Gaussian 09 GINC-KIMIK2029 CBGUSER 000179821 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.84329999999994 0 1 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-466.inp" -scrdir="/scratch/" chk=000179821.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 000179821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 79 32 16 14 14 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 12 12 12 8 9 10 11 12 11 8 9 11 9 10 10 13 14 15 1.8239 1.8074 1.8273 1.7736 1.7999 1.1895 1.412 1.4122 1.4682 1.338 1.3935 1.3921 1.0989 1.0995 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 9 1 1 6 2 2 6 3 3 7 4 4 5 4 4 4 13 13 14 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 11 10 6 10 10 6 7 7 7 8 8 5 6 6 13 14 15 14 15 15 101.6851 104.9568 126.6515 128.363 105.5361 117.6556 135.707 106.6231 122.3443 125.264 112.3517 115.4647 134.0148 110.5204 127.4261 109.718 122.8557 110.6299 109.3989 112.8807 108.7156 107.5561 107.5288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 9 9 11 11 8 8 11 11 8 8 9 9 10 10 9 9 1 1 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 9 9 10 10 10 10 10 10 5 6 13 14 15 1 10 1 10 2 7 2 7 4 5 4 5 2 6 3 8 3 7 3 7 -2.0847 178.0904 -107.751 132.5094 12.8271 -177.7696 1.0702 0.4072 179.2471 176.7729 -1.0388 -1.3616 -179.1733 96.6392 -83.1952 -85.6074 94.5581 -177.1794 0.5564 -179.9637 0.1643 -2.1099 177.7294 179.3617 -0.799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 3160 NPrTT= 14921 LenC2= 3024 LenP2D= 10389. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00160 0.00764 0.01761 0.01843 0.02054 0.02248 0.03900 0.04519 0.05790 0.10152 0.10277 0.11164 0.15115 0.15974 0.19699 0.20298 0.22351 0.22586 0.23429 0.24565 0.24954 0.25157 0.25305 0.25599 0.26321 0.26423 0.27726 0.33116 0.33420 0.33766 0.34242 0.35666 0.41572 0.43295 0.46953 0.53360 0.59177 1.04125 RFO step: Lambda=-5.06679483D-08. 1 2 0.00128430 0.00000094 0.00000065 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.59904 3.61901 3.61429 3.44707 3.56306 2.35006 2.69389 2.66986 2.75210 2.51702 2.63544 2.63127 2.07626 2.07649 2.08118 1.73260 1.84107 2.18005 2.25913 1.84975 2.15435 2.28406 1.84318 2.16007 2.16486 1.95425 2.12748 2.21952 1.93617 2.20333 1.94423 2.13419 1.89553 1.87748 1.87987 1.94107 1.93555 1.93197 -0.11833 3.08019 -1.95490 2.22564 0.14250 3.10650 0.01976 -0.11078 3.08566 3.04199 -0.00689 -0.01922 -3.06810 2.10708 -0.98021 -1.12901 2.06689 -3.05759 -0.00901 -3.11327 0.02236 0.02778 -3.10747 3.10883 -0.02641 0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00018 -0.00011 0.00011 -0.00017 -0.00004 -0.00002 0.00004 0.00017 0.00020 0.00003 0.00003 -0.00010 0.00002 0.00002 -0.00002 -0.00007 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00006 0.00025 -0.00018 -0.00002 -0.00022 0.00019 0.00003 0.00006 0.00005 -0.00010 -0.00009 0.00009 0.00014 -0.00002 -0.00002 -0.00009 0.00053 0.00048 -0.00107 -0.00105 -0.00107 -0.00050 -0.00013 -0.00152 -0.00115 0.00076 0.00016 0.00184 0.00125 0.00016 0.00010 -0.00113 -0.00118 -0.00074 -0.00012 0.00004 0.00003 0.00046 0.00047 0.00005 0.00006 -0.00002 0.00008 -0.00004 -0.00002 -0.00001 0.00002 -0.00006 -0.00011 -0.00003 0.00000 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00003 0.00000 -0.00009 -0.00002 0.00006 -0.00007 0.00001 -0.00004 0.00004 0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00019 -0.00021 -0.00001 -0.00003 -0.00007 0.00013 -0.00012 -0.00022 0.00296 0.00301 0.00298 0.00010 0.00009 -0.00071 -0.00072 0.00004 -0.00019 0.00089 0.00066 -0.00020 -0.00030 -0.00120 -0.00130 -0.00002 0.00020 -0.00015 -0.00014 0.00002 0.00001 0.00004 0.00003 0.00016 -0.00003 0.00007 -0.00018 -0.00006 0.00000 -0.00002 0.00006 0.00017 0.00003 0.00010 -0.00008 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00003 -0.00009 -0.00002 0.00004 -0.00012 0.00007 0.00021 -0.00014 0.00000 -0.00016 0.00017 -0.00001 0.00006 0.00005 -0.00011 0.00011 -0.00012 0.00013 -0.00005 -0.00010 0.00004 0.00040 0.00025 0.00189 0.00196 0.00191 -0.00040 -0.00004 -0.00223 -0.00187 0.00079 -0.00003 0.00273 0.00191 -0.00004 -0.00019 -0.00233 -0.00248 -0.00076 0.00008 -0.00011 -0.00011 0.00048 0.00048 0.00009 0.00009 3.59920 3.61899 3.61437 3.44689 3.56301 2.35006 2.69387 2.66992 2.75227 2.51705 2.63554 2.63118 2.07628 2.07650 2.08114 1.73259 1.84104 2.18003 2.25904 1.84973 2.15439 2.28393 1.84324 2.16028 2.16473 1.95425 2.12732 2.21969 1.93616 2.20339 1.94428 2.13409 1.89563 1.87736 1.87999 1.94102 1.93545 1.93201 -0.11793 3.08044 -1.95301 2.22760 0.14441 3.10610 0.01972 -0.11301 3.08380 3.04278 -0.00692 -0.01649 -3.06619 2.10703 -0.98041 -1.13134 2.06441 -3.05835 -0.00893 -3.11338 0.02225 0.02826 -3.10698 3.10893 -0.02632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000019 0.003723 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 7 8 12 12 12 8 9 10 11 12 11 8 9 11 9 10 10 13 14 15 1.9045 1.9151 1.9126 1.8241 1.8855 1.2436 1.4255 1.4128 1.4563 1.3319 1.3946 1.3924 1.0987 1.0988 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 11 8 8 9 9 1 1 6 2 2 6 3 3 7 4 4 5 4 4 4 13 13 14 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 11 10 6 10 10 6 7 7 7 8 8 5 6 6 13 14 15 14 15 15 99.2704 105.4853 124.9079 129.4388 105.9828 123.4353 130.8667 105.6063 123.7629 124.0376 111.9702 121.8954 127.1692 110.9343 126.2413 111.3959 122.2803 108.6057 107.5719 107.7084 111.2153 110.8987 110.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 9 9 11 11 8 8 11 11 8 8 9 9 10 10 9 9 1 1 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 9 9 10 10 10 10 10 5 6 13 14 15 1 10 1 10 2 7 2 7 4 5 4 5 2 6 3 8 3 7 3 -6.7799 176.4817 -112.0074 127.5199 8.1649 177.9892 1.132 -6.3473 176.7955 174.2934 -0.3946 -1.1013 -175.7892 120.7266 -56.1621 -64.6875 118.4238 -175.1871 -0.5164 -178.3773 1.2813 1.5916 -178.0447 178.1231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.84329999999994 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.592028 0.000000 3.967842 5.527958 0.000000 4.011883 3.950727 6.313457 0.000000 3.566087 3.874876 6.135335 2.669290 0.000000 2.776877 2.827087 4.063525 2.656801 2.337874 0.000000 4.098638 2.801711 2.733258 4.592277 4.462082 2.285116 0.000000 1.823909 3.984936 2.968560 3.601869 3.279339 1.411983 2.289091 0.000000 3.969485 1.807447 3.882845 3.520290 3.367619 1.412213 1.338004 2.239936 0.000000 2.983208 3.940457 1.827333 4.616908 4.407180 2.248634 1.393511 1.392125 2.175071 0.000000 3.165418 3.311986 5.459678 1.773627 1.189528 1.468216 3.705048 2.573793 2.593015 3.677969 0.000000 5.118693 5.111552 7.950891 1.799860 2.976063 4.101436 6.203948 5.079944 5.019069 6.226600 2.770981 0.000000 6.083316 5.082355 8.620399 2.416747 3.585262 4.685501 6.622302 5.822599 5.365425 6.851478 3.412742 1.098860 0.000000 5.398157 6.087721 8.459826 2.400614 3.836193 4.843689 6.948847 5.632327 5.851637 6.828197 3.591436 1.099491 1.786537 0.000000 4.989549 5.319922 8.059368 2.449210 2.453432 4.160286 6.373741 5.104088 5.178767 6.328967 2.702703 1.102651 1.776036 1.776234 0.000000 0.3954422 0.2544580 0.1654352 -10.02553 -10.00934 -9.99053 -9.94791 -7.74648 -5.76920 -5.76301 -5.75705 -1.06114 -0.98600 -0.86965 -0.83072 -0.80099 -0.78916 -0.77660 -0.68922 -0.65827 -0.61077 -0.57399 -0.52977 -0.49017 -0.46024 -0.44954 -0.44030 -0.42795 -0.42082 -0.40515 -0.40236 -0.39720 -0.35099 -0.33838 -0.31969 -0.30153 -0.28882 -0.28818 -0.28146 -0.26796 -0.26120 -0.25766 -0.25383 -0.20942 -0.10782 -0.06139 -0.05189 -0.03024 -0.02364 -0.01890 -0.01422 0.00769 0.02863 0.03770 0.04485 0.05094 0.05413 0.05573 0.06774 0.07014 0.08032 0.11748 0.13007 0.13309 0.13898 0.14725 0.16097 0.20028 0.22462 0.23168 0.23434 0.25025 0.26338 0.27918 0.28375 0.31233 0.32182 0.34047 0.34970 0.35292 0.35906 0.38796 0.39354 0.41015 0.42133 0.42222 0.42827 0.44935 0.45350 0.45863 0.46627 0.47295 0.48970 0.50836 0.52914 0.54469 0.55946 0.56554 0.60284 0.62034 0.64186 0.66691 0.70230 0.72129 0.72926 0.74721 0.80818 0.84393 0.87617 0.90440 0.93264 0.98192 1.00404 1.03211 1.04864 1.09531 1.32987 1.38629 1.58783 5.08028 5.09094 5.16714 7.26327 7.42823 8.86056 9.70528 22.32775 22.36502 22.42806 22.51792 22.61824 31.43192 31.51174 41.46601 191.57366 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 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0.00276 -0.00824 -0.01875 0.00165 -0.02004 -0.02735 0.02405 -0.07870 0.08597 0.00141 -0.13683 -0.00053 0.00672 0.02952 -0.00110 -0.01166 0.02433 0.00725 0.01932 0.06811 -0.04357 -0.01978 0.00780 -0.08350 0.06915 -0.03508 -0.00150 -0.00478 -0.04783 -0.00968 -0.24701 -0.34827 -0.04655 0.09582 -0.14822 -0.22491 -0.12475 0.11618 -0.12479 0.07087 -1.55410 1.40823 -0.04212 -0.17594 -0.41843 -0.52023 0.11111 -0.01698 -0.10940 -0.01636 0.11541 0.36243 -0.12399 0.67672 -0.50680 0.51444 0.02239 -0.07561 0.07572 0.67897 -0.16546 0.10919 0.29317 0.21171 -0.25395 0.14126 0.02185 -0.00239 0.00520 -0.01790 -0.04830 0.16211 0.32598 0.17753 -0.35068 0.05498 0.11413 -0.08553 -0.22913 0.14686 0.24572 0.21471 0.06298 -0.09157 -0.12298 -0.17795 -1.23546 0.60588 0.05314 -0.45384 -0.22971 -0.53246 1.77748 1.45280 -0.34613 -0.04230 0.14217 0.05865 -0.04964 0.05031 0.06264 -0.09880 -0.06118 0.00457 -0.02113 -0.00939 -0.01160 -0.01639 -0.17299 -0.01294 -0.01079 0.01197 0.00885 -0.00680 -0.00003 0.00000 -0.00007 -0.00003 -0.00007 -0.00004 -0.00002 -0.00001 -0.00048 -0.00035 0.00030 -0.00011 -0.00007 0.00264 0.00015 -0.00206 0.00230 -0.01173 0.04220 -0.02782 0.05374 0.07162 0.07243 0.01355 -0.02954 -0.12193 -0.03231 0.02619 0.00376 -0.10276 -0.02790 -0.01177 -0.08101 0.14647 0.15457 -0.00649 -0.02406 0.01936 -0.01212 -0.01585 -0.02962 0.00736 0.02235 -0.00191 -0.01328 -0.00177 -0.00848 -0.01606 -0.00650 -0.00391 0.04817 -0.05883 0.01697 0.04687 0.01623 0.00919 0.00347 0.00126 0.00433 0.00059 -0.00923 -0.00526 -0.00192 -0.01942 -0.04817 -0.05410 0.11951 0.08720 -0.02511 0.01125 -0.02152 0.06847 -0.04362 -0.01988 0.01981 -0.03727 0.03407 -0.04088 0.05132 -0.00930 0.00994 0.00010 0.02643 -0.02489 0.00602 0.04257 0.04213 -0.03196 -0.00575 0.03624 0.00900 -0.02869 -0.02453 -0.04529 0.02000 -0.02084 0.06942 -0.00344 -0.05108 0.02223 0.00473 -0.03638 -0.12691 -0.09426 -0.04533 0.05585 -0.04193 -0.10383 0.31595 0.13385 0.34357 0.03043 -0.20389 0.04473 0.23411 0.36143 0.17674 1.30425 0.12297 0.00331 0.03601 0.00313 0.02098 -0.03374 0.04450 0.00536 0.01099 0.00580 0.00391 0.00326 0.00018 0.02519 -0.00010 0.00432 0.00069 0.00124 0.00599 -0.00001 -0.00020 0.00012 0.00008 0.00027 0.00002 0.00004 0.00002 0.00423 0.00002 -0.00226 0.00038 0.00048 0.00507 -0.00475 0.00278 -0.00144 0.00392 -0.01238 0.00759 -0.00353 -0.00114 0.00702 0.00402 -0.01074 -0.05944 -0.03224 -0.01343 0.00127 -0.07314 -0.01562 -0.00281 -0.02819 0.05527 0.12799 -0.00609 -0.01732 0.04210 -0.01850 -0.01071 -0.07014 0.01030 0.02020 -0.00728 -0.03454 0.00157 -0.01728 -0.05114 -0.05094 -0.03206 0.27674 -0.34359 0.09861 0.22270 -0.11979 -0.00288 0.08139 -0.05076 -0.00090 0.04557 0.04219 -0.02927 -0.10924 -0.81607 -0.66791 -0.64411 1.32183 1.24948 -0.34307 -0.11742 -0.16191 0.39098 -0.31299 -0.22850 0.15074 -0.26220 0.13316 -0.26376 0.33022 -0.01465 0.04072 -0.01109 0.08859 -0.08724 0.08853 0.25124 0.17477 -0.09299 0.02170 0.13728 0.04787 -0.12999 -0.08959 -0.14548 0.07625 -0.05527 0.23770 0.13993 -0.04857 0.07977 0.03358 -0.07895 -0.13225 -0.00499 0.41281 -0.22546 -0.01607 -0.07515 -0.37679 -1.46083 0.20612 0.21615 0.09404 0.01449 -0.19211 -1.22350 0.01675 -2.17757 -0.14391 -0.04184 -0.00598 -0.02295 -0.07830 0.22757 -0.04475 -0.05533 -0.05134 0.00644 -0.01752 -0.01493 0.00036 -0.18280 -0.00084 -0.00846 -0.00301 0.00566 0.00143 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21332 0.81498 1.35219 1.09986 1.23390 0.46881 0.27777 0.39519 0.01653 0.01148 0.01369 1.21349 0.80078 1.29520 1.07529 1.32116 0.40618 0.24483 0.46553 0.02185 0.01398 0.01152 1.21275 0.81177 0.95231 1.35576 1.37665 0.16445 0.48056 0.51964 0.01026 0.01907 0.01536 0.74107 1.22731 0.97786 1.00772 1.09750 0.80667 1.79153 1.80541 1.79926 0.21107 0.20958 0.21010 0.62366 0.79052 0.71802 0.28556 0.78247 0.56337 1.13249 0.85913 0.98382 0.82472 1.27210 1.03003 1.09579 0.33939 0.30956 0.19751 1.15925 0.83095 0.83218 0.68530 0.96381 1.01221 1.10386 0.07469 0.14013 0.31441 1.15985 0.83019 0.89304 0.77284 1.00231 0.96276 0.93771 0.05476 0.08604 0.24145 1.17431 0.81420 0.74256 0.57127 0.84966 0.83499 0.90501 0.03275 -0.01548 0.12960 1.17429 0.81436 0.76963 0.46201 0.87188 0.83731 0.87754 0.14125 0.01327 0.19541 1.17426 0.81423 0.74083 0.64135 0.85975 0.85864 0.89059 -0.10602 0.10865 0.21467 1.17446 0.81409 0.78838 0.43003 0.84793 0.79857 0.88286 0.12708 0.19436 0.11569 1.17415 0.81439 0.72323 0.82982 0.81997 0.96815 0.96482 0.10721 0.24133 0.22534 0.50578 0.20736 0.50449 0.21670 0.49784 0.19615 -5.0234 -1.5709 0.2796 5.2707 -92.4635 -101.7399 -107.6915 -0.2086 -5.6142 2.2047 8.1681 -1.1082 -7.0599 -0.2086 -5.6142 2.2047 -119.2984 34.6317 -8.0988 -29.7547 -14.2338 3.3591 -15.5706 5.8957 -4.9915 -8.0283 -2763.9585 -1314.6323 -655.4474 95.2999 20.6843 78.3999 -232.1521 63.6930 -264.0811 -749.3673 -657.2113 -315.4136 -100.2214 10.3479 29.8123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.84329999999994 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.866070 0.000000 3.795233 5.772078 0.000000 4.596666 3.655893 6.589646 0.000000 3.411448 4.313177 6.016590 2.748832 0.000000 2.941312 2.944677 4.121179 2.717830 2.366849 0.000000 4.166614 2.880497 2.902015 4.585367 4.526615 2.275574 0.000000 1.904531 4.116034 2.968974 3.861295 3.118497 1.425546 2.295954 0.000000 4.103633 1.915099 4.014574 3.406856 3.535040 1.412828 1.331949 2.259144 0.000000 3.006044 4.040891 1.912602 4.786230 4.324858 2.244768 1.394616 1.392407 2.177612 0.000000 3.335332 3.434356 5.472751 1.824111 1.243597 1.456348 3.688698 2.555241 2.594454 3.654962 0.000000 5.579391 5.001415 8.169093 1.885492 2.993173 4.172484 6.247839 5.262401 5.007579 6.368425 2.826760 0.000000 6.515065 4.946195 8.845334 2.466608 3.662388 4.756525 6.663430 5.989601 5.358207 6.981866 3.482902 1.098711 0.000000 5.904153 5.899842 8.690552 2.452243 3.777547 4.881839 6.964415 5.825896 5.789203 6.975355 3.597378 1.098831 1.813388 0.000000 5.184656 5.259217 8.027802 2.455851 2.331973 4.084639 6.280227 5.061656 5.080299 6.266113 2.631426 1.101311 1.811995 1.809857 0.000000 0.4091850 0.2314952 0.1549547 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3160 NPrTT= 14921 LenC2= 3016 LenP2D= 10295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -814.381823561494 -814.413376672298 -0.031553110804 -814.561238684415 -0.147862012117 -814.080282288183 0.480956396233 -814.576201804380 -0.495919516197 -814.622612643137 -0.046410838758 -814.623702334226 -0.001089691089 -814.623831094778 -0.000128760552 -814.623841470228 -0.000010375450 -814.623844114659 -0.000002644431 -814.623844404942 -0.000000290283 -814.623844439832 -0.000000034890 -814.623844441281 -0.000000001449 -814.623844441314 -0.000000000033 -814.623844441344 -0.000000000030 -814.623844441348 -0.000000000004 -814.623844441 16 7.860709836049e+02 -3.285278603117e+03 9.932149484645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074829. IVT= 76531 IEndB= 76531 NGot= 939524096 MDV= 894763235 LenX= 894763235 LenY= 894744025 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.97636677e+00 -6.18037744e-01 1.10018857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 8 7 7 6 6 6 6 6 1 1 1 -0.002033561 -0.036875228 -0.023104172 -0.023982973 0.040106211 0.018202782 0.035321953 -0.022339569 -0.007104112 0.016096832 -0.009443446 0.024660170 -0.032353671 0.027598464 -0.074891433 0.015219149 0.010655032 0.010446457 -0.013778528 0.004766552 -0.000260829 0.004646981 0.018391470 0.012737991 0.015145161 -0.031215923 -0.013392591 -0.025309669 0.014745996 0.004327981 0.035914886 -0.016972574 0.055791263 -0.032600107 0.000251339 -0.010543586 0.000561630 0.001108935 0.001853066 0.001302307 -0.001343484 0.001428687 0.005849610 0.000566224 -0.000151675 0.074891433 0.023066148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.646489235297 -814.646522203805 -0.000032968507 -814.646521696844 0.000000506961 -814.646522363934 -0.000000667090 -814.646522387090 -0.000000023156 -814.646522401802 -0.000000014712 -814.646522402573 -0.000000000771 -814.646522402613 -0.000000000040 -814.646522402616 -0.000000000003 -814.646522402613 0.000000000003 -814.646522403 10 7.853447709475e+02 -3.259701640042e+03 9.809203442403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074829. IVT= 76531 IEndB= 76531 NGot= 939524096 MDV= 894763235 LenX= 894763235 LenY= 894744025 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= 9453 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 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 -88.143440 -18.817600 -14.117554 -14.039950 -10.079993 -10.040121 -10.019219 -10.002738 -9.950979 -7.744498 -5.767308 -5.761831 -5.755108 -1.030567 -0.988001 -0.870385 -0.813618 -0.786246 -0.772876 -0.763966 -0.693946 -0.659893 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22.350319 22.403643 22.511384 22.600142 31.414368 31.502321 41.468412 191.561950 121.096077 29.116487 22.044841 22.045890 15.957780 15.958281 15.957987 15.956916 15.955844 18.392530 17.453088 17.461750 17.471480 2.466585 1.976181 2.093156 0.901821 0.656352 1.135985 1.569092 1.560032 1.684658 1.829411 1.625163 1.582502 1.709898 1.564604 1.397085 1.553852 1.447382 1.074043 1.196622 1.380296 1.532534 1.795834 0.932514 1.333723 1.111056 0.900779 0.898205 1.892231 0.955506 1.172531 1.823582 1.867121 1.183097 2.152222 1.612006 1.783317 1.708898 1.709401 1.988457 1.864188 2.530580 0.368160 0.241452 0.322392 0.376110 0.318271 0.252308 0.340573 0.233794 0.325580 1.148362 1.836528 2.710821 1.272333 1.067167 1.657943 1.517425 1.343599 1.113905 1.396657 1.356770 1.462495 1.519045 1.728108 1.454380 1.430347 1.500527 1.576842 1.697325 1.419332 2.026380 1.658656 1.650144 2.653903 1.267558 1.333633 1.435170 1.449881 2.166844 1.714849 2.444162 1.987344 1.881190 2.618006 2.389013 2.160178 2.469969 2.243700 1.960002 2.307422 2.110360 2.653158 2.526160 2.535066 2.510923 2.651044 2.795690 2.613398 2.760106 2.756079 2.707517 2.814544 2.585044 2.588012 2.657405 4.036838 4.143673 5.119519 13.822726 13.871844 13.862875 6.298272 26.678992 3.564802 3.738503 57.377951 57.399693 57.388557 57.392974 57.382262 80.070251 80.063327 105.845577 495.157915 7.853447709475D+02 PT1780.600S Sat Oct 7 04:24:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br S O N N C C C C C H H H 0.102275 0.130196 0.081417 0.351329 -0.044549 -0.116786 0.059044 -0.038856 -0.156939 -0.196951 -0.173446 -0.868416 0.286859 0.278808 0.306016 0.00000 -10.04012 -10.01922 -10.00274 -9.95098 -7.74450 -5.76731 -5.76183 -5.75511 -1.03057 -0.98800 -0.87039 -0.81362 -0.78625 -0.77288 -0.76397 -0.69395 -0.65989 -0.61592 -0.57599 -0.53329 -0.47874 -0.45872 -0.44275 -0.43024 -0.42302 -0.41736 -0.40228 -0.39618 -0.38882 -0.34562 -0.32968 -0.31656 -0.29963 -0.29064 -0.28867 -0.27639 -0.26937 -0.26558 -0.26237 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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 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 -88.14344 -18.81760 -14.11755 -14.03995 -10.07999 -10.04012 -10.01922 -10.00274 -9.95098 -7.74450 -5.76731 -5.76183 -5.75511 -1.03057 -0.98800 -0.87039 -0.81362 -0.78625 -0.77288 -0.76397 -0.69395 -0.65989 -0.61592 -0.57599 -0.53329 -0.47874 -0.45872 -0.44275 -0.43024 -0.42302 -0.41736 -0.40228 -0.39618 -0.38882 -0.34562 -0.32968 -0.31656 -0.29963 -0.29064 -0.28867 -0.27639 -0.26937 -0.26558 -0.26237 -0.25486 -0.22043 -0.11828 -0.09095 -0.06775 -0.05509 -0.04835 -0.03930 -0.01994 -0.01298 0.02902 0.03718 0.04153 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21682 0.80412 1.38451 1.05103 1.21846 0.49995 0.27080 0.40073 0.01572 0.01054 0.01246 1.21761 0.78790 1.28033 1.08651 1.28778 0.41823 0.29327 0.46079 0.02142 0.01218 0.01216 1.21562 0.80103 0.95209 1.33746 1.36973 0.18886 0.48919 0.52537 0.00880 0.01840 0.01629 0.74110 1.22726 0.97863 1.00741 1.09787 0.83864 1.79044 1.80731 1.79634 0.21161 0.20969 0.21086 0.60361 0.80914 0.67599 0.32523 0.86380 0.52815 1.13259 0.85906 0.98514 0.85838 1.26579 1.01558 1.07522 0.37447 0.34985 0.19768 1.15926 0.83096 0.83309 0.69864 0.96544 1.02576 1.08145 0.08268 0.16941 0.28049 1.15981 0.83025 0.88945 0.77676 0.99743 0.97412 0.93866 0.01972 0.13094 0.22026 1.17441 0.81420 0.74284 0.57182 0.82918 0.82973 0.88122 0.03737 0.01208 0.13068 1.17437 0.81441 0.76145 0.50425 0.85908 0.81961 0.85709 0.12720 0.06022 0.16838 1.17435 0.81426 0.73949 0.65177 0.83383 0.85597 0.87379 -0.05666 0.11912 0.19105 1.17458 0.81416 0.78877 0.43340 0.83341 0.75873 0.88091 0.12113 0.20368 0.08292 1.17426 0.81436 0.72673 0.83248 0.79289 0.96429 0.94397 0.12743 0.23706 0.20813 0.50606 0.21316 0.50533 0.21904 0.49830 0.19072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br S O N N C C C C C H H H 0.114880 0.121827 0.077167 0.276916 -0.113765 -0.127184 0.062590 -0.023514 -0.146045 -0.196967 -0.091691 -0.821603 0.280783 0.275625 0.310981 0.00000 -1.83520014e+00 -5.08165054e-01 1.77381107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6646 -1.2916 0.4509 4.8611 -92.3949 -101.4686 -108.5571 -2.3289 -6.4242 1.5468 8.4119 -0.6617 -7.7502 -2.3289 -6.4242 1.5468 -126.5278 31.9738 -8.5918 -30.1971 -9.1240 1.3451 -16.0874 8.0188 -7.8101 -4.1475 -2908.9900 -1240.4151 -827.3995 119.6349 109.1494 110.6342 -300.3723 171.0437 -339.8843 -763.4717 -716.2511 -318.8942 -125.7570 38.4638 33.5856 0 -814.6465224 3.839E-9 2.949E-5 6.2540605,-0.4919691,-5.7620914,-1.7314658,-4.776229,1.1499829 C01 [X(C5H3Br3N2O1S1)] -1.8352001 -0.5081651 0.1773811 @ 0.000027697 -0.000023968 -0.000001685 -0.000008803 0.000030681 0.000034427 0.000012488 0.000009685 -0.000003104 -0.000030524 -0.000006744 -0.000017267 -0.000001793 0.000012292 -0.000019364 0.000027806 -0.000023769 0.000062289 -0.000017059 0.000057322 0.000035736 -0.000011025 0.000058742 0.000015044 -0.000039602 -0.000013847 -0.000047924 0.000005254 -0.000089233 -0.000070297 0.000004643 0.000011409 0.000009659 0.000044439 -0.000008290 0.000007733 -0.000004239 -0.000009965 -0.000007936 0.000001342 -0.000002099 0.000000134 -0.000010624 -0.000002216 0.000002556 375.84329999999994 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000179821 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H3Br3N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.84329999999994 0 1 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13636.inp" -scrdir="/scratch/" chk=000179821-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 000179821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 79 32 16 14 14 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 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 (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| 0.000136 0.000047 0.024817 0.006222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.7900320619 137 297 137 46 46 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.84329999999994 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.866070 0.000000 3.795233 5.772078 0.000000 4.596666 3.655893 6.589646 0.000000 3.411448 4.313177 6.016590 2.748832 0.000000 2.941312 2.944677 4.121179 2.717830 2.366850 0.000000 4.166614 2.880496 2.902015 4.585366 4.526615 2.275574 0.000000 1.904531 4.116034 2.968975 3.861294 3.118496 1.425545 2.295954 0.000000 4.103633 1.915099 4.014574 3.406856 3.535040 1.412828 1.331949 2.259143 0.000000 3.006043 4.040890 1.912602 4.786229 4.324858 2.244767 1.394616 1.392407 2.177612 0.000000 3.335332 3.434356 5.472751 1.824110 1.243597 1.456349 3.688698 2.555240 2.594454 3.654962 0.000000 5.579392 5.001416 8.169093 1.885492 2.993173 4.172484 6.247839 5.262400 5.007580 6.368425 2.826760 0.000000 6.515066 4.946195 8.845334 2.466608 3.662388 4.756525 6.663429 5.989600 5.358206 6.981865 3.482902 1.098711 0.000000 5.904154 5.899843 8.690552 2.452244 3.777547 4.881840 6.964415 5.825896 5.789203 6.975355 3.597379 1.098831 1.813388 0.000000 5.184656 5.259217 8.027802 2.455850 2.331973 4.084639 6.280226 5.061656 5.080299 6.266112 2.631425 1.101311 1.811995 1.809857 0.000000 C5H3Br3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.84329999999994 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrSO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.4091850 0.2314952 0.1549547 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= 3160 NPrTT= 14921 LenC2= 3016 LenP2D= 10295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -814.395030361030 -814.390325386629 0.004704974401 -814.565686638845 -0.175361252216 -813.773578763310 0.792107875536 -814.562142663296 -0.788563899986 -814.644424894705 -0.082282231409 -814.646398449323 -0.001973554618 -814.646456955379 -0.000058506056 -814.646523084229 -0.000066128850 -814.646526743121 -0.000003658892 -814.646527342236 -0.000000599115 -814.646527380929 -0.000000038693 -814.646527391029 -0.000000010100 -814.646527392723 -0.000000001695 -814.646527392944 -0.000000000221 -814.646527392996 -0.000000000051 -814.646527392996 -0.000000000001 -814.646527393 17 7.853448303468e+02 -3.259702010496e+03 9.809206206945e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075045. IVT= 76747 IEndB= 76747 NGot= 939524096 MDV= 894763019 LenX= 894763019 LenY= 894743809 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523805 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46003155. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.72D-15 2.08D-09 XBig12= 3.09D+02 6.49D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.72D-15 2.08D-09 XBig12= 1.14D+02 1.74D+00. 45 vectors produced by pass 2 Test12= 8.72D-15 2.08D-09 XBig12= 1.59D+00 2.92D-01. 45 vectors produced by pass 3 Test12= 8.72D-15 2.08D-09 XBig12= 4.46D-03 7.55D-03. 41 vectors produced by pass 4 Test12= 8.72D-15 2.08D-09 XBig12= 1.18D-06 1.31D-04. 16 vectors produced by pass 5 Test12= 8.72D-15 2.08D-09 XBig12= 2.12D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 8.72D-15 2.08D-09 XBig12= 4.83D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 240 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.414 -2.056 145.393 3.340 4.312 69.736 317.332 7.382 270.374 18.136 32.166 151.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT547.400S Sat Oct 7 04:26:54 2017 -88.14344 -18.81760 -14.11755 -14.03995 -10.07999 -10.04012 -10.01920 -10.00273 -9.95099 -7.74450 -5.76731 -5.76183 -5.75511 -1.03056 -0.98800 -0.87038 -0.81361 -0.78624 -0.77288 -0.76397 -0.69394 -0.65989 -0.61592 -0.57599 -0.53328 -0.47873 -0.45871 -0.44275 -0.43023 -0.42302 -0.41736 -0.40228 -0.39618 -0.38882 -0.34562 -0.32968 -0.31655 -0.29961 -0.29064 -0.28867 -0.27638 -0.26937 -0.26558 -0.26237 -0.25486 -0.22043 -0.11828 -0.09095 -0.06774 -0.05509 -0.04835 -0.03931 -0.01993 -0.01298 0.02906 0.03722 0.04153 0.04584 0.05034 0.05485 0.06443 0.06950 0.08010 0.11174 0.12237 0.13042 0.13530 0.14249 0.15604 0.19744 0.22576 0.22983 0.23574 0.24827 0.26404 0.28087 0.28498 0.30984 0.31822 0.32860 0.34268 0.34726 0.36438 0.37540 0.38515 0.40754 0.42067 0.42237 0.42634 0.43800 0.45188 0.46101 0.46708 0.47279 0.47468 0.49420 0.50429 0.53211 0.55150 0.56781 0.59326 0.61521 0.64407 0.65886 0.71410 0.72243 0.73985 0.75660 0.80806 0.83748 0.87408 0.91688 0.91993 0.96818 0.98337 1.02290 1.05370 1.10349 1.31181 1.38646 1.59175 5.07689 5.09294 5.15467 6.99387 7.36222 8.37324 9.05687 22.30721 22.35032 22.40365 22.51137 22.60015 31.41438 31.50233 41.46842 191.56195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br S O N N C C C C C H H H 0.114764 0.121907 0.077172 0.276991 -0.113723 -0.127127 0.062601 -0.023381 -0.146127 -0.196954 -0.091886 -0.821691 0.280803 0.275651 0.311000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br S O N N C C C C C 0.114764 0.121907 0.077172 0.276991 -0.113723 -0.127127 0.062601 -0.023381 -0.146127 -0.196954 -0.091886 0.045763 0.00000 -1.49925483e+00 1.12402068e+00 -3.82673283e-01 1.93413621e+02 -2.05570284e+00 1.45392981e+02 3.34046256e+00 4.31204716e+00 6.97363070e+01 -4.3611 -3.8720 0.0009 0.0014 0.0015 3.0514 27.4389 35.6086 60.7981 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 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 27.4167 35.5998 60.7932 83.5591 96.2587 101.9871 123.0884 136.6861 157.4774 223.4423 227.5519 241.1062 276.3732 348.5432 441.5254 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