Gaussian 09 GINC-KIMIK2074 CBGUSER 000256185 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.8346609999999 0 1 AuxInfo=1/0/N:9,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)/CRV:8.1,9.4/rA:18BrBrP4O1CCCCCHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5551.inp" -scrdir="/scratch/" chk=000256185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 31 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 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 3 3 1 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 5 5 5 6 6 6 7 7 8 9 9 9 7 8 4 5 6 9 7 10 11 8 12 13 8 14 15 16 17 18 2.0098 2.0018 1.4908 1.8948 1.8975 1.8632 1.507 1.1031 1.1132 1.5104 1.1094 1.1057 1.5396 1.1179 1.1175 1.0963 1.0988 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 12 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 16 16 17 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 9 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 5 8 14 8 14 14 6 7 15 7 15 15 16 17 18 17 18 18 116.4956 116.8803 115.463 95.3119 105.2716 104.8848 105.5275 111.9139 108.7377 114.6106 111.0584 104.9733 106.0118 109.4066 110.9632 113.9166 111.5868 105.0304 111.3323 107.815 101.8599 112.2241 111.181 111.9222 111.1779 107.2103 102.3777 112.8538 110.9417 111.732 112.3712 110.7158 111.0063 107.8164 108.2808 106.4076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 5 5 5 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 1 8 14 1 8 14 1 8 14 2 7 15 2 7 15 2 7 15 2 6 15 2 6 15 2 6 15 -136.8834 97.8308 -17.6708 -13.2612 -138.5469 105.9514 93.7653 -31.5205 -147.0221 119.9244 -3.324 -118.7543 -3.4054 -126.6538 117.9159 -110.7687 125.9829 10.5526 -176.9837 -56.3603 61.5904 -47.0254 73.5981 -168.4513 52.8711 173.4946 -68.5548 -94.1261 26.8294 153.0468 29.469 150.4245 -83.3581 148.2126 -90.8319 35.3855 -100.8948 19.6112 145.8761 19.4642 139.9702 -93.7649 138.1861 -101.3079 24.9571 -146.2072 91.0435 -34.7974 90.8322 -31.9171 -157.758 -34.9826 -157.7319 76.4272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2775 NPrTT= 12746 LenC2= 2740 LenP2D= 9551. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 4.18D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00330 0.00715 0.01803 0.02243 0.03995 0.04366 0.04707 0.04974 0.05355 0.05473 0.05658 0.05872 0.05950 0.06487 0.06769 0.07216 0.07409 0.08046 0.09450 0.09522 0.10013 0.11708 0.13039 0.13972 0.14814 0.15663 0.15788 0.16010 0.16108 0.19257 0.19996 0.20442 0.21514 0.21889 0.27932 0.30186 0.31788 0.31820 0.32197 0.32418 0.32883 0.33279 0.33361 0.33854 0.34122 0.34206 0.57986 RFO step: Lambda=-7.13019244D-07. 1 2 3 0.00172160 0.00000225 0.00000000 0.00000427 0.00000378 0.00000378 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.91569 3.88722 3.04884 3.61468 3.61707 3.54881 2.89886 2.07801 2.08825 2.90140 2.07786 2.08749 2.91326 2.07671 2.07639 2.08245 2.08256 2.08309 2.02637 2.04292 1.98288 1.63345 1.87847 1.86341 1.86260 1.95019 1.85238 1.97139 1.92064 1.90277 1.85326 1.90553 1.90888 1.97420 1.91296 1.90768 1.92052 1.85020 1.78598 1.92633 1.99464 1.97515 1.92145 1.84336 1.79896 1.92700 1.99241 1.97015 1.93241 1.89426 1.89639 1.92042 1.92229 1.89737 -2.29682 1.82346 -0.24866 -0.15777 -2.32067 1.89039 1.74214 -0.42076 -2.49288 1.91307 -0.22071 -2.30734 -0.21283 -2.34660 1.84995 -2.12608 2.02332 -0.06330 -3.09176 -0.98221 1.07820 -0.82291 1.28664 -2.93614 0.91298 3.02253 -1.20025 -1.53900 0.49695 2.74665 0.61077 2.64672 -1.38677 2.74166 -1.50558 0.74412 -1.48999 0.53857 2.78010 0.59956 2.62811 -1.41353 2.73312 -1.52151 0.72003 -2.82369 1.38282 -0.87077 1.38031 -0.69637 -2.94996 -0.87990 -2.95657 1.07302 -0.00004 0.00008 0.00017 0.00006 0.00008 0.00008 0.00011 0.00002 -0.00006 0.00006 0.00002 -0.00002 0.00019 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00007 0.00004 0.00002 -0.00004 -0.00011 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00001 0.00006 -0.00007 -0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00013 0.00004 0.00002 0.00003 0.00004 0.00000 -0.00006 -0.00003 -0.00006 0.00004 0.00006 0.00003 -0.00008 -0.00005 -0.00008 -0.00001 0.00004 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00005 0.00003 0.00002 0.00000 0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00005 -0.00002 -0.00001 -0.00008 -0.00005 0.00000 -0.00006 -0.00004 0.00005 0.00003 0.00000 0.00005 0.00002 0.00000 0.00005 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00022 0.00007 -0.00062 0.00011 -0.00021 -0.00011 0.00036 0.00011 -0.00007 0.00023 -0.00017 0.00029 -0.00010 -0.00013 -0.00012 -0.00001 0.00006 0.00008 0.00011 0.00100 0.00032 -0.00045 -0.00031 -0.00092 0.00057 -0.00055 0.00035 -0.00028 -0.00011 0.00007 0.00043 0.00043 -0.00047 -0.00060 0.00012 0.00007 0.00028 0.00026 0.00032 -0.00022 -0.00006 -0.00049 -0.00022 -0.00047 0.00057 -0.00008 0.00024 -0.00006 -0.00043 0.00011 0.00036 -0.00005 -0.00004 0.00007 -0.00023 0.00008 0.00009 0.00071 0.00102 0.00103 -0.00048 -0.00017 -0.00016 -0.00026 -0.00004 -0.00010 -0.00049 -0.00028 -0.00034 0.00015 0.00037 0.00031 0.00117 0.00091 0.00126 0.00131 0.00104 0.00139 0.00036 0.00010 0.00044 -0.00115 -0.00079 -0.00171 -0.00162 -0.00127 -0.00218 -0.00181 -0.00145 -0.00237 0.00094 0.00018 0.00022 0.00141 0.00065 0.00069 0.00116 0.00041 0.00045 0.00048 0.00106 0.00086 0.00011 0.00069 0.00049 0.00078 0.00136 0.00116 -0.00050 0.00054 0.00031 0.00029 0.00036 0.00044 0.00023 -0.00001 -0.00015 -0.00011 0.00020 -0.00024 0.00079 0.00010 0.00005 0.00007 -0.00008 -0.00013 0.00021 0.00104 0.00015 0.00041 -0.00076 -0.00122 -0.00021 -0.00046 0.00051 -0.00002 -0.00012 0.00032 -0.00044 0.00100 -0.00049 -0.00015 0.00001 0.00005 0.00019 -0.00033 -0.00018 0.00011 -0.00003 0.00020 -0.00027 -0.00015 0.00005 0.00019 -0.00009 0.00023 -0.00066 0.00037 0.00008 0.00005 0.00002 0.00015 -0.00052 -0.00006 -0.00050 0.00105 0.00151 0.00106 -0.00023 0.00023 -0.00022 -0.00005 -0.00018 -0.00054 -0.00097 -0.00110 -0.00146 -0.00010 -0.00022 -0.00059 0.00242 0.00231 0.00275 0.00219 0.00208 0.00252 0.00192 0.00181 0.00225 -0.00072 -0.00095 -0.00061 -0.00146 -0.00169 -0.00134 -0.00115 -0.00138 -0.00103 0.00085 0.00061 0.00102 0.00170 0.00146 0.00187 0.00167 0.00144 0.00184 -0.00020 0.00011 -0.00012 -0.00029 0.00002 -0.00021 -0.00051 -0.00020 -0.00043 -0.00028 0.00061 -0.00032 0.00040 0.00015 0.00033 0.00058 0.00010 -0.00021 0.00012 0.00003 0.00004 0.00069 -0.00003 -0.00007 0.00006 -0.00001 -0.00004 0.00032 0.00204 0.00048 -0.00003 -0.00107 -0.00214 0.00036 -0.00101 0.00086 -0.00031 -0.00022 0.00039 0.00001 0.00142 -0.00095 -0.00075 0.00013 0.00012 0.00047 -0.00007 0.00015 -0.00011 -0.00009 -0.00029 -0.00050 -0.00062 0.00062 0.00012 0.00015 0.00016 -0.00109 0.00048 0.00045 0.00000 -0.00002 0.00022 -0.00075 0.00002 -0.00042 0.00176 0.00253 0.00209 -0.00071 0.00006 -0.00038 -0.00031 -0.00021 -0.00064 -0.00147 -0.00137 -0.00180 0.00005 0.00014 -0.00028 0.00359 0.00322 0.00400 0.00349 0.00312 0.00390 0.00228 0.00191 0.00270 -0.00187 -0.00174 -0.00231 -0.00308 -0.00295 -0.00352 -0.00296 -0.00283 -0.00340 0.00178 0.00080 0.00124 0.00310 0.00212 0.00256 0.00283 0.00185 0.00229 0.00028 0.00117 0.00074 -0.00018 0.00071 0.00028 0.00027 0.00116 0.00073 3.91541 3.88783 3.04852 3.61508 3.61723 3.54914 2.89944 2.07811 2.08803 2.90153 2.07788 2.08753 2.91395 2.07668 2.07632 2.08251 2.08254 2.08304 2.02668 2.04496 1.98336 1.63342 1.87739 1.86128 1.86296 1.94918 1.85324 1.97108 1.92041 1.90316 1.85327 1.90695 1.90792 1.97344 1.91309 1.90780 1.92099 1.85013 1.78612 1.92622 1.99456 1.97486 1.92095 1.84274 1.79959 1.92712 1.99256 1.97031 1.93131 1.89473 1.89683 1.92042 1.92228 1.89759 -2.29757 1.82349 -0.24907 -0.15601 -2.31814 1.89249 1.74142 -0.42070 -2.49326 1.91276 -0.22093 -2.30798 -0.21429 -2.34798 1.84816 -2.12603 2.02347 -0.06359 -3.08817 -0.97899 1.08220 -0.81942 1.28976 -2.93223 0.91526 3.02444 -1.19755 -1.54087 0.49521 2.74434 0.60768 2.64376 -1.39029 2.73870 -1.50841 0.74072 -1.48821 0.53936 2.78134 0.60266 2.63023 -1.41097 2.73595 -1.51966 0.72232 -2.82342 1.38399 -0.87003 1.38012 -0.69566 -2.94968 -0.87963 -2.95541 1.07375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000047 0.005941 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546489e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 3 5 5 5 6 6 6 7 7 8 9 9 9 7 8 4 5 6 9 7 10 11 8 12 13 8 14 15 16 17 18 2.0721 2.057 1.6134 1.9128 1.9141 1.8779 1.534 1.0996 1.1051 1.5354 1.0996 1.1047 1.5416 1.0989 1.0988 1.102 1.102 1.1023 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 12 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 16 16 17 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 9 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 5 8 14 8 14 14 6 7 15 7 15 15 16 17 18 17 18 18 116.1023 117.0505 113.6109 93.5898 107.6282 106.7657 106.719 111.7379 106.1337 112.952 110.0445 109.0209 106.1839 109.1789 109.3707 113.1131 109.6047 109.3019 110.0376 106.0088 102.329 110.3703 114.2847 113.1677 110.091 105.6169 103.073 110.4092 114.1565 112.8815 110.7189 108.5329 108.655 110.0322 110.1393 108.7113 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 D46 D47 D48 D49 D50 D51 D52 D53 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 5 5 5 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 1 8 14 1 8 14 1 8 14 2 7 15 2 7 15 2 7 15 2 6 15 2 6 15 2 6 -131.598 104.4768 -14.2469 -9.0396 -132.9647 108.3116 99.8171 -24.108 -142.8317 109.6106 -12.6459 -132.2008 -12.194 -134.4505 105.9946 -121.8155 115.928 -3.6269 -177.1449 -56.2767 61.7761 -47.1493 73.7189 -168.2283 52.3099 173.1781 -68.7691 -88.178 28.4732 157.3716 34.9945 151.6457 -79.4559 157.0855 -86.2633 42.6351 -85.3703 30.8576 159.2882 34.352 150.5799 -80.9895 156.5962 -87.1759 41.2547 -161.7855 79.2299 -49.8915 79.0858 -39.8988 -169.0201 -50.4146 -169.3992 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX 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0.10245 -0.05049 0.30701 0.26174 0.29978 0.54266 0.22234 -0.63499 -0.40779 0.65632 0.47871 0.07542 0.34748 -0.11895 0.50802 0.14575 0.64691 -0.58667 -0.02476 -0.00558 -0.01113 0.29073 0.39275 0.11379 -0.22439 -0.31594 -0.91875 -1.09915 -0.11925 -0.35659 0.22747 0.66758 -1.38640 1.21327 -0.09122 0.23613 -0.03354 -1.51439 0.47377 0.50847 -0.04255 -0.05291 0.09451 -0.10383 -0.19997 -0.09084 -0.07936 -0.01514 0.01483 -0.16869 0.00825 0.05389 -0.00635 -0.02127 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21458 0.76709 1.35641 0.97608 1.32392 0.54407 0.21311 0.51070 0.02800 0.01779 0.02877 1.21512 0.76753 1.28649 1.03751 1.32868 0.47897 0.25893 0.50790 0.02784 0.01874 0.02881 0.74220 1.22736 0.95339 1.02790 0.99348 0.38916 1.83283 1.83292 1.83101 0.16463 0.16467 0.16533 0.60057 0.59773 0.58315 0.24756 0.17331 0.32491 1.13252 0.85920 0.95093 1.01422 1.13366 1.09217 1.17084 0.42825 0.39735 0.47430 1.17418 0.81421 0.70302 0.77547 0.85855 0.94737 0.90884 0.07584 0.29006 0.17182 1.17418 0.81420 0.70231 0.77727 0.85194 0.95158 0.91140 0.05883 0.29956 0.17099 1.17455 0.81399 0.72677 0.73901 0.94015 0.70931 0.88531 0.21296 0.10149 0.16541 1.17453 0.81401 0.72570 0.73878 0.89865 0.74927 0.89154 0.15635 0.12880 0.18635 1.17414 0.81435 0.71158 0.81557 0.93256 0.89879 0.93441 0.22787 0.17994 0.24478 0.50177 0.19623 0.49740 0.19128 0.49671 0.17842 0.50462 0.21339 0.50193 0.13560 0.50274 0.14230 0.50254 0.23573 0.50296 0.22403 0.50362 0.22760 1.1865 -3.0114 -1.1699 3.4417 -90.3214 -89.1246 -74.9914 9.1630 3.8488 -1.9664 -5.5089 -4.3121 9.8211 9.1630 3.8488 -1.9664 -52.9639 12.8840 3.6185 -19.1247 -18.5829 -5.9513 -21.9378 4.6568 -2.8046 8.3335 -1446.5429 -1218.5454 -318.6872 14.6730 31.8277 -16.6539 26.2885 9.2809 16.2299 -468.5249 -277.7776 -263.9134 -0.0008 8.1269 -12.2010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.8346609999999 AuxInfo=1/0/N:9,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)/CRV:8.1,9.4/rA:18BrBrP4O1CCCCCHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.743415 0.000000 3.837531 3.773729 0.000000 5.409465 4.154043 1.613374 0.000000 2.970687 3.439110 1.912804 2.996228 0.000000 3.461367 2.959473 1.914073 3.012550 2.789441 0.000000 2.072095 2.883640 2.774934 4.058527 1.534010 2.526811 0.000000 2.903816 2.057027 2.767525 3.888590 2.525111 1.535356 1.541632 0.000000 3.944078 5.514075 1.877949 2.925185 3.059607 3.043702 3.847239 4.064331 0.000000 2.954509 4.503413 2.534964 3.614236 1.099635 3.647683 2.208619 3.454980 3.042087 0.000000 3.933034 3.191100 2.460629 2.971172 1.105052 3.394805 2.176319 2.995046 3.890277 1.795107 0.000000 4.529035 2.945681 2.501103 3.047178 3.638151 1.099554 3.453806 2.211728 3.725630 4.573534 4.019376 0.000000 3.216121 3.915422 2.507295 3.774608 3.404111 1.104652 2.998922 2.171570 2.922963 4.043663 4.215785 1.797847 0.000000 2.544349 2.963796 3.765582 4.886574 2.224302 3.499505 1.098949 2.217516 4.888448 2.736554 2.478510 4.317785 4.004663 0.000000 2.974411 2.541881 3.764928 4.926092 3.495041 2.223823 2.213870 1.098779 4.835848 4.314442 4.002486 2.747798 2.463425 2.614327 0.000000 3.154348 5.696573 2.491053 3.844850 3.152106 3.172295 3.604868 3.964465 1.101983 2.987095 4.162695 4.043845 2.778702 4.615317 4.560743 0.000000 4.567424 6.176997 2.461059 3.134386 3.350985 3.997986 4.430804 4.890847 1.102041 3.058818 4.040323 4.653538 3.996745 5.377651 5.738904 1.805786 0.000000 4.729294 5.987841 2.462951 3.176712 4.004612 3.287343 4.671998 4.579572 1.102321 4.115731 4.774093 3.717774 3.015719 5.753150 5.268951 1.807196 1.791376 0.000000 0.7709664 0.4841947 0.3278114 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2775 NPrTT= 12746 LenC2= 2740 LenP2D= 9488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 3.44D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -638.336143898098 -637.773604013853 0.562539884245 -638.402235261986 -0.628631248133 -638.619583032284 -0.217347770297 -638.665356582322 -0.045773550038 -638.685199204154 -0.019842621833 -638.686003541591 -0.000804337437 -638.686136166219 -0.000132624628 -638.686142651289 -0.000006485070 -638.686143157766 -0.000000506477 -638.686143280443 -0.000000122677 -638.686143288733 -0.000000008290 -638.686143288936 -0.000000000203 -638.686143288959 -0.000000000023 -638.686143288963 -0.000000000004 -638.686143289 15 6.190268102648e+02 -2.534253810356e+03 7.561465078017e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25674195. IVT= 61774 IEndB= 61774 NGot= 402653184 MDV= 377940680 LenX= 377940680 LenY= 377926315 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.66814450e-01 -1.18477331e+00 -4.60270495e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 15 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000232142 -0.014467975 -0.005755324 0.004921278 0.013974949 0.006015113 0.062218757 -0.085899516 -0.031461960 -0.077423209 0.092005071 0.034087828 -0.009539245 0.004479350 0.011993381 -0.011799429 0.005497503 -0.010397771 0.024914136 0.003793483 0.015897459 0.020877461 -0.010683795 -0.017828787 -0.007204315 -0.008161113 -0.002348634 0.000884901 -0.001041015 -0.004671009 -0.000575590 0.001155827 -0.007047041 0.000480411 -0.003573693 0.005961165 0.000333568 -0.003710850 0.003611161 -0.006922767 -0.000847232 -0.009330585 -0.005096123 0.002367985 0.010126005 0.005262267 -0.000718304 -0.000170112 -0.000801497 0.001473424 0.004864850 -0.000762746 0.004355900 -0.003545739 0.092005071 0.024067249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.706705619564 -638.706732465610 -0.000026846046 -638.706718985578 0.000013480031 -638.706735316446 -0.000016330867 -638.706735866403 -0.000000549957 -638.706735882018 -0.000000015615 -638.706735882628 -0.000000000610 -638.706735882669 -0.000000000040 -638.706735882677 -0.000000000009 -638.706735883 9 6.184895976849e+02 -2.520160337870e+03 7.494878269442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25673386. IVT= 61774 IEndB= 61774 NGot= 402653184 MDV= 377940680 LenX= 377940680 LenY= 377926315 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= 7021 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 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 -76.437614 -18.714018 -10.002665 -9.999765 -9.937141 -9.936674 -9.917374 -6.413049 -4.629296 -4.628519 -4.628268 -0.857006 -0.819256 -0.757928 -0.723349 -0.691363 -0.680968 -0.629554 -0.541443 -0.519217 -0.470819 -0.455336 -0.424146 -0.401212 -0.398082 -0.381637 -0.377632 -0.375707 -0.343704 -0.337149 -0.324834 -0.308540 -0.271867 -0.269102 -0.262193 -0.259900 -0.207109 -0.203584 -0.107811 -0.060322 -0.002592 0.010054 0.019535 0.028325 0.032787 0.035644 0.037030 0.045639 0.051119 0.054810 0.083756 0.092127 0.103597 0.130918 0.135970 0.154012 0.164228 0.175474 0.187822 0.189546 0.197592 0.212471 0.237613 0.247494 0.254593 0.276462 0.289831 0.305766 0.316720 0.342395 0.348070 0.363993 0.369090 0.386686 0.394995 0.407990 0.435293 0.439692 0.456002 0.460560 0.466500 0.483327 0.503163 0.523286 0.554354 0.628003 0.650494 0.757447 0.776929 0.817875 0.841549 0.897241 0.908471 0.960425 0.962454 1.021474 1.029836 1.066842 1.096944 1.102835 1.131478 1.141850 1.233289 1.247484 1.523303 4.702558 4.754220 4.759224 5.798820 6.334046 7.257025 22.414110 22.539633 22.556558 22.594920 22.612018 41.515467 166.711776 106.131947 29.120190 15.959894 15.959847 15.954565 15.954600 15.954351 15.600463 14.663195 14.669949 14.668546 2.499053 1.291511 0.659188 1.026677 1.323692 1.402343 1.410513 1.332306 1.605665 1.233107 0.933132 0.968946 1.062340 1.031862 1.178168 1.203359 1.218413 1.367839 1.364597 0.991745 2.283084 0.731328 0.770267 0.749892 0.762174 2.090843 2.115210 1.302454 1.372310 1.682610 0.634334 1.927290 1.406216 1.238777 0.692991 0.685125 0.637142 0.520163 0.426311 1.177886 0.996635 1.043832 0.978177 1.175317 1.235589 1.282142 1.142002 1.292554 1.330165 1.359661 1.558550 1.496490 1.459564 1.317378 1.493980 1.558941 1.636183 1.383452 1.790566 1.587833 1.929849 1.590172 1.561551 1.272306 2.129420 1.432571 1.387578 1.225512 1.237869 2.065608 1.830789 1.793086 1.777299 2.111137 2.142055 2.506991 2.320130 2.682573 2.690955 2.753542 3.094767 3.074078 2.999789 3.001945 2.627888 2.783129 2.657374 2.650018 2.614790 2.658143 2.629658 2.774477 2.835683 4.949603 11.466650 11.416408 11.526190 3.523917 24.946101 3.447401 57.408356 57.398326 57.396805 57.372717 57.391548 105.849542 431.493560 6.184895976849D+02 PT593.700S 2018-02-24T19:14:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br P O C C C C C H H H H H H H H H 0.019485 0.043491 1.147915 -0.653443 -0.719373 -0.712282 -0.468963 -0.463985 -0.933993 0.301997 0.311329 0.324874 0.281996 0.362462 0.354961 0.261733 0.273016 0.268779 0.00000 -9.93667 -9.91737 -6.41305 -4.62930 -4.62852 -4.62827 -0.85701 -0.81926 -0.75793 -0.72335 -0.69136 -0.68097 -0.62955 -0.54144 -0.51922 -0.47082 -0.45534 -0.42415 -0.40121 -0.39808 -0.38164 -0.37763 -0.37571 -0.34370 -0.33715 -0.32483 -0.30854 -0.27187 -0.26910 -0.26219 -0.25990 -0.20711 -0.20358 -0.10781 -0.06032 -0.00259 0.01005 0.01954 0.02832 0.03279 0.03564 0.03703 0.04564 0.05112 0.05481 0.08376 0.09213 0.10360 0.13092 0.13597 0.15401 0.16423 0.17547 0.18782 0.18955 0.19759 0.21247 0.23761 0.24749 0.25459 0.27646 0.28983 0.30577 0.31672 0.34239 0.34807 0.36399 0.36909 0.38669 0.39499 0.40799 0.43529 0.43969 0.45600 0.46056 0.46650 0.48333 0.50316 0.52329 0.55435 0.62800 0.65049 0.75745 0.77693 0.81788 0.84155 0.89724 0.90847 0.96042 0.96245 1.02147 1.02984 1.06684 1.09694 1.10283 1.13148 1.14185 1.23329 1.24748 1.52330 4.70256 4.75422 4.75922 5.79882 6.33405 7.25702 22.41411 22.53963 22.55656 22.59492 22.61202 41.51547 166.71178 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 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 -76.43761 -18.71402 -10.00267 -9.99976 -9.93714 -9.93667 -9.91737 -6.41305 -4.62930 -4.62852 -4.62827 -0.85701 -0.81926 -0.75793 -0.72335 -0.69136 -0.68097 -0.62955 -0.54144 -0.51922 -0.47082 -0.45534 -0.42415 -0.40121 -0.39808 -0.38164 -0.37763 -0.37571 -0.34370 -0.33715 -0.32483 -0.30854 -0.27187 -0.26910 -0.26219 -0.25990 -0.20711 -0.20358 -0.10781 -0.06032 -0.00259 0.01005 0.01954 0.02832 0.03279 0.03564 0.03703 0.04564 0.05112 0.05481 0.08376 0.09213 0.10360 0.13092 0.13597 0.15401 0.16423 0.17547 0.18782 0.18955 0.19759 0.21247 0.23761 0.24749 0.25459 0.27646 0.28983 0.30577 0.31672 0.34239 0.34807 0.36399 0.36909 0.38669 0.39499 0.40799 0.43529 0.43969 0.45600 0.46056 0.46650 0.48333 0.50316 0.52329 0.55435 0.62800 0.65049 0.75745 0.77693 0.81788 0.84155 0.89724 0.90847 0.96042 0.96245 1.02147 1.02984 1.06684 1.09694 1.10283 1.13148 1.14185 1.23329 1.24748 1.52330 4.70256 4.75422 4.75922 5.79882 6.33405 7.25702 22.41411 22.53963 22.55656 22.59492 22.61202 41.51547 166.71178 -0.00001 0.00006 0.00001 -0.00026 -0.00022 -0.00006 0.00015 -0.00012 0.00015 -0.00008 -0.00010 0.03595 0.19487 0.39722 0.32206 0.17084 0.11889 -0.13365 0.09004 0.00466 -0.04087 0.10086 -0.04221 -0.01034 -0.00026 0.05194 0.03652 -0.01456 -0.01073 -0.00354 -0.03556 0.00110 0.00288 0.00347 0.00144 0.00459 -0.00190 0.00072 0.13239 -0.08879 0.02229 0.01487 -0.01024 -0.00979 0.00915 0.05483 0.01992 0.02522 0.02532 0.00061 0.03604 0.00487 0.05859 -0.01679 0.00207 -0.00457 -0.03307 -0.02856 0.02478 -0.02932 0.01351 -0.00639 0.05308 -0.01200 0.00978 -0.00061 -0.00002 -0.03317 -0.07928 0.03836 -0.00858 0.12738 0.02479 -0.02212 0.07117 0.04476 -0.03907 0.04088 0.01282 -0.00764 -0.03082 -0.00832 -0.00195 -0.01388 -0.00636 0.00257 0.06443 0.03628 0.00999 -0.02470 0.06700 0.01886 0.03778 -0.01475 0.08240 0.02237 -0.00702 0.04946 -0.00495 -0.01639 0.00079 0.01431 -0.01654 -0.02227 -0.03072 -0.01685 -0.10370 -0.09209 -1.45866 0.32685 -1.64360 0.02868 -0.00092 -0.01390 -0.02300 0.00473 -0.00913 0.00128 -0.00001 -0.00009 0.00171 0.00032 0.00044 -0.00009 -0.00010 0.00002 -0.00011 0.00006 -0.00094 0.01603 0.10211 0.24703 0.21671 0.12283 0.08809 -0.10837 0.08704 -0.00319 -0.03486 0.11060 -0.05787 -0.01150 0.01195 0.07324 0.06002 -0.02576 -0.01768 -0.00932 -0.06037 -0.00674 0.00795 -0.01632 0.02235 0.01365 -0.01765 0.00718 0.31713 -0.27782 0.07708 0.06023 -0.02946 -0.10498 0.05840 0.10316 0.02031 0.10108 0.13749 -0.00251 0.16419 -0.16735 0.03432 -0.06845 -0.01395 -0.01848 -0.17717 -0.25472 0.07107 -0.13787 -0.06777 0.05840 0.06720 -0.16227 0.07215 0.16640 0.03962 -0.01062 -0.62189 0.19141 -0.33916 0.46979 -0.32488 -0.29253 0.44982 0.29175 -0.12201 -0.02891 -0.13888 -0.10015 0.16823 0.05159 -0.34013 0.03367 -0.21886 -0.60065 0.07618 0.20812 -0.09516 0.19904 0.03200 -0.15645 0.18061 -0.11576 0.34296 0.01064 0.01276 0.02505 0.12141 0.02472 0.03980 0.00532 -0.35232 -0.02862 0.02730 0.01768 0.23141 0.15221 2.00027 -0.45443 2.60157 -0.08012 -0.04249 0.00471 0.01303 0.01879 0.01357 0.00144 0.00001 -0.00001 -0.00012 0.00000 0.00009 0.00007 -0.00013 0.00011 -0.00021 0.00004 0.00030 -0.00272 -0.00694 -0.00764 0.00323 0.00342 -0.00421 0.01113 -0.00585 0.00074 0.04392 0.06813 -0.03403 0.04003 -0.01922 -0.02502 -0.05226 -0.04132 -0.01726 0.01951 -0.06777 0.10255 -0.22485 0.62841 0.10534 0.12588 0.02685 0.01328 -0.03148 0.03034 0.06092 0.03843 -0.01738 -0.07954 -0.05065 0.01399 0.08111 -0.11212 -0.03968 0.06325 -0.02173 0.00417 -0.08355 -0.03561 -0.09223 -0.06383 -0.08069 -0.07712 0.00070 0.00141 -0.05335 0.01787 -0.15416 0.04094 0.08105 0.02968 -0.03272 0.05002 -0.06350 0.09635 0.01608 0.06556 -0.15104 0.03621 0.04941 -0.03165 -0.31283 -0.13649 0.50295 -0.89278 0.17075 0.01390 0.16832 -0.32201 0.22604 0.39253 0.11603 -0.01838 0.03126 -0.02225 -0.01138 0.10975 -0.04358 0.09961 -0.09189 0.05056 -0.02656 -0.00253 -0.12925 0.02169 -0.00734 -0.01453 0.08257 -0.06105 -0.00309 0.00325 -0.02578 -0.01841 0.04097 -0.01911 0.06134 0.00050 0.00057 0.00535 0.00356 -0.00727 0.00138 -0.00146 -0.00001 -0.00002 0.00068 -0.00022 -0.00016 -0.00018 0.00006 -0.00017 0.00024 -0.00011 -0.00021 0.01228 0.05123 0.05210 0.01735 -0.00514 -0.01333 0.04017 -0.06616 0.00863 0.05277 -0.15761 0.07352 0.04587 -0.03727 -0.22797 -0.12132 0.07074 0.11249 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-0.16368 -0.19368 0.08668 0.18335 0.06428 0.20564 0.36545 0.39425 0.00015 -0.04598 0.61154 -0.00105 0.88198 -0.46759 -0.11802 -0.02755 0.34173 0.39731 0.41171 -0.36461 0.38434 0.13832 -0.16120 0.12032 0.34398 0.25004 -0.09034 -0.15704 -0.45902 -0.77535 -1.09043 -0.08976 -0.21550 0.04399 1.61110 0.73883 0.62053 -0.05479 -0.54026 -1.24658 -0.84407 0.33376 0.29569 -0.12147 -0.02921 0.11098 -0.07250 -0.20366 -0.06955 -0.02648 -0.00906 0.05663 -0.15625 -0.00465 0.03162 -0.00055 -0.01855 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21560 0.76663 1.35673 0.99257 1.29817 0.55469 0.25155 0.50244 0.02869 0.01848 0.02817 1.21645 0.76677 1.34596 0.99991 1.29787 0.52575 0.25094 0.49040 0.03059 0.01793 0.02755 0.74223 1.22733 0.95394 1.02753 0.99524 0.43512 1.83139 1.83135 1.83024 0.16477 0.16460 0.16571 0.58790 0.58741 0.56724 0.26965 0.17397 0.34733 1.13273 0.85909 0.96209 1.02141 1.11168 1.02786 1.16706 0.45711 0.40711 0.49813 1.17423 0.81420 0.70518 0.77715 0.84001 0.95097 0.90542 0.07749 0.29666 0.17267 1.17423 0.81420 0.70497 0.77487 0.83843 0.95563 0.90163 0.06815 0.31072 0.15892 1.17463 0.81397 0.73337 0.73105 0.93803 0.68954 0.87485 0.19619 0.11100 0.16815 1.17460 0.81400 0.73043 0.73629 0.92486 0.71033 0.87631 0.18659 0.12014 0.17687 1.17418 0.81437 0.71348 0.81513 0.92307 0.88863 0.93600 0.21892 0.17562 0.24368 0.50401 0.20224 0.49934 0.17872 0.50146 0.17662 0.50362 0.21300 0.50872 0.13427 0.50920 0.13876 0.50085 0.24320 0.50137 0.22344 0.50144 0.22862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br P O C C C C C H H H H H H H H H -0.013721 0.029861 1.097048 -0.644276 -0.713980 -0.701737 -0.430783 -0.450439 -0.903078 0.293745 0.321932 0.321912 0.283381 0.357006 0.352045 0.255952 0.275192 0.269940 0.00000 6.15594634e-01 -1.37278894e+00 -4.75901127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5647 -3.4893 -1.2096 4.0108 -88.3075 -90.7582 -75.3273 10.2326 3.5776 -2.3929 -3.5098 -5.9606 9.4704 10.2326 3.5776 -2.3929 -40.7907 4.2729 2.5853 -15.8044 -21.5499 -6.4272 -17.7208 2.3436 -2.1124 6.6923 -1348.1619 -1304.5874 -324.6681 28.4210 15.9263 2.4688 -14.4459 -0.3551 -33.9459 -482.8100 -262.2827 -272.6938 -20.8419 5.8561 -5.4879 0 -638.7067359 9.338E-9 8.675E-5 -2.6094696,-4.4315251,7.0409947,7.6077218,2.6598213,-1.7790718 C01 [X(C5H9Br2O1P1)] 0.6155946 -1.3727889 -0.4759011 @ 0.000035946 0.000050459 -0.000021335 -0.000025416 0.000064721 0.000087145 0.000059198 0.000169996 0.000039219 -0.000148923 0.000071590 0.000104719 -0.000074512 0.000088561 0.000165632 -0.000058434 -0.000167633 -0.000120944 0.000106631 -0.000219373 0.000174057 0.000061454 0.000070233 -0.000256072 -0.000089509 -0.000102846 -0.000085099 -0.000048144 -0.000056178 -0.000073770 0.000065414 -0.000057324 -0.000038176 0.000068062 0.000049672 0.000007087 -0.000043892 0.000021438 0.000030243 0.000002596 0.000026645 -0.000014639 -0.000017524 -0.000018392 0.000013234 0.000070276 0.000036802 0.000013564 0.000007681 -0.000016746 -0.000024270 0.000029097 -0.000011624 -0.000000597 266.8346609999999 AuxInfo=1/0/N:9,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)/CRV:8.1,9.4/rA:18BrBrP4O1CCCCCHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256185 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9Br2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.8346609999999 0 1 AuxInfo=1/0/N:9,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)/CRV:8.1,9.4/rA:18BrBrP4O1CCCCCHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5997.inp" -scrdir="/scratch/" chk=000256185-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 31 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 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 3 3 1 0 0 0 0 0 0 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 (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| 0.000402 0.000107 0.035521 0.010206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.017651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 513.4761786725 118 254 118 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.8346609999999 AuxInfo=1/0/N:9,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)/CRV:8.1,9.4/rA:18BrBrP4O1CCCCCHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.743415 0.000000 3.837531 3.773729 0.000000 5.409465 4.154044 1.613374 0.000000 2.970688 3.439110 1.912804 2.996228 0.000000 3.461367 2.959473 1.914073 3.012549 2.789441 0.000000 2.072095 2.883640 2.774934 4.058527 1.534011 2.526811 0.000000 2.903816 2.057027 2.767526 3.888590 2.525111 1.535356 1.541632 0.000000 3.944077 5.514075 1.877949 2.925185 3.059607 3.043701 3.847239 4.064332 0.000000 2.954509 4.503413 2.534964 3.614236 1.099635 3.647682 2.208619 3.454980 3.042087 0.000000 3.933033 3.191100 2.460629 2.971172 1.105051 3.394804 2.176318 2.995046 3.890277 1.795106 0.000000 4.529034 2.945681 2.501102 3.047178 3.638151 1.099554 3.453805 2.211728 3.725629 4.573534 4.019375 0.000000 3.216121 3.915422 2.507295 3.774608 3.404111 1.104653 2.998921 2.171570 2.922963 4.043663 4.215785 1.797847 0.000000 2.544349 2.963796 3.765583 4.886574 2.224303 3.499505 1.098949 2.217516 4.888448 2.736554 2.478511 4.317785 4.004663 0.000000 2.974411 2.541881 3.764928 4.926092 3.495042 2.223823 2.213870 1.098778 4.835848 4.314442 4.002485 2.747798 2.463425 2.614327 0.000000 3.154348 5.696573 2.491054 3.844850 3.152106 3.172294 3.604869 3.964465 1.101983 2.987096 4.162695 4.043844 2.778702 4.615317 4.560744 0.000000 4.567424 6.176998 2.461059 3.134386 3.350985 3.997986 4.430804 4.890847 1.102042 3.058818 4.040324 4.653537 3.996745 5.377651 5.738904 1.805786 0.000000 4.729294 5.987841 2.462951 3.176711 4.004612 3.287343 4.671999 4.579572 1.102321 4.115731 4.774093 3.717773 3.015719 5.753151 5.268951 1.807196 1.791375 0.000000 C5H9Br2OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.8346609999999 AuxInfo=1/0/N:9,5,6,7,8,1,2,4,3/E:(2,3)(4,5)(6,7)/CRV:8.1,9.4/rA:18BrBrP4O1CCCCCHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.7709664 0.4841947 0.3278114 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= 2775 NPrTT= 12746 LenC2= 2740 LenP2D= 9488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 3.44D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -638.355134976078 -637.375149784242 0.979985191836 -638.246813191799 -0.871663407557 -638.606261555129 -0.359448363331 -638.666724030584 -0.060462475455 -638.701707450793 -0.034983420209 -638.706337225862 -0.004629775070 -638.706687682779 -0.000350456916 -638.706701430559 -0.000013747781 -638.706701855699 -0.000000425139 -638.706701951669 -0.000000095970 -638.706701965298 -0.000000013629 -638.706701966019 -0.000000000721 -638.706701966073 -0.000000000054 -638.706701966082 -0.000000000009 -638.706701966082 0.000000000000 -638.706701966 16 6.184896486168e+02 -2.520160416831e+03 7.494878875756e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25673578. IVT= 61966 IEndB= 61966 NGot= 402653184 MDV= 377940488 LenX= 377940488 LenY= 377926123 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652882 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25663921. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 5.33D-15 1.75D-09 XBig12= 2.68D+02 1.01D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.33D-15 1.75D-09 XBig12= 6.51D+01 1.99D+00. 54 vectors produced by pass 2 Test12= 5.33D-15 1.75D-09 XBig12= 5.24D-01 1.07D-01. 54 vectors produced by pass 3 Test12= 5.33D-15 1.75D-09 XBig12= 2.71D-04 2.67D-03. 34 vectors produced by pass 4 Test12= 5.33D-15 1.75D-09 XBig12= 1.68D-08 1.87D-05. 5 vectors produced by pass 5 Test12= 5.33D-15 1.75D-09 XBig12= 5.22D-13 7.77D-08. 1 vectors produced by pass 6 Test12= 5.33D-15 1.75D-09 XBig12= 2.08D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.275 -2.374 103.157 10.003 -0.519 81.471 289.035 -26.886 167.162 38.485 -7.553 141.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.800S 2018-02-24T19:16:43.000+01:00 -76.43762 -18.71402 -10.00266 -9.99976 -9.93714 -9.93667 -9.91738 -6.41305 -4.62930 -4.62852 -4.62827 -0.85700 -0.81925 -0.75792 -0.72335 -0.69136 -0.68097 -0.62955 -0.54144 -0.51922 -0.47082 -0.45533 -0.42414 -0.40122 -0.39808 -0.38164 -0.37763 -0.37570 -0.34370 -0.33714 -0.32483 -0.30854 -0.27186 -0.26910 -0.26218 -0.25990 -0.20711 -0.20359 -0.10781 -0.06032 -0.00259 0.01006 0.01953 0.02833 0.03278 0.03564 0.03703 0.04564 0.05112 0.05483 0.08376 0.09212 0.10360 0.13092 0.13598 0.15401 0.16423 0.17547 0.18783 0.18955 0.19760 0.21247 0.23760 0.24748 0.25460 0.27646 0.28983 0.30577 0.31674 0.34243 0.34809 0.36400 0.36910 0.38668 0.39503 0.40800 0.43531 0.43970 0.45602 0.46060 0.46652 0.48334 0.50321 0.52327 0.55437 0.62799 0.65045 0.75742 0.77693 0.81785 0.84156 0.89723 0.90848 0.96044 0.96245 1.02147 1.02984 1.06684 1.09694 1.10284 1.13148 1.14186 1.23329 1.24748 1.52332 4.70254 4.75419 4.75923 5.79883 6.33404 7.25703 22.41412 22.53964 22.55655 22.59492 22.61202 41.51547 166.71177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br P O C C C C C H H H H H H H H H -0.013762 0.029880 1.096823 -0.644320 -0.713832 -0.701593 -0.430634 -0.450591 -0.902982 0.293690 0.321892 0.321904 0.283370 0.356995 0.352062 0.255942 0.275200 0.269954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br P O C C C C C -0.013762 0.029880 1.096823 -0.644320 -0.098250 -0.096319 -0.073639 -0.098528 -0.101886 0.00000 1.29620261e+00 -8.19001559e-01 3.72981946e-01 1.48274594e+02 -2.37380458e+00 1.03156701e+02 1.00029660e+01 -5.19407972e-01 8.14709089e+01 -14.6411 -6.7565 -5.1975 -0.0014 -0.0014 -0.0011 52.8975 82.1342 125.3467 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 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 52.8644 82.1006 125.3464 142.2365 150.3504 179.1289 195.6041 243.7340 267.6822 296.4240 325.4543 458.8251 500.4724 563.6840 578.6051 629.8629 676.2441 760.0716 831.9324 858.4717 874.2343 910.2037 943.0722 979.4035 1021.2469 1071.3432 1110.5612 1125.6007 1160.1585 1178.0054 1203.8251 1228.0093 1277.3769 1298.7388 1326.1539 1409.1969 1414.8989 1435.3865 1446.8226 3005.8871 3028.4533 3031.7408 3110.0935 3118.5997 3121.8290 3126.5497 3126.9091 3129.7596 7.9732 6.9801 5.5311 1.8452 1.6440 16.3385 4.5304 3.7715 4.5920 2.5355 2.2955 6.1537 4.3635 3.2721 6.5378 4.3049 4.2059 3.9662 1.6756 1.9034 3.3695 1.7533 1.4268 2.1733 3.2571 1.6060 1.0781 1.0802 1.1586 1.7733 1.2485 1.4368 1.4545 1.4199 1.1685 1.0771 1.0775 1.0484 1.0481 1.0314 1.0628 1.0617 1.0877 1.0919 1.1002 1.1001 1.1015 1.1023 0.0131 0.0277 0.0512 0.0220 0.0219 0.3089 0.1021 0.1320 0.1939 0.1313 0.1433 0.7633 0.6439 0.6126 1.2896 1.0063 1.1332 1.3500 0.6833 0.8265 1.5173 0.8558 0.7477 1.2283 2.0015 1.0860 0.7834 0.8064 0.9188 1.4499 1.0660 1.2766 1.3983 1.4111 1.2108 1.2602 1.2709 1.2726 1.2927 5.4909 5.7432 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