Gaussian 09 GINC-KIMIK2033 CBGUSER 000190654 EM64L-G09RevD.01 18-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 348.08679999999976 0 1 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6640.inp" -scrdir="/scratch/" chk=000190654.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 000190654 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 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 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 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 R34 R35 R36 R37 1 2 2 3 3 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 12 8 10 7 21 21 8 11 21 22 32 8 9 23 12 13 11 14 15 16 17 24 19 25 20 26 18 27 18 28 29 20 30 31 33 34 35 1.9008 1.4195 1.3989 1.4559 1.4032 1.2103 1.3289 1.4262 1.3888 1.48 1.0204 1.5026 1.5153 1.1315 1.4067 1.4014 1.4292 1.3917 1.3987 1.3945 1.398 1.0933 1.395 1.0853 1.3939 1.0882 1.3994 1.0908 1.3976 1.0895 1.0896 1.4123 1.0904 1.0899 1.1028 1.1042 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 21 21 22 3 3 3 8 8 9 2 2 5 7 7 12 2 2 11 5 5 10 1 1 9 9 9 17 10 10 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 20 15 15 19 3 3 4 6 6 6 33 33 34 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 10 21 11 22 32 32 8 9 23 9 23 23 5 7 7 12 13 13 11 14 14 10 15 15 9 16 16 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 17 29 29 20 30 30 19 31 31 4 6 6 33 34 35 34 35 35 103.6197 116.2831 105.0434 118.1177 118.5486 116.5251 105.9355 107.2721 109.6539 113.8745 109.5646 110.3692 114.7688 116.6093 128.5568 121.1705 120.1406 118.6409 108.5159 127.9188 123.5653 108.0501 132.3212 119.6276 117.8012 120.849 121.2938 120.3948 119.3759 120.2292 115.5329 121.8455 122.6214 117.2517 120.6365 122.1118 119.3483 120.4619 120.1898 120.2471 119.72 120.0328 120.0707 119.7598 120.1693 121.9841 119.2303 118.7856 122.038 119.3232 118.6388 122.9308 107.1813 129.7113 112.5289 108.8111 110.5969 109.1195 107.9277 107.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 8 8 21 21 21 7 7 11 11 8 8 22 22 32 32 21 21 21 32 32 32 3 3 9 9 23 23 3 3 8 8 23 23 7 7 13 13 7 7 12 12 2 2 14 14 2 2 11 11 5 5 10 10 1 1 9 9 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 30 30 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 8 8 10 10 7 7 7 21 21 8 8 11 11 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 5 7 11 14 8 9 23 4 6 2 7 10 15 3 4 3 4 33 34 35 33 34 35 2 5 2 5 2 5 12 13 12 13 12 13 1 16 1 16 17 24 17 24 5 15 5 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 20 30 20 30 19 31 19 31 17 29 17 29 16 29 16 29 15 31 15 31 0.4302 177.7492 -0.1778 179.8137 106.7216 -131.3022 -11.4277 1.9406 177.5369 -0.4871 -177.4216 0.3431 179.951 164.8484 -19.9572 14.7194 -170.0862 -90.9069 148.0348 29.8831 59.8208 -61.2375 -179.3892 11.7218 -171.3916 -105.9267 70.9599 129.9304 -53.1829 -170.4872 12.0658 -53.6122 128.9408 70.096 -107.351 5.8587 -176.8381 -176.6569 0.6463 176.9237 -3.1955 -0.5873 179.2934 -0.0937 -179.7602 179.9144 0.2479 179.8799 0.0615 -0.1299 -179.9483 -179.8066 0.2658 -0.2355 179.8369 177.065 -2.8243 -0.1563 179.9543 0.0464 -179.8837 -179.8333 0.2366 0.016 -179.9331 179.8328 -0.1163 0.1311 -179.8705 -179.9424 0.056 -0.399 179.7566 179.4906 -0.3538 0.4553 -179.7009 -179.6148 0.229 -0.0201 179.9814 179.9292 -0.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 10836 LenP2D= 34523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.65D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00172 0.00553 0.00758 0.01013 0.01439 0.01546 0.01603 0.01822 0.01856 0.01907 0.02009 0.02013 0.02061 0.02070 0.02091 0.02098 0.02107 0.02112 0.02125 0.02130 0.02142 0.02160 0.02177 0.02186 0.02678 0.04521 0.05428 0.06780 0.06909 0.07132 0.07617 0.08864 0.15185 0.15665 0.15947 0.15994 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16076 0.16102 0.17707 0.18114 0.20512 0.20998 0.21928 0.22010 0.22052 0.22613 0.22682 0.24599 0.24711 0.24848 0.25124 0.25351 0.25954 0.26113 0.29438 0.30350 0.30678 0.32549 0.32824 0.33218 0.33382 0.34191 0.34362 0.34727 0.34776 0.34833 0.34862 0.34896 0.35032 0.35382 0.36090 0.37196 0.39161 0.40181 0.41662 0.42326 0.42530 0.42747 0.44221 0.44351 0.45075 0.45263 0.45609 0.45958 0.46008 0.46299 0.46917 0.47433 0.52086 0.56449 0.61890 0.91162 RFO step: Lambda=-1.52335206D-07. 1 2 3 0.00164145 0.00000140 0.00000000 0.00000072 0.00000007 0.00000007 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 R34 R35 R36 R37 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.71868 2.71612 2.66649 2.81657 2.69887 2.37005 2.49765 2.68764 2.59359 2.77004 1.92791 2.83192 2.88508 2.08808 2.67488 2.67897 2.69237 2.64592 2.66522 2.66506 2.66349 2.06716 2.67430 2.06538 2.66873 2.06629 2.66928 2.06688 2.67054 2.06931 2.06961 2.69329 2.06966 2.06933 2.08930 2.08893 2.08119 1.80552 1.99842 1.83678 2.12998 2.04899 2.10366 1.84959 1.92329 1.88904 1.99026 1.87818 1.92924 1.99751 2.05043 2.23477 2.13603 2.09347 2.05365 1.88146 2.24188 2.15984 1.90351 2.28417 2.09551 2.10320 2.05175 2.12821 2.11660 2.05930 2.10725 2.01772 2.13402 2.13145 2.04620 2.10840 2.12858 2.08214 2.09539 2.10565 2.09314 2.09269 2.09736 2.09255 2.08502 2.10562 2.12480 2.07828 2.08011 2.12230 2.08426 2.07662 2.16864 1.89094 2.22360 1.94203 1.94057 1.88425 1.90260 1.89594 1.89739 0.00267 -3.10846 -0.00206 -3.14030 2.42869 -1.69332 0.41820 -0.00236 -3.14132 -0.00208 3.10520 0.00063 3.14094 3.13253 -0.00632 0.02633 -3.11253 -2.04869 2.11005 0.03022 1.05642 -1.06801 3.13534 1.40091 -1.70548 -0.71772 2.45908 -2.86439 0.31241 2.69909 -0.45270 -1.50683 1.62457 0.61179 -2.53999 0.00986 -3.13814 -3.12176 0.01343 3.13969 0.00597 -0.01162 3.13784 0.00099 -3.13948 3.13943 -0.00104 3.13994 -0.00013 0.00218 -3.13789 -3.14120 0.00048 -0.00101 3.14067 3.12858 -0.01423 -0.00679 3.13359 0.00332 -3.13915 3.13683 -0.00565 -0.00135 3.14139 3.13872 -0.00172 0.00180 -3.14103 -3.13988 0.00047 -0.00201 3.13930 3.14081 -0.00107 0.00369 -3.13762 -3.13702 0.00486 -0.00062 -3.14098 3.13982 -0.00054 0.00000 -0.00003 0.00005 -0.00003 0.00007 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00008 0.00003 -0.00001 0.00005 0.00006 -0.00011 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00006 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00008 -0.00046 0.00027 -0.00013 0.00005 0.00000 -0.00005 -0.00002 -0.00001 0.00019 0.00005 0.00005 -0.00010 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00006 -0.00008 0.00005 0.00009 0.00002 0.00009 -0.00015 0.00006 -0.00008 0.00007 0.00017 -0.00025 0.00016 -0.00013 -0.00003 -0.00006 0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00000 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00015 -0.00013 0.00028 -0.00001 0.00001 0.00010 -0.00003 -0.00008 0.00001 -0.00030 -0.00007 0.00022 0.00024 -0.00165 -0.00177 -0.00180 0.00113 0.00102 0.00024 -0.00001 -0.00008 -0.00020 0.00073 0.00062 0.00013 0.00002 0.00014 0.00018 0.00010 0.00076 0.00080 0.00072 0.00062 0.00088 0.00063 0.00089 0.00079 0.00105 0.00011 0.00027 0.00013 0.00030 0.00004 0.00020 -0.00004 0.00010 -0.00020 -0.00006 -0.00008 -0.00009 0.00007 0.00007 -0.00010 0.00001 -0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00014 0.00007 0.00001 -0.00006 0.00014 0.00015 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00007 0.00006 0.00004 -0.00002 0.00003 -0.00002 -0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00006 0.00011 -0.00004 0.00018 -0.00001 0.00000 -0.00001 -0.00010 -0.00003 0.00001 -0.00002 0.00008 -0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00010 0.00017 -0.00007 -0.00004 0.00002 0.00001 -0.00002 0.00014 0.00003 -0.00010 0.00006 -0.00010 0.00013 0.00010 -0.00023 -0.00005 0.00002 0.00003 0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00003 -0.00010 0.00009 0.00001 -0.00004 -0.00007 0.00011 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 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-0.00014 -0.00018 -0.00007 0.00014 0.00019 0.00007 0.00012 0.00037 0.00024 0.00014 0.00001 -0.00025 -0.00017 0.00002 0.00010 -0.00018 -0.00011 -0.00002 0.00006 0.00013 0.00020 0.00002 0.00009 -0.00003 0.00005 -0.00008 0.00000 -0.00005 0.00002 -0.00013 -0.00006 -0.00001 0.00004 -0.00009 -0.00003 0.00003 0.00007 -0.00004 0.00000 -0.00002 -0.00006 -0.00010 -0.00015 0.00004 -0.00001 -0.00002 -0.00008 3.71872 2.71575 2.66668 2.81608 2.69932 2.36991 2.49770 2.68763 2.59344 2.77000 1.92791 2.83208 2.88521 2.08811 2.67474 2.67899 2.69238 2.64588 2.66521 2.66503 2.66349 2.06716 2.67428 2.06536 2.66871 2.06629 2.66929 2.06686 2.67050 2.06930 2.06961 2.69327 2.06966 2.06932 2.08931 2.08892 2.08120 1.80546 1.99859 1.83666 2.13000 2.04893 2.10372 1.84967 1.92345 1.88916 1.99000 1.87830 1.92906 1.99770 2.05070 2.23429 2.13613 2.09336 2.05365 1.88142 2.24185 2.15991 1.90353 2.28421 2.09544 2.10304 2.05184 2.12829 2.11657 2.05925 2.10733 2.01768 2.13405 2.13145 2.04622 2.10838 2.12859 2.08206 2.09544 2.10569 2.09313 2.09273 2.09733 2.09260 2.08503 2.10555 2.12480 2.07827 2.08012 2.12232 2.08428 2.07659 2.16858 1.89077 2.22383 1.94213 1.94048 1.88433 1.90259 1.89580 1.89744 0.00256 -3.10816 -0.00222 -3.14023 2.42748 -1.69469 0.41677 -0.00120 -3.14041 -0.00174 3.10509 0.00021 3.14066 3.13338 -0.00573 0.02696 -3.11215 -2.04762 2.11113 0.03124 1.05771 -1.06672 3.13657 1.40226 -1.70367 -0.71646 2.46080 -2.86281 0.31445 2.70009 -0.45177 -1.50579 1.62554 0.61266 -2.53920 0.00960 -3.13828 -3.12195 0.01336 3.13983 0.00616 -0.01155 3.13797 0.00136 -3.13924 3.13958 -0.00103 3.13969 -0.00030 0.00221 -3.13779 -3.14139 0.00038 -0.00103 3.14073 3.12871 -0.01403 -0.00677 3.13367 0.00329 -3.13910 3.13674 -0.00565 -0.00140 3.14141 3.13860 -0.00178 0.00180 -3.14098 -3.13997 0.00044 -0.00198 3.13937 3.14077 -0.00107 0.00367 -3.13768 -3.13712 0.00472 -0.00057 -3.14099 3.13980 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.007411 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 12 8 10 7 21 21 8 11 21 22 32 8 9 23 12 13 11 14 15 16 17 24 19 25 20 26 18 27 18 28 29 20 30 31 33 34 35 1.9678 1.4373 1.411 1.4905 1.4282 1.2542 1.3217 1.4222 1.3725 1.4658 1.0202 1.4986 1.5267 1.105 1.4155 1.4176 1.4247 1.4002 1.4104 1.4103 1.4095 1.0939 1.4152 1.0929 1.4122 1.0934 1.4125 1.0937 1.4132 1.095 1.0952 1.4252 1.0952 1.095 1.1056 1.1054 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 8 21 21 22 3 3 3 8 8 9 2 2 5 7 7 12 2 2 11 5 5 10 1 1 9 9 9 17 10 10 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 20 15 15 19 3 3 4 6 6 6 33 33 34 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 10 21 11 22 32 32 8 9 23 9 23 23 5 7 7 12 13 13 11 14 14 10 15 15 9 16 16 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 17 29 29 20 30 30 19 31 31 4 6 6 33 34 35 34 35 35 103.4485 114.5008 105.2395 122.039 117.3986 120.531 105.974 110.1963 108.2341 114.0335 107.612 110.5373 114.4486 117.4812 128.0429 122.3854 119.9469 117.6652 107.7999 128.4501 123.7497 109.0632 130.873 120.0637 120.5047 117.5568 121.9375 121.2725 117.9894 120.7366 115.6066 122.2703 122.123 117.2388 120.8026 121.9586 119.2978 120.0571 120.645 119.9283 119.9021 120.1696 119.8944 119.4626 120.643 121.7421 119.0767 119.1812 121.5989 119.4195 118.9816 124.2541 108.3431 127.4026 111.27 111.1867 107.9595 109.0109 108.6292 108.7126 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 8 8 21 21 21 7 7 11 11 8 8 22 22 32 32 21 21 21 32 32 32 3 3 9 9 23 23 3 3 8 8 23 23 7 7 13 13 7 7 12 12 2 2 14 14 2 2 11 11 5 5 10 10 1 1 9 9 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 30 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 8 8 10 10 7 7 7 21 21 8 8 11 11 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 5 7 11 14 8 9 23 4 6 2 7 10 15 3 4 3 4 33 34 35 33 34 35 2 5 2 5 2 5 12 13 12 13 12 13 1 16 1 16 17 24 17 24 5 15 5 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 20 30 20 30 19 31 19 31 17 29 17 29 16 29 16 29 15 31 15 0.1533 -178.1015 -0.1181 -179.9262 139.1536 -97.0199 23.9608 -0.135 -179.9843 -0.1191 177.9149 0.0362 179.9625 179.481 -0.3622 1.5085 -178.3347 -117.3815 120.8972 1.7313 60.5287 -61.1926 179.6415 80.2661 -97.7165 -41.1225 140.8949 -164.1175 17.8999 154.6462 -25.9379 -86.3347 93.0812 35.0532 -145.5308 0.5647 -179.8022 -178.8639 0.7692 179.8909 0.342 -0.6659 179.7851 0.0569 -179.8787 179.8762 -0.0594 179.9054 -0.0075 0.1252 -179.7878 -179.9776 0.0278 -0.0581 179.9473 179.2544 -0.8152 -0.389 179.5413 0.1903 -179.8602 179.7269 -0.3236 -0.0774 179.9885 179.8356 -0.0984 0.1034 -179.9675 -179.9021 0.027 -0.115 179.8688 179.9551 -0.0612 0.2114 -179.7722 -179.7379 0.2785 -0.0354 -179.9648 179.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.08679999999976 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189816 0.000000 4.531785 2.556028 0.000000 5.407445 4.034234 2.297903 0.000000 2.292175 2.315504 3.656882 4.550367 0.000000 6.703502 4.142468 2.246989 2.354038 5.637893 0.000000 3.105232 2.486663 1.455894 2.721566 2.552042 3.601046 0.000000 2.907983 1.419502 2.361921 3.587961 1.328894 4.369373 1.502597 0.000000 2.843642 3.473874 2.392879 3.915261 3.275465 4.497379 1.515318 2.529245 0.000000 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0.17644 1.17439 0.81413 0.75573 0.51386 0.92155 0.88208 0.81360 0.14695 -0.00093 0.18905 1.17438 0.81414 0.75453 0.51640 0.91473 0.89757 0.80995 0.08814 0.09616 0.15830 1.17447 0.81431 0.80214 0.11480 0.79446 0.84545 0.85588 0.13920 0.05842 0.08598 1.17425 0.81444 0.73161 0.70092 0.94653 0.82193 0.91673 0.20198 0.12030 0.18949 0.48799 0.20400 0.51208 0.21592 0.51519 0.22818 0.51490 0.23192 0.51397 0.23322 0.51828 0.24788 0.51787 0.24515 0.51743 0.24837 0.51761 0.24946 0.49159 0.18372 0.51261 0.25575 0.51182 0.25601 0.50351 0.22737 -1.5000 -2.8989 3.2263 4.5894 -119.2814 -114.5826 -141.3696 -1.6493 5.4770 -3.4583 5.7965 10.4953 -16.2917 -1.6493 5.4770 -3.4583 -65.7537 -184.9754 12.7923 -22.6256 8.1080 52.6425 -1.3018 -27.5198 3.3412 11.2634 -4787.3597 -3499.5876 -1008.8280 208.9538 -131.9913 208.5259 -214.1289 -131.5800 -295.1668 -1440.9163 -978.2629 -847.3609 -69.7632 21.8624 117.2269 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 0 348.08679999999976 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.569532 0.000000 4.661791 3.110732 0.000000 4.603608 5.162834 2.372563 0.000000 4.137335 2.320607 3.309598 4.577100 0.000000 6.454595 5.273066 2.270928 2.355363 5.216747 0.000000 3.257570 2.509885 1.490467 2.770717 2.536503 3.634801 0.000000 3.740417 1.437308 2.386763 4.033523 1.321699 4.562029 1.498588 0.000000 2.950228 2.939400 2.474583 3.514990 3.727435 4.425073 1.526720 2.537765 0.000000 5.348553 1.411047 4.227490 6.199807 2.318681 6.268153 3.651695 2.236128 4.263613 0.000000 5.123174 2.291300 4.314287 5.907095 1.422238 6.236080 3.656803 2.181252 4.621455 1.424740 0.000000 1.967840 3.821342 3.774174 4.256261 4.349762 5.623067 2.578653 3.387492 1.415487 4.975564 5.230592 0.000000 4.260129 3.327201 2.816392 4.170912 4.721019 4.451156 2.549800 3.414006 1.417648 4.731364 5.406293 2.424198 0.000000 6.520285 2.531523 5.450788 7.539759 3.661406 7.410544 4.972730 3.614637 5.403157 1.400163 2.491365 6.063094 5.655510 0.000000 6.171937 3.625170 5.620774 7.084190 2.576268 7.390147 5.013557 3.568403 6.007062 2.456078 1.410373 6.520017 6.810385 2.909715 0.000000 2.903290 4.798273 4.906107 5.354114 5.665374 6.609377 3.880264 4.649380 2.470732 5.958527 6.405120 1.410288 2.820401 6.867328 7.676699 0.000000 4.774147 4.405394 4.202490 5.282862 5.953354 5.633685 3.855522 4.663698 2.463892 5.749317 6.546262 2.806989 1.409456 6.502174 7.923014 2.445836 0.000000 4.234412 5.041151 5.074463 5.792414 6.354306 6.610193 4.377014 5.172606 2.850465 6.296964 6.985069 2.435931 2.443601 7.064766 8.312426 1.412522 1.413191 0.000000 7.349262 3.744055 6.508617 8.470898 4.203485 8.383741 6.013470 4.551692 6.604772 2.382425 2.804823 7.184080 6.991055 1.415180 2.476876 8.049479 7.871808 8.365296 0.000000 7.200787 4.161837 6.579215 8.276109 3.789287 8.374916 6.030333 4.534272 6.855791 2.770586 2.409736 7.377785 7.478614 2.481176 1.412233 8.400283 8.485752 8.909532 1.425227 0.000000 5.096910 4.503404 1.428182 1.254176 4.267920 1.372470 2.454941 3.580938 3.317877 5.561485 5.442546 4.407631 3.687318 6.823270 6.661899 5.499149 4.931792 5.714934 7.807555 7.739062 0.000000 7.442784 6.720876 3.675340 2.922301 6.470638 1.465842 4.925927 5.924714 5.659106 7.687761 7.552413 6.731226 5.689072 8.842928 8.638562 7.657871 6.749418 7.662326 9.767405 9.677344 2.483324 0.000000 2.817160 3.398430 2.114966 2.310130 2.667411 3.821762 1.104966 2.113944 2.176112 4.339739 4.008201 2.759855 3.398603 5.719019 5.237763 4.138947 4.589058 4.884866 6.611747 6.413714 2.489011 4.905754 0.000000 5.109173 3.264442 2.423680 4.145843 4.757059 3.839576 2.716714 3.460899 2.159141 4.636665 5.367131 3.409635 1.093892 5.506278 6.755552 3.914200 2.181550 3.440233 6.847642 7.375359 3.364911 5.132767 3.681608 0.000000 6.961096 2.866854 5.771956 7.977108 4.504109 7.702736 5.374265 4.185556 5.558842 2.188402 3.485517 6.235717 5.556273 1.092950 4.002645 6.856335 6.234004 6.853866 2.200494 3.480086 7.188331 9.155918 6.244029 5.373049 0.000000 6.381604 4.473639 6.050488 7.208564 2.904190 7.667738 5.440430 4.115718 6.555401 3.452940 2.182697 6.997320 7.489233 4.003133 1.093435 8.224174 8.646621 8.976978 3.475907 2.196519 6.917802 8.806921 5.454828 7.463057 5.096050 0.000000 2.977451 5.646813 5.877585 6.101610 6.330013 7.559912 4.752656 5.448043 3.455517 6.693215 7.054957 2.174939 3.914092 7.567368 8.242849 1.093748 3.441577 2.183225 8.669553 8.966466 6.395398 8.546035 4.846370 5.007834 7.583866 8.731184 0.000000 5.869128 5.049440 4.818608 5.997739 6.789431 6.000406 4.722940 5.475238 3.451453 6.363239 7.286498 3.902001 2.173589 6.972713 8.652091 3.439488 1.095032 2.179821 8.377195 9.112252 5.519352 7.062031 5.526723 2.514451 6.560944 9.434293 4.350087 0.000000 5.074017 6.018028 6.134145 6.781678 7.408076 7.569435 5.472191 6.236664 3.945619 7.229714 7.979882 3.426954 3.440247 7.890480 9.280604 2.171735 2.185004 1.095188 9.192152 9.807749 6.730516 8.560995 5.959112 4.353099 7.586527 9.968564 2.508730 2.521723 0.000000 8.321114 4.674421 7.488795 9.517077 5.297734 9.328373 7.034259 5.596223 7.537358 3.382789 3.899734 8.097656 7.817753 2.169955 3.456473 8.867678 8.606323 9.104225 1.095218 2.180119 8.811347 10.717211 7.674162 7.650191 2.528794 4.367506 9.467346 9.030351 9.864782 0.000000 8.092404 5.256204 7.596774 9.213972 4.721238 9.315458 7.060500 5.572361 7.920374 3.865277 3.407606 8.397614 8.570865 3.458830 2.170889 9.420168 9.572533 9.966646 2.177792 1.095042 8.706196 10.574491 7.375861 8.464854 4.369434 2.529015 9.939970 10.199330 10.852272 2.489806 0.000000 6.896147 4.983146 2.335326 3.224375 5.216929 1.020204 3.822339 4.516434 4.594006 5.923835 6.042982 5.915384 4.420476 6.941450 7.178890 6.867429 5.615661 6.735937 7.929035 8.031930 2.052602 2.170002 4.250030 3.609913 7.158143 7.556484 7.880020 5.864887 7.684674 8.811577 8.973727 0.000000 8.168945 7.183337 4.285209 3.660023 6.745778 2.132342 5.564683 6.373285 6.479881 7.999146 7.759471 7.587463 6.568592 9.117821 8.718763 8.597108 7.702465 8.644926 9.926890 9.749617 3.201827 1.105608 5.512532 5.946481 9.492623 8.810743 9.487964 8.013792 9.573264 10.860286 10.576894 2.575258 0.000000 8.086636 7.308056 4.299653 3.691377 7.331164 2.131163 5.587770 6.652963 6.096604 8.356112 8.366451 7.172663 5.893304 9.448270 9.504587 7.942439 6.796398 7.770565 10.452098 10.476982 3.220765 1.105414 5.678711 5.285299 9.651605 9.747285 8.848807 6.954705 8.581090 11.362724 11.403672 2.577458 1.800149 0.000000 7.044256 7.019183 3.927562 2.459122 6.550706 2.087378 4.935101 6.060244 5.632150 8.011302 7.761529 6.524447 5.847618 9.254111 8.848730 7.453408 6.861361 7.600585 10.163433 9.984970 2.536381 1.101317 4.690345 5.483281 9.626753 8.933748 8.247829 7.285013 8.490052 11.160915 10.876934 3.018375 1.792537 1.793316 0.000000 0.2416530 0.1697630 0.1332544 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 10761 LenP2D= 34079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 7.36D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -964.389997851249 -964.280473344655 0.109524506594 -964.633723807684 -0.353250463029 -964.666488490879 -0.032764683196 -964.757181385532 -0.090692894652 -964.764056456019 -0.006875070488 -964.765127223673 -0.001070767653 -964.765243093785 -0.000115870112 -964.765281311304 -0.000038217519 -964.765283461300 -0.000002149995 -964.765283602752 -0.000000141453 -964.765283633156 -0.000000030403 -964.765283635009 -0.000000001853 -964.765283635194 -0.000000000186 -964.765283635259 -0.000000000065 -964.765283635240 0.000000000018 -964.765283635 16 9.524121049403e+02 -5.615335258102e+03 2.013448619928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.90164694e-01 -1.14051798e+00 1.26932704e+00 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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062462869 0.061784276 -0.012401865 -0.000715606 -0.004756444 0.005789101 0.002135909 0.001195205 0.008693321 0.003944680 0.002889932 -0.064364416 -0.064117397 -0.043930258 -0.006529584 -0.011593770 -0.005501146 -0.019650810 0.000031161 -0.004184267 -0.011142801 -0.008743315 0.005576676 -0.007436607 -0.001398816 0.000629976 -0.002366658 -0.002154081 0.008055477 -0.001535338 0.005211880 -0.018925305 0.006981409 0.003352315 -0.000420933 0.002545259 0.000588465 -0.010085830 0.002377307 0.006985898 -0.009313208 0.002409841 0.009059188 0.006556786 -0.007139587 0.005179524 0.010020265 0.003490761 0.005639852 -0.006456742 0.006125835 0.007204596 0.005287844 0.005196758 -0.012919687 0.003508745 0.002897538 -0.010948918 0.005459647 0.001528528 0.001024942 -0.015835673 0.061677214 0.009468469 -0.003549495 0.000407329 -0.004301169 0.000117853 0.011662434 -0.000575531 0.000981931 -0.000850680 -0.001754669 -0.004425875 0.002991456 -0.000049088 0.003607931 -0.002208364 -0.000642324 0.001968169 -0.001142197 0.002389047 -0.002255954 0.002134001 0.002805943 0.002168014 0.001892931 -0.002959956 -0.000524103 0.001466411 -0.002547671 0.002533635 -0.000337561 0.002453083 0.005274422 0.001329064 -0.002948402 0.000260733 0.000666870 -0.001125203 -0.000978075 -0.000668243 -0.000442220 0.003265789 0.005511344 0.064364416 0.015517971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.844618851097 -964.844648723089 -0.000029871992 -964.844648028468 0.000000694622 -964.844648949167 -0.000000920699 -964.844648953751 -0.000000004584 -964.844648972739 -0.000000018988 -964.844648973034 -0.000000000296 -964.844648973066 -0.000000000032 -964.844648973077 -0.000000000011 -964.844648973 9 9.514349384809e+02 -5.550682727074e+03 1.981681267944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839327 -18.805724 -18.750093 -14.038919 -14.017740 -10.048525 -10.002874 -9.987537 -9.974203 -9.967075 -9.947754 -9.937447 -9.936996 -9.926602 -9.922844 -9.922802 -9.921365 -9.921093 -9.918510 -9.917952 -9.917308 -1.037496 -1.008839 -0.932071 -0.864292 -0.859527 -0.806808 -0.789115 -0.748922 -0.734680 -0.693059 -0.690053 -0.674136 -0.665982 -0.637936 -0.576190 -0.569001 -0.563612 -0.549977 -0.547249 -0.530413 -0.506399 -0.483404 -0.463482 -0.457438 -0.448758 -0.432952 -0.426040 -0.418788 -0.416800 -0.410731 -0.406527 -0.395415 -0.394421 -0.387357 -0.380076 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80.067244 105.843536 105.843155 105.845106 9.514349384809D+02 PT7330.400S 2017-10-18T06:26:23.000+02:00 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 35 Br O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.127801 -0.216026 -0.319235 -0.238413 -0.158831 -0.377773 -0.270641 0.261430 0.499786 0.225177 0.075595 -0.444982 -0.358797 -0.382935 -0.348912 -0.200097 -0.234579 -0.238794 -0.210408 -0.224313 0.314909 -0.618169 0.308008 0.271999 0.256636 0.253179 0.252811 0.233837 0.236973 0.234199 0.232926 0.324695 0.231646 0.232174 0.269124 0.00000 -10.04852 -10.00287 -9.98754 -9.97420 -9.96707 -9.94775 -9.93745 -9.93700 -9.92660 -9.92284 -9.92280 -9.92136 -9.92109 -9.91851 -9.91795 -9.91731 -1.03750 -1.00884 -0.93207 -0.86429 -0.85953 -0.80681 -0.78911 -0.74892 -0.73468 -0.69306 -0.69005 -0.67414 -0.66598 -0.63794 -0.57619 -0.56900 -0.56361 -0.54998 -0.54725 -0.53041 -0.50640 -0.48340 -0.46348 -0.45744 -0.44876 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83933 -18.80572 -18.75009 -14.03892 -14.01774 -10.04852 -10.00287 -9.98754 -9.97420 -9.96707 -9.94775 -9.93745 -9.93700 -9.92660 -9.92284 -9.92280 -9.92136 -9.92109 -9.91851 -9.91795 -9.91731 -1.03750 -1.00884 -0.93207 -0.86429 -0.85953 -0.80681 -0.78911 -0.74892 -0.73468 -0.69306 -0.69005 -0.67414 -0.66598 -0.63794 -0.57619 -0.56900 -0.56361 -0.54998 -0.54725 -0.53041 -0.50640 -0.48340 -0.46348 -0.45744 -0.44876 -0.43295 -0.42604 -0.41879 -0.41680 -0.41073 -0.40653 -0.39542 -0.39442 -0.38736 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.21480 0.79036 1.35623 1.24869 1.05777 0.52580 0.44602 0.28711 0.02549 0.02464 0.01326 1.13244 0.85916 0.96066 0.90742 1.08056 1.19701 1.12659 0.26629 0.41491 0.29666 1.13241 0.85929 0.94690 0.91619 1.24634 0.97254 1.19267 0.44735 0.22031 0.39669 1.13252 0.85919 0.97414 0.85434 1.07050 1.24941 1.06330 0.35191 0.41632 0.30137 1.15984 0.83018 0.89391 0.78237 0.89853 0.87123 1.13146 -0.03237 0.22831 0.27567 1.15908 0.83131 0.81994 0.69093 1.12655 0.94163 1.06104 0.37387 0.09135 0.28216 1.17435 0.81389 0.72959 0.76812 0.89085 0.69435 1.00031 0.07722 0.01584 0.17565 1.17453 0.81382 0.79005 0.33667 0.91336 0.84677 0.73258 -0.10849 0.16047 0.09513 1.17436 0.81388 0.75405 0.38572 0.84488 0.86773 0.88316 0.00668 -0.16390 -0.14236 1.17438 0.81387 0.77247 0.30507 0.76619 0.83270 0.96148 -0.00210 0.15118 -0.02794 1.17433 0.81397 0.76365 0.37911 0.89791 0.83999 0.86918 -0.04189 0.18713 0.07750 1.17452 0.81383 0.73895 0.78435 0.88648 0.85760 0.77992 0.19032 0.13574 0.08085 1.17439 0.81401 0.75487 0.54998 0.85931 0.88653 0.86506 0.14858 0.22402 0.05770 1.17434 0.81413 0.74801 0.56124 0.88813 0.80203 0.94119 0.06061 0.20788 0.17071 1.17438 0.81407 0.75223 0.56461 0.88186 0.77998 0.95238 0.07747 0.19786 0.15112 1.17439 0.81407 0.75660 0.51893 0.85022 0.88951 0.87523 0.12405 0.17731 0.01177 1.17440 0.81415 0.75432 0.52633 0.84624 0.86454 0.89844 0.09386 0.09204 0.16967 1.17442 0.81415 0.75695 0.53597 0.86141 0.86076 0.87932 0.17932 0.07608 0.09688 1.17442 0.81415 0.75618 0.52774 0.89145 0.78217 0.92335 0.07902 0.22122 0.04065 1.17441 0.81416 0.75465 0.52597 0.91150 0.79017 0.90233 0.16275 0.23162 -0.04434 1.17454 0.81435 0.80104 0.12795 0.80107 0.84649 0.81573 0.12655 0.04848 0.11519 1.17424 0.81445 0.73216 0.69855 0.93349 0.84922 0.90789 0.19215 0.12821 0.17495 0.49650 0.18494 0.51209 0.22204 0.51116 0.23324 0.51192 0.22950 0.51226 0.23808 0.51523 0.25416 0.51473 0.24939 0.51489 0.25290 0.51501 0.25302 0.49041 0.18070 0.51103 0.25698 0.51125 0.25880 0.50461 0.22226 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 35 Br O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.009827 -0.241696 -0.330687 -0.273020 -0.039130 -0.377845 -0.340156 0.245115 0.575812 0.252698 0.039127 -0.442566 -0.334467 -0.368279 -0.345967 -0.192097 -0.233995 -0.235273 -0.210365 -0.223219 0.328604 -0.605319 0.318565 0.265866 0.255607 0.258582 0.249654 0.230607 0.235880 0.232206 0.231974 0.328886 0.231992 0.229946 0.273132 0.00000 -5.34466123e-01 -9.51414069e-01 1.61881597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3585 -2.4183 4.1146 4.9622 -121.4614 -113.5524 -134.8079 -4.0979 7.0470 1.6522 1.8125 9.7215 -11.5340 -4.0979 7.0470 1.6522 -103.3965 -202.9832 63.9328 -1.9817 44.1452 54.7377 -27.1048 -14.2714 -7.9316 -3.6424 -5160.6521 -3064.0048 -1635.1329 405.6366 242.7857 478.6830 -248.4586 162.5925 -394.0659 -1414.3964 -1095.8314 -837.6209 -67.6266 24.9391 152.5474 0 -964.844649 6.028E-9 3.203E-5 1.3475477,7.2276866,-8.5752344,-3.0466627,5.2393066,1.228335 C01 [X(C16H13Br1N2O3)] -0.5344661 -0.9514141 1.618816 @ -0.000031846 -0.000019486 -0.000002907 0.000067578 -0.000016964 0.000011559 -0.000016624 0.000065875 0.000039446 -0.000025618 -0.000006856 0.000049167 0.000023574 -0.000043635 -0.000041903 0.000015045 0.000043377 0.000019386 -0.000034390 -0.000079975 -0.000082171 -0.000035227 0.000078409 0.000145225 0.000017615 0.000066879 -0.000003622 -0.000066442 0.000012336 -0.000016191 0.000009699 0.000018393 -0.000022167 0.000003291 -0.000011117 0.000040758 0.000007150 -0.000017813 0.000031223 0.000015038 -0.000008436 0.000000099 -0.000001258 0.000006526 0.000019086 0.000001198 0.000006252 -0.000017999 0.000001935 0.000018289 -0.000001870 -0.000020279 -0.000028395 -0.000009423 -0.000000182 -0.000004803 -0.000013349 0.000014256 0.000001041 0.000001631 0.000023356 -0.000076823 -0.000128611 -0.000001376 0.000011430 0.000007965 0.000034527 -0.000004857 0.000000878 0.000000667 0.000001539 -0.000016562 -0.000003781 0.000001879 -0.000005019 0.000003383 0.000000246 0.000001378 -0.000002866 -0.000006687 0.000010639 0.000009299 0.000003077 -0.000001939 -0.000003928 -0.000005258 0.000008563 0.000005044 -0.000000363 0.000000526 0.000003980 -0.000000693 0.000001876 -0.000010363 -0.000004786 -0.000004749 0.000004348 0.000001865 -0.000013088 -0.000007114 0.000003253 0.000002670 0.000000310 -0.000003719 -0.000010504 348.08679999999976 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000190654 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.08679999999976 0 1 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7618.inp" -scrdir="/scratch/" chk=000190654-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 000190654 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 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 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 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| 0.000185 0.000058 0.072137 0.028195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.690171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.7218813242 247 575 247 77 77 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 35 35 35 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 0 348.08679999999976 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.569532 0.000000 4.661791 3.110733 0.000000 4.603608 5.162834 2.372563 0.000000 4.137334 2.320608 3.309598 4.577099 0.000000 6.454595 5.273066 2.270927 2.355362 5.216746 0.000000 3.257570 2.509885 1.490468 2.770717 2.536503 3.634801 0.000000 3.740417 1.437308 2.386764 4.033524 1.321699 4.562029 1.498589 0.000000 2.950228 2.939400 2.474583 3.514991 3.727434 4.425072 1.526720 2.537764 0.000000 5.348553 1.411047 4.227491 6.199807 2.318681 6.268153 3.651696 2.236127 4.263613 0.000000 5.123174 2.291300 4.314288 5.907095 1.422239 6.236080 3.656803 2.181252 4.621454 1.424740 0.000000 1.967840 3.821342 3.774174 4.256262 4.349761 5.623067 2.578653 3.387492 1.415488 4.975565 5.230592 0.000000 4.260129 3.327201 2.816392 4.170912 4.721018 4.451155 2.549799 3.414006 1.417648 4.731364 5.406293 2.424198 0.000000 6.520285 2.531523 5.450788 7.539760 3.661407 7.410544 4.972730 3.614637 5.403157 1.400163 2.491365 6.063094 5.655511 0.000000 6.171937 3.625170 5.620774 7.084190 2.576268 7.390146 5.013557 3.568403 6.007062 2.456077 1.410373 6.520017 6.810384 2.909715 0.000000 2.903290 4.798274 4.906107 5.354115 5.665374 6.609377 3.880263 4.649380 2.470733 5.958527 6.405120 1.410288 2.820402 6.867328 7.676699 0.000000 4.774147 4.405394 4.202490 5.282862 5.953354 5.633685 3.855522 4.663698 2.463893 5.749317 6.546262 2.806990 1.409456 6.502174 7.923014 2.445837 0.000000 4.234412 5.041152 5.074464 5.792414 6.354306 6.610193 4.377014 5.172606 2.850465 6.296965 6.985070 2.435931 2.443601 7.064766 8.312426 1.412522 1.413192 0.000000 7.349262 3.744055 6.508618 8.470899 4.203485 8.383741 6.013470 4.551692 6.604771 2.382425 2.804823 7.184080 6.991055 1.415181 2.476876 8.049480 7.871808 8.365297 0.000000 7.200786 4.161837 6.579216 8.276109 3.789287 8.374915 6.030334 4.534271 6.855790 2.770586 2.409735 7.377785 7.478614 2.481175 1.412233 8.400282 8.485751 8.909532 1.425227 0.000000 5.096910 4.503404 1.428181 1.254176 4.267919 1.372469 2.454941 3.580939 3.317877 5.561485 5.442546 4.407631 3.687317 6.823270 6.661899 5.499149 4.931792 5.714934 7.807555 7.739062 0.000000 7.442783 6.720875 3.675339 2.922300 6.470637 1.465841 4.925927 5.924714 5.659106 7.687760 7.552413 6.731225 5.689071 8.842927 8.638561 7.657871 6.749417 7.662325 9.767405 9.677343 2.483324 0.000000 2.817161 3.398430 2.114966 2.310131 2.667411 3.821761 1.104965 2.113944 2.176112 4.339738 4.008200 2.759855 3.398603 5.719019 5.237763 4.138948 4.589058 4.884866 6.611747 6.413714 2.489010 4.905753 0.000000 5.109172 3.264442 2.423680 4.145842 4.757059 3.839576 2.716714 3.460899 2.159140 4.636665 5.367131 3.409635 1.093892 5.506278 6.755552 3.914200 2.181550 3.440233 6.847642 7.375359 3.364910 5.132766 3.681607 0.000000 6.961095 2.866854 5.771956 7.977109 4.504110 7.702736 5.374265 4.185555 5.558842 2.188402 3.485517 6.235718 5.556273 1.092949 4.002645 6.856335 6.234005 6.853866 2.200494 3.480085 7.188331 9.155918 6.244028 5.373050 0.000000 6.381604 4.473638 6.050488 7.208563 2.904190 7.667737 5.440430 4.115718 6.555400 3.452939 2.182697 6.997319 7.489232 4.003132 1.093435 8.224174 8.646620 8.976977 3.475907 2.196519 6.917801 8.806920 5.454827 7.463056 5.096049 0.000000 2.977452 5.646814 5.877586 6.101611 6.330013 7.559912 4.752656 5.448044 3.455518 6.693216 7.054957 2.174939 3.914093 7.567368 8.242849 1.093748 3.441577 2.183224 8.669554 8.966466 6.395399 8.546035 4.846371 5.007834 7.583867 8.731184 0.000000 5.869129 5.049441 4.818608 5.997739 6.789431 6.000406 4.722940 5.475239 3.451454 6.363240 7.286498 3.902002 2.173589 6.972713 8.652092 3.439489 1.095032 2.179822 8.377196 9.112253 5.519352 7.062031 5.526724 2.514451 6.560945 9.434293 4.350088 0.000000 5.074017 6.018028 6.134145 6.781678 7.408076 7.569435 5.472191 6.236664 3.945620 7.229714 7.979882 3.426954 3.440247 7.890480 9.280604 2.171735 2.185004 1.095188 9.192152 9.807749 6.730516 8.560995 5.959113 4.353099 7.586527 9.968563 2.508729 2.521724 0.000000 8.321113 4.674421 7.488795 9.517077 5.297734 9.328372 7.034259 5.596222 7.537358 3.382789 3.899734 8.097656 7.817752 2.169955 3.456473 8.867677 8.606323 9.104225 1.095218 2.180119 8.811346 10.717210 7.674161 7.650190 2.528793 4.367506 9.467346 9.030352 9.864781 0.000000 8.092404 5.256204 7.596774 9.213972 4.721238 9.315458 7.060501 5.572361 7.920374 3.865277 3.407606 8.397614 8.570866 3.458830 2.170889 9.420168 9.572533 9.966647 2.177792 1.095042 8.706197 10.574490 7.375861 8.464854 4.369434 2.529015 9.939971 10.199331 10.852272 2.489807 0.000000 6.896147 4.983146 2.335326 3.224375 5.216929 1.020205 3.822340 4.516435 4.594006 5.923835 6.042983 5.915385 4.420477 6.941450 7.178890 6.867430 5.615662 6.735937 7.929035 8.031930 2.052602 2.170001 4.250030 3.609913 7.158144 7.556484 7.880020 5.864888 7.684675 8.811577 8.973728 0.000000 8.168946 7.183337 4.285209 3.660023 6.745778 2.132343 5.564683 6.373285 6.479881 7.999145 7.759471 7.587463 6.568591 9.117822 8.718763 8.597108 7.702465 8.644927 9.926890 9.749617 3.201827 1.105608 5.512532 5.946481 9.492624 8.810742 9.487965 8.013792 9.573264 10.860285 10.576894 2.575258 0.000000 8.086636 7.308056 4.299652 3.691377 7.331163 2.131163 5.587770 6.652963 6.096604 8.356112 8.366451 7.172663 5.893304 9.448270 9.504587 7.942439 6.796398 7.770565 10.452098 10.476982 3.220765 1.105414 5.678711 5.285299 9.651605 9.747284 8.848808 6.954705 8.581090 11.362724 11.403672 2.577458 1.800149 0.000000 7.044256 7.019184 3.927561 2.459122 6.550706 2.087378 4.935101 6.060245 5.632150 8.011302 7.761529 6.524447 5.847618 9.254112 8.848730 7.453409 6.861362 7.600585 10.163433 9.984970 2.536381 1.101317 4.690345 5.483281 9.626754 8.933748 8.247830 7.285014 8.490053 11.160915 10.876935 3.018376 1.792537 1.793316 0.000000 C16H13BrN2O3 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 0 348.08679999999976 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35BrOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2416530 0.1697630 0.1332544 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= 12403 NPrTT= 63676 LenC2= 10761 LenP2D= 34079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 7.36D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -964.488567306996 -964.323207211791 0.165360095205 -964.703873150916 -0.380665939125 -964.705114642655 -0.001241491739 -964.781554206953 -0.076439564298 -964.843215697986 -0.061661491033 -964.843977709044 -0.000762011058 -964.844502018844 -0.000524309800 -964.844575799592 -0.000073780748 -964.844585567194 -0.000009767602 -964.844586769689 -0.000001202496 -964.844586892585 -0.000000122896 -964.844586904872 -0.000000012287 -964.844586906891 -0.000000002020 -964.844586907122 -0.000000000230 -964.844586907171 -0.000000000049 -964.844586907 16 9.514352493736e+02 -5.550682836056e+03 1.981681118451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=476883893. IVT= 205015 IEndB= 205015 NGot= 939524096 MDV= 470266576 LenX= 470266576 LenY= 470205126 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=476689540. 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.40D+02 1.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.65D+02 2.06D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D+00 1.53D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 9.08D-04 2.08D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.17D-07 3.17D-05. 14 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.27D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.91D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.275 1.190 181.393 -17.206 -0.643 209.573 401.274 18.392 299.279 -36.023 11.962 459.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3283.300S 2017-10-18T06:40:18.000+02:00 -18.83933 -18.80572 -18.75009 -14.03891 -14.01774 -10.04851 -10.00288 -9.98754 -9.97421 -9.96706 -9.94777 -9.93743 -9.93700 -9.92661 -9.92284 -9.92281 -9.92137 -9.92109 -9.91852 -9.91794 -9.91730 -1.03750 -1.00884 -0.93207 -0.86430 -0.85952 -0.80679 -0.78912 -0.74892 -0.73468 -0.69306 -0.69006 -0.67414 -0.66598 -0.63794 -0.57619 -0.56901 -0.56361 -0.54998 -0.54725 -0.53041 -0.50640 -0.48340 -0.46348 -0.45744 -0.44876 -0.43295 -0.42604 -0.41879 -0.41680 -0.41073 -0.40653 -0.39542 -0.39442 -0.38736 -0.38008 -0.36608 -0.36235 -0.35699 -0.34385 -0.33990 -0.32782 -0.32572 -0.32037 -0.31703 -0.30816 -0.30004 -0.27803 -0.26135 -0.25282 -0.24432 -0.23902 -0.23600 -0.22849 -0.22637 -0.22286 -0.21993 -0.08052 -0.05110 -0.04994 -0.04629 -0.04043 -0.01870 -0.00724 0.04430 0.05220 0.05883 0.06297 0.06527 0.07616 0.08135 0.08893 0.09939 0.10449 0.11153 0.11620 0.12343 0.12735 0.13496 0.13737 0.14079 0.14128 0.14949 0.15356 0.15665 0.16704 0.16869 0.18190 0.19636 0.19742 0.21009 0.21209 0.22230 0.22372 0.23147 0.23826 0.24793 0.25410 0.25965 0.26296 0.27033 0.27671 0.28029 0.28932 0.29669 0.31364 0.31651 0.32136 0.32527 0.32702 0.33612 0.33870 0.34445 0.34545 0.35208 0.35619 0.36001 0.36453 0.36626 0.37267 0.37480 0.38755 0.39250 0.39315 0.39935 0.40141 0.40425 0.41580 0.42006 0.42642 0.42852 0.43687 0.44589 0.45403 0.46506 0.46760 0.47974 0.48711 0.49362 0.50264 0.50966 0.51662 0.52998 0.55017 0.55314 0.57198 0.57720 0.58719 0.60249 0.60358 0.60814 0.61151 0.61496 0.62409 0.64180 0.64892 0.65532 0.69254 0.69717 0.71433 0.72360 0.75320 0.76561 0.78521 0.79218 0.81777 0.84192 0.84449 0.87242 0.88287 0.89759 0.89888 0.91091 0.91563 0.92426 0.93084 0.95263 0.96564 0.98539 0.99319 1.00980 1.02283 1.04803 1.05546 1.07441 1.07830 1.09516 1.11155 1.12194 1.13586 1.17039 1.18806 1.21373 1.23732 1.26756 1.26877 1.29635 1.31926 1.39510 1.44987 1.46762 1.49213 1.66949 1.76554 1.79082 8.03115 22.27421 22.35271 22.37090 22.47393 22.51323 22.53552 22.53688 22.55716 22.56431 22.61392 22.62934 22.65002 22.65901 22.68201 22.75528 22.77664 31.46086 31.53861 41.51739 41.53402 41.53442 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 35 Br O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.009665 -0.241700 -0.330671 -0.273098 -0.039067 -0.377878 -0.340337 0.245098 0.575925 0.252705 0.039080 -0.442226 -0.334589 -0.368274 -0.345931 -0.192194 -0.234089 -0.235222 -0.210309 -0.223265 0.328763 -0.605453 0.318609 0.265901 0.255602 0.258589 0.249663 0.230633 0.235857 0.232171 0.232002 0.328872 0.232021 0.229986 0.273162 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 16 17 18 19 20 21 22 Br O O O N N C C C C C C C C C C C C C C C C 0.009665 -0.241700 -0.330671 -0.273098 -0.039067 -0.049005 -0.021728 0.245098 0.575925 0.252705 0.039080 -0.442226 -0.068688 -0.112672 -0.087342 0.057468 -0.003456 0.000634 0.021862 0.008737 0.328763 0.129716 0.00000 3.60197966e-01 8.44996233e-01 1.72298239e+00 2.45275282e+02 1.19041384e+00 1.81393066e+02 -1.72055313e+01 -6.43468833e-01 2.09572825e+02 -4.4682 -2.5718 -0.0003 0.0006 0.0006 6.3481 11.0036 20.7066 29.1079 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 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|A|A|A 10.7840 20.6746 29.0981 37.3265 48.3571 55.3384 100.9137 104.8286 122.9283 151.0432 165.5950 177.7340 208.2626 233.7697 255.1242 276.1709 283.8358 313.4022 349.2565 373.5538 433.8254 443.3410 452.5919 496.8874 537.5613 558.7634 576.4387 578.3438 611.1806 615.0808 638.1898 671.0974 687.8955 690.9713 727.4574 753.8260 754.5899 765.5905 768.9760 806.7803 833.9978 856.2308 863.5269 870.7509 877.5413 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