178732813 -1173.25685779600 -0.051059062557 -1173.25980739555 -0.002949599550 -1173.26095929221 -0.001151896655 -1173.26100720518 -0.000047912969 -1173.26101061237 -0.000003407192 -1173.26101124917 -0.000000636799 -1173.26101131435 -0.000000065178 -1173.26101133037 -0.000000016021 -1173.26101133148 -0.000000001116 -1173.26101133160 -0.000000000116 -1173.26101133163 -0.000000000030 -1173.26101133 15 1.151423202652e+03 -4.371986772061e+03 1.242626718058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109016. IVT= 82756 IEndB= 82756 NGot= 939524096 MDV= 884939321 LenX= 884939321 LenY= 884918144 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523758 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032174. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.83D-15 1.67D-09 XBig12= 2.36D+02 6.48D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.83D-15 1.67D-09 XBig12= 1.06D+02 2.23D+00. 57 vectors produced by pass 2 Test12= 7.83D-15 1.67D-09 XBig12= 1.01D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 7.83D-15 1.67D-09 XBig12= 6.73D-04 3.18D-03. 45 vectors produced by pass 4 Test12= 7.83D-15 1.67D-09 XBig12= 1.38D-07 3.76D-05. 3 vectors produced by pass 5 Test12= 7.83D-15 1.67D-09 XBig12= 2.04D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 7.83D-15 1.67D-09 XBig12= 2.51D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.354 0.091 115.362 -1.967 2.504 110.958 211.322 3.090 217.584 -9.396 5.291 242.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.900S Thu Sep 7 03:36:14 2017 -100.69211 -76.48393 -18.82733 -18.82119 -9.99318 -9.99172 -9.98065 -9.97920 -9.96873 -9.17042 -6.99399 -6.98397 -6.98365 -6.45346 -4.67175 -4.67036 -4.66489 -0.99574 -0.95117 -0.81356 -0.76009 -0.74386 -0.73256 -0.66662 -0.65535 -0.63871 -0.57777 -0.51269 -0.48999 -0.48147 -0.47215 -0.44267 -0.41059 -0.40623 -0.39477 -0.37830 -0.37211 -0.36674 -0.35787 -0.33717 -0.32979 -0.30207 -0.28250 -0.27669 -0.27114 -0.26688 -0.26301 -0.25959 -0.25775 -0.25177 -0.11654 -0.08886 -0.07133 -0.06559 -0.03747 0.01945 0.02333 0.02914 0.03938 0.04757 0.05081 0.05735 0.07665 0.08757 0.09663 0.11420 0.11877 0.12455 0.14106 0.15259 0.16600 0.17375 0.18210 0.18840 0.20107 0.24978 0.26269 0.27435 0.29826 0.30877 0.31823 0.32384 0.34060 0.36043 0.36847 0.37598 0.38330 0.38465 0.40026 0.41330 0.42672 0.44526 0.45098 0.46208 0.47983 0.48252 0.49435 0.50606 0.52022 0.52902 0.61218 0.64154 0.68614 0.69079 0.73808 0.73898 0.80023 0.83735 0.84842 0.90294 0.93413 0.95119 0.97358 0.99134 1.00609 1.04333 1.06949 1.14367 1.15835 1.17779 1.20764 1.21642 1.26435 1.52610 1.68280 4.55620 4.60815 4.63764 5.88476 5.89987 5.92941 6.19433 6.66339 6.84105 8.60799 22.39516 22.53654 22.55446 22.57420 22.62257 41.41033 41.47865 166.55566 217.46911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl P O O C C C C C H H H H H H H H -0.013964 0.008697 -0.267321 0.904929 -0.494231 -0.490880 0.301783 -0.392042 -0.357587 -0.716905 -0.751846 0.272769 0.268169 0.266211 0.237340 0.304645 0.321030 0.308698 0.290504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Cl P O O C C C C C -0.013964 0.008697 -0.267321 0.904929 -0.494231 -0.490880 0.301783 0.148896 0.145965 -0.091230 -0.152643 0.00000 -2.39006540e-01 -7.75192458e-01 1.04262115e+00 1.37354469e+02 9.14748660e-02 1.15362030e+02 -1.96698804e+00 2.50441421e+00 1.10957614e+02 -5.8379 -1.6741 -0.0005 0.0013 0.0019 3.2752 29.9989 53.4748 61.3381 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 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 29.6305 53.3976 61.2934 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