Gaussian 09 GINC-KIMIK2072 CBGUSER 000219355 EM64L-G09RevD.01 28-Nov-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 276.0192999999998 0 1 AuxInfo=1/0/N:16,15,8,12,7,6,11,10,9,14,13,1,5,4,3,2/CRV:10.3,11.3,13.1,14.1/rA:31BrOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s1s6;s7s11;s2s4s9;s3s5s10;s2;s3;s6;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11844.inp" -scrdir="/scratch/" chk=000219355.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219355 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 15 15 15 16 16 16 11 13 15 14 16 13 14 8 9 11 17 8 10 12 18 19 20 10 13 21 14 22 12 23 24 25 26 27 28 29 30 31 1.973 1.3785 1.4525 1.3777 1.4535 1.2064 1.2072 1.5559 1.5626 1.551 1.1003 1.5533 1.5651 1.5548 1.0967 1.1046 1.0954 1.5624 1.5145 1.1206 1.5138 1.1202 1.5463 1.1096 1.103 1.1022 1.0956 1.0943 1.0943 1.0954 1.0939 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 13 14 8 8 8 9 9 11 8 8 8 10 10 12 6 6 6 7 7 19 6 6 6 10 10 13 7 7 7 9 9 14 1 1 1 6 6 12 7 7 7 11 11 24 2 2 4 3 3 5 2 2 2 26 26 27 3 3 3 29 29 30 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 9 11 17 11 17 17 10 12 18 12 18 18 7 19 20 19 20 20 10 13 21 13 21 21 9 14 22 14 22 22 6 12 23 12 23 23 11 24 25 24 25 25 4 9 9 5 10 10 26 27 28 27 28 28 29 30 31 30 31 31 116.9223 116.7901 101.3925 99.9005 116.3292 110.021 113.3401 114.3947 101.7164 102.1251 116.1372 107.2637 113.9377 114.2196 94.032 113.0941 114.5985 113.4998 114.427 107.0602 103.3412 110.1053 111.852 116.0173 108.9955 106.6301 102.9806 111.4396 110.7643 116.8499 108.7457 106.0739 113.5275 113.0645 103.9856 104.0997 110.6821 111.6923 102.9117 111.2553 112.2465 111.0974 113.7303 105.7552 121.9464 108.2578 129.6881 121.6059 111.294 127.0517 102.4695 109.1336 109.937 112.0522 112.098 110.8104 102.5764 108.6809 110.3132 112.1254 112.0716 110.7411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 13 13 13 16 16 14 14 14 9 9 9 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 9 9 9 17 17 17 10 10 10 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 10 10 10 18 18 18 6 6 6 13 13 13 21 21 21 6 6 10 10 21 21 7 7 9 9 22 22 1 1 1 6 6 6 23 23 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 15 15 15 14 14 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 4 9 26 27 28 5 10 29 30 31 7 19 20 7 19 20 7 19 20 10 13 21 10 13 21 10 13 21 1 12 23 1 12 23 1 12 23 6 19 20 6 19 20 6 19 20 9 14 22 9 14 22 9 14 22 11 24 25 11 24 25 11 24 25 7 14 22 7 14 22 7 14 22 2 4 2 4 2 4 3 5 3 5 3 5 7 24 25 7 24 25 7 24 25 -2.4584 -179.0269 -173.5265 67.5444 -54.1823 -2.0928 -179.7302 -165.9383 75.1942 -46.3926 56.0082 -61.6773 175.2309 -56.9274 -174.6128 62.2954 179.4194 61.734 -61.3578 -35.7747 88.7576 -152.8732 69.3012 -166.1666 -47.7973 -161.205 -36.6727 81.6966 162.3727 39.0112 -81.133 56.2908 -67.0707 172.7851 -72.6311 164.0074 43.8633 -55.8464 61.5037 -175.2086 54.9198 172.2699 -64.4423 179.8663 -62.7836 60.5042 35.1252 -90.9238 151.2357 -71.6781 162.273 44.4324 160.8788 34.8298 -83.0108 -32.0545 86.9855 -154.7276 74.4605 -166.4995 -48.2126 -158.2613 -39.2213 79.0656 0.4492 122.9372 -117.0949 -120.1395 2.3485 122.3165 119.5403 -117.9717 1.9963 174.2862 -1.9295 -68.835 114.9493 52.7525 -123.4632 57.4763 -120.0024 -60.5108 122.0105 178.1086 0.6299 -128.0188 112.8313 -6.3464 -4.3562 -123.5061 117.3162 115.1043 -4.0456 -123.2233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 7498 LenP2D= 25264. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 9.05D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00359 0.00472 0.00585 0.00994 0.01056 0.01618 0.01974 0.01984 0.02261 0.02772 0.02915 0.03210 0.03838 0.03987 0.04331 0.04469 0.04588 0.04691 0.04809 0.05010 0.05224 0.05284 0.05444 0.05668 0.05774 0.06254 0.06453 0.06646 0.07344 0.07571 0.08583 0.09346 0.09693 0.10181 0.10188 0.10494 0.10644 0.10691 0.11398 0.13388 0.13823 0.15895 0.16000 0.16005 0.16025 0.16051 0.16075 0.16719 0.17665 0.21892 0.23197 0.23559 0.24337 0.24765 0.24990 0.25069 0.25325 0.25659 0.26245 0.26620 0.27633 0.28097 0.29326 0.31063 0.31520 0.31991 0.32722 0.33080 0.33348 0.33540 0.33654 0.34037 0.34166 0.34187 0.34202 0.34242 0.34318 0.34349 0.34569 0.35418 0.37829 0.38225 0.47102 0.49756 0.86038 1.01049 RFO step: Lambda=-1.30614279D-07. 1 2 3 0.00105342 0.00000108 0.00000000 0.00000101 0.00000020 0.00000020 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 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 A61 A62 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.87298 2.63993 2.80018 2.64686 2.80127 2.36350 2.36394 2.95068 2.93687 2.92580 2.07621 2.94180 2.97571 2.94688 2.08113 2.07870 2.08734 3.00779 2.87901 2.08930 2.87527 2.08292 2.95889 2.07969 2.08779 2.08301 2.07636 2.08423 2.08500 2.07681 2.08422 2.08459 2.01895 2.01915 1.77581 1.73056 2.03458 1.92672 1.97552 1.99545 1.79067 1.77510 2.03807 1.87617 1.97655 1.98489 1.64753 1.95971 1.97803 1.98593 1.96887 1.91324 1.81292 1.94863 1.93832 2.02360 1.88846 1.85258 1.77746 1.96203 1.92580 2.05236 1.91766 1.82950 1.99390 1.97365 1.76853 1.82425 1.93879 1.97015 1.78465 1.93977 1.96820 1.92407 1.96726 1.87994 2.14722 1.91956 2.21507 2.13678 1.96191 2.18323 1.82929 1.92231 1.92240 1.94067 1.94455 1.90387 1.82898 1.92355 1.92198 1.94101 1.94483 1.90279 -0.04412 -3.13363 -3.11098 1.08329 -1.01743 -0.03507 -3.12513 -3.09652 1.09689 -1.00302 0.96968 -1.08889 3.01461 -1.00610 -3.06467 1.03883 3.12726 1.06870 -1.11099 -0.62504 1.56799 -2.65126 1.19911 -2.89104 -0.82711 -2.82212 -0.62908 1.43485 2.84856 0.68243 -1.44738 0.99407 -1.17206 2.98133 -1.25716 2.85989 0.73009 -0.96353 1.07345 -3.01600 0.97651 3.01350 -1.07595 -3.13570 -1.09872 1.09501 0.59696 -1.61534 2.63246 -1.26642 2.80447 0.76909 2.80922 0.59692 -1.43846 -0.56741 1.48540 -2.68473 1.30689 -2.92349 -0.81044 -2.77368 -0.72086 1.39219 0.01907 2.17126 -2.02233 -2.12542 0.02677 2.11637 2.08006 -2.05094 0.03866 3.11501 0.02803 -1.09675 2.09946 1.00048 -2.08650 1.13941 -1.94902 -0.91618 2.27857 -3.05157 0.14318 -2.25283 1.96636 -0.13486 -0.07378 -2.13777 2.04419 2.03532 -0.02867 -2.12990 -0.00004 0.00007 -0.00003 -0.00003 -0.00002 -0.00008 -0.00004 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 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-0.00066 -0.00061 0.00009 -0.00054 -0.00040 -0.00041 -0.00037 0.00026 0.00016 0.00007 -0.00014 -0.00023 -0.00033 0.00027 0.00017 0.00008 -0.00046 -0.00069 -0.00065 -0.00044 -0.00068 -0.00063 -0.00046 -0.00069 -0.00065 0.00054 0.00037 0.00074 0.00055 0.00038 0.00075 0.00037 0.00020 0.00058 0.00000 0.00012 0.00018 -0.00003 0.00009 0.00016 0.00007 0.00019 0.00026 -0.00031 -0.00012 -0.00063 -0.00046 -0.00026 -0.00078 -0.00050 -0.00030 -0.00082 0.00030 0.00005 0.00030 0.00040 0.00015 0.00040 0.00038 0.00013 0.00038 0.00044 0.00064 0.00045 0.00075 0.00095 0.00076 0.00088 0.00108 0.00089 -0.00007 -0.00073 -0.00037 -0.00104 -0.00042 -0.00108 -0.00237 -0.00301 -0.00239 -0.00302 -0.00194 -0.00258 -0.00052 -0.00038 -0.00052 -0.00039 -0.00025 -0.00039 -0.00067 -0.00054 -0.00068 3.87231 2.64029 2.79993 2.64684 2.80106 2.36338 2.36392 2.95053 2.93690 2.92606 2.07621 2.94183 2.97555 2.94690 2.08110 2.07867 2.08731 3.00795 2.87893 2.08928 2.87507 2.08296 2.95897 2.07974 2.08771 2.08299 2.07636 2.08422 2.08498 2.07680 2.08420 2.08455 2.01883 2.01913 1.77572 1.73049 2.03461 1.92713 1.97557 1.99515 1.79074 1.77523 2.03789 1.87609 1.97654 1.98497 1.64748 1.95981 1.97791 1.98601 1.96875 1.91331 1.81282 1.94848 1.93873 2.02354 1.88851 1.85248 1.77746 1.96233 1.92591 2.05207 1.91734 1.82970 1.99397 1.97378 1.76870 1.82418 1.93870 1.96992 1.78459 1.93975 1.96822 1.92390 1.96728 1.88013 2.14695 1.91958 2.21535 2.13662 1.96184 2.18349 1.82928 1.92237 1.92248 1.94066 1.94454 1.90376 1.82898 1.92358 1.92200 1.94101 1.94485 1.90273 -0.04356 -3.13372 -3.11162 1.08264 -1.01804 -0.03498 -3.12567 -3.09692 1.09648 -1.00339 0.96993 -1.08873 3.01467 -1.00624 -3.06490 1.03850 3.12753 1.06887 -1.11091 -0.62550 1.56730 -2.65191 1.19866 -2.89172 -0.82775 -2.82258 -0.62978 1.43420 2.84910 0.68280 -1.44663 0.99462 -1.17167 2.98208 -1.25679 2.86010 0.73067 -0.96354 1.07357 -3.01582 0.97649 3.01359 -1.07579 -3.13563 -1.09853 1.09527 0.59665 -1.61546 2.63183 -1.26688 2.80420 0.76830 2.80872 0.59662 -1.43928 -0.56711 1.48545 -2.68443 1.30729 -2.92334 -0.81003 -2.77330 -0.72073 1.39257 0.01951 2.17190 -2.02188 -2.12466 0.02772 2.11713 2.08094 -2.04986 0.03954 3.11494 0.02730 -1.09713 2.09842 1.00006 -2.08758 1.13704 -1.95203 -0.91857 2.27555 -3.05351 0.14061 -2.25334 1.96598 -0.13538 -0.07416 -2.13802 2.04380 2.03465 -0.02921 -2.13058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.005253 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.827797e-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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 15 15 15 16 16 16 11 13 15 14 16 13 14 8 9 11 17 8 10 12 18 19 20 10 13 21 14 22 12 23 24 25 26 27 28 29 30 31 2.0495 1.397 1.4818 1.4007 1.4824 1.2507 1.2509 1.5614 1.5541 1.5483 1.0987 1.5567 1.5747 1.5594 1.1013 1.1 1.1046 1.5917 1.5235 1.1056 1.5215 1.1022 1.5658 1.1005 1.1048 1.1023 1.0988 1.1029 1.1033 1.099 1.1029 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A61 A62 13 14 8 8 8 9 9 11 8 8 8 10 10 12 6 6 6 7 7 19 6 6 6 10 10 13 7 7 7 9 9 14 1 1 1 6 6 12 7 7 7 11 11 24 2 2 4 3 3 5 2 2 2 26 26 27 3 3 3 29 29 30 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 9 11 17 11 17 17 10 12 18 12 18 18 7 19 20 19 20 20 10 13 21 13 21 21 9 14 22 14 22 22 6 12 23 12 23 23 11 24 25 24 25 25 4 9 9 5 10 10 26 27 28 27 28 28 29 30 31 30 31 31 115.677 115.689 101.7465 99.1538 116.5729 110.3927 113.1888 114.331 102.5981 101.7057 116.7728 107.4968 113.2482 113.7259 94.3962 112.2829 113.3327 113.7855 112.8077 109.6203 103.8729 111.6482 111.0574 115.9437 108.2009 106.1448 101.8412 112.416 110.3401 117.5918 109.8736 104.8224 114.2419 113.0816 101.3293 104.5221 111.0847 112.8811 102.2531 111.1409 112.7696 110.2413 112.7159 107.7124 123.0269 109.9824 126.9141 122.4282 112.4093 125.0899 104.8107 110.14 110.1451 111.192 111.4147 109.0837 104.793 110.2114 110.1215 111.2118 111.4308 109.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 13 13 13 16 16 14 14 14 9 9 9 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 9 9 9 17 17 17 10 10 10 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 10 10 10 18 18 18 6 6 6 13 13 13 21 21 21 6 6 10 10 21 21 7 7 9 9 22 22 1 1 1 6 6 6 23 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 15 15 15 14 14 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 4 9 26 27 28 5 10 29 30 31 7 19 20 7 19 20 7 19 20 10 13 21 10 13 21 10 13 21 1 12 23 1 12 23 1 12 23 6 19 20 6 19 20 6 19 20 9 14 22 9 14 22 9 14 22 11 24 25 11 24 25 11 24 25 7 14 22 7 14 22 7 14 22 2 4 2 4 2 4 3 5 3 5 3 5 7 24 25 7 24 25 7 24 -2.5278 -179.5438 -178.2462 62.0681 -58.2945 -2.0091 -179.0565 -177.4173 62.8472 -57.4689 55.5583 -62.3886 172.7243 -57.6455 -175.5924 59.5205 179.1788 61.232 -63.6551 -35.8122 89.8393 -151.9062 68.7039 -165.6446 -47.3901 -161.6954 -36.0438 82.2106 163.2103 39.1003 -82.9285 56.9562 -67.1539 170.8174 -72.0301 163.8599 41.8311 -55.2064 61.5041 -172.8042 55.9501 172.6607 -61.6476 -179.6627 -62.9521 62.7396 34.2035 -92.5522 150.8291 -72.5603 160.684 44.0653 160.9566 34.2008 -82.4178 -32.5103 85.1072 -153.8238 74.879 -167.5035 -46.4345 -158.92 -41.3024 79.7665 1.0926 124.4038 -115.8712 -121.7774 1.5339 121.2589 119.1785 -117.5102 2.2148 178.477 1.6062 -62.8393 120.2899 57.3232 -119.5475 65.2833 -111.6708 -52.4935 130.5524 -174.8421 8.2038 -129.0774 112.6644 -7.7269 -4.227 -122.4852 117.1235 116.6153 -1.6429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.0192999999998 AuxInfo=1/0/N:16,15,8,12,7,6,11,10,9,14,13,1,5,4,3,2/CRV:10.3,11.3,13.1,14.1/rA:31BrOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s1s6;s7s11;s2s4s9;s3s5s10;s2;s3;s6;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185585 0.000000 6.107411 3.250058 0.000000 5.205129 2.261789 3.277103 0.000000 6.238921 3.482231 2.258005 4.715847 0.000000 2.956612 3.722525 3.692625 2.873274 4.755499 0.000000 4.011581 4.398822 2.906485 4.232767 3.516850 2.274514 0.000000 4.206956 4.325236 2.952846 3.365372 4.381711 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5.853455 5.681673 4.974667 6.436721 2.198691 3.184132 2.801506 3.508357 4.011646 1.100524 2.236701 4.703382 5.406502 7.120318 7.140550 2.503909 4.040880 3.822427 2.611343 3.709118 4.359837 0.000000 3.702200 6.289543 5.248374 5.967397 5.464436 3.232310 2.212499 2.878778 4.003151 3.500056 2.206642 1.104811 5.395071 4.704887 7.674168 6.576221 4.105910 2.506429 3.909254 2.719511 4.351961 3.635035 2.376212 0.000000 2.932740 5.399306 4.960082 5.697306 4.581750 3.214444 2.230999 3.381738 3.312525 2.689515 2.235993 1.102281 4.818103 4.024400 6.868992 6.298906 4.217542 2.754300 4.309941 3.768427 3.310700 2.327205 3.001464 1.782314 0.000000 7.204131 2.058003 4.306707 3.801019 4.552175 5.808961 6.320537 6.296285 4.449066 4.901622 6.977831 7.247118 3.315794 4.350978 1.098761 4.465155 5.953715 6.880023 5.813548 7.361156 4.514986 5.189202 7.902935 8.285933 7.306722 0.000000 6.690161 2.130163 4.644697 2.730186 5.537080 5.178314 6.308251 5.885375 4.131216 5.105165 6.472629 7.106301 2.742525 4.936895 1.102928 5.104134 4.995714 7.050792 5.411255 6.847638 4.225481 5.588543 7.237693 8.111451 7.349279 1.816558 0.000000 7.246848 2.130535 3.390896 2.710240 4.544773 5.167466 5.760421 5.387605 4.120555 4.638074 6.567743 6.887468 2.715489 4.001452 1.103332 3.491468 5.189831 6.273390 4.672148 6.361105 4.589415 5.285922 7.361580 7.818482 7.213323 1.819307 1.797086 0.000000 8.162961 4.290651 2.058430 4.219618 3.793930 5.466596 4.920434 4.664989 4.890789 4.486920 6.728652 6.451146 4.207624 3.319562 4.325791 1.099000 5.831191 4.830709 3.686862 5.385160 5.832731 5.354519 7.400462 7.044852 6.968591 4.798436 5.157500 3.464858 0.000000 8.163510 4.788541 2.131559 5.287195 2.736459 5.800287 4.555973 4.864405 5.105323 4.149187 6.757002 6.079904 4.873727 2.752417 5.169084 1.102923 6.454224 4.155196 4.152309 5.593628 5.959365 4.776485 7.522571 6.615444 6.406863 5.399511 6.163206 4.570051 1.816965 0.000000 7.961213 3.583202 2.130576 4.507556 2.687656 5.731813 5.052383 5.233902 4.704646 4.133893 6.870531 6.491345 4.063286 2.712195 3.632309 1.103116 6.243113 5.015871 4.483099 6.160853 5.405692 4.707260 7.738526 7.253002 6.732105 3.720295 4.674913 3.049650 1.819499 1.796214 0.000000 0.6758036 0.2554486 0.2228430 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 189 189 189 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 7484 LenP2D= 25156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 9.79D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -741.202098588773 -741.123092384836 0.079006203938 -741.419429984710 -0.296337599875 -741.415513485991 0.003916498719 -741.492597674147 -0.077084188155 -741.520245850561 -0.027648176414 -741.520535791645 -0.000289941084 -741.520585050496 -0.000049258851 -741.520588831871 -0.000003781375 -741.520589517708 -0.000000685837 -741.520589589389 -0.000000071681 -741.520589594280 -0.000000004891 -741.520589594656 -0.000000000376 -741.520589594638 0.000000000018 -741.520589594643 -0.000000000005 -741.520589595 15 7.299287450235e+02 -4.115348158122e+03 1.450364862183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 402653184 MDV= 234409222 LenX= 234409222 LenY= 234372300 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.88004925e-01 -5.62128373e-01 -7.52140049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009052393 0.012559139 0.013786084 -0.003045519 -0.009007471 0.017793281 -0.008472914 0.009566392 -0.014416382 0.006272371 0.022864513 -0.064555207 0.033447067 -0.026903643 0.053635338 0.000339116 0.002342729 -0.001077146 -0.001807736 0.001177606 -0.002815221 0.006128115 0.001365398 -0.002516579 -0.013682824 0.011064957 -0.004959197 -0.003386602 -0.009779513 0.017783134 0.000973640 -0.002571781 -0.016943950 -0.000537411 -0.012804338 0.003176329 -0.011961366 -0.018760266 0.051293407 -0.032955605 0.021860218 -0.029731475 0.004153610 -0.000332265 0.006242929 0.002418032 0.002017628 -0.006556728 -0.000362793 -0.000212615 0.001041217 0.000600270 -0.002840559 0.001054905 -0.002463045 0.001327705 0.003616499 -0.007690656 -0.001525914 -0.001330968 0.003321874 -0.004449888 -0.008727046 0.004183500 -0.001135913 -0.009917847 0.004095472 0.001108364 0.003537891 -0.000718382 -0.000111692 -0.002731030 0.000948755 0.002107530 0.001110837 0.005966063 0.003360237 -0.000376785 0.002873922 0.006077313 -0.002319203 0.004971052 0.000272330 -0.004691887 0.005977880 -0.002371565 -0.002700422 0.004554803 -0.006042533 -0.000366934 0.004911703 -0.000222105 0.002662156 0.064555207 0.014018960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.533718318379 -741.533727995490 -0.000009677110 -741.533727070512 0.000000924977 -741.533728148675 -0.000001078162 -741.533728179971 -0.000000031296 -741.533728184369 -0.000000004398 -741.533728184643 -0.000000000274 -741.533728184674 -0.000000000032 -741.533728184670 0.000000000005 -741.533728185 9 7.291973788481e+02 -4.087129521272e+03 1.436719239806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 402653184 MDV= 234409222 LenX= 234409222 LenY= 234372300 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= 18336 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814161 -18.810541 -18.764782 -18.764116 -10.033310 -10.032659 -9.965736 -9.957068 -9.953872 -9.935298 -9.933369 -9.927515 -9.924149 -9.916477 -9.905430 -1.015210 -1.010085 -0.935098 -0.934199 -0.825628 -0.743774 -0.713460 -0.693885 -0.664081 -0.655547 -0.636638 -0.592235 -0.541774 -0.514960 -0.510663 -0.490609 -0.483800 -0.459422 -0.442621 -0.433404 -0.424596 -0.415054 -0.412161 -0.411967 -0.403827 -0.377806 -0.374467 -0.373407 -0.352423 -0.344403 -0.332124 -0.327449 -0.324143 -0.317839 -0.310769 -0.309091 -0.303366 -0.297260 -0.288742 -0.264303 -0.259854 -0.243029 -0.240611 -0.232795 -0.228337 -0.061554 -0.055464 -0.041754 0.026173 0.028061 0.041645 0.044595 0.055196 0.068202 0.083766 0.089452 0.095298 0.103103 0.112568 0.116544 0.129012 0.132017 0.139268 0.148796 0.152519 0.155098 0.160451 0.165059 0.172407 0.175975 0.181049 0.187149 0.197395 0.201668 0.208562 0.214749 0.217347 0.230801 0.237035 0.248002 0.257639 0.260806 0.272659 0.277926 0.294474 0.301302 0.303838 0.314237 0.318881 0.322581 0.328261 0.348299 0.357894 0.378697 0.385705 0.396610 0.402627 0.410256 0.413160 0.422940 0.434488 0.440050 0.445978 0.452047 0.461629 0.470000 0.479492 0.488316 0.494075 0.509868 0.510941 0.530065 0.545555 0.563577 0.573611 0.588196 0.631996 0.666878 0.694846 0.727477 0.737282 0.750212 0.786032 0.796585 0.810921 0.822595 0.832569 0.854179 0.875186 0.885566 0.913745 0.940689 0.964270 0.988200 0.997547 1.011020 1.030365 1.033751 1.061626 1.074009 1.077904 1.087485 1.094991 1.102738 1.121421 1.146039 1.165290 1.178963 1.203092 1.218627 1.262425 1.305282 1.322739 1.374900 1.447747 1.557342 1.664974 1.702684 1.721185 1.786551 6.977703 22.363741 22.487923 22.495860 22.501474 22.512281 22.584388 22.612239 22.648744 22.665120 22.668512 22.694397 41.504767 41.524129 41.539785 41.568177 29.115812 29.115701 29.116816 29.116704 15.955987 15.956186 15.959716 15.958455 15.958387 15.956421 15.955901 15.958382 15.957283 15.956977 15.956300 2.462567 2.514860 2.825618 2.822928 1.263452 0.951719 1.278692 1.512831 1.567695 1.571463 1.418652 1.563133 1.508563 1.649136 1.509336 1.387283 1.429053 1.164550 1.196669 1.265998 1.334517 1.310154 1.155516 2.049456 2.151806 1.508468 1.376256 1.290216 1.531681 1.325556 1.332972 1.282708 1.371607 1.545982 1.393901 1.676321 1.991068 1.695495 1.358333 2.317609 2.316187 0.875182 0.813636 2.323120 2.411716 2.102317 1.558185 2.347594 1.632458 0.642727 1.453016 0.845556 0.575961 1.154718 1.269021 1.203423 1.256799 1.361935 1.207954 1.237291 1.363970 1.344736 1.235632 1.498854 1.352341 1.929134 1.464848 1.542579 1.521630 1.485263 1.337294 1.357962 1.573332 1.627492 1.158424 1.554857 2.155693 2.009843 1.447571 1.474322 1.423142 1.740151 1.729634 1.760870 1.313307 1.649250 1.744378 2.077863 1.662666 1.648625 1.579491 1.851505 1.625730 1.953993 1.677943 1.838074 2.087079 1.965923 2.051426 1.760280 2.181287 1.884143 2.410061 2.142608 1.780555 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-0.14790 -0.08561 -0.08651 0.11108 0.29719 -0.04088 0.35298 0.34519 0.00422 0.01494 -0.08378 -0.01823 -0.12342 -0.08889 -0.00378 -0.00926 0.01930 0.00260 -0.00872 0.00589 0.05432 0.02746 0.01932 -0.01772 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21334 0.76496 1.30925 1.21938 1.12447 0.52528 0.44147 0.35131 0.02914 0.03058 0.02806 1.13240 0.85926 0.95021 0.90393 1.01892 1.21676 1.17900 0.20214 0.42832 0.38298 1.13240 0.85927 0.94900 0.90328 1.05241 1.23899 1.12381 0.26013 0.45700 0.31189 1.13253 0.85914 0.97675 0.85422 1.25470 1.05694 1.06644 0.42270 0.34817 0.25333 1.13254 0.85914 0.97745 0.85461 1.21043 1.02651 1.13850 0.36751 0.33387 0.32295 1.17436 0.81404 0.72624 0.59395 0.83549 0.91453 0.85905 -0.01587 0.19036 0.06618 1.17439 0.81407 0.72668 0.59319 0.84152 0.91488 0.83668 0.02717 0.24699 0.01213 1.17431 0.81414 0.72296 0.65642 0.94484 0.82742 0.88277 0.33743 0.08079 0.10640 1.17430 0.81395 0.72287 0.63134 0.86067 0.85508 0.91723 0.05697 0.07269 0.07283 1.17433 0.81396 0.72506 0.63135 0.85463 0.83418 0.93447 0.03617 0.01800 0.16203 1.17460 0.81394 0.72404 0.79260 0.91247 0.81629 0.77690 0.18531 0.11801 0.23019 1.17432 0.81416 0.72517 0.63608 0.87721 0.84339 0.93208 0.10639 0.08528 0.24987 1.17466 0.81377 0.80598 0.27403 0.84018 0.77584 0.80845 0.07758 0.15491 0.07441 1.17467 0.81375 0.80571 0.28318 0.88141 0.76480 0.77797 0.08161 0.14899 0.06608 1.17437 0.81431 0.75115 0.67698 0.74797 0.90993 0.97199 0.10459 0.16550 0.19102 1.17437 0.81431 0.75147 0.67331 0.71100 0.94445 0.97302 0.07883 0.18345 0.19920 0.51330 0.19337 0.51707 0.22185 0.51005 0.19421 0.51438 0.25058 0.50726 0.20544 0.51363 0.21948 0.51476 0.16811 0.51374 0.23699 0.51159 0.23438 0.51282 0.25008 0.50982 0.24471 0.51060 0.25190 0.51285 0.25225 0.51001 0.24588 0.50972 0.24825 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 Br O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.037239 -0.273929 -0.288185 -0.224923 -0.223512 -0.158317 -0.187705 -0.547485 -0.177929 -0.184172 -0.544346 -0.443940 0.200179 0.201831 -0.507812 -0.503409 0.293334 0.261073 0.295735 0.235034 0.287297 0.266894 0.317125 0.249272 0.254029 0.237096 0.245469 0.237494 0.234902 0.244113 0.242028 0.00000 6.16503104e-01 -5.72119136e-01 -8.21131132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5670 -1.4542 -2.0871 2.9877 -94.6683 -105.0164 -110.1678 9.5581 1.4241 8.9710 8.6159 -1.7322 -6.8837 9.5581 1.4241 8.9710 179.7533 -33.0170 -33.0775 44.3303 -21.3987 -44.0068 22.8079 -12.4827 -12.4697 23.6097 -3261.2097 -1393.8780 -701.9454 239.7511 212.3358 182.9478 -8.9284 139.2447 -35.6115 -749.5171 -664.1566 -384.0859 18.8245 38.2487 47.7637 0 -741.5337282 4.38E-9 3.766E-5 6.4056951,-1.2878591,-5.1178361,7.106211,1.0587547,6.6697074 C01 [X(C11H15Br1O4)] 0.6165031 -0.5721191 -0.8211311 @ 0.000003984 -0.000008682 -0.000039935 0.000106711 0.000019532 0.000017592 0.000017808 -0.000029003 0.000028249 0.000035601 -0.000045898 0.000066583 0.000013962 0.000039002 -0.000034826 0.000055416 -0.000020289 0.000041300 -0.000022400 0.000032988 0.000024565 0.000047170 -0.000012267 -0.000028265 0.000044917 0.000075410 -0.000050707 0.000082040 -0.000144433 -0.000028022 -0.000059245 0.000040089 -0.000006650 -0.000017286 -0.000029500 0.000049519 -0.000140926 0.000017811 -0.000083250 -0.000095297 0.000021781 0.000014025 -0.000011372 -0.000012200 -0.000009143 0.000002243 0.000000872 0.000017182 -0.000012735 -0.000003567 -0.000010346 0.000004699 0.000012488 -0.000004787 -0.000006885 -0.000007868 0.000004838 -0.000001161 0.000000141 0.000021905 0.000027850 0.000010371 0.000008877 -0.000035499 0.000036800 0.000021388 -0.000017511 -0.000004218 -0.000004910 0.000013173 0.000033814 -0.000010239 0.000000751 0.000020738 -0.000012194 -0.000006523 -0.000000496 -0.000004113 0.000008114 -0.000019205 -0.000017604 -0.000004272 0.000004760 0.000005524 -0.000010501 -0.000017753 0.000008361 -0.000004186 0.000007426 0.000017984 -0.000018638 -0.000018647 -0.000002896 276.0192999999998 AuxInfo=1/0/N:16,15,8,12,7,6,11,10,9,14,13,1,5,4,3,2/CRV:10.3,11.3,13.1,14.1/rA:31BrOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s1s6;s7s11;s2s4s9;s3s5s10;s2;s3;s6;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219355 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0192999999998 0 1 AuxInfo=1/0/N:16,15,8,12,7,6,11,10,9,14,13,1,5,4,3,2/CRV:10.3,11.3,13.1,14.1/rA:31BrOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s1s6;s7s11;s2s4s9;s3s5s10;s2;s3;s6;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12554.inp" -scrdir="/scratch/" chk=000219355-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219355 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000461 0.000112 0.042868 0.015233 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.200674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.6791699535 191 439 191 60 60 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 31 31 31 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 0 276.0192999999998 AuxInfo=1/0/N:16,15,8,12,7,6,11,10,9,14,13,1,5,4,3,2/CRV:10.3,11.3,13.1,14.1/rA:31BrOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s1s6;s7s11;s2s4s9;s3s5s10;s2;s3;s6;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316888 0.000000 6.231100 3.057125 0.000000 5.252594 2.328190 3.318182 0.000000 6.334892 3.595380 2.325052 4.965901 0.000000 3.033693 3.772079 3.768677 2.882712 4.836721 0.000000 4.097639 4.411840 3.045255 4.296884 3.512717 2.287824 0.000000 4.283057 4.358257 3.110179 3.426861 4.449458 1.561432 1.556732 0.000000 3.352328 2.393177 3.039983 2.484806 3.712509 1.554127 2.457961 2.416905 0.000000 4.057353 3.054780 2.429357 3.649558 2.463379 2.476868 1.574677 2.443840 1.591654 0.000000 2.049494 4.925259 4.880551 4.387333 5.443143 1.548267 2.433078 2.367357 2.547419 2.998632 0.000000 3.027912 5.251350 4.529731 5.123112 4.674430 2.462635 1.559421 2.416662 2.977826 2.527440 1.565779 0.000000 4.603102 1.396993 2.820785 1.250711 3.982125 2.546237 3.624758 3.202282 1.523507 2.641242 3.891720 4.428374 0.000000 5.548625 2.953349 1.400661 3.881002 1.250945 3.676637 2.573309 3.270930 2.663037 1.521529 4.453670 3.875910 2.963195 0.000000 6.650772 1.481793 3.781322 2.736307 4.530991 4.982506 5.724238 5.482413 3.769556 4.438723 6.267361 6.666521 2.437458 4.034427 0.000000 7.685338 3.872810 1.482368 4.308785 2.728777 5.228671 4.403377 4.485485 4.452781 3.795038 6.358336 5.922993 3.971695 2.441179 4.141162 0.000000 3.379285 4.023236 4.382579 2.587560 5.710681 1.098684 3.338176 2.275962 2.228701 3.461222 2.237395 3.456016 2.684911 4.517180 5.020435 5.764948 0.000000 5.079714 5.118772 3.148603 5.104825 3.414652 3.342401 1.101287 2.276131 3.447806 2.249766 3.418781 2.242015 4.462413 2.711810 6.355202 4.269430 4.348058 0.000000 5.174389 4.050781 2.429720 2.948581 4.255012 2.224997 2.239351 1.100002 2.679980 2.718892 3.380070 3.429448 2.934858 3.044455 4.959315 3.674411 2.672048 2.704094 0.000000 4.649515 5.430702 4.044733 4.257024 5.407215 2.241509 2.230831 1.104571 3.430189 3.453187 2.614086 2.680981 4.212921 4.276292 6.508406 5.316571 2.704030 2.691036 1.801683 0.000000 2.755623 2.583487 3.971623 3.137311 4.172206 2.207360 3.188222 3.366609 1.105611 2.203419 2.710660 3.273689 2.116650 3.347925 3.984420 5.315097 2.735964 4.190338 3.764322 4.288849 0.000000 3.882898 3.484113 3.320280 4.506218 2.527394 3.191664 2.213848 3.375805 2.222850 1.102232 3.289829 2.638136 3.370036 2.094764 4.916011 4.532514 4.191763 2.745919 3.793790 4.289897 2.312083 0.000000 2.509533 5.853455 5.681673 4.974666 6.436721 2.198691 3.184132 2.801506 3.508357 4.011646 1.100524 2.236701 4.703382 5.406502 7.120319 7.140550 2.503909 4.040881 3.822428 2.611343 3.709118 4.359837 0.000000 3.702200 6.289543 5.248375 5.967397 5.464436 3.232310 2.212499 2.878778 4.003152 3.500056 2.206642 1.104812 5.395072 4.704888 7.674168 6.576221 4.105910 2.506429 3.909255 2.719511 4.351962 3.635036 2.376212 0.000000 2.932740 5.399306 4.960083 5.697305 4.581751 3.214443 2.230999 3.381738 3.312525 2.689515 2.235993 1.102281 4.818103 4.024400 6.868992 6.298906 4.217542 2.754300 4.309940 3.768426 3.310700 2.327205 3.001464 1.782314 0.000000 7.204131 2.058003 4.306707 3.801019 4.552175 5.808961 6.320537 6.296285 4.449065 4.901623 6.977831 7.247117 3.315794 4.350978 1.098761 4.465155 5.953715 6.880023 5.813548 7.361155 4.514986 5.189202 7.902934 8.285934 7.306722 0.000000 6.690161 2.130163 4.644697 2.730186 5.537080 5.178314 6.308251 5.885375 4.131215 5.105165 6.472629 7.106300 2.742525 4.936896 1.102928 5.104134 4.995713 7.050792 5.411255 6.847638 4.225481 5.588543 7.237693 8.111451 7.349279 1.816558 0.000000 7.246848 2.130534 3.390896 2.710240 4.544772 5.167466 5.760420 5.387605 4.120555 4.638074 6.567743 6.887467 2.715489 4.001452 1.103332 3.491468 5.189831 6.273390 4.672148 6.361105 4.589414 5.285922 7.361580 7.818482 7.213323 1.819306 1.797086 0.000000 8.162962 4.290651 2.058430 4.219618 3.793930 5.466596 4.920434 4.664990 4.890789 4.486920 6.728652 6.451145 4.207624 3.319563 4.325791 1.098999 5.831191 4.830709 3.686862 5.385160 5.832731 5.354519 7.400463 7.044852 6.968591 4.798435 5.157500 3.464858 0.000000 8.163510 4.788541 2.131559 5.287195 2.736459 5.800287 4.555972 4.864405 5.105323 4.149187 6.757002 6.079904 4.873727 2.752417 5.169084 1.102922 6.454224 4.155195 4.152309 5.593628 5.959365 4.776485 7.522571 6.615444 6.406863 5.399511 6.163206 4.570050 1.816965 0.000000 7.961213 3.583201 2.130576 4.507556 2.687656 5.731813 5.052383 5.233902 4.704645 4.133892 6.870530 6.491344 4.063286 2.712194 3.632308 1.103117 6.243112 5.015871 4.483098 6.160853 5.405691 4.707260 7.738526 7.253003 6.732105 3.720295 4.674913 3.049650 1.819499 1.796214 0.000000 C11H15BrO4 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 0 276.0192999999998 AuxInfo=1/0/N:16,15,8,12,7,6,11,10,9,14,13,1,5,4,3,2/CRV:10.3,11.3,13.1,14.1/rA:31BrOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s1s6;s7s11;s2s4s9;s3s5s10;s2;s3;s6;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6758037 0.2554485 0.2228430 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= 7875 NPrTT= 39426 LenC2= 7484 LenP2D= 25156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 9.79D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -741.215064677949 -741.055893421732 0.159171256217 -741.403253990383 -0.347360568651 -741.396786215173 0.006467775210 -741.486152048621 -0.089365833448 -741.533318586594 -0.047166537973 -741.533457566456 -0.000138979862 -741.533697331724 -0.000239765268 -741.533709187688 -0.000011855964 -741.533711466995 -0.000002279307 -741.533711581092 -0.000000114097 -741.533711593092 -0.000000012000 -741.533711593675 -0.000000000583 -741.533711593761 -0.000000000085 -741.533711593761 0.000000000000 -741.533711594 15 7.291973850688e+02 -4.087129530028e+03 1.436719263412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783127. IVT= 130663 IEndB= 130663 NGot= 402653184 MDV= 234408906 LenX= 234408906 LenY= 234371984 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171661780. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 8.19D-15 1.04D-09 XBig12= 1.84D+02 5.62D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.19D-15 1.04D-09 XBig12= 1.00D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 8.19D-15 1.04D-09 XBig12= 3.59D-01 5.08D-02. 93 vectors produced by pass 3 Test12= 8.19D-15 1.04D-09 XBig12= 2.30D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 8.19D-15 1.04D-09 XBig12= 1.92D-08 8.57D-06. 4 vectors produced by pass 5 Test12= 8.19D-15 1.04D-09 XBig12= 1.17D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 8.19D-15 1.04D-09 XBig12= 6.19D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.967 2.492 127.582 -4.100 -5.304 123.994 231.904 13.299 201.561 -11.647 -3.720 262.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2051.400S 2017-11-28T03:36:16.000+01:00 -18.81417 -18.81053 -18.76477 -18.76410 -10.03329 -10.03265 -9.96574 -9.95707 -9.95388 -9.93529 -9.93338 -9.92751 -9.92416 -9.91648 -9.90544 -1.01521 -1.01008 -0.93510 -0.93419 -0.82564 -0.74378 -0.71346 -0.69389 -0.66408 -0.65555 -0.63664 -0.59223 -0.54177 -0.51496 -0.51066 -0.49061 -0.48380 -0.45943 -0.44262 -0.43340 -0.42460 -0.41505 -0.41217 -0.41196 -0.40382 -0.37781 -0.37447 -0.37341 -0.35242 -0.34440 -0.33212 -0.32745 -0.32415 -0.31784 -0.31077 -0.30909 -0.30336 -0.29726 -0.28875 -0.26431 -0.25985 -0.24304 -0.24061 -0.23279 -0.22833 -0.06155 -0.05547 -0.04175 0.02617 0.02807 0.04167 0.04464 0.05519 0.06819 0.08377 0.08945 0.09529 0.10310 0.11257 0.11654 0.12901 0.13201 0.13926 0.14879 0.15252 0.15510 0.16045 0.16506 0.17240 0.17598 0.18105 0.18715 0.19740 0.20167 0.20857 0.21475 0.21734 0.23080 0.23703 0.24797 0.25763 0.26080 0.27267 0.27793 0.29447 0.30130 0.30385 0.31426 0.31889 0.32257 0.32827 0.34833 0.35790 0.37869 0.38569 0.39656 0.40266 0.41025 0.41317 0.42300 0.43451 0.44004 0.44601 0.45205 0.46163 0.47005 0.47951 0.48838 0.49409 0.50989 0.51096 0.53008 0.54556 0.56360 0.57365 0.58824 0.63201 0.66687 0.69487 0.72745 0.73726 0.75022 0.78604 0.79658 0.81091 0.82256 0.83255 0.85417 0.87516 0.88555 0.91376 0.94068 0.96427 0.98819 0.99754 1.01104 1.03037 1.03373 1.06164 1.07400 1.07790 1.08749 1.09498 1.10275 1.12141 1.14604 1.16529 1.17895 1.20306 1.21861 1.26242 1.30523 1.32270 1.37486 1.44774 1.55732 1.66502 1.70272 1.72122 1.78652 6.97764 22.36375 22.48792 22.49586 22.50148 22.51228 22.58439 22.61223 22.64873 22.66511 22.66850 22.69439 41.50477 41.52414 41.53979 41.56818 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 Br O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.037261 -0.273906 -0.288234 -0.224987 -0.223608 -0.158446 -0.187867 -0.547433 -0.178154 -0.183907 -0.544334 -0.443929 0.200326 0.202096 -0.507933 -0.503412 0.293355 0.261126 0.295741 0.235048 0.287321 0.266810 0.317147 0.249270 0.254037 0.237125 0.245494 0.237530 0.234899 0.244086 0.241999 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 Br O O O O C C C C C C C C C C C -0.037261 -0.273906 -0.288234 -0.224987 -0.223608 0.134909 0.073258 -0.016644 0.109168 0.082903 -0.227187 0.059378 0.200326 0.202096 0.212216 0.217572 0.00000 -8.52310717e-01 -5.16096822e-01 6.23276100e-01 1.63967259e+02 2.49204601e+00 1.27581597e+02 -4.09985974e+00 -5.30444478e+00 1.23993647e+02 -7.3107 -0.0004 0.0002 0.0003 7.6816 16.0897 33.7005 46.7956 65.8418 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 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 33.1153 46.7873 65.8304 73.8082 79.0192 102.9361 116.9681 119.4719 135.1327 156.7477 207.9045 242.0036 252.1551 265.7819 286.8690 296.9963 340.4266 357.8027 418.6017 452.6095 584.4483 592.1082 633.3945 663.6085 687.1648 742.6293 758.1725 769.2472 801.3743 853.2770 869.3058 878.6402 906.8815 932.1130 943.0149 949.2062 967.4481 987.5889 1008.0914 1022.7871 1035.3175 1081.6492 1104.4544 1110.6661 1114.2048 1119.4051 1145.6843 1149.3607 1155.4716 1166.8646 1176.5971 1189.2165 1208.7545 1225.6630 1256.8613 1262.3408 1274.3973 1287.2218 1292.4427 1306.3670 1328.8337 1340.7587 1419.1958 1421.1956 1451.6435 1453.1655 1461.4397 1467.3957 1468.4733 1483.8571 1638.9372 1642.6727 3002.9857 3003.8205 3017.2247 3018.7156 3027.8765 3066.9888 3077.3404 3078.4805 3091.5393 3103.5612 3105.6169 3112.5475 3117.1712 3148.0798 3149.9950 6.0494 6.7115 4.6275 4.8213 6.5651 1.6530 1.4276 1.2686 4.4106 4.6696 5.1932 4.0799 5.2755 4.3616 4.3003 4.0251 3.4799 7.7156 3.8222 2.4783 4.0609 5.5888 3.4855 5.8090 6.8612 5.3466 5.2415 5.2276 5.3839 3.7505 2.7747 2.7909 3.8168 3.4692 1.9620 2.5456 1.9632 4.5550 2.9919 2.4870 1.8679 1.4183 1.4016 1.2700 1.2663 1.5855 1.4611 1.4497 1.7192 1.7699 1.6682 1.8427 1.8397 1.4485 1.4712 1.3805 1.5539 1.5106 1.3152 1.4819 1.4387 1.6433 1.1833 1.1827 1.0508 1.0505 1.0510 1.0745 1.0556 1.0918 9.4260 9.8190 1.0295 1.0295 1.0625 1.0823 1.0637 1.0859 1.0897 1.0940 1.0962 1.1043 1.1044 1.0919 1.1016 1.1050 1.1048 0.0039 0.0087 0.0118 0.0155 0.0242 0.0103 0.0115 0.0107 0.0475 0.0676 0.1323 0.1408 0.1976 0.1815 0.2085 0.2092 0.2376 0.5820 0.3946 0.2991 0.8173 1.1544 0.8239 1.5072 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