Gaussian 09 GINC-KIMIK2027 CBGUSER 000251274 EM64L-G09RevD.01 9-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 264.00859999999983 0 1 AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30168.inp" -scrdir="/scratch/" chk=000251274.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251274 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 7 9 10 12 13 14 14 7 8 16 17 18 19 11 20 21 10 22 23 24 25 26 27 28 13 29 30 31 32 15 33 34 1.9434 1.4517 1.4374 1.4411 1.4403 1.4601 1.3729 1.2059 1.5278 1.5323 1.1075 1.1099 1.1055 1.1091 1.5271 1.1087 1.1079 1.5316 1.1062 1.1069 1.1072 1.1048 1.0966 1.0955 1.0962 1.5302 1.1117 1.1045 1.1073 1.104 1.5018 1.1104 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 10 13 7 7 7 8 8 16 2 2 2 6 6 18 6 6 6 11 11 20 2 2 2 10 10 22 3 3 3 9 9 24 8 8 8 26 26 27 3 3 3 13 13 29 4 4 4 12 12 31 4 4 5 1 1 1 14 14 33 2 3 4 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 12 14 8 16 17 16 17 17 6 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 5 15 15 14 33 34 33 34 34 114.7725 116.2001 118.1138 111.7015 109.6526 109.0065 110.7764 110.5532 104.9201 103.288 107.8817 109.8033 113.262 112.8471 109.4609 111.5024 109.6817 109.912 109.4639 109.534 106.6236 109.0246 102.0971 111.7634 112.0541 112.608 108.8354 112.9611 100.4385 110.0952 112.4328 111.1334 109.2841 111.5504 111.2926 111.6586 107.4085 107.2263 107.4691 105.3154 112.4225 105.2341 111.7712 112.579 109.3238 108.9972 110.3863 101.666 111.4594 113.551 110.3476 123.0966 108.1603 128.7425 108.4267 108.4151 108.5849 112.229 110.8141 108.2827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 9 7 7 7 12 12 12 10 10 10 14 14 14 13 13 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 29 29 29 30 30 30 4 4 4 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 18 19 10 22 23 9 24 25 13 29 30 12 31 32 5 15 2 18 19 2 18 19 2 18 19 11 20 21 11 20 21 11 20 21 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 4 31 32 4 31 32 4 31 32 1 33 34 1 33 34 166.9163 -72.9118 46.3143 -90.1605 151.1477 34.9742 -69.3538 170.6818 55.5324 125.9802 4.0415 -114.8648 88.6169 -34.115 -151.2124 1.9375 -178.3174 173.5763 57.1567 -67.9176 -63.2266 -179.6462 55.2795 51.1148 -65.3047 169.621 178.2733 -60.3088 56.6095 55.7164 177.1343 -65.9474 -60.1548 61.2631 178.1814 59.6543 179.5981 -60.3074 -61.8901 58.0538 178.1482 -178.4631 -58.5193 61.5752 127.1921 -119.991 2.8719 -120.5443 -7.7274 115.1355 2.5514 115.3683 -121.7688 -149.9115 -27.8258 97.5475 -27.5521 94.5336 -140.0931 95.9507 -141.9637 -16.5904 101.7145 -18.0124 -139.2046 -78.5592 161.7139 40.5216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 8128 NPrTT= 39978 LenC2= 7550 LenP2D= 24549. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.54D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00193 0.00236 0.00253 0.00353 0.00392 0.00413 0.00798 0.00905 0.01113 0.01566 0.02453 0.03482 0.03555 0.04610 0.04726 0.04793 0.04965 0.05080 0.05390 0.05484 0.05524 0.05580 0.05664 0.05766 0.05840 0.05974 0.06197 0.06658 0.06766 0.07599 0.08327 0.08335 0.10872 0.11192 0.11272 0.11771 0.12138 0.12184 0.12262 0.13624 0.13670 0.13802 0.13953 0.14175 0.15592 0.15771 0.15990 0.16016 0.16052 0.16189 0.18089 0.19913 0.21752 0.21856 0.22376 0.23318 0.23405 0.24527 0.24927 0.25587 0.26591 0.27459 0.28884 0.29221 0.29762 0.29908 0.30011 0.31012 0.32181 0.32568 0.32616 0.32621 0.32690 0.32762 0.32827 0.32885 0.32938 0.32994 0.33046 0.33088 0.33260 0.33284 0.33602 0.33727 0.33836 0.34138 0.34168 0.34380 0.35167 0.38453 0.39997 0.41511 0.45667 0.52648 0.91413 RFO step: Lambda=-4.04139813D-09. 1 2 0.00103891 0.00000057 0.00000048 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.83102 2.78779 2.77135 2.78821 2.77425 2.82903 2.63048 2.36769 2.89445 2.92254 2.09276 2.09189 2.10377 2.10178 2.91774 2.09609 2.09640 2.92197 2.08633 2.10125 2.08314 2.09871 2.09027 2.08892 2.09045 2.91291 2.09403 2.08697 2.08367 2.07778 2.86158 2.07395 2.07381 1.99221 2.00106 2.02068 1.96487 1.89700 1.89734 1.91728 1.92090 1.86348 1.87450 1.91275 1.93003 1.93476 1.92477 1.88739 1.96272 1.91118 1.91061 1.90992 1.91010 1.85627 1.94520 1.84111 1.92335 1.90945 1.93771 1.90419 1.97107 1.82784 1.91600 1.91323 1.93341 1.89839 1.93662 1.94445 1.93698 1.88226 1.87842 1.88247 1.89974 1.94353 1.87278 1.92371 1.92220 1.90130 1.91964 1.90404 1.82308 1.93737 1.94602 1.93010 2.16843 1.92624 2.18848 1.90813 1.84442 1.84180 1.95887 1.93259 1.97121 -2.91299 -0.80988 1.26918 -1.40081 2.81175 0.75868 -1.26046 2.94190 0.90649 1.87467 -0.24956 -2.32874 1.42133 -0.70747 -2.77152 0.05710 -3.09432 -3.11269 1.08136 -1.00835 -0.98457 -3.07370 1.11977 1.03754 -1.05159 -3.14130 -3.13967 -1.01234 1.01637 1.02692 -3.12894 -1.10023 -1.02007 1.10725 3.13597 1.04616 -3.13953 -1.04152 -1.08188 1.01562 3.11362 -3.10958 -1.01209 1.08592 -3.04051 -1.00978 1.08531 -1.01123 1.01950 3.11459 1.09135 3.12208 -1.06602 -3.11636 -1.00748 1.15293 -0.98011 1.12877 -2.99401 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-0.00002 -0.00004 0.00001 -0.00053 -0.00053 -0.00055 -0.00052 -0.00052 -0.00055 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00010 -0.00001 0.00003 0.00004 0.00005 -0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00007 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00007 0.00000 -0.00001 0.00001 -0.00005 -0.00002 -0.00007 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00008 0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00054 -0.00059 -0.00060 -0.00045 -0.00044 -0.00044 0.00003 -0.00001 -0.00001 -0.00010 -0.00016 -0.00013 0.00007 0.00006 0.00005 0.00010 0.00008 -0.00055 -0.00053 -0.00053 -0.00050 -0.00048 -0.00049 -0.00050 -0.00048 -0.00049 0.00018 0.00017 0.00019 0.00011 0.00011 0.00012 0.00009 0.00009 0.00010 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00049 -0.00046 -0.00049 -0.00054 -0.00051 -0.00054 -0.00049 -0.00046 -0.00049 0.00000 -0.00002 0.00003 0.00006 0.00003 0.00008 0.00001 -0.00002 0.00003 -0.00045 -0.00045 -0.00047 -0.00047 -0.00047 -0.00049 3.83103 2.78780 2.77136 2.78823 2.77425 2.82905 2.63044 2.36770 2.89446 2.92255 2.09275 2.09190 2.10376 2.10177 2.91775 2.09609 2.09639 2.92196 2.08633 2.10126 2.08314 2.09870 2.09027 2.08892 2.09044 2.91291 2.09403 2.08697 2.08366 2.07779 2.86158 2.07395 2.07381 1.99221 2.00104 2.02068 1.96488 1.89704 1.89726 1.91728 1.92089 1.86350 1.87449 1.91276 1.93002 1.93472 1.92483 1.88738 1.96271 1.91118 1.91063 1.90993 1.91009 1.85627 1.94510 1.84110 1.92338 1.90949 1.93776 1.90419 1.97113 1.82783 1.91600 1.91324 1.93334 1.89840 1.93660 1.94443 1.93700 1.88228 1.87843 1.88246 1.89981 1.94354 1.87277 1.92372 1.92214 1.90128 1.91957 1.90404 1.82310 1.93741 1.94603 1.93011 2.16844 1.92627 2.18843 1.90805 1.84445 1.84183 1.95891 1.93259 1.97119 -2.91353 -0.81047 1.26859 -1.40126 2.81132 0.75824 -1.26043 2.94189 0.90648 1.87457 -0.24972 -2.32887 1.42140 -0.70741 -2.77147 0.05720 -3.09424 -3.11324 1.08083 -1.00889 -0.98507 -3.07418 1.11928 1.03704 -1.05207 3.14139 -3.13949 -1.01217 1.01656 1.02703 -3.12884 -1.10011 -1.01998 1.10734 3.13606 1.04617 -3.13952 -1.04153 -1.08187 1.01563 3.11363 -3.10957 -1.01208 1.08592 -3.04100 -1.01024 1.08482 -1.01177 1.01899 3.11405 1.09086 3.12162 -1.06651 -3.11636 -1.00750 1.15295 -0.98005 1.12881 -2.99393 1.11820 -3.05613 -0.89568 1.57129 -0.46935 -2.68989 -1.58028 2.66226 0.44171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003963 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 7 9 10 12 13 14 14 7 8 16 17 18 19 11 20 21 10 22 23 24 25 26 27 28 13 29 30 31 32 15 33 34 2.0273 1.4752 1.4665 1.4755 1.4681 1.4971 1.392 1.2529 1.5317 1.5465 1.1074 1.107 1.1133 1.1122 1.544 1.1092 1.1094 1.5462 1.104 1.1119 1.1023 1.1106 1.1061 1.1054 1.1062 1.5414 1.1081 1.1044 1.1026 1.0995 1.5143 1.0975 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 10 13 7 7 7 8 8 16 2 2 2 6 6 18 6 6 6 11 11 20 2 2 2 10 10 22 3 3 3 9 9 24 8 8 8 26 26 27 3 3 3 13 13 29 4 4 4 12 12 31 4 4 5 1 1 1 14 14 33 2 3 4 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 12 14 8 16 17 16 17 17 6 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 5 15 15 14 33 34 33 34 34 114.1454 114.6524 115.7763 112.5786 108.6901 108.7094 109.8519 110.0592 106.7697 107.401 109.5927 110.5828 110.8534 110.2814 108.1394 112.4555 109.5024 109.4699 109.4305 109.4405 106.3564 111.4519 105.4878 110.2 109.4035 111.0227 109.1023 112.9341 104.7275 109.7785 109.62 110.7761 108.7697 110.9603 111.4088 110.981 107.8456 107.6257 107.8577 108.8473 111.3564 107.3024 110.2204 110.1337 108.9362 109.9873 109.0937 104.455 111.0032 111.4986 110.5867 124.2417 110.3653 125.3904 109.3277 105.6778 105.5274 112.2348 110.7294 112.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 9 7 7 7 12 12 12 10 10 10 14 14 14 13 13 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 29 29 29 30 30 30 4 4 4 5 5 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 6 18 19 10 22 23 9 24 25 13 29 30 12 31 32 5 15 2 18 19 2 18 19 2 18 19 11 20 21 11 20 21 11 20 21 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 4 31 32 4 31 32 4 31 32 1 33 34 1 33 -166.9021 -46.4027 72.7189 -80.2603 161.1015 43.4693 -72.2188 168.5584 51.9381 107.4107 -14.299 -133.427 81.4364 -40.5353 -158.7965 3.2718 -177.2912 -178.3442 61.9576 -57.7744 -56.4116 -176.1098 64.1582 59.4467 -60.2515 180.0165 -179.8897 -58.0029 58.2337 58.8379 -179.2753 -63.0387 -58.4458 63.441 179.6776 59.9407 -179.8817 -59.6749 -61.9869 58.1906 178.3974 -178.166 -57.9884 62.2184 -174.2084 -57.856 62.1837 -57.9392 58.4131 178.4528 62.5297 178.882 -61.0783 -178.5544 -57.7243 66.0578 -56.1561 64.674 -171.5439 64.0674 -175.1025 -51.3204 90.0545 -26.866 -154.0927 -90.5165 152.5631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.00859999999983 AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087355 0.000000 6.006339 3.514707 0.000000 3.542543 4.876011 3.584231 0.000000 3.440569 3.694181 3.899527 2.268721 0.000000 4.242253 2.336890 5.138705 5.516047 4.638107 0.000000 3.726157 1.451696 3.897210 4.202583 3.216218 1.527776 0.000000 3.502098 3.730414 6.127059 5.692946 5.045804 1.532297 2.532451 0.000000 5.528572 1.437408 2.478887 4.347055 3.267078 3.671414 2.433571 4.941563 0.000000 6.148069 2.418139 1.441113 4.461777 4.147600 4.285041 3.212728 5.520475 1.531644 0.000000 4.775269 4.862656 7.411071 7.173240 6.563058 2.528879 3.889060 1.527070 6.190527 6.688142 0.000000 4.875802 3.769618 1.440251 2.434729 3.358059 4.827479 3.587461 5.490570 3.086525 2.446197 6.837067 0.000000 4.765207 4.581012 2.362212 1.460081 2.733794 5.721342 4.317318 6.236978 3.714804 3.499466 7.695251 1.530196 0.000000 2.806645 4.410702 4.138476 1.372872 1.205923 4.956221 3.641445 5.082821 4.074360 4.649332 6.597854 3.203395 2.430177 0.000000 1.943401 5.433632 5.517893 2.329240 2.444669 5.402895 4.377821 5.094956 5.374656 5.987519 6.512790 4.414766 3.710016 1.501790 0.000000 5.025758 2.597433 5.052624 5.958661 5.356850 1.107481 2.167648 2.185948 3.868230 4.120168 2.758268 4.850236 5.980100 5.621287 6.165789 0.000000 4.962768 2.485401 5.771736 6.312260 5.095960 1.109921 2.161141 2.184956 3.909645 4.744901 2.790677 5.650721 6.474116 5.605983 6.070648 1.758242 0.000000 3.207719 2.077268 4.374797 3.970756 2.540382 2.211386 1.105482 2.809949 2.780615 3.861182 4.244858 3.975634 4.320559 3.085976 3.709349 3.114247 2.579095 0.000000 3.474637 2.104384 3.270727 3.454174 3.094206 2.209065 1.109083 2.890172 2.610473 2.921921 4.278089 2.678836 3.543848 3.214139 4.004521 2.520127 3.104474 1.808071 0.000000 2.993660 4.029797 6.507737 5.608302 4.708552 2.172882 2.782213 1.108679 5.159770 5.969689 2.165500 5.826500 6.322198 4.775989 4.603435 3.099093 2.528892 2.604585 3.269534 0.000000 3.019089 4.085434 5.834181 5.132031 4.931298 2.175240 2.756062 1.107883 5.101437 5.456276 2.165806 4.994759 5.749105 4.723136 4.653238 2.565024 3.100943 3.098324 2.667842 1.777458 0.000000 6.427792 1.989059 3.238959 5.275410 3.944577 4.316557 3.254543 5.679257 1.106228 2.200470 6.832841 4.081808 4.581157 4.910274 6.217168 4.513394 4.290306 3.480952 3.641475 5.840474 5.988302 0.000000 4.938969 2.114512 2.538281 3.513836 2.235787 4.030509 2.570208 5.064327 1.106882 2.207847 6.454991 2.830264 3.014716 3.127315 4.490218 4.441070 4.346143 2.525722 2.626041 5.092145 5.134494 1.799880 0.000000 7.237482 3.186523 1.970010 5.353492 5.011808 5.187834 4.209815 6.510512 2.205936 1.107222 7.600587 3.289424 4.224241 5.589880 6.985431 4.936026 5.518184 4.834992 4.014299 6.976901 6.502107 2.373546 2.941168 0.000000 6.084562 2.421630 2.095580 4.835748 4.700243 3.782254 3.030169 4.998484 2.187855 1.104803 6.023399 2.695118 4.039681 5.055712 6.240759 3.376906 4.343746 3.923201 2.664070 5.625852 4.893627 2.917416 2.960259 1.804023 0.000000 5.442878 4.989409 7.910613 7.840716 6.944414 2.794835 4.223800 2.182789 6.391348 7.041535 1.096563 7.481585 8.314378 7.140791 7.108377 3.100297 2.602947 4.495937 4.839723 2.532780 3.090436 6.877287 6.713671 7.881767 6.433330 0.000000 4.771965 5.811417 8.184337 7.546174 7.067176 3.488222 4.703644 2.178793 7.086699 7.582277 1.095532 7.465677 8.228310 6.963946 6.645028 3.775997 3.795436 4.922772 4.987774 2.503869 2.507493 7.777878 7.242564 8.540059 6.930337 1.766767 0.000000 5.456280 5.039514 7.374936 7.511724 7.098904 2.801428 4.210933 2.183844 6.349854 6.620292 1.096180 6.861839 7.893408 7.107610 7.140956 2.576657 3.163094 4.800095 4.461857 3.091012 2.532786 7.007916 6.750059 7.473420 5.813965 1.765224 1.767145 0.000000 4.046780 3.093876 2.128796 2.508062 3.057339 3.787285 2.615625 4.380557 2.824441 2.515921 5.735943 1.111739 2.199863 2.912324 3.968249 3.875408 4.670958 3.078353 1.613515 4.740014 3.897303 3.920935 2.637301 3.562059 2.489785 6.391601 6.361129 5.802060 0.000000 5.415876 4.609202 2.032326 3.023391 4.371124 5.420544 4.371726 5.978825 4.029196 3.093237 7.217278 1.104541 2.204407 4.027056 5.059193 5.274562 6.330153 4.878478 3.358698 6.435107 5.340709 5.007137 3.905887 3.796151 3.085888 7.956944 7.794502 7.110658 1.807942 0.000000 5.216884 4.423560 2.412907 2.117615 2.437370 5.911615 4.413043 6.583639 3.342376 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AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919833 0.000000 6.275697 3.802946 0.000000 3.534767 5.990312 3.769028 0.000000 3.634756 4.852508 4.307660 2.338839 0.000000 8.892413 2.423602 5.972980 7.749652 6.075449 0.000000 7.575816 1.475236 4.533580 6.317226 4.809643 1.531677 0.000000 9.064694 3.824578 7.030887 8.512260 6.651923 1.546544 2.560633 0.000000 6.935421 1.466533 2.519093 4.651803 3.902986 3.762204 2.469211 5.014410 0.000000 6.811604 2.490021 1.475455 4.663486 4.455755 4.575078 3.189592 5.666090 1.546241 0.000000 10.516754 4.991849 8.440653 9.966295 8.043437 2.569028 3.936338 1.544001 6.310886 7.036954 0.000000 4.835995 4.490920 1.468068 2.488937 3.278356 6.438214 4.918244 7.306477 3.144121 2.477737 8.795034 0.000000 4.776244 4.932109 2.448134 1.497060 2.766517 6.966134 5.519306 7.924406 3.496475 3.429418 9.357425 1.541447 0.000000 2.904315 5.823529 4.444446 1.391989 1.252926 7.227556 5.885122 7.816656 4.688109 4.966356 9.241400 3.168901 2.447697 0.000000 2.027290 7.249551 5.823408 2.387002 2.461805 8.451244 7.163388 8.865944 6.174769 6.400134 10.268221 4.446092 3.776351 1.514283 0.000000 9.715607 2.620413 6.149868 8.386273 6.908063 1.107438 2.158604 2.186653 4.058945 4.692206 2.809788 6.835144 7.455707 8.006466 9.298067 0.000000 9.169636 2.645699 6.363539 7.853286 6.088026 1.106983 2.158517 2.188975 3.943148 5.047648 2.809741 6.797760 7.091978 7.285245 8.504849 1.777427 0.000000 6.733446 2.125355 4.631089 5.701844 3.931771 2.190754 1.113267 2.843239 2.636282 3.506782 4.271286 4.687508 5.124888 5.078769 6.270126 3.093849 2.512274 0.000000 7.452533 2.137055 4.362363 6.439103 5.126154 2.182672 1.112212 2.800688 2.851136 3.001911 4.240378 4.762264 5.648957 6.084254 7.319344 2.529256 3.088477 1.802040 0.000000 8.381373 4.144717 7.121771 8.098916 6.075272 2.183463 2.793030 1.109204 5.131104 5.872789 2.180302 7.178665 7.691201 7.257397 8.184925 3.100596 2.544857 2.620019 3.122699 0.000000 8.979501 4.127877 6.932732 8.618539 6.898797 2.183167 2.794399 1.109369 5.220585 5.571351 2.180554 7.216114 8.029005 7.983297 9.009020 2.538913 3.101930 3.183964 2.574564 1.775975 0.000000 7.535181 2.057750 2.760173 4.826644 4.352925 4.429562 3.353584 5.811652 1.104040 2.178081 6.983522 3.535749 3.541929 5.034418 6.544294 4.617272 4.406236 3.543770 3.855468 5.964927 6.121424 0.000000 6.023500 2.124446 2.823706 3.911442 2.830860 3.981935 2.623721 5.040413 1.111936 2.204730 6.403922 2.893420 3.019130 3.721651 5.179858 4.542068 4.077444 2.300580 3.085032 4.912614 5.305176 1.805215 0.000000 7.866087 2.729282 2.054047 5.624264 5.532410 4.783492 3.612353 5.962257 2.179613 1.102349 7.213208 3.363480 4.292736 6.027318 7.469110 4.641107 5.289420 4.193689 3.370623 6.353222 5.825001 2.498540 3.109827 0.000000 6.455848 2.784188 2.125873 4.896790 4.478572 4.369816 2.944474 5.206797 2.200575 1.110587 6.648193 2.687465 3.903923 5.023596 6.346966 4.552622 5.030236 3.227103 2.421190 5.380667 4.939579 3.105878 2.566001 1.799006 0.000000 10.775763 5.149684 8.766312 10.085019 8.085283 2.834393 4.258224 2.197571 6.466471 7.397387 1.106122 9.102692 9.493943 9.319702 10.340836 3.173212 2.623510 4.478349 4.803887 2.544831 3.106835 7.017736 6.506200 7.604324 7.139386 0.000000 10.801091 5.941337 9.222912 10.588228 8.598084 3.533609 4.756477 2.202695 7.194286 7.844562 1.105411 9.477915 10.085410 9.781513 10.698989 3.825006 3.827028 4.969196 4.926970 2.526772 2.525730 7.935686 7.203774 8.070550 7.344826 1.787415 0.000000 11.250797 5.134487 8.611859 10.508986 8.724413 2.832659 4.258355 2.197903 6.536874 7.158250 1.106216 9.132123 9.770559 9.898622 11.008611 2.621370 3.167399 4.831550 4.464927 3.106904 2.546938 7.150307 6.808269 7.165240 6.810963 1.785563 1.787628 0.000000 4.311317 4.192574 2.137284 2.714030 2.757344 5.824053 4.297062 6.520322 3.038077 2.523203 8.041561 1.108113 2.187401 2.891971 4.129633 6.331269 6.245261 3.938638 4.082785 6.307545 6.395527 3.721131 2.573847 3.557488 2.337441 8.388936 8.646798 8.455682 0.000000 4.748181 5.484035 2.083090 2.774803 4.036720 7.377229 5.850645 8.169085 4.178129 3.266719 9.677910 1.104376 2.183491 3.648081 4.670663 7.733552 7.811249 5.646290 5.552875 8.045854 7.972946 4.550212 3.984202 3.994923 3.331303 10.052847 10.313453 9.994166 1.800508 0.000000 5.296011 4.250825 2.697219 2.130005 2.480407 6.284842 4.931773 7.324478 2.872012 3.282500 8.688942 2.193223 1.102630 2.595830 4.050968 6.805059 6.277315 4.514627 5.261702 7.091382 7.563037 2.787806 2.314158 4.144633 3.882483 8.726844 9.466163 9.115540 2.570191 3.103090 0.000000 5.480257 5.636990 2.770045 2.066855 3.777535 7.818083 6.394857 8.866461 4.173034 3.990449 10.274035 2.197098 1.099516 3.292823 4.439435 8.219012 7.916164 6.096301 6.520882 8.693769 8.971185 3.984155 3.889964 4.662669 4.610308 10.393638 11.045312 10.627295 3.106275 2.489840 1.810337 0.000000 2.552812 7.995465 6.204050 2.489402 3.311681 9.369433 8.048353 9.868738 6.814744 6.975896 11.275763 4.826936 3.974741 2.180658 1.097486 10.175895 9.396605 7.203352 8.207973 9.220769 10.016128 7.057085 5.882171 8.000184 7.025216 11.328929 11.742250 11.988997 4.737073 4.907376 4.373513 4.384323 0.000000 2.550561 7.494001 6.583104 3.296119 2.666439 8.458739 7.299066 8.772680 6.563404 6.987104 10.096479 5.275408 4.571976 2.161891 1.097414 9.384303 8.423550 6.312198 7.554381 7.992942 9.002336 6.945093 5.496687 8.073164 6.909998 10.091728 10.474966 10.913437 4.842450 5.624783 4.628275 5.292589 1.829680 0.000000 0.4976645 0.1412708 0.1187675 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= 188 188 188 188 188 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8128 NPrTT= 39978 LenC2= 7105 LenP2D= 22434. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 4.21D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -705.482242075887 -705.454233724915 0.028008350972 -705.676258575713 -0.222024850797 -705.668776252814 0.007482322898 -705.772078675292 -0.103302422478 -705.793034773379 -0.020956098087 -705.793980278619 -0.000945505240 -705.794099252305 -0.000118973686 -705.794105128776 -0.000005876471 -705.794105774845 -0.000000646069 -705.794105819945 -0.000000045100 -705.794105823267 -0.000000003322 -705.794105823922 -0.000000000655 -705.794105824005 -0.000000000083 -705.794105824040 -0.000000000035 -705.794105824 15 6.944560957183e+02 -3.783741784394e+03 1.314248511093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757444. IVT= 128049 IEndB= 128049 NGot= 939524096 MDV= 778196058 LenX= 778196058 LenY= 778159896 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.42142502e-01 3.27624668e-01 4.57752105e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015547323 0.008426116 0.012716060 -0.014892019 -0.004018267 0.003096038 0.011834779 0.003523157 -0.013381647 0.014226019 0.011846495 0.013829862 -0.036361492 -0.051888296 -0.029352978 0.003505610 0.000395775 0.004552827 -0.015445929 -0.005200475 -0.005968438 -0.002271006 0.000454398 0.002400266 -0.007291773 -0.010553720 -0.008234138 0.005083921 -0.001645032 -0.018695235 -0.002100074 0.001793022 0.004594066 0.004003232 0.004781789 -0.007992262 0.011512247 0.003645077 0.000365604 0.033720818 0.037337327 0.026969089 0.026256911 -0.014409412 0.010354206 0.002492120 0.001392457 0.000119558 0.003417074 -0.001032844 0.001362753 0.001217590 0.002401412 0.005383815 -0.003524933 0.002217549 0.007054737 0.000017966 0.000140484 -0.000625959 0.000458202 0.000478442 -0.000120069 0.006783470 0.001133064 -0.003973468 0.000751997 0.000676238 -0.002567585 -0.007792351 -0.000865116 0.002324806 -0.006080922 -0.001145939 0.001357657 -0.004037312 -0.004964410 -0.000889846 -0.000182697 0.002060720 0.006751939 -0.001162083 0.005318350 -0.003958503 0.007216399 0.000483546 -0.001781619 0.002037577 0.001843117 0.007781802 -0.002871986 0.003901605 -0.000109451 -0.002899945 -0.000625882 -0.005723100 -0.007380659 -0.001990991 -0.004882141 -0.004693430 0.004090241 -0.002758648 0.051888296 0.011166583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.823270128603 -705.823350541224 -0.000080412621 -705.823350624672 -0.000000083448 -705.823350651215 -0.000000026543 -705.823350681075 -0.000000029860 -705.823350685832 -0.000000004757 -705.823350686118 -0.000000000286 -705.823350686135 -0.000000000017 -705.823350686107 0.000000000028 -705.823350686 9 6.936158430168e+02 -3.594900178050e+03 1.220209578256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757444. IVT= 128049 IEndB= 128049 NGot= 939524096 MDV= 778196058 LenX= 778196058 LenY= 778159896 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831318 -18.787664 -18.774565 -18.758801 -10.058072 -9.980442 -9.968978 -9.958420 -9.946107 -9.939893 -9.937057 -9.892502 -9.886905 -9.880475 -1.033252 -0.956415 -0.941208 -0.924527 -0.777326 -0.721558 -0.715713 -0.682750 -0.663113 -0.636932 -0.596128 -0.565300 -0.536228 -0.521868 -0.517036 -0.480092 -0.460062 -0.448667 -0.440841 -0.428561 -0.425537 -0.419768 -0.407582 -0.400065 -0.393787 -0.378844 -0.378540 -0.367592 -0.355253 -0.347742 -0.344258 -0.334369 -0.316201 -0.310745 -0.293099 -0.288446 -0.285450 -0.278959 -0.270917 -0.269466 -0.260338 -0.258837 -0.249273 -0.226388 -0.195201 -0.112687 -0.031532 0.004802 0.034934 0.041154 0.045502 0.052979 0.075563 0.079600 0.085992 0.095866 0.106076 0.108241 0.117703 0.127272 0.130684 0.135198 0.136472 0.143372 0.145313 0.148308 0.155967 0.159710 0.170108 0.176639 0.179430 0.184005 0.189081 0.192611 0.198118 0.204772 0.212191 0.218454 0.221157 0.240938 0.243219 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0.04836 -0.20267 0.29313 0.06258 -0.01005 -0.03971 0.10581 -0.72345 -1.55834 1.02071 1.18117 0.62001 -0.63212 -0.01724 -0.09375 -0.07394 0.06154 -0.03228 0.06472 -0.41611 -0.19014 -0.08705 0.30862 -0.06175 -0.03177 -0.28146 -0.00159 0.10828 -0.02206 -0.17390 -0.08847 0.02243 -0.00049 0.00916 -0.13302 0.00999 0.00842 -0.00199 0.00006 0.00021 0.01279 -0.03908 -0.00671 -0.00251 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21603 0.77020 1.35919 0.95520 1.32658 0.54795 0.20966 0.52100 0.02425 0.02234 0.02470 1.13240 0.85937 0.94528 0.91354 1.02420 1.27213 1.10888 0.27622 0.43147 0.30929 1.13240 0.85939 0.94585 0.90638 0.94575 1.35037 1.10917 0.16685 0.50031 0.35235 1.13243 0.85926 0.95538 0.89050 1.18258 1.24144 0.98385 0.38185 0.46755 0.14541 1.13255 0.85914 0.97726 0.86105 1.06168 1.01218 1.29734 0.21629 0.37299 0.44029 1.17429 0.81423 0.72697 0.60835 0.86190 0.91352 0.88850 0.07328 0.18136 0.12569 1.17444 0.81416 0.74540 0.61315 0.91752 0.89448 0.76318 0.10597 0.15465 0.08176 1.17430 0.81433 0.72411 0.60570 0.86906 0.90278 0.87880 0.08571 0.16499 0.12641 1.17442 0.81415 0.74817 0.60046 0.72430 0.91276 0.95045 0.06568 0.13611 0.16924 1.17446 0.81416 0.75246 0.59042 0.71431 0.91725 0.94414 0.05932 0.12063 0.21656 1.17426 0.81437 0.72547 0.68334 0.86708 0.91638 0.91606 0.13767 0.22696 0.22380 1.17441 0.81420 0.74847 0.60553 0.85304 0.89912 0.83910 0.09541 0.11349 0.13778 1.17448 0.81408 0.75703 0.61515 0.85382 0.92957 0.78940 0.14170 0.10431 0.11856 1.17465 0.81407 0.81140 0.20100 0.88205 0.73036 0.82585 0.02025 0.17656 0.00828 1.17439 0.81413 0.72481 0.87921 0.93864 0.75176 0.92641 0.20877 0.13924 0.20967 0.51143 0.28285 0.51174 0.28140 0.51398 0.29540 0.51671 0.30147 0.51368 0.29214 0.51382 0.29469 0.51532 0.25463 0.51382 0.27907 0.51463 0.24493 0.51580 0.28958 0.51073 0.27714 0.51125 0.27317 0.51070 0.27795 0.51319 0.26735 0.51490 0.24785 0.51114 0.24378 0.51405 0.23788 0.50484 0.18922 0.50427 0.18983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.022891 -0.272782 -0.268821 -0.240248 -0.230766 -0.368080 -0.264716 -0.346194 -0.295727 -0.303693 -0.685406 -0.280542 -0.298081 0.355528 -0.767016 0.205718 0.206859 0.190614 0.181821 0.194186 0.191487 0.230048 0.207111 0.240435 0.194610 0.212123 0.215580 0.211352 0.219462 0.237250 0.245085 0.248077 0.305935 0.305898 0.00000 4.44683988e-01 -1.80525288e-01 3.87718655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1303 -0.4588 0.9855 1.5682 -100.5800 -97.5303 -107.6601 -10.1238 -3.7777 -1.3669 1.3435 4.3932 -5.7366 -10.1238 -3.7777 -1.3669 97.6677 -28.0075 -46.6340 41.5634 -19.6071 -2.8495 34.0012 -24.9025 -15.3684 -6.5927 -7499.9996 -515.0754 -2097.6125 87.7472 -234.9372 230.3657 -29.6669 -175.8148 -27.3832 -1270.3230 -1583.1344 -400.4763 -80.7315 -27.1567 30.8247 0 -705.8233507 3.5E-9 4.725E-6 0.9988265,3.266224,-4.2650505,-7.5268064,-2.8086064,-1.0162783 C01 [X(C10H19Br1O4)] 0.444684 -0.1805253 0.3877187 @ -0.000002269 -0.000000226 -0.000003344 0.000003094 0.000003980 0.000001205 0.000005673 -0.000000020 0.000005322 -0.000006024 0.000000236 0.000018553 0.000000428 -0.000007488 0.000004604 -0.000005390 0.000003661 -0.000001364 0.000002878 0.000002382 0.000000507 0.000003378 -0.000000209 0.000000677 0.000007521 0.000002289 -0.000003430 -0.000014355 -0.000001079 0.000000662 -0.000005130 -0.000000974 -0.000001723 0.000007036 -0.000004493 0.000002821 -0.000008611 -0.000000668 -0.000010942 0.000005628 0.000020752 -0.000016609 -0.000002246 -0.000006110 0.000002738 -0.000000815 0.000001468 0.000002094 0.000002569 -0.000003700 -0.000004139 -0.000003566 0.000001198 -0.000000014 0.000002685 -0.000004942 -0.000003570 0.000000580 0.000000608 -0.000000167 -0.000003174 -0.000001305 0.000000112 -0.000004313 0.000002062 0.000000177 0.000003140 -0.000000877 0.000001505 -0.000000337 -0.000000749 -0.000002370 0.000002273 -0.000003664 0.000001396 0.000000783 -0.000000205 -0.000002251 0.000001103 0.000001085 -0.000003786 0.000000504 -0.000000357 0.000000684 -0.000001602 0.000001251 0.000002028 0.000001731 -0.000000005 0.000000383 0.000001816 -0.000000173 0.000002530 0.000002817 0.000000209 -0.000000081 0.000002099 -0.000004139 0.000004429 0.000000094 0.000000205 0.000001362 264.00859999999983 AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000251274 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.00859999999983 0 1 AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31892.inp" -scrdir="/scratch/" chk=000251274-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 000251274 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000051 0.107238 0.029527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.2513947592 189 431 189 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.00859999999983 AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919833 0.000000 6.275696 3.802946 0.000000 3.534766 5.990313 3.769027 0.000000 3.634756 4.852509 4.307661 2.338839 0.000000 8.892414 2.423602 5.972981 7.749652 6.075450 0.000000 7.575815 1.475236 4.533580 6.317226 4.809643 1.531677 0.000000 9.064694 3.824578 7.030887 8.512261 6.651924 1.546544 2.560634 0.000000 6.935421 1.466534 2.519093 4.651803 3.902986 3.762205 2.469211 5.014410 0.000000 6.811604 2.490021 1.475455 4.663486 4.455755 4.575079 3.189592 5.666090 1.546242 0.000000 10.516755 4.991849 8.440654 9.966295 8.043437 2.569028 3.936338 1.544001 6.310886 7.036954 0.000000 4.835995 4.490921 1.468068 2.488937 3.278356 6.438214 4.918244 7.306478 3.144121 2.477737 8.795035 0.000000 4.776244 4.932109 2.448134 1.497060 2.766517 6.966135 5.519306 7.924406 3.496475 3.429418 9.357426 1.541447 0.000000 2.904314 5.823529 4.444446 1.391989 1.252926 7.227557 5.885122 7.816657 4.688109 4.966356 9.241401 3.168901 2.447697 0.000000 2.027290 7.249551 5.823407 2.387001 2.461804 8.451244 7.163387 8.865944 6.174769 6.400134 10.268221 4.446091 3.776351 1.514282 0.000000 9.715607 2.620413 6.149868 8.386273 6.908063 1.107438 2.158604 2.186653 4.058945 4.692205 2.809788 6.835144 7.455706 8.006466 9.298066 0.000000 9.169636 2.645699 6.363539 7.853286 6.088026 1.106983 2.158517 2.188975 3.943148 5.047648 2.809740 6.797760 7.091978 7.285245 8.504849 1.777427 0.000000 6.733446 2.125355 4.631088 5.701844 3.931771 2.190754 1.113267 2.843239 2.636282 3.506782 4.271286 4.687508 5.124888 5.078770 6.270125 3.093849 2.512274 0.000000 7.452533 2.137055 4.362363 6.439102 5.126154 2.182672 1.112212 2.800689 2.851136 3.001910 4.240379 4.762264 5.648957 6.084254 7.319344 2.529256 3.088477 1.802040 0.000000 8.381373 4.144718 7.121771 8.098916 6.075272 2.183464 2.793031 1.109204 5.131104 5.872789 2.180303 7.178665 7.691201 7.257397 8.184924 3.100596 2.544857 2.620019 3.122699 0.000000 8.979501 4.127878 6.932733 8.618540 6.898798 2.183167 2.794399 1.109369 5.220585 5.571351 2.180555 7.216115 8.029006 7.983298 9.009020 2.538914 3.101931 3.183965 2.574565 1.775975 0.000000 7.535181 2.057750 2.760173 4.826645 4.352925 4.429562 3.353583 5.811652 1.104039 2.178081 6.983521 3.535749 3.541929 5.034419 6.544294 4.617272 4.406235 3.543770 3.855467 5.964927 6.121424 0.000000 6.023499 2.124446 2.823706 3.911442 2.830860 3.981936 2.623721 5.040413 1.111937 2.204731 6.403922 2.893420 3.019130 3.721651 5.179857 4.542068 4.077444 2.300580 3.085032 4.912614 5.305177 1.805215 0.000000 7.866087 2.729282 2.054047 5.624264 5.532411 4.783492 3.612353 5.962257 2.179613 1.102349 7.213208 3.363480 4.292736 6.027318 7.469110 4.641107 5.289420 4.193689 3.370622 6.353222 5.825001 2.498539 3.109827 0.000000 6.455848 2.784189 2.125873 4.896789 4.478572 4.369816 2.944473 5.206797 2.200575 1.110587 6.648193 2.687465 3.903923 5.023595 6.346965 4.552622 5.030236 3.227102 2.421190 5.380667 4.939579 3.105878 2.566000 1.799007 0.000000 10.775763 5.149684 8.766313 10.085020 8.085283 2.834393 4.258225 2.197572 6.466471 7.397388 1.106122 9.102693 9.493944 9.319703 10.340836 3.173213 2.623510 4.478350 4.803888 2.544832 3.106835 7.017737 6.506201 7.604324 7.139387 0.000000 10.801091 5.941337 9.222912 10.588228 8.598084 3.533608 4.756477 2.202695 7.194286 7.844562 1.105411 9.477915 10.085410 9.781514 10.698989 3.825006 3.827028 4.969197 4.926971 2.526772 2.525730 7.935686 7.203774 8.070550 7.344826 1.787415 0.000000 11.250797 5.134487 8.611859 10.508986 8.724414 2.832659 4.258355 2.197903 6.536874 7.158250 1.106217 9.132124 9.770560 9.898623 11.008611 2.621370 3.167400 4.831550 4.464928 3.106904 2.546938 7.150307 6.808270 7.165241 6.810963 1.785563 1.787627 0.000000 4.311316 4.192574 2.137285 2.714030 2.757344 5.824054 4.297062 6.520322 3.038077 2.523204 8.041561 1.108114 2.187401 2.891971 4.129632 6.331269 6.245261 3.938638 4.082785 6.307545 6.395528 3.721131 2.573847 3.557489 2.337441 8.388937 8.646798 8.455683 0.000000 4.748181 5.484035 2.083090 2.774803 4.036721 7.377229 5.850645 8.169085 4.178128 3.266719 9.677910 1.104376 2.183491 3.648082 4.670663 7.733552 7.811249 5.646290 5.552874 8.045854 7.972946 4.550212 3.984202 3.994923 3.331303 10.052847 10.313453 9.994167 1.800508 0.000000 5.296010 4.250826 2.697219 2.130005 2.480407 6.284843 4.931773 7.324479 2.872013 3.282500 8.688943 2.193223 1.102630 2.595830 4.050967 6.805059 6.277315 4.514627 5.261702 7.091383 7.563038 2.787807 2.314159 4.144633 3.882484 8.726845 9.466164 9.115541 2.570192 3.103090 0.000000 5.480256 5.636990 2.770044 2.066855 3.777534 7.818083 6.394856 8.866461 4.173034 3.990449 10.274034 2.197098 1.099515 3.292823 4.439434 8.219011 7.916163 6.096300 6.520881 8.693768 8.971185 3.984155 3.889963 4.662669 4.610307 10.393638 11.045312 10.627295 3.106275 2.489840 1.810336 0.000000 2.552811 7.995465 6.204050 2.489402 3.311681 9.369434 8.048353 9.868738 6.814744 6.975896 11.275763 4.826936 3.974742 2.180658 1.097486 10.175895 9.396605 7.203352 8.207973 9.220768 10.016128 7.057086 5.882170 8.000184 7.025215 11.328929 11.742250 11.988997 4.737073 4.907377 4.373513 4.384323 0.000000 2.550561 7.494001 6.583104 3.296119 2.666438 8.458739 7.299065 8.772680 6.563404 6.987104 10.096478 5.275407 4.571976 2.161890 1.097415 9.384302 8.423549 6.312198 7.554381 7.992941 9.002336 6.945093 5.496686 8.073164 6.909998 10.091728 10.474966 10.913437 4.842449 5.624783 4.628275 5.292588 1.829680 0.000000 C10H19BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.00859999999983 AuxInfo=1/0/N:11,8,6,7,9,10,12,13,15,14,1,5,2,3,4/CRV:10.3,12.1/rA:34BrOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2;s3s9;s8;s3;s4s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4976645 0.1412708 0.1187675 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= 8128 NPrTT= 39978 LenC2= 7105 LenP2D= 22434. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 4.21D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -705.521437370042 -705.473596008765 0.047841361278 -705.656786012711 -0.183190003947 -705.246364492513 0.410421520198 -705.791853072972 -0.545488580460 -705.820410338268 -0.028557265295 -705.823223920596 -0.002813582328 -705.823294966426 -0.000071045829 -705.823303720591 -0.000008754165 -705.823304413650 -0.000000693060 -705.823304482031 -0.000000068380 -705.823304488275 -0.000000006245 -705.823304489487 -0.000000001212 -705.823304489634 -0.000000000147 -705.823304489652 -0.000000000018 -705.823304490 15 6.936160136349e+02 -3.594900314904e+03 1.220209602020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757760. IVT= 128365 IEndB= 128365 NGot= 939524096 MDV= 778195742 LenX= 778195742 LenY= 778159580 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523563 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164639517. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.67D-15 1.00D-09 XBig12= 1.45D+02 3.78D+00. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.67D-15 1.00D-09 XBig12= 1.03D+02 2.99D+00. 102 vectors produced by pass 2 Test12= 7.67D-15 1.00D-09 XBig12= 2.60D-01 4.95D-02. 102 vectors produced by pass 3 Test12= 7.67D-15 1.00D-09 XBig12= 1.13D-04 1.05D-03. 50 vectors produced by pass 4 Test12= 7.67D-15 1.00D-09 XBig12= 9.35D-09 1.04D-05. 5 vectors produced by pass 5 Test12= 7.67D-15 1.00D-09 XBig12= 4.36D-13 5.76D-08. 1 vectors produced by pass 6 Test12= 7.67D-15 1.00D-09 XBig12= 1.54D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.288 -0.732 137.773 5.259 6.075 118.646 223.106 -3.647 216.595 17.782 12.387 202.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.200S Fri Feb 9 13:30:57 2018 -18.83132 -18.78767 -18.77457 -18.75879 -10.05807 -9.98045 -9.96897 -9.95842 -9.94610 -9.93989 -9.93705 -9.89249 -9.88690 -9.88047 -1.03325 -0.95642 -0.94121 -0.92452 -0.77734 -0.72155 -0.71571 -0.68275 -0.66311 -0.63693 -0.59613 -0.56530 -0.53623 -0.52187 -0.51703 -0.48009 -0.46006 -0.44867 -0.44084 -0.42856 -0.42554 -0.41977 -0.40758 -0.40006 -0.39379 -0.37884 -0.37854 -0.36759 -0.35525 -0.34775 -0.34425 -0.33436 -0.31620 -0.31074 -0.29310 -0.28845 -0.28545 -0.27896 -0.27092 -0.26948 -0.26034 -0.25885 -0.24928 -0.22639 -0.19519 -0.11269 -0.03153 0.00481 0.03492 0.04110 0.04551 0.05298 0.07556 0.07960 0.08600 0.09587 0.10608 0.10824 0.11770 0.12728 0.13069 0.13520 0.13647 0.14338 0.14531 0.14831 0.15597 0.15971 0.17010 0.17664 0.17943 0.18401 0.18909 0.19261 0.19812 0.20477 0.21220 0.21845 0.22116 0.24094 0.24322 0.25441 0.26241 0.26702 0.27051 0.27665 0.28158 0.29842 0.30018 0.30159 0.30303 0.31667 0.31920 0.32747 0.34130 0.34721 0.35542 0.36506 0.37121 0.38252 0.39080 0.39679 0.40608 0.41063 0.42619 0.43478 0.44840 0.45193 0.47078 0.47497 0.48269 0.48743 0.50539 0.51552 0.54400 0.61794 0.65798 0.69371 0.74395 0.76409 0.78295 0.79814 0.80557 0.82905 0.85409 0.85623 0.86765 0.89634 0.90747 0.93171 0.93791 0.94356 0.94960 0.97700 0.98908 0.99704 1.01382 1.03514 1.04937 1.08192 1.08408 1.08713 1.09398 1.10758 1.13058 1.14707 1.15711 1.16802 1.18164 1.18739 1.21870 1.24069 1.28057 1.29480 1.38019 1.42557 1.62411 1.67390 1.69626 1.73901 6.15905 22.33852 22.44276 22.47321 22.50655 22.55550 22.57557 22.58636 22.61232 22.64220 22.66615 41.47734 41.49904 41.51221 41.53921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.022837 -0.272807 -0.268878 -0.240297 -0.230767 -0.367987 -0.264762 -0.346053 -0.295780 -0.303530 -0.685477 -0.280449 -0.298000 0.355547 -0.766953 0.205684 0.206832 0.190614 0.181830 0.194138 0.191441 0.230076 0.207108 0.240364 0.194584 0.212130 0.215590 0.211356 0.219412 0.237236 0.245076 0.248043 0.305935 0.305903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O O O C C C C C C C C C C 0.022837 -0.272807 -0.268878 -0.240297 -0.230767 0.044530 0.107683 0.039526 0.141404 0.131419 -0.046400 0.176198 0.195120 0.355547 -0.155115 0.00000 -5.06346263e-01 -2.84643694e-01 2.07804095e-01 1.56287849e+02 -7.32137555e-01 1.37772577e+02 5.25870999e+00 6.07469902e+00 1.18645937e+02 -13.5342 -12.3793 -5.2193 -0.0005 -0.0004 0.0001 4.8865 9.3083 19.7955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -11.0474 7.8413 19.4471 31.6303 34.7231 44.0822 71.0578 87.3837 100.3963 101.7844 109.5497 153.8899 163.4850 230.1406 233.1990 266.7667 272.6095 304.4218 325.8069 336.1805 386.6566 432.4101 452.9954 521.5596 536.4921 643.4294 722.9135 740.0719 767.3006 799.3691 805.2262 811.3552 867.9734 874.7067 897.9840 908.2442 930.6411 948.4409 1019.0241 1023.2128 1037.3449 1052.7175 1059.2091 1077.7174 1084.1590 1110.3216 1123.3612 1140.3854 1157.0664 1206.5032 1212.9700 1220.2822 1234.7200 1244.8644 1268.7755 1271.7078 1279.7698 1283.1307 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