Gaussian 09 GINC-KIMIK2031 CBGUSER 000165421 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.0106999999999 0 1 AuxInfo=1/0/N:16,15,13,12,17,11,9,10,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28BrOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7s9;s1s9;s2s11;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24112.inp" -scrdir="/scratch/" chk=000165421.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000165421 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 15 15 16 16 11 10 12 9 24 13 28 14 17 10 14 15 14 17 26 10 11 18 19 12 20 13 21 22 23 16 25 17 27 1.9378 1.4345 1.4399 1.4164 0.9725 1.418 0.9726 1.2328 1.2273 1.4358 1.4145 1.3898 1.4013 1.3862 1.0162 1.5203 1.5104 1.0971 1.0968 1.5169 1.0955 1.5189 1.0975 1.0949 1.0936 1.3347 1.084 1.4767 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 10 10 14 14 14 17 3 3 3 10 10 11 2 2 2 7 7 9 1 1 1 9 9 12 2 2 2 11 11 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 28 14 15 15 17 26 26 10 11 18 11 18 18 7 9 19 9 19 19 9 12 20 12 20 20 11 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 25 25 17 27 27 8 16 16 108.8096 107.3495 107.5525 119.9259 119.9308 120.1433 126.7991 116.5051 116.6958 110.4762 111.8772 108.4487 101.7956 111.712 112.462 108.9245 107.1297 107.6276 112.4818 109.4195 111.0958 111.2669 111.7091 106.8643 102.1998 111.7637 113.1258 105.8226 108.9913 106.0838 113.6326 112.3061 109.6138 108.818 107.6622 108.3031 111.5307 111.5595 108.8389 123.7534 121.1121 115.1344 124.0364 117.3116 118.641 119.2499 122.001 118.7469 124.4784 120.8847 114.6368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 24 24 24 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 26 26 14 14 26 26 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 1 1 1 9 9 9 20 20 20 2 2 2 11 11 11 21 21 21 7 7 25 25 15 15 27 27 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 7 9 19 11 13 21 10 11 18 12 22 23 2 9 19 2 9 19 5 8 5 8 16 25 16 25 5 7 5 7 6 16 6 16 2 7 19 2 7 19 2 7 19 1 12 20 1 12 20 1 12 20 2 13 21 2 13 21 2 13 21 4 22 23 4 22 23 4 22 23 17 27 17 27 6 8 6 8 129.6598 7.7438 -111.8024 16.1948 138.7544 -103.296 173.1815 60.5328 -64.0766 -58.2018 62.8233 -179.6433 147.2132 -94.1757 29.8059 -32.7744 85.8368 -150.1817 0.1202 -179.9517 -179.8923 0.0358 179.9467 -1.276 -0.0408 178.7365 179.9067 -0.0235 -0.0665 -179.9968 179.9919 0.0116 -0.0349 179.9849 -147.2535 93.0873 -29.9599 -28.2862 -147.9454 89.0073 91.9306 -27.7286 -150.7759 -85.9488 154.6945 33.4305 156.085 36.7282 -84.5358 36.3964 -82.9604 155.7756 -152.5264 87.9219 -37.2168 -33.4811 -153.0329 81.8285 86.8387 -32.7131 -157.8518 61.7979 -56.8241 -178.7706 179.5304 60.9084 -61.0381 -53.9036 -172.5256 65.5279 0.0278 179.491 -178.7344 0.7288 -179.9933 -0.0123 0.526 -179.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6973 LenP2D= 23403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.79D-03 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00547 0.00586 0.00904 0.01229 0.01443 0.01457 0.01520 0.01634 0.01761 0.01974 0.02087 0.02381 0.03280 0.03336 0.03812 0.03892 0.04444 0.05073 0.05377 0.05418 0.05701 0.05786 0.05959 0.06052 0.06456 0.07765 0.08193 0.08617 0.10794 0.11511 0.13081 0.13830 0.15177 0.15713 0.15946 0.16001 0.16128 0.16430 0.16886 0.17072 0.19694 0.20457 0.22151 0.22245 0.23678 0.23882 0.24677 0.25120 0.26928 0.28216 0.29780 0.30228 0.30383 0.32056 0.33807 0.34050 0.34079 0.34131 0.34212 0.34476 0.34560 0.35599 0.35623 0.37034 0.41025 0.42426 0.42615 0.43406 0.43667 0.44972 0.45770 0.48352 0.52598 0.52892 0.56823 0.88299 0.90882 RFO step: Lambda=-4.80506820D-07. 1 2 0.00124496 0.00000089 0.00000096 0.00000066 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 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 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 3.81384 2.80641 2.85189 2.73542 1.87234 2.75921 1.87493 2.37542 2.38403 2.76873 2.70457 2.63814 2.64610 2.70653 1.93799 2.93739 2.91411 2.09851 2.08450 2.90077 2.08446 2.89076 2.09378 2.09983 2.08372 2.58867 2.06599 2.76739 2.05986 1.91593 1.91538 1.88357 2.05580 2.10447 2.12094 2.24207 2.01140 2.02960 1.88277 2.00550 1.95139 1.77723 1.93092 1.90805 1.90993 1.84675 1.92584 2.00273 1.85877 1.92032 1.95690 1.97223 1.83406 1.81434 1.92592 1.96353 1.79483 1.86307 1.89153 2.03159 1.95212 1.91979 1.93229 1.94827 1.84461 1.90616 1.92336 1.90845 2.14864 2.15346 1.98107 2.14506 2.01362 2.12414 2.09971 2.12199 2.06141 2.09874 2.20918 1.97520 2.25819 0.09148 -1.98521 0.33472 2.48167 -1.73433 -3.00605 1.30876 -0.87921 -1.02150 1.10603 -3.10398 2.09911 -2.11177 0.01742 -0.97580 1.09651 -3.05748 -0.00037 3.13549 3.07387 -0.07346 3.13591 0.02313 0.06353 -3.04924 -3.10906 0.03828 0.01604 -3.11981 3.13966 0.00958 0.01470 -3.11537 -2.59375 1.58200 -0.51341 -0.47653 -2.58397 1.60380 1.54998 -0.55746 -2.65287 -1.43265 2.71450 0.60532 2.82082 0.68478 -1.42440 0.77769 -1.35835 2.81567 -2.75827 1.49514 -0.73218 -0.63237 -2.66216 1.39372 1.45136 -0.57843 -2.80574 1.06231 -1.08973 3.09669 3.05379 0.90175 -1.19501 -0.98630 -3.13835 1.04808 -0.00936 -3.13753 3.10163 -0.02655 3.12851 -0.02547 -0.02604 3.10316 0.00002 0.00004 -0.00013 0.00005 0.00002 0.00004 0.00002 0.00004 0.00015 0.00018 -0.00007 0.00006 0.00001 0.00004 -0.00001 0.00005 -0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00007 -0.00004 0.00008 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 -0.00005 0.00007 -0.00008 0.00004 0.00004 0.00001 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00026 0.00020 -0.00014 -0.00004 -0.00002 0.00001 -0.00015 0.00008 0.00007 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00004 0.00006 0.00000 -0.00001 0.00007 0.00003 0.00027 -0.00028 0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00006 0.00009 -0.00004 -0.00002 -0.00011 -0.00003 -0.00002 0.00027 -0.00030 0.00003 0.00007 0.00005 -0.00003 0.00008 -0.00006 -0.00001 -0.00002 -0.00006 -0.00006 -0.00003 0.00016 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00022 -0.00020 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00012 0.00027 0.00006 -0.00010 0.00003 -0.00004 -0.00008 -0.00007 -0.00005 0.00010 0.00012 0.00010 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0.00015 -0.00022 0.00024 -0.00017 0.00004 0.00025 0.00017 0.00032 -0.00065 -0.00005 0.00006 0.00012 0.00005 -0.00011 -0.00002 -0.00012 0.00008 -0.00024 0.00022 0.00002 -0.00015 -0.00016 0.00030 0.00006 -0.00003 -0.00004 -0.00005 -0.00003 0.00009 -0.00065 -0.00109 -0.00088 0.00034 -0.00019 0.00014 0.00161 0.00165 0.00145 0.00042 0.00051 0.00057 -0.00075 -0.00057 -0.00032 -0.00093 -0.00075 -0.00050 -0.00032 0.00027 -0.00013 0.00046 -0.00020 0.00031 -0.00037 0.00014 0.00077 0.00018 0.00069 0.00010 0.00077 -0.00084 0.00086 -0.00075 0.00171 0.00164 0.00132 0.00136 0.00129 0.00097 0.00195 0.00188 0.00156 -0.00119 -0.00150 -0.00160 -0.00087 -0.00118 -0.00128 -0.00122 -0.00153 -0.00163 0.00027 0.00021 0.00076 0.00046 0.00040 0.00095 0.00042 0.00036 0.00091 -0.00077 -0.00090 -0.00091 -0.00070 -0.00082 -0.00083 -0.00128 -0.00140 -0.00141 -0.00037 0.00030 -0.00092 -0.00025 -0.00083 0.00090 -0.00148 0.00025 0.00011 0.00050 -0.00053 0.00030 0.00010 0.00005 0.00008 0.00004 0.00020 0.00011 -0.00009 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-0.00090 -0.00116 -0.00119 0.00018 0.00016 0.00060 0.00037 0.00035 0.00079 0.00027 0.00024 0.00069 -0.00055 -0.00070 -0.00067 -0.00050 -0.00065 -0.00062 -0.00099 -0.00113 -0.00111 -0.00091 -0.00013 -0.00093 -0.00016 -0.00148 0.00174 -0.00223 0.00100 3.81395 2.80691 2.85136 2.73571 1.87244 2.75926 1.87501 2.37547 2.38424 2.76885 2.70448 2.63832 2.64620 2.70647 1.93801 2.93760 2.91412 2.09845 2.08445 2.90090 2.08448 2.89091 2.09383 2.09985 2.08375 2.58867 2.06597 2.76726 2.05989 1.91601 1.91531 1.88348 2.05573 2.10445 2.12103 2.24204 2.01119 2.02985 1.88250 2.00524 1.95141 1.77743 1.93096 1.90832 1.90975 1.84673 1.92581 2.00288 1.85883 1.92035 1.95691 1.97235 1.83392 1.81452 1.92573 1.96355 1.79502 1.86319 1.89183 2.03109 1.95205 1.91984 1.93240 1.94833 1.84452 1.90616 1.92323 1.90850 2.14862 2.15349 1.98106 2.14493 2.01343 2.12445 2.09979 2.12196 2.06134 2.09869 2.20919 1.97527 2.25742 0.09066 -1.98603 0.33496 2.48151 -1.73423 -3.00453 1.31034 -0.87780 -1.02098 1.10666 -3.10331 2.09830 -2.11264 0.01673 -0.97688 1.09537 -3.05845 -0.00130 3.13642 3.07321 -0.07226 3.13549 0.02274 0.06283 -3.04992 -3.10739 0.03809 0.01766 -3.12005 3.14142 0.00834 0.01651 -3.11656 -2.59241 1.58350 -0.51211 -0.47549 -2.58277 1.60480 1.55145 -0.55583 -2.65144 -1.43360 2.71328 0.60408 2.82018 0.68387 -1.42533 0.77680 -1.35951 2.81447 -2.75808 1.49529 -0.73158 -0.63200 -2.66181 1.39451 1.45163 -0.57818 -2.80505 1.06176 -1.09043 3.09602 3.05329 0.90110 -1.19564 -0.98729 -3.13948 1.04697 -0.01026 -3.13767 3.10069 -0.02671 3.12703 -0.02373 -0.02827 3.10416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000033 0.004379 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.063192e-06 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 15 15 16 16 11 10 12 9 24 13 28 14 17 10 14 15 14 17 26 10 11 18 19 12 20 13 21 22 23 16 25 17 27 2.0182 1.4851 1.5092 1.4475 0.9908 1.4601 0.9922 1.257 1.2616 1.4652 1.4312 1.396 1.4003 1.4322 1.0255 1.5544 1.5421 1.1105 1.1031 1.535 1.103 1.5297 1.108 1.1112 1.1027 1.3699 1.0933 1.4644 1.09 -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 = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 10 9 13 10 10 14 14 14 17 3 3 3 10 10 11 2 2 2 7 7 9 1 1 1 9 9 12 2 2 2 11 11 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 28 14 15 15 17 26 26 10 11 18 11 18 18 7 9 19 9 19 19 9 12 20 12 20 20 11 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 25 25 17 27 27 8 16 16 109.7748 109.7433 107.9203 117.7884 120.577 121.5207 128.4613 115.245 116.2876 107.8746 114.9065 111.8066 101.8276 110.6335 109.3234 109.4311 105.8109 110.3426 114.7482 106.4997 110.0264 112.1224 113.0003 105.0842 103.9541 110.3472 112.5018 102.8359 106.7461 108.3769 116.4013 111.8481 109.9961 110.7118 111.6278 105.6885 109.2149 110.2004 109.3461 123.108 123.3844 113.5067 122.9027 115.3717 121.7043 120.3045 121.5812 118.1101 120.2487 126.5768 113.1708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 24 24 24 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 26 26 14 14 26 26 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 1 1 1 9 9 9 20 20 20 2 2 2 11 11 11 21 21 21 7 7 25 25 15 15 27 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 7 9 19 11 13 21 10 11 18 12 22 23 2 9 19 2 9 19 5 8 5 8 16 25 16 25 5 7 5 7 6 16 6 16 2 7 19 2 7 19 2 7 19 1 12 20 1 12 20 1 12 20 2 13 21 2 13 21 2 13 21 4 22 23 4 22 23 4 22 23 17 27 17 27 6 8 6 129.3847 5.2412 -113.7441 19.1778 142.1893 -99.37 -172.2339 74.9862 -50.3747 -58.5275 63.3708 -177.8449 120.2699 -120.9954 0.9982 -55.909 62.8256 -175.1808 -0.0212 179.6504 176.1196 -4.2088 179.6741 1.3255 3.6398 -174.7088 -178.1363 2.1931 0.9188 -178.7518 179.889 0.549 0.8423 -178.4978 -148.6107 90.6417 -29.4165 -27.3031 -148.0507 91.8911 88.8074 -31.9402 -151.9984 -82.0847 155.5292 34.6825 161.6208 39.2347 -81.6119 44.5586 -77.8275 161.3259 -158.0369 85.665 -41.9505 -36.2324 -152.5304 79.854 83.1567 -33.1414 -160.7569 60.866 -62.4372 177.4273 174.9694 51.6663 -68.4692 -56.5109 -179.8141 60.0504 -0.5362 -179.7674 177.71 -1.5212 179.2505 -1.4594 -1.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 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 0 296.0106999999999 AuxInfo=1/0/N:16,15,13,12,17,11,9,10,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28BrOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7s9;s1s9;s2s11;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059937 0.000000 3.488016 3.555989 0.000000 4.779483 2.811701 5.879160 0.000000 6.395229 4.103662 3.305251 6.863535 0.000000 8.572793 6.094952 6.750754 8.369188 4.609231 0.000000 5.083752 2.335671 3.207634 5.071902 2.336373 4.064702 0.000000 7.197209 4.650176 4.781366 7.292994 2.295361 2.313872 2.376588 0.000000 2.856449 2.377779 1.416391 4.692156 3.551562 6.240108 2.458143 4.516736 0.000000 4.093876 1.434485 2.413325 4.206041 2.824354 5.500075 1.435831 3.707576 1.520327 0.000000 1.937769 2.359077 2.425211 3.760607 4.846342 7.483702 3.595338 5.861110 1.510370 2.351897 0.000000 2.868859 1.439893 3.607307 2.389029 5.158615 7.148166 3.414090 5.785489 2.355931 2.337302 1.516873 0.000000 3.616075 2.409147 4.766081 1.418003 6.281112 8.408292 4.697340 7.048037 3.708831 3.547352 2.540740 1.518948 0.000000 6.142246 3.596710 3.547534 6.361602 1.232838 3.616814 1.414524 1.401256 3.337830 2.467581 4.659401 4.714628 5.944606 0.000000 5.369772 2.697261 4.270254 4.988313 3.575594 3.539864 1.389842 2.708447 3.244405 2.446359 4.162741 3.624856 4.906091 2.430435 0.000000 6.533771 3.996960 5.326882 6.123001 4.082290 2.355387 2.406212 2.410157 4.442837 3.696751 5.458105 4.929487 6.180002 2.849658 1.334744 0.000000 7.462418 4.913078 5.603483 7.300121 3.594181 1.227341 2.837527 1.386163 5.052676 4.273095 6.288818 5.980908 7.253617 2.492382 2.426626 1.476740 0.000000 2.875916 2.920355 2.047715 5.139936 3.915808 5.813238 2.555745 4.382328 1.097053 2.179209 2.179654 2.814315 4.293787 3.458493 2.968048 4.014546 4.701298 0.000000 4.714805 2.052722 2.503188 4.605535 2.482131 5.972936 2.076493 3.941791 2.171352 1.096814 2.850640 2.997604 3.891813 2.579363 3.301911 4.441324 4.764063 3.048476 0.000000 2.487287 2.873046 2.550561 4.027142 5.040983 8.219496 4.203501 6.408800 2.169830 2.814690 1.095450 2.192294 2.669360 5.097926 4.979841 6.290284 7.001840 3.065868 2.901845 0.000000 2.895555 2.037973 4.175407 2.594825 5.665491 6.946148 3.632948 5.899733 2.803277 2.912541 2.183817 1.097474 2.151932 5.020475 3.441640 4.633298 5.854763 2.837712 3.791829 3.086675 0.000000 4.161363 2.661285 4.742238 2.037559 6.121565 8.741250 4.888428 7.178176 3.924281 3.621532 2.826167 2.174101 1.094899 5.977286 5.345429 6.637976 7.558188 4.722520 3.645051 2.544770 3.071535 0.000000 3.304665 3.371436 5.205007 2.044707 7.140162 9.260257 5.561391 7.934502 4.217458 4.383819 2.827038 2.173506 1.093645 6.824338 5.723644 6.989443 8.112788 4.711541 4.767710 2.902207 2.544144 1.779940 0.000000 3.084230 4.228639 0.972539 6.295156 4.203294 7.443042 4.041620 5.580298 1.942558 3.244311 2.587541 3.978185 5.085467 4.425130 4.964410 6.000968 6.331495 2.305910 3.421488 2.687502 4.454160 5.127905 5.331826 0.000000 4.842472 2.356932 4.495662 4.196262 4.447242 4.431118 2.118763 3.792040 3.236083 2.618868 3.793164 2.994602 4.217343 3.395114 1.083973 2.084113 3.413386 2.926449 3.606504 4.702716 2.579189 4.829955 4.959330 5.081399 0.000000 8.012172 5.548916 5.326899 8.221352 2.496085 2.539627 3.290301 1.016238 5.280733 4.521061 6.672301 6.699407 7.941218 2.065737 3.724685 3.332686 2.054236 5.185189 4.588878 7.138411 6.870568 7.994889 8.835504 6.111789 4.808240 0.000000 6.989676 4.630773 6.215781 6.381182 5.165266 2.629705 3.391707 3.393397 5.222908 4.564531 6.095641 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7.186009 2.340485 2.337372 2.368058 0.000000 2.965667 2.424783 1.447519 4.810435 3.967155 6.411112 2.543548 4.741278 0.000000 4.251699 1.485088 2.427487 4.319196 2.811415 5.592547 1.465150 3.715000 1.554400 0.000000 2.018198 2.379736 2.520605 3.865548 5.066564 7.681289 3.691365 6.023694 1.542081 2.403497 0.000000 2.974960 1.509157 3.723304 2.460056 5.173220 7.375839 3.547091 5.878072 2.424033 2.449402 1.535020 0.000000 3.737200 2.438846 4.925846 1.460113 6.112535 8.590606 4.805792 7.037415 3.801170 3.653431 2.604724 1.529726 0.000000 6.553960 3.500055 3.878064 6.222428 1.257020 3.662735 1.431199 1.400256 3.630756 2.479959 4.845255 4.798503 5.913004 0.000000 5.462886 2.940154 4.090328 5.303862 3.624151 3.643423 1.396042 2.722697 3.142300 2.485274 4.175634 3.800627 5.131872 2.467065 0.000000 6.712725 4.226042 5.205599 6.429932 4.146817 2.436802 2.429637 2.417940 4.423241 3.760525 5.531634 5.132702 6.416541 2.890237 1.369864 0.000000 7.787419 5.017053 5.672954 7.397145 3.689074 1.261577 2.868668 1.432235 5.183715 4.333744 6.434261 6.146325 7.377673 2.550842 2.458785 1.464438 0.000000 2.988007 2.929872 2.126671 5.177890 4.499278 6.045283 2.655651 4.731777 1.110482 2.205872 2.178184 2.802875 4.306897 3.879870 2.753330 3.929607 4.876400 0.000000 4.846338 2.135697 2.476310 4.784709 2.252341 5.988440 2.069163 3.843496 2.192548 1.103068 2.917181 3.151145 4.067710 2.454623 3.360020 4.497590 4.770748 3.074824 0.000000 2.539391 2.846332 2.643398 4.125953 5.148920 8.352467 4.252612 6.490497 2.185778 2.821655 1.103049 2.206586 2.744685 5.194907 4.986921 6.343649 7.095268 3.078867 2.924195 0.000000 3.025296 2.135300 4.264931 2.694572 5.746279 7.213579 3.771544 6.034898 2.851993 3.018446 2.202223 1.107982 2.174133 5.147874 3.607100 4.840538 6.041652 2.790661 3.930044 3.112808 0.000000 4.152476 2.686314 4.839018 2.136037 5.877202 8.919774 4.993101 7.146634 3.962514 3.707139 2.801390 2.166482 1.111184 5.910305 5.590726 6.895411 7.689520 4.703662 3.811243 2.504323 3.089101 0.000000 3.441473 3.412890 5.426505 2.053897 7.096438 9.454141 5.686823 7.980235 4.342951 4.514355 2.939517 2.172742 1.102657 6.868730 5.901387 7.186658 8.245150 4.740431 4.975245 3.073696 2.514023 1.806203 0.000000 3.326766 4.375845 0.990800 6.616906 4.823673 7.425355 4.050514 5.764378 2.011458 3.300999 2.839552 4.210166 5.411567 4.739518 4.697652 5.763287 6.307608 2.350132 3.455897 3.001326 4.626323 5.393091 5.741488 0.000000 4.741160 2.697221 4.150370 4.697995 4.469021 4.576171 2.110013 3.813009 2.945730 2.624243 3.680493 3.165046 4.518739 3.419174 1.093276 2.155437 3.466156 2.386720 3.677137 4.630031 2.723976 5.150933 5.159540 4.638483 0.000000 8.485952 5.445334 5.665354 8.014047 2.532309 2.527735 3.289060 1.025542 5.574584 4.526819 6.870846 6.776446 7.875109 2.058482 3.748172 3.346277 2.098581 5.642264 4.460238 7.241420 7.003086 7.892149 8.849554 6.428072 4.838009 0.000000 7.093703 4.923417 6.011355 6.817241 5.236163 2.730407 3.420223 3.412877 5.137795 4.636515 6.137721 5.647321 6.909313 3.979906 2.151438 1.090031 2.199313 4.476395 5.470071 7.044317 5.155029 7.518289 7.587871 6.466634 2.515398 4.260988 0.000000 5.461647 2.448663 5.922512 0.992169 5.827629 7.833855 4.617937 6.462388 4.711752 3.915344 4.040028 2.616801 2.001957 5.539665 4.822861 5.881667 6.726411 5.120420 4.313967 4.296327 2.942596 2.411321 2.877387 6.606057 4.384883 7.242969 6.339651 0.000000 0.5970478 0.1768862 0.1630089 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= 187 187 188 188 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6937 LenP2D= 23126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.99D-03 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 188 188 189 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -847.145639203337 -846.237277146993 0.908362056343 -846.904813834146 -0.667536687153 -847.447419903073 -0.542606068926 -847.446239278183 0.001180624890 -847.497468985995 -0.051229707812 -847.529655249679 -0.032186263684 -847.530509017568 -0.000853767889 -847.530587918644 -0.000078901076 -847.530609394434 -0.000021475790 -847.530610392958 -0.000000998524 -847.530610530893 -0.000000137935 -847.530610543989 -0.000000013096 -847.530610544948 -0.000000000959 -847.530610544982 -0.000000000035 -847.530610545023 -0.000000000040 -847.530610545 16 8.363030216968e+02 -4.472973979993e+03 1.542049908622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.60932724e+00 -3.91069172e-01 3.78957580e-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 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016523613 -0.007880495 0.021069809 -0.007660704 0.015474498 -0.017798747 -0.012831651 -0.015189175 -0.018490800 0.012452232 0.030025945 0.007179208 0.008781123 -0.026378285 -0.022983663 -0.056909181 0.003974347 0.007342208 -0.026008323 0.009784176 0.003360895 0.005978730 -0.004323314 -0.003424465 0.004653663 -0.009003302 0.002620878 -0.006845114 -0.011453247 -0.018441484 -0.002242701 0.010595395 -0.000012387 0.029227524 0.004274268 0.010511276 -0.001393054 -0.006804217 -0.000806510 -0.004831079 0.010999208 0.006716587 0.028016958 0.000969985 0.005431421 -0.025942390 -0.005195837 -0.001475702 0.039846256 0.024722673 0.014693858 -0.000490626 0.010625362 0.007304950 -0.005086057 -0.009382360 -0.001475342 -0.000094914 -0.002127478 -0.004455611 0.005432745 0.001765060 0.008917685 0.000621614 -0.014406483 -0.006679913 0.003503276 0.000679829 0.004831935 0.006626963 -0.014287457 0.010086177 0.008741150 0.000393547 -0.003274982 -0.003417627 -0.006174272 -0.004381544 -0.002751239 0.002862376 0.002124239 -0.013901188 0.005459252 -0.008489976 0.056909181 0.013855786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.558498064482 -847.558534631301 -0.000036566819 -847.558533053974 0.000001577327 -847.558535059725 -0.000002005751 -847.558535118851 -0.000000059126 -847.558535150679 -0.000000031828 -847.558535153584 -0.000000002905 -847.558535153738 -0.000000000155 -847.558535153785 -0.000000000046 -847.558535153746 0.000000000038 -847.558535154 10 8.350160245509e+02 -4.418389411331e+03 1.515623238347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 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 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 -18.812677 -18.805569 -18.775291 -18.769588 -18.759381 -14.092349 -14.067404 -10.067169 -10.032597 -10.029083 -10.010786 -9.998016 -9.996837 -9.993970 -9.970223 -9.939105 -1.011868 -0.993037 -0.975255 -0.969597 -0.944206 -0.917687 -0.868996 -0.800847 -0.757242 -0.729969 -0.722993 -0.654938 -0.651459 -0.610916 -0.587422 -0.573565 -0.539569 -0.527676 -0.516038 -0.488527 -0.486693 -0.468870 -0.449521 -0.445063 -0.430965 -0.417457 -0.415652 -0.408638 -0.397180 -0.387630 -0.380394 -0.370683 -0.369655 -0.365133 -0.340335 -0.338822 -0.316736 -0.297302 -0.283831 -0.278625 -0.269419 -0.265071 -0.259536 -0.253305 -0.237910 -0.232374 -0.227039 -0.099474 -0.089026 -0.055046 -0.019783 0.004849 0.010385 0.032810 0.034559 0.042631 0.045495 0.058290 0.061130 0.077271 0.080629 0.094693 0.104601 0.110315 0.110636 0.120576 0.126654 0.130105 0.135915 0.146499 0.150675 0.163768 0.170572 0.172375 0.194992 0.203076 0.208213 0.225366 0.229160 0.239696 0.260981 0.268001 0.272890 0.285452 0.290601 0.296206 0.302524 0.305019 0.317822 0.328815 0.338042 0.343960 0.351156 0.360231 0.368151 0.373513 0.385096 0.388464 0.392792 0.402146 0.409334 0.428469 0.433785 0.439166 0.449615 0.451527 0.477366 0.497178 0.510038 0.524331 0.550936 0.557003 0.565817 0.595015 0.617151 0.630230 0.646023 0.661081 0.693827 0.709162 0.738587 0.755685 0.763867 0.765985 0.783776 0.791645 0.800725 0.805675 0.823756 0.849200 0.859797 0.874635 0.887903 0.900574 0.924219 0.934320 0.963113 0.968163 0.980007 1.011527 1.023790 1.040064 1.058118 1.071727 1.091182 1.119866 1.139893 1.169669 1.207215 1.226664 1.257280 1.328996 1.358294 1.400620 1.485118 1.627457 1.644845 1.680804 1.691259 1.776206 6.833002 22.285124 22.370290 22.398254 22.477333 22.489725 22.543375 22.566381 22.611670 22.660084 31.436759 31.453194 41.467861 41.476587 41.520688 41.533963 41.542810 29.117123 29.117782 29.118805 29.117341 29.117383 22.044437 22.043664 15.958766 15.957960 15.958889 15.958310 15.957094 15.958080 15.955845 15.958614 15.953766 2.198160 2.345375 2.558851 2.559102 2.539291 2.269266 2.205000 1.112274 1.750539 1.321906 1.735577 1.741547 1.596741 1.841103 1.586496 1.538359 1.464476 1.471338 1.549287 1.475538 1.385156 1.603026 1.447552 1.363357 1.555557 1.473644 1.377247 1.874309 1.509962 1.521078 1.819507 2.350458 1.595007 1.523267 1.854126 1.691198 1.975895 2.129953 1.143464 0.800178 2.244673 2.019831 2.167968 2.351523 2.132716 2.005145 2.438133 1.735358 1.599061 2.216034 1.635904 0.761828 1.197711 1.218453 1.816965 1.142858 1.617523 1.578244 1.289389 1.450045 1.714727 2.034892 1.525769 1.741188 1.648947 1.716274 1.925023 2.070583 1.706759 1.712842 1.509181 2.012246 1.556645 1.409607 1.848003 1.515701 1.590290 1.739012 2.053759 1.879383 1.706572 1.684308 1.677369 1.896960 1.517889 1.770119 1.582924 1.706876 1.582731 2.080592 2.532864 1.544987 2.077987 1.568574 2.187645 2.014749 1.796165 1.969028 2.016032 2.138967 1.620461 1.690759 1.350618 1.576718 2.497475 2.464702 1.768990 2.978645 1.918886 2.299157 2.647258 2.242759 2.324392 2.106261 2.399713 2.339290 2.428715 2.431332 2.566550 2.517353 2.585864 2.609966 2.591444 2.747269 2.704678 2.790351 2.918257 2.712680 2.646006 2.697562 2.818580 2.944792 2.836035 2.889689 2.889735 2.907275 2.927544 3.050483 2.917337 2.798842 2.991122 2.879894 2.714884 2.694794 2.806095 2.924606 2.819787 2.896779 2.845834 2.908467 3.047586 2.986599 3.544887 3.368413 3.699523 4.783963 5.042293 5.122078 4.994371 5.308534 3.216763 57.398880 57.402550 57.409785 57.394921 57.412935 57.395682 57.386784 57.370626 57.396624 80.075072 80.075257 105.851364 105.848193 105.844977 105.842863 105.843140 8.350160245509D+02 PT2108.400S 2017-09-11T02:39:16.000+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 Br O O O O O N N C C C C C C C C C H H H H H H H H H H H 0.077083 -0.278369 -0.387372 -0.417410 -0.217477 -0.218893 -0.160669 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.21493 0.77210 1.22695 1.34815 1.07474 0.42531 0.52895 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0.81438 0.79492 0.11596 0.84659 0.81693 0.83995 0.15290 0.11510 0.08372 1.17441 0.81418 0.77197 0.42008 0.98738 0.79081 0.80679 0.04501 0.12905 0.09950 1.17429 0.81420 0.74733 0.54403 0.88620 0.86804 0.89623 -0.03654 0.22210 0.19362 1.17456 0.81413 0.79584 0.23430 0.90005 0.77774 0.80929 0.06590 0.14278 0.13044 0.51316 0.22184 0.50386 0.19834 0.50646 0.16386 0.51218 0.22718 0.51108 0.28968 0.51260 0.25233 0.48278 0.14967 0.51267 0.23004 0.48069 0.15460 0.50660 0.23319 0.48274 0.15832 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 Br O O O O O N N C C C C C C C C C H H H H H H H H H H H 0.029053 -0.286346 -0.411986 -0.430140 -0.246226 -0.234989 -0.174701 -0.406883 -0.090645 -0.066276 -0.590661 -0.012918 -0.324815 0.245094 -0.039191 -0.309493 0.154970 0.264997 0.297805 0.329681 0.260644 0.199240 0.235069 0.367552 0.257297 0.364713 0.260209 0.358943 0.00000 1.37451812e+00 -5.40216017e-01 9.12838502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4937 -1.3731 2.3202 4.4130 -131.0178 -115.8229 -108.7030 -5.3100 3.2805 -4.0538 -12.5032 2.6917 9.8116 -5.3100 3.2805 -4.0538 -36.6477 -3.6318 -32.1412 -60.2750 -60.8695 -54.7296 -35.5557 17.8604 10.0321 11.9070 -5852.3030 -1173.6476 -953.5669 244.7683 -5.4243 0.9668 56.3052 -240.0372 77.2468 -1206.6081 -1003.5325 -324.8536 63.7463 -44.4506 9.0968 0 -847.5585352 4.477E-9 8.319E-5 -9.2958527,2.0012024,7.2946504,-3.9478334,2.4389914,-3.0138742 C01 [X(C9H11Br1N2O5)] 1.3745181 -0.540216 0.9128385 @ 0.000004959 -0.000019315 0.000010206 0.000158399 0.000000657 0.000053085 0.000007119 -0.000043804 -0.000065129 -0.000000535 0.000029317 0.000001772 0.000020543 0.000053832 -0.000087981 -0.000161268 -0.000085365 0.000103103 -0.000214217 0.000065387 -0.000078409 -0.000045649 -0.000083989 -0.000030363 0.000112024 0.000067928 0.000117759 0.000093008 -0.000109323 -0.000066152 -0.000059821 -0.000003153 -0.000063616 -0.000194622 0.000074254 -0.000049674 0.000067884 -0.000056848 -0.000011022 0.000048662 -0.000103890 0.000191636 0.000015565 0.000045484 0.000114266 -0.000091015 -0.000149312 0.000040419 0.000252509 0.000317860 -0.000187074 -0.000016562 -0.000035401 -0.000030934 -0.000014467 0.000025652 0.000009072 0.000013034 -0.000005662 0.000019343 0.000018588 -0.000021355 0.000004547 -0.000010466 0.000006630 0.000021113 0.000002507 0.000003510 0.000010690 -0.000009099 -0.000007873 0.000022264 0.000005251 0.000017679 -0.000051212 0.000002523 0.000013730 0.000002499 0.000006609 -0.000006223 0.000006300 -0.000011464 0.000009594 -0.000006507 296.0106999999999 AuxInfo=1/0/N:16,15,13,12,17,11,9,10,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28BrOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7s9;s1s9;s2s11;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000165421 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11BrN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.0106999999999 0 1 AuxInfo=1/0/N:16,15,13,12,17,11,9,10,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28BrOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7s9;s1s9;s2s11;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24684.inp" -scrdir="/scratch/" chk=000165421-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 000165421 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000307 0.000091 0.063294 0.021638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.141235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.1915953713 193 447 193 63 63 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 28 28 28 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 0 296.0106999999999 AuxInfo=1/0/N:16,15,13,12,17,11,9,10,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28BrOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7s9;s1s9;s2s11;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213836 0.000000 3.608491 3.616145 0.000000 4.989217 2.861303 6.048617 0.000000 6.886795 3.866510 3.899588 6.524709 0.000000 8.971976 6.249731 6.835544 8.528927 4.676235 0.000000 5.317533 2.408292 3.245343 5.170644 2.365117 4.127534 0.000000 7.594382 4.599183 5.008287 7.186009 2.340486 2.337372 2.368058 0.000000 2.965667 2.424782 1.447519 4.810435 3.967156 6.411112 2.543548 4.741279 0.000000 4.251700 1.485088 2.427487 4.319196 2.811416 5.592546 1.465151 3.715000 1.554400 0.000000 2.018198 2.379736 2.520605 3.865548 5.066564 7.681289 3.691365 6.023694 1.542081 2.403497 0.000000 2.974960 1.509157 3.723304 2.460056 5.173221 7.375839 3.547091 5.878073 2.424033 2.449402 1.535020 0.000000 3.737200 2.438846 4.925846 1.460114 6.112536 8.590605 4.805792 7.037415 3.801169 3.653431 2.604724 1.529725 0.000000 6.553961 3.500055 3.878064 6.222428 1.257020 3.662735 1.431199 1.400256 3.630757 2.479959 4.845255 4.798504 5.913005 0.000000 5.462887 2.940153 4.090328 5.303861 3.624151 3.643423 1.396041 2.722698 3.142300 2.485273 4.175634 3.800627 5.131872 2.467065 0.000000 6.712725 4.226043 5.205599 6.429933 4.146818 2.436801 2.429636 2.417940 4.423242 3.760525 5.531634 5.132702 6.416541 2.890237 1.369865 0.000000 7.787419 5.017052 5.672954 7.397144 3.689074 1.261577 2.868667 1.432234 5.183715 4.333743 6.434261 6.146325 7.377672 2.550841 2.458785 1.464438 0.000000 2.988007 2.929873 2.126671 5.177890 4.499279 6.045283 2.655652 4.731778 1.110482 2.205872 2.178184 2.802875 4.306897 3.879871 2.753330 3.929607 4.876400 0.000000 4.846339 2.135697 2.476310 4.784709 2.252341 5.988439 2.069163 3.843496 2.192548 1.103068 2.917181 3.151146 4.067710 2.454623 3.360019 4.497589 4.770747 3.074824 0.000000 2.539392 2.846332 2.643397 4.125954 5.148920 8.352466 4.252612 6.490497 2.185778 2.821655 1.103049 2.206586 2.744685 5.194907 4.986920 6.343649 7.095267 3.078867 2.924195 0.000000 3.025295 2.135300 4.264931 2.694572 5.746279 7.213579 3.771544 6.034898 2.851992 3.018446 2.202223 1.107982 2.174133 5.147874 3.607100 4.840538 6.041652 2.790661 3.930044 3.112808 0.000000 4.152477 2.686313 4.839018 2.136037 5.877202 8.919774 4.993101 7.146634 3.962514 3.707139 2.801390 2.166482 1.111184 5.910305 5.590725 6.895411 7.689519 4.703662 3.811243 2.504323 3.089100 0.000000 3.441472 3.412889 5.426504 2.053897 7.096438 9.454140 5.686822 7.980235 4.342949 4.514354 2.939516 2.172741 1.102656 6.868729 5.901386 7.186658 8.245149 4.740431 4.975244 3.073696 2.514022 1.806203 0.000000 3.326767 4.375845 0.990799 6.616906 4.823673 7.425354 4.050514 5.764378 2.011458 3.301000 2.839552 4.210167 5.411567 4.739518 4.697652 5.763287 6.307608 2.350132 3.455897 3.001326 4.626323 5.393091 5.741488 0.000000 4.741161 2.697221 4.150370 4.697995 4.469021 4.576170 2.110013 3.813009 2.945730 2.624243 3.680493 3.165046 4.518739 3.419174 1.093276 2.155437 3.466156 2.386719 3.677136 4.630031 2.723976 5.150932 5.159540 4.638483 0.000000 8.485953 5.445335 5.665355 8.014048 2.532309 2.527735 3.289060 1.025542 5.574585 4.526820 6.870847 6.776447 7.875109 2.058483 3.748172 3.346278 2.098581 5.642264 4.460238 7.241420 7.003087 7.892150 8.849554 6.428072 4.838009 0.000000 7.093704 4.923417 6.011355 6.817241 5.236164 2.730406 3.420223 3.412877 5.137796 4.636514 6.137721 5.647321 6.909314 3.979906 2.151439 1.090031 2.199313 4.476395 5.470071 7.044317 5.155029 7.518289 7.587871 6.466634 2.515398 4.260988 0.000000 5.461647 2.448662 5.922512 0.992170 5.827628 7.833855 4.617936 6.462387 4.711752 3.915344 4.040028 2.616801 2.001957 5.539664 4.822860 5.881667 6.726410 5.120420 4.313967 4.296327 2.942597 2.411321 2.877388 6.606057 4.384883 7.242969 6.339652 0.000000 C9H11BrN2O5 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 0 296.0106999999999 AuxInfo=1/0/N:16,15,13,12,17,11,9,10,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28BrOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7s9;s1s9;s2s11;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s10;s11;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5970478 0.1768862 0.1630088 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= 7626 NPrTT= 38878 LenC2= 6937 LenP2D= 23126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.99D-03 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -847.185291464489 -846.160606506589 1.024684957900 -846.866487507431 -0.705881000842 -847.475633208944 -0.609145701513 -847.452403476657 0.023229732287 -847.502796769664 -0.050393293007 -847.557186518076 -0.054389748412 -847.558409753817 -0.001223235741 -847.558553310340 -0.000143556523 -847.558599215162 -0.000045904822 -847.558601532577 -0.000002317415 -847.558601973226 -0.000000440649 -847.558602022249 -0.000000049023 -847.558602023435 -0.000000001186 -847.558602023697 -0.000000000262 -847.558602023705 -0.000000000007 -847.558602024 16 8.350158974628e+02 -4.418389377372e+03 1.515623282514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 939524096 MDV= 764143831 LenX= 764143831 LenY= 764106141 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523619 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906421. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 3.63D+02 1.07D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.75D+02 2.44D+00. 84 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 1.02D+00 1.26D-01. 84 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 9.87D-04 2.97D-03. 72 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.59D-07 4.05D-05. 10 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 2.24D-11 6.99D-07. 2 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.97D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.208 2.199 105.065 -3.402 1.518 128.564 345.575 5.562 161.692 -22.495 6.912 265.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.700S 2017-09-11T02:46:47.000+02:00 -18.81269 -18.80558 -18.77529 -18.76958 -18.75938 -14.09235 -14.06739 -10.06716 -10.03259 -10.02909 -10.01079 -9.99802 -9.99684 -9.99397 -9.97022 -9.93910 -1.01187 -0.99304 -0.97526 -0.96959 -0.94420 -0.91769 -0.86899 -0.80085 -0.75724 -0.72997 -0.72299 -0.65494 -0.65146 -0.61091 -0.58742 -0.57356 -0.53957 -0.52767 -0.51604 -0.48853 -0.48669 -0.46887 -0.44952 -0.44506 -0.43096 -0.41746 -0.41565 -0.40864 -0.39718 -0.38763 -0.38039 -0.37068 -0.36965 -0.36513 -0.34034 -0.33882 -0.31674 -0.29730 -0.28384 -0.27864 -0.26942 -0.26508 -0.25953 -0.25330 -0.23791 -0.23237 -0.22704 -0.09948 -0.08903 -0.05504 -0.01979 0.00486 0.01038 0.03281 0.03456 0.04263 0.04549 0.05828 0.06113 0.07727 0.08063 0.09469 0.10461 0.11032 0.11064 0.12059 0.12665 0.13011 0.13592 0.14650 0.15068 0.16378 0.17057 0.17238 0.19501 0.20310 0.20826 0.22541 0.22922 0.23976 0.26101 0.26802 0.27294 0.28550 0.29066 0.29623 0.30253 0.30503 0.31781 0.32882 0.33805 0.34393 0.35116 0.36023 0.36816 0.37354 0.38512 0.38846 0.39280 0.40215 0.40935 0.42849 0.43379 0.43918 0.44964 0.45156 0.47735 0.49718 0.51003 0.52434 0.55093 0.55699 0.56581 0.59504 0.61715 0.63023 0.64601 0.66108 0.69381 0.70917 0.73857 0.75569 0.76389 0.76597 0.78377 0.79164 0.80072 0.80568 0.82377 0.84922 0.85980 0.87463 0.88791 0.90057 0.92423 0.93433 0.96311 0.96817 0.98005 1.01157 1.02380 1.04009 1.05815 1.07176 1.09118 1.11986 1.13990 1.16970 1.20721 1.22668 1.25730 1.32901 1.35832 1.40065 1.48519 1.62746 1.64488 1.68078 1.69126 1.77620 6.83298 22.28513 22.37030 22.39825 22.47733 22.48972 22.54337 22.56638 22.61167 22.66009 31.43677 31.45320 41.46786 41.47658 41.52070 41.53395 41.54281 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 Br O O O O O N N C C C C C C C C C H H H H H H H H H H H 0.029098 -0.286357 -0.411943 -0.430150 -0.246302 -0.234983 -0.174899 -0.406982 -0.090650 -0.066229 -0.590847 -0.012980 -0.324708 0.245418 -0.039091 -0.309579 0.154997 0.265029 0.297824 0.329721 0.260631 0.199228 0.235051 0.367558 0.257297 0.364700 0.260202 0.358946 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 Br O O O O O N N C C C C C C C C C 0.029098 -0.286357 -0.044385 -0.071204 -0.246302 -0.234983 -0.174899 -0.042283 0.174378 0.231595 -0.261126 0.247651 0.109572 0.245418 0.218206 -0.049376 0.154997 0.00000 -1.56522192e+00 -6.78151300e-01 -3.23350129e-01 2.02208378e+02 2.19919257e+00 1.05064922e+02 -3.40156861e+00 1.51779952e+00 1.28564312e+02 -0.0004 -0.0002 0.0006 1.7853 4.4557 8.9213 25.4192 34.8450 39.6268 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 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 25.2799 34.8251 39.5803 69.7652 80.2507 119.3090 138.9620 157.4418 168.3356 175.5778 196.4051 251.3659 281.1847 311.3023 348.4138 374.8360 379.1297 413.4063 427.8125 455.0776 484.0867 515.7680 538.5718 557.0462 590.5056 638.0935 684.6961 700.6491 712.7321 744.1326 771.1722 804.0362 807.3630 838.9763 934.4345 942.2093 942.8520 957.7266 993.7855 1006.4824 1012.2365 1063.0453 1075.5894 1079.5390 1111.0152 1172.8312 1184.2536 1187.8393 1196.4406 1210.6007 1219.3127 1260.1857 1276.9554 1290.7817 1305.6777 1319.2324 1323.4710 1347.3291 1364.7941 1377.7319 1385.6747 1398.2004 1435.8103 1455.5308 1607.1882 1654.1245 1673.7438 2962.1459 2974.7382 3004.0591 3067.7484 3078.0275 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