Gaussian 09 GINC-KIMIK2035 CBGUSER 000052928 EM64L-G09RevD.01 18-May-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 318.03939999999983 0 1 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14000.inp" -scrdir="/scratch/" chk=000052928.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 000052928 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 79 16 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 16 16 18 18 19 19 11 12 9 27 13 29 15 11 14 15 15 17 17 31 32 10 12 20 11 21 22 23 13 24 25 26 16 28 17 18 19 30 33 1.8553 1.4347 1.4407 1.4259 0.9725 1.4184 0.9724 1.2322 1.4337 1.3852 1.4125 1.3809 1.3104 1.3786 1.0145 1.0137 1.5113 1.5223 1.0939 1.52 1.0968 1.0945 1.0964 1.5232 1.0957 1.0922 1.0953 1.3373 1.0763 1.5025 1.4384 1.3348 1.0862 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 13 11 11 14 15 17 17 31 3 3 3 10 10 12 9 9 9 11 11 21 2 2 2 6 6 10 2 2 2 9 9 13 4 4 4 12 12 25 6 6 16 5 5 6 14 14 17 7 7 8 16 16 19 1 1 18 2 3 4 6 6 6 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 18 18 18 19 19 19 12 27 29 14 15 15 17 31 32 32 10 12 20 12 20 20 11 21 22 21 22 22 6 10 23 10 23 23 9 13 24 13 24 24 12 25 26 25 26 26 16 28 28 6 7 7 17 18 18 8 16 16 19 30 30 18 33 33 109.2863 107.396 107.1234 118.5893 121.8878 119.5228 121.6819 120.4744 122.8572 116.6589 109.6887 109.896 107.5399 103.0876 113.3661 113.2099 102.4923 109.6526 114.1738 111.0943 111.516 107.8881 109.3212 107.3403 107.2044 112.8223 109.8426 110.1225 106.2591 107.9012 106.9399 112.8995 112.3366 110.153 108.8418 109.0629 107.8768 113.2323 109.8486 107.8408 123.5053 116.5953 119.8956 121.1211 120.2363 118.6425 115.1892 121.9308 122.8799 117.79 121.4576 120.7523 123.0651 117.2249 119.7036 124.0112 111.8502 124.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 27 27 27 29 29 29 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 31 31 32 32 3 3 3 12 12 12 20 20 20 3 3 3 10 10 10 20 20 20 9 9 9 21 21 21 22 22 22 2 2 2 9 9 9 24 24 24 6 6 28 28 14 14 18 18 14 14 17 17 16 16 30 30 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 10 23 9 13 24 10 12 20 12 25 26 2 10 23 2 10 23 16 28 16 28 5 7 5 7 5 6 8 16 7 16 7 16 11 21 22 11 21 22 11 21 22 2 13 24 2 13 24 2 13 24 2 6 23 2 6 23 2 6 23 4 25 26 4 25 26 4 25 26 17 18 17 18 7 8 7 8 19 30 19 30 1 33 1 33 -131.6716 -8.9834 109.309 -12.7375 108.6051 -132.9142 63.6497 176.3104 -60.0518 179.4756 -56.545 60.3303 32.8954 -86.4587 150.2658 -147.251 93.3949 -29.8806 -179.9971 0.7171 0.1457 -179.14 -0.0357 179.8863 179.8165 -0.2614 -179.9293 0.1479 -179.8005 0.0788 -0.1615 179.9583 178.6734 -1.2068 83.634 -158.2957 -37.1105 -33.3841 84.6861 -154.1286 -156.1492 -38.079 83.1063 -87.668 154.2478 28.9448 29.2034 -88.8808 145.8162 152.0727 33.9885 -91.3144 26.8729 147.3672 -89.5128 -90.1713 30.323 153.443 149.4338 -90.0718 33.0482 62.4129 -59.0559 -179.6813 179.532 58.0632 -62.5622 -53.9917 -175.4605 63.9141 0.0735 -179.8012 179.3368 -0.5379 -0.1912 179.6846 179.6823 -0.442 -30.0132 149.0607 150.1217 -30.8043 179.9893 -1.7363 0.9374 179.2117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 10011 NPrTT= 50829 LenC2= 9131 LenP2D= 29870. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.20D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00545 0.00651 0.01136 0.01277 0.01433 0.01469 0.01527 0.01671 0.01764 0.01897 0.01936 0.02037 0.02284 0.02365 0.02556 0.02949 0.03014 0.03098 0.03386 0.03793 0.04363 0.05153 0.05213 0.05523 0.05595 0.06054 0.06101 0.06280 0.06894 0.07136 0.07307 0.07857 0.08329 0.09161 0.11438 0.11840 0.13815 0.14563 0.15784 0.15990 0.16001 0.16013 0.16092 0.16285 0.16647 0.17495 0.18820 0.19337 0.21285 0.21590 0.22242 0.22641 0.23270 0.24413 0.24999 0.25121 0.25220 0.26310 0.27087 0.29605 0.30252 0.30671 0.30847 0.32022 0.33986 0.34114 0.34175 0.34288 0.34338 0.34462 0.34681 0.35293 0.35648 0.36505 0.37209 0.38915 0.40184 0.40809 0.41292 0.43199 0.44392 0.45237 0.45384 0.46444 0.49489 0.50064 0.52891 0.53421 0.55987 0.59341 0.60733 0.89721 RFO step: Lambda=-3.72836838D-07. 1 2 0.00100828 0.00000072 0.00000061 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 R33 R34 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 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 3.69559 2.75139 2.80784 2.77434 1.87157 2.77735 1.87089 2.39516 2.84491 2.58707 2.75869 2.61267 2.55309 2.60264 1.92588 1.91988 2.92779 2.91200 2.09840 2.93737 2.08646 2.08045 2.08144 2.90634 2.08092 2.10076 2.09836 2.63722 2.07189 2.75898 2.78164 2.56926 2.07804 2.06467 1.91318 1.90816 1.91161 2.12593 2.02341 2.13383 2.11266 2.04295 2.13501 2.09300 1.97341 1.85148 1.92430 1.80286 1.94654 1.96069 1.82067 1.93250 1.97900 1.92183 1.93719 1.87316 1.90259 1.87023 1.90107 1.96581 1.86047 1.96261 1.82320 1.96054 1.84282 1.95483 1.94850 1.92882 1.87726 1.92742 1.94012 1.93760 1.88583 1.89552 2.11484 2.02620 2.14197 2.05452 2.19560 2.03306 2.01418 2.13359 2.13529 2.02427 2.15610 2.10279 2.17621 2.04349 2.06271 2.13448 1.95393 2.19473 -1.99057 0.14159 2.26901 -0.46018 1.66243 -2.51725 0.92906 2.89283 -1.26329 2.97186 -1.19449 0.91067 0.16790 -1.90547 2.21738 -2.97971 1.23012 -0.93022 -3.13220 0.02881 0.01579 -3.10639 -0.04286 3.09751 3.09270 -0.05012 -3.10985 0.03308 -3.11733 0.01629 0.00344 -3.13045 2.97728 -0.15661 1.49706 -2.71923 -0.61265 -0.49622 1.57068 -2.60593 -2.60578 -0.53889 1.56769 -1.49482 2.66199 0.48841 0.58479 -1.54158 2.56802 2.68472 0.55835 -1.61524 0.23124 2.32340 -1.85716 -1.84293 0.24923 2.35186 2.36859 -1.82242 0.28020 0.90126 -1.20919 2.99721 2.94688 0.83643 -1.24036 -1.15183 3.02091 0.94412 0.03245 -3.09278 -3.12987 0.02808 -0.05018 3.08311 3.07503 -0.07487 -0.47011 2.62819 2.68898 -0.49590 3.05305 -0.07708 -0.04481 3.10824 -0.00003 -0.00009 -0.00006 -0.00016 -0.00005 -0.00005 -0.00005 -0.00007 0.00006 0.00002 0.00003 -0.00001 0.00005 -0.00009 -0.00001 0.00000 0.00001 -0.00007 0.00003 -0.00004 -0.00001 0.00001 0.00005 -0.00012 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00006 0.00003 0.00005 -0.00002 0.00000 -0.00009 0.00006 0.00004 -0.00005 0.00003 0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 0.00003 0.00002 0.00003 0.00004 -0.00005 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00005 0.00003 0.00004 0.00000 0.00004 -0.00010 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00045 -0.00042 -0.00044 0.00041 0.00045 0.00040 0.00010 0.00013 0.00014 0.00013 0.00016 0.00016 0.00034 0.00032 0.00028 0.00029 0.00027 0.00023 -0.00007 0.00008 -0.00002 0.00013 0.00008 0.00002 0.00003 -0.00003 0.00005 0.00012 0.00036 -0.00016 -0.00023 0.00027 -0.00029 0.00021 -0.00001 -0.00005 -0.00001 -0.00002 -0.00006 -0.00003 -0.00006 -0.00010 -0.00007 -0.00019 -0.00013 -0.00017 -0.00022 -0.00016 -0.00020 -0.00018 -0.00012 -0.00016 0.00027 0.00025 0.00032 0.00031 0.00029 0.00036 0.00028 0.00026 0.00033 -0.00004 -0.00004 -0.00006 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00007 -0.00018 -0.00010 0.00010 -0.00045 0.00002 -0.00053 -0.00016 -0.00021 -0.00008 -0.00013 -0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00028 -0.00007 -0.00040 -0.00006 -0.00005 -0.00007 -0.00003 0.00033 -0.00007 0.00007 -0.00003 0.00018 -0.00014 -0.00002 -0.00001 0.00013 -0.00013 0.00010 -0.00017 -0.00007 0.00004 0.00010 -0.00034 0.00003 0.00004 0.00008 0.00002 -0.00001 -0.00012 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00009 -0.00016 0.00000 0.00009 -0.00009 0.00009 0.00009 0.00013 0.00001 0.00000 -0.00002 0.00021 0.00007 -0.00014 -0.00013 0.00005 -0.00010 -0.00001 0.00013 0.00005 -0.00012 0.00023 0.00013 0.00007 -0.00021 -0.00021 0.00002 0.00008 -0.00031 0.00025 -0.00001 -0.00006 0.00006 -0.00028 0.00023 0.00036 -0.00056 0.00010 0.00015 0.00020 0.00006 -0.00026 -0.00013 0.00019 -0.00006 -0.00010 0.00005 0.00005 -0.00012 -0.00003 0.00015 0.00029 -0.00003 -0.00025 -0.00012 -0.00026 0.00038 0.00057 0.00052 0.00066 -0.00006 -0.00019 -0.00014 0.00202 0.00210 0.00204 0.00069 -0.00003 0.00054 -0.00091 -0.00108 -0.00083 -0.00099 -0.00117 -0.00091 -0.00018 -0.00017 -0.00009 -0.00007 0.00005 0.00035 -0.00004 0.00026 0.00018 -0.00015 0.00004 -0.00012 -0.00052 -0.00036 0.00101 0.00117 0.00077 0.00091 0.00068 0.00076 0.00090 0.00066 0.00094 0.00108 0.00084 -0.00049 -0.00016 -0.00018 -0.00046 -0.00013 -0.00016 -0.00065 -0.00032 -0.00034 -0.00079 -0.00055 -0.00097 -0.00077 -0.00054 -0.00095 -0.00074 -0.00050 -0.00092 0.00113 0.00137 0.00145 0.00102 0.00125 0.00134 0.00098 0.00122 0.00130 -0.00017 -0.00017 -0.00019 -0.00018 0.00029 0.00012 0.00028 0.00011 0.00166 0.00179 0.00167 0.00180 0.00034 0.00043 0.00021 0.00029 0.00006 -0.00027 -0.00008 -0.00041 -0.00006 -0.00006 -0.00007 -0.00003 0.00033 -0.00008 0.00009 -0.00005 0.00019 -0.00012 -0.00002 -0.00002 0.00013 -0.00010 0.00008 -0.00020 -0.00007 0.00003 0.00010 -0.00037 0.00003 0.00002 0.00008 0.00004 -0.00003 -0.00011 -0.00008 -0.00004 0.00000 -0.00001 0.00006 0.00008 -0.00015 0.00001 0.00009 -0.00010 0.00008 0.00008 0.00013 0.00001 -0.00005 -0.00001 0.00018 0.00011 -0.00012 -0.00012 0.00004 -0.00011 0.00001 0.00011 0.00006 -0.00009 0.00019 0.00015 0.00001 -0.00019 -0.00018 0.00002 0.00012 -0.00041 0.00025 0.00005 -0.00006 0.00006 -0.00029 0.00022 0.00035 -0.00053 0.00008 0.00015 0.00021 0.00003 -0.00023 -0.00014 0.00018 -0.00004 -0.00010 0.00004 0.00006 -0.00015 -0.00003 0.00018 0.00028 -0.00001 -0.00027 -0.00014 -0.00027 0.00041 0.00012 0.00009 0.00022 0.00035 0.00026 0.00026 0.00213 0.00223 0.00218 0.00082 0.00012 0.00070 -0.00057 -0.00076 -0.00055 -0.00070 -0.00090 -0.00068 -0.00026 -0.00008 -0.00012 0.00006 0.00013 0.00037 0.00000 0.00023 0.00023 -0.00003 0.00041 -0.00028 -0.00075 -0.00009 0.00072 0.00138 0.00076 0.00086 0.00067 0.00073 0.00083 0.00063 0.00087 0.00097 0.00078 -0.00068 -0.00029 -0.00035 -0.00068 -0.00029 -0.00036 -0.00083 -0.00044 -0.00050 -0.00052 -0.00030 -0.00065 -0.00047 -0.00025 -0.00059 -0.00046 -0.00024 -0.00059 0.00109 0.00132 0.00139 0.00101 0.00124 0.00131 0.00101 0.00123 0.00130 -0.00018 -0.00009 -0.00036 -0.00028 0.00039 -0.00033 0.00030 -0.00041 0.00150 0.00158 0.00159 0.00167 0.00030 0.00042 0.00021 0.00034 3.69565 2.75112 2.80776 2.77394 1.87150 2.77729 1.87082 2.39513 2.84525 2.58698 2.75879 2.61262 2.55327 2.60252 1.92586 1.91987 2.92791 2.91190 2.09849 2.93718 2.08638 2.08047 2.08153 2.90597 2.08095 2.10078 2.09844 2.63726 2.07186 2.75887 2.78156 2.56922 2.07804 2.06466 1.91323 1.90824 1.91146 2.12595 2.02349 2.13373 2.11274 2.04303 2.13513 2.09301 1.97337 1.85147 1.92448 1.80297 1.94642 1.96057 1.82070 1.93239 1.97901 1.92195 1.93725 1.87307 1.90278 1.87038 1.90109 1.96562 1.86030 1.96263 1.82332 1.96013 1.84307 1.95488 1.94844 1.92888 1.87696 1.92764 1.94047 1.93707 1.88591 1.89567 2.11504 2.02623 2.14174 2.05439 2.19577 2.03302 2.01408 2.13363 2.13535 2.02411 2.15608 2.10296 2.17649 2.04348 2.06244 2.13435 1.95365 2.19513 -1.99045 0.14168 2.26922 -0.45983 1.66269 -2.51699 0.93119 2.89505 -1.26111 2.97268 -1.19437 0.91137 0.16733 -1.90623 2.21683 -2.98041 1.22922 -0.93091 -3.13246 0.02873 0.01567 -3.10633 -0.04273 3.09788 3.09269 -0.04989 -3.10962 0.03305 -3.11693 0.01602 0.00269 -3.13054 2.97800 -0.15523 1.49782 -2.71837 -0.61199 -0.49548 1.57151 -2.60529 -2.60491 -0.53791 1.56847 -1.49550 2.66170 0.48805 0.58411 -1.54187 2.56767 2.68390 0.55792 -1.61573 0.23071 2.32310 -1.85781 -1.84340 0.24899 2.35127 2.36814 -1.82266 0.27962 0.90235 -1.20786 2.99860 2.94788 0.83767 -1.23905 -1.15083 3.02214 0.94543 0.03227 -3.09287 -3.13024 0.02780 -0.04979 3.08278 3.07534 -0.07528 -0.46861 2.62977 2.69057 -0.49423 3.05335 -0.07666 -0.04460 3.10858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000031 0.004281 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.010041e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 16 16 18 18 19 19 11 12 9 27 13 29 15 11 14 15 15 17 17 31 32 10 12 20 11 21 22 23 13 24 25 26 16 28 17 18 19 30 33 1.9556 1.456 1.4858 1.4681 0.9904 1.4697 0.99 1.2675 1.5055 1.369 1.4598 1.3826 1.351 1.3773 1.0191 1.016 1.5493 1.541 1.1104 1.5544 1.1041 1.1009 1.1014 1.538 1.1012 1.1117 1.1104 1.3956 1.0964 1.46 1.472 1.3596 1.0997 1.0926 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 11 9 13 11 11 14 15 17 17 31 3 3 3 10 10 12 9 9 9 11 11 21 2 2 2 6 6 10 2 2 2 9 9 13 4 4 4 12 12 25 6 6 16 5 5 6 14 14 17 7 7 8 16 16 19 1 1 18 2 3 4 6 6 6 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 18 18 18 19 19 19 12 27 29 14 15 15 17 31 32 32 10 12 20 12 20 20 11 21 22 21 22 22 6 10 23 10 23 23 9 13 24 13 24 24 12 25 26 25 26 26 16 28 28 6 7 7 17 18 18 8 16 16 19 30 30 18 33 33 109.6169 109.3293 109.5271 121.8071 115.9326 122.2594 121.0463 117.0524 122.3268 119.92 113.0683 106.0818 110.2541 103.2962 111.5287 112.3395 104.3164 110.724 113.3883 110.1129 110.9927 107.3243 109.0105 107.1566 108.9234 112.6325 106.5972 112.4492 104.4618 112.3308 105.5858 112.0036 111.6408 110.5133 107.559 110.4329 111.1609 111.0162 108.0501 108.6052 121.1711 116.093 122.726 117.7155 125.7985 116.4859 115.4041 122.2458 122.3432 115.982 123.5356 120.4808 124.6874 117.0832 118.1848 122.2969 111.9518 125.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 12 12 12 11 11 11 27 27 27 29 29 29 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 31 31 32 32 3 3 3 12 12 12 20 20 20 3 3 3 10 10 10 20 20 20 9 9 9 21 21 21 22 22 22 2 2 2 9 9 9 24 24 24 6 6 28 28 14 14 18 18 14 14 17 17 16 16 30 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 10 23 9 13 24 10 12 20 12 25 26 2 10 23 2 10 23 16 28 16 28 5 7 5 7 5 6 8 16 7 16 7 16 11 21 22 11 21 22 11 21 22 2 13 24 2 13 24 2 13 24 2 6 23 2 6 23 2 6 23 4 25 26 4 25 26 4 25 26 17 18 17 18 7 8 7 8 19 30 19 30 1 33 1 -114.0512 8.1123 130.0044 -26.3663 95.2502 -144.2276 53.2313 165.7467 -72.3812 170.2752 -68.4393 52.1775 9.6198 -109.1752 127.0466 -170.7246 70.4804 -53.2978 -179.4617 1.6508 0.9046 -177.9829 -2.4554 177.4743 177.1984 -2.8719 -178.1814 1.8953 -178.6101 0.9336 0.197 -179.3616 170.5858 -8.9728 85.7752 -155.8004 -35.1023 -28.4311 89.9934 -149.3085 -149.3003 -30.8759 89.8222 -85.647 152.5209 27.9836 33.5063 -88.3259 147.1369 153.8233 31.9911 -92.5462 13.2488 133.1211 -106.4073 -105.5923 14.28 134.7517 135.7104 -104.4173 16.0544 51.6384 -69.2812 171.7276 168.8436 47.9239 -71.0672 -65.995 173.0853 54.0942 1.8591 -177.2033 -179.3286 1.609 -2.875 176.649 176.1864 -4.2896 -26.9352 150.5843 154.0673 -28.4132 174.9271 -4.4165 -2.5673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.03939999999983 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433695 0.000000 9.134730 3.061396 0.000000 5.139018 2.802403 4.772360 0.000000 8.162769 4.090748 5.116637 6.630480 0.000000 6.143639 2.339901 4.394573 4.452019 2.304925 0.000000 6.563571 4.680532 6.592791 6.550766 2.266921 2.402521 0.000000 5.511321 6.181935 8.492172 7.295932 4.569120 4.127426 2.302687 0.000000 7.876988 2.370867 1.425894 3.762589 4.848342 3.603033 5.891276 7.563940 0.000000 7.504512 2.380904 2.401890 4.330087 3.536244 2.461004 4.540913 6.309951 1.511256 0.000000 6.943784 1.434707 2.991205 4.017706 2.811459 1.433732 3.731043 5.561148 2.363905 1.519996 0.000000 6.874251 1.440672 2.414119 2.393246 5.153036 3.437140 5.836056 7.272528 1.522300 2.375539 2.345058 0.000000 5.823149 2.396852 3.730570 1.418384 6.002585 3.934963 6.177486 7.186519 2.538164 3.176955 3.296194 1.523248 0.000000 4.765861 2.675557 5.196414 3.849750 3.545762 1.385245 2.757071 3.666711 4.141782 3.232232 2.423896 3.631667 3.588852 0.000000 6.945418 3.612446 5.266737 5.851470 1.232199 1.412519 1.380912 3.592877 4.687583 3.357114 2.488056 4.745228 5.334063 2.417128 0.000000 4.182739 3.977055 6.510110 4.804281 4.053935 2.398425 2.455550 2.505254 5.437838 4.433144 3.678225 4.938135 4.711615 1.337292 2.821804 0.000000 5.369250 4.842623 7.119475 6.174509 3.461989 2.749060 1.310433 1.378609 6.213422 4.973663 4.182731 5.941933 5.970399 2.399196 2.350523 1.502488 0.000000 2.827465 4.846713 7.493535 4.868701 5.492277 3.720175 3.770129 2.988389 6.302780 5.490922 4.846653 5.624627 5.030655 2.427356 4.260114 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21125 0.78947 1.24227 1.08587 1.35420 0.41610 0.27012 0.53386 0.02035 0.01524 0.01727 1.13232 0.85936 0.94290 0.91030 1.19624 1.03817 1.21022 0.35474 0.21306 0.37946 1.13228 0.85949 0.94285 0.90785 1.14540 1.15312 1.16919 0.36154 0.33976 0.39680 1.13230 0.85950 0.94391 0.90825 1.25970 1.07734 1.12601 0.43900 0.27129 0.40033 1.13245 0.85924 0.97053 0.83811 1.24147 1.12624 1.03851 0.35973 0.28525 0.37682 1.15914 0.83098 0.83051 0.67698 0.98165 0.99494 1.14183 0.09654 0.04185 0.41128 1.15958 0.83045 0.87724 0.69943 0.94706 1.11688 0.92905 -0.04282 0.20287 0.29820 1.15907 0.83132 0.82078 0.73773 0.96196 1.00183 1.18972 0.17747 0.21878 0.53151 1.17435 0.81408 0.74459 0.54601 0.81757 0.87012 0.90298 0.07571 0.03844 0.18720 1.17421 0.81412 0.73005 0.60893 0.89765 0.92208 0.89122 0.13787 0.28531 0.12600 1.17436 0.81404 0.75411 0.52583 0.81499 0.84435 0.91371 0.02377 0.05024 0.13055 1.17438 0.81395 0.75121 0.52633 0.84205 0.86702 0.87566 0.08016 -0.01201 0.12656 1.17432 0.81418 0.74611 0.60497 0.92463 0.86950 0.83516 0.19373 0.13325 0.11309 1.17430 0.81386 0.76354 0.45603 0.94722 0.90779 0.77286 0.00430 0.13798 0.19347 1.17436 0.81431 0.79000 0.18397 0.89142 0.85382 0.80469 0.15283 0.16672 0.17056 1.17417 0.81398 0.74275 0.41856 0.92524 0.88621 0.86461 -0.12394 -0.10957 0.22501 1.17444 0.81402 0.77744 0.30534 0.85571 0.91935 0.76369 -0.00443 0.14516 0.17924 1.17432 0.81400 0.75475 0.45834 0.90556 0.91040 0.83387 0.14995 -0.09409 0.17280 1.17439 0.81409 0.74346 0.75834 0.87666 0.85215 0.87700 0.22803 0.02504 0.27200 0.52424 0.24289 0.51550 0.24619 0.51208 0.19745 0.51429 0.18493 0.51323 0.19851 0.52675 0.27287 0.52198 0.26503 0.49742 0.15624 0.51871 0.18898 0.49878 0.14797 0.51811 0.25812 0.48743 0.17144 0.49582 0.18368 0.51350 0.18625 -0.5935 4.2848 -5.7922 7.2292 -98.1553 -137.4515 -122.4948 4.4534 -10.6108 -1.3439 21.2119 -18.0843 -3.1276 4.4534 -10.6108 -1.3439 2.3606 -15.6844 7.9384 55.8326 -100.7976 -56.3266 40.0979 -48.1670 -22.4374 -1.9202 -4365.0547 -3620.6160 -305.0127 484.5059 -97.4450 413.9769 0.4228 -8.7945 4.4747 -1302.4747 -859.9369 -643.5628 29.7987 -33.5607 110.0326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.03939999999983 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.754325 0.000000 9.526221 3.021319 0.000000 5.061148 2.818452 4.815717 0.000000 8.402101 4.146159 5.188651 6.200614 0.000000 6.321139 2.411281 4.619741 4.011959 2.336381 0.000000 6.728269 4.820299 6.792500 6.030199 2.359660 2.417204 0.000000 5.560186 6.301585 8.689851 6.689496 4.673086 4.110845 2.313538 0.000000 8.399076 2.392889 1.468119 3.805257 4.538550 3.656577 5.815591 7.571969 0.000000 8.168556 2.423050 2.517589 4.299092 3.017333 2.546285 4.438451 6.381998 1.549318 0.000000 7.275894 1.455973 3.176139 3.874237 2.718093 1.505464 3.767075 5.612389 2.451025 1.554390 0.000000 7.180857 1.485846 2.404853 2.426779 4.996769 3.404068 5.768134 7.204619 1.540966 2.423452 2.404204 0.000000 6.239719 2.511895 3.736630 1.469713 5.579921 3.719650 5.835137 6.882734 2.552608 3.209263 3.287921 1.537969 0.000000 4.954195 2.717983 5.391607 3.310803 3.594815 1.369017 2.808924 3.686186 4.303120 3.534123 2.512604 3.608449 3.468029 0.000000 7.159448 3.747042 5.467874 5.417883 1.267465 1.459838 1.382567 3.603219 4.590687 3.168903 2.513911 4.689496 5.019826 2.477659 0.000000 4.323824 4.107887 6.749741 4.258259 4.133972 2.408227 2.477153 2.463400 5.605644 4.722510 3.800007 4.950690 4.580699 1.395556 2.870894 0.000000 5.462999 4.954333 7.318215 5.576701 3.568159 2.734763 1.351035 1.377258 6.222847 5.044969 4.237917 5.872139 5.665523 2.413982 2.379800 1.459987 0.000000 2.917920 5.010285 7.767423 4.362114 5.604060 3.766234 3.817435 2.948044 6.579890 5.920363 5.023205 5.700022 5.034930 2.511251 4.341211 1.471981 2.568609 0.000000 1.955624 5.008530 7.872424 3.895355 6.495455 4.397076 4.960604 4.232077 6.769242 6.384946 5.396029 5.633926 4.917942 3.038458 5.266223 2.508605 3.796457 1.359595 0.000000 8.728627 3.350422 2.125357 4.087581 5.189580 4.385425 6.375890 8.039662 1.110426 2.212713 3.389975 2.215492 2.655515 4.923594 5.237962 6.125880 6.742396 7.009239 7.223621 0.000000 7.838501 3.061378 3.429578 4.313029 3.037562 2.555505 4.081916 5.883091 2.197747 1.104105 2.194423 2.929061 3.183331 3.378004 3.012921 4.365786 4.619275 5.519626 6.125797 2.411050 0.000000 9.154369 3.270360 2.678432 5.384822 2.799875 3.176461 4.705257 6.844757 2.228587 1.100924 2.203244 3.369761 4.280583 4.364293 3.383355 5.468862 5.549941 6.769292 7.324403 2.794995 1.776233 0.000000 7.983589 2.091222 3.396555 4.794078 2.572078 2.104022 3.981964 5.965459 3.116709 2.221911 1.101449 3.203876 4.296849 3.226055 2.688028 4.401567 4.637029 5.686946 6.063791 4.139773 3.023529 2.386581 0.000000 7.620177 2.073534 2.455120 2.730411 5.913852 4.338396 6.743202 8.136330 2.199711 3.349528 3.243726 1.101175 2.182859 4.471878 5.650347 5.814408 6.812113 6.451100 6.190967 2.794416 3.974856 4.157491 3.827930 0.000000 6.106358 2.865788 4.132196 2.129942 5.011004 3.275006 5.115422 6.142225 2.729698 2.916246 3.163236 2.197155 1.111674 3.053151 4.404493 4.016308 4.964127 4.562653 4.721724 2.703587 2.528984 3.982737 4.256805 3.107997 0.000000 6.907623 3.444022 3.916418 2.138059 6.475335 4.767846 6.837640 7.867746 2.868025 3.852977 4.222541 2.157926 1.110404 4.556099 6.006740 5.611202 6.683016 5.968547 5.789652 2.595397 3.796216 4.842310 5.197573 2.458571 1.804571 0.000000 10.283744 3.751414 0.990390 5.684220 5.090617 4.973065 6.941261 8.977322 2.024547 2.661740 3.559626 3.269397 4.521132 5.915527 5.585796 7.225455 7.623098 8.346239 8.575075 2.474512 3.543176 2.419077 3.630229 3.437890 4.747373 4.684907 0.000000 4.639062 2.257633 5.079600 2.291328 4.432122 2.096820 3.902796 4.633431 4.018418 3.655264 2.661284 2.987358 2.726097 1.096399 3.441271 2.191817 3.443687 2.792530 2.828535 4.627265 3.626077 4.623704 3.469742 3.714757 2.606877 3.813243 5.754612 0.000000 4.646718 3.778663 5.641785 0.990034 6.883915 4.691380 6.488495 6.878866 4.556159 5.043091 4.728996 3.293373 2.028039 3.832982 6.027503 4.534405 5.891133 4.363139 3.812577 4.653523 4.888386 6.142068 5.695265 3.582880 2.456010 2.367371 6.489348 2.883291 0.000000 3.003314 6.012057 8.660230 5.239122 6.161497 4.571474 4.140479 2.716693 7.406270 6.678074 5.910325 6.621987 5.841983 3.427587 4.909895 2.202241 2.817555 1.099650 2.114245 7.741054 6.142368 7.487986 6.585629 7.419816 5.247761 6.704556 9.192768 3.807249 5.103692 0.000000 6.546058 6.957401 9.171640 7.574265 4.709226 4.644902 2.451918 1.019132 8.100833 6.796375 6.106500 7.884793 7.654376 4.465081 3.833666 3.369581 2.052366 3.966339 5.246953 8.565886 6.289849 7.116372 6.350439 8.844564 6.869463 8.632521 9.363014 5.478384 7.800889 3.687805 0.000000 4.882916 6.748957 9.304751 6.798941 5.596305 4.746151 3.252906 1.015959 8.156184 7.080207 6.243264 7.629872 7.179107 4.060004 4.461735 2.695878 2.103684 2.640115 3.825970 8.609081 6.580386 7.637467 6.647478 8.509902 6.491100 8.146641 9.670904 4.859917 6.883183 2.167868 1.761730 0.000000 2.572094 4.346687 7.265383 3.315189 6.428665 4.203627 5.220480 4.895087 6.291831 6.058067 4.960660 5.025596 4.477428 2.908412 5.274264 2.855137 4.232098 2.185844 1.092575 6.838749 5.977417 7.013317 5.573726 5.444892 4.511530 5.369201 8.028379 2.403746 3.404342 3.127377 5.884004 4.622298 0.000000 0.3977795 0.1580222 0.1167383 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10011 NPrTT= 50829 LenC2= 9117 LenP2D= 29711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.37D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -904.535673136118 -903.934687532130 0.600985603988 -904.474168104520 -0.539480572390 -904.852873217403 -0.378705112883 -904.896678045333 -0.043804827930 -904.927289562689 -0.030611517356 -904.930012790190 -0.002723227500 -904.930327056986 -0.000314266796 -904.930360196333 -0.000033139348 -904.930365272674 -0.000005076341 -904.930366141962 -0.000000869288 -904.930366215798 -0.000000073836 -904.930366225022 -0.000000009223 -904.930366225796 -0.000000000775 -904.930366225961 -0.000000000164 -904.930366225942 0.000000000019 -904.930366226 16 8.934794106936e+02 -5.059385344158e+03 1.786853742655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.33501906e-01 1.68576043e+00 -2.27884241e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 8 8 8 8 7 7 7 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 -0.021019263 0.032834256 -0.006742604 -0.008917873 0.001520158 0.018855618 0.017866731 0.000684018 0.027081513 -0.009361228 0.005795072 0.029203027 0.038772528 -0.034402422 0.005304664 -0.031231495 0.022650659 0.000759577 -0.001752918 -0.011911410 0.000875874 -0.003006837 0.008052614 -0.001849910 0.003390241 0.005214667 -0.013108199 -0.006137678 -0.000886525 -0.015757194 0.015749998 -0.021230093 0.008302860 0.002681426 0.015690786 -0.002192348 0.017789947 0.001426795 -0.013354474 0.039764710 -0.005226547 0.001623980 -0.018500362 -0.002239503 0.001129596 -0.043051876 -0.035331814 -0.004428321 -0.010616630 0.030043113 -0.005336708 -0.012002534 -0.009439248 -0.006890186 0.017609096 0.000154943 0.011381664 -0.003178310 0.009240522 -0.009773765 -0.006164280 0.000685193 -0.003418809 0.002116640 -0.003722023 -0.001448180 -0.004164090 -0.008529121 0.000886428 0.005559428 0.002872007 0.000543611 -0.004449242 -0.011296912 -0.010892767 0.011270271 0.000016067 -0.009822736 0.008427608 -0.012323038 -0.006196651 0.007226950 0.006151618 0.002371562 -0.007763043 0.015848769 -0.001304881 -0.008354807 0.000860724 -0.003543674 0.004872784 -0.005912332 0.001108719 0.000736034 0.004440827 0.001007708 0.005838075 -0.001731819 0.005625008 0.043051876 0.013892374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.964727970335 -904.964748229686 -0.000020259351 -904.964745971172 0.000002258514 -904.964748899643 -0.000002928471 -904.964748963154 -0.000000063511 -904.964748981627 -0.000000018472 -904.964748983522 -0.000000001896 -904.964748983787 -0.000000000264 -904.964748983791 -0.000000000004 -904.964748983825 -0.000000000035 -904.964748984 10 8.920399154616e+02 -5.029804298561e+03 1.773159436548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786960 -18.786011 -18.777280 -18.726796 -14.064511 -14.032380 -13.989984 -10.018253 -10.004551 -10.003818 -9.980456 -9.973123 -9.971844 -9.965786 -9.961078 -9.939541 -9.936888 -9.923677 -0.982639 -0.957862 -0.950632 -0.941717 -0.896847 -0.873465 -0.810754 -0.781376 -0.747623 -0.736303 -0.712858 -0.673737 -0.639488 -0.613675 -0.599140 -0.569727 -0.545806 -0.539200 -0.518549 -0.495212 -0.491211 -0.483275 -0.471105 -0.464084 -0.457824 -0.434720 -0.430344 -0.416163 -0.406720 -0.404529 -0.392173 -0.382374 -0.376706 -0.356123 -0.351194 -0.344854 -0.341479 -0.334680 -0.321022 -0.312830 -0.300746 -0.299440 -0.287105 -0.262074 -0.253304 -0.247261 -0.239545 -0.238715 -0.220401 -0.217553 -0.206474 -0.193000 -0.082416 -0.062046 -0.051220 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1.146019 1.168906 1.197167 1.219554 1.233038 1.277736 1.292913 1.336640 1.356625 1.456912 1.492959 1.538140 1.669346 1.705216 1.739306 1.801117 6.909435 22.304371 22.409224 22.430740 22.485808 22.506744 22.551727 22.589319 22.600406 22.634813 22.665236 22.726848 31.455354 31.490638 31.556603 41.459575 41.512620 41.545295 41.577305 29.118965 29.116811 29.118016 29.117423 22.043968 22.045720 22.045047 15.958439 15.960170 15.956893 15.959649 15.959218 15.957661 15.953281 15.957439 15.955162 15.953704 15.955506 2.217196 2.297497 2.546853 2.596130 2.108661 2.133368 2.052136 1.075190 1.360739 1.735738 1.590279 1.629284 1.747989 1.624272 1.755322 1.627923 1.494798 1.435163 1.460494 1.316898 1.648356 1.595258 1.250881 1.610889 1.464608 1.367379 1.400285 1.229621 1.467122 1.464696 1.423252 1.513589 1.414231 1.435208 1.935162 1.682066 1.360109 1.455932 1.395926 1.916887 1.615018 1.734913 2.145148 0.742721 1.415233 2.104232 2.052757 2.325455 1.881278 1.997679 2.366139 1.668927 1.557189 1.781954 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2.873144 2.973895 2.857029 2.849828 2.974715 2.930666 3.061925 2.795868 3.157216 3.591386 3.416644 3.703112 3.830258 4.678650 5.102746 4.973306 5.214856 3.189082 57.401976 57.405546 57.403815 57.397271 57.403680 57.400386 57.399098 57.392777 57.374009 57.405323 57.391121 80.070835 80.073889 80.071316 105.851010 105.847804 105.843399 105.843967 8.920399154616D+02 PT4247.800S 2017-05-18T04:00:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O O N N N 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 0.043994 -0.236761 -0.408275 -0.417622 -0.228374 -0.165699 -0.017940 -0.630165 -0.171043 -0.587436 -0.045940 -0.045318 -0.408936 -0.171351 -0.002692 0.182986 0.070050 -0.079906 -0.621185 0.232876 0.238315 0.290474 0.300774 0.288253 0.200376 0.212996 0.346333 0.292317 0.353253 0.223771 0.341128 0.320497 0.300250 0.00000 -14.03238 -13.98998 -10.01825 -10.00455 -10.00382 -9.98046 -9.97312 -9.97184 -9.96579 -9.96108 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78696 -18.78601 -18.77728 -18.72680 -14.06451 -14.03238 -13.98998 -10.01825 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0.12422 0.33136 -0.03555 -0.16657 0.10679 -0.31057 -1.05360 -0.26737 -0.68966 1.11159 0.82112 -0.02916 -2.72013 2.30945 -0.87124 -0.38559 0.53720 0.74996 -0.07482 0.28747 -0.04586 0.40810 -0.04508 0.05929 -0.11922 -0.63547 -0.11450 0.01149 -0.00821 -0.00971 0.00802 -0.00473 0.02170 -0.00466 -0.01065 0.00200 -0.08957 0.00674 -0.01170 -0.00068 0.00388 0.00499 -0.00781 -0.01028 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21367 0.77929 1.22297 1.07581 1.36027 0.42993 0.29824 0.55305 0.02115 0.01589 0.02077 1.13241 0.85930 0.94825 0.91955 1.22692 1.01288 1.16784 0.39568 0.22163 0.37528 1.13236 0.85943 0.94667 0.91870 1.10866 1.12341 1.20357 0.35824 0.33352 0.44639 1.13236 0.85949 0.94416 0.92575 1.19467 1.10631 1.13243 0.41103 0.31916 0.42395 1.13251 0.85920 0.97091 0.86288 1.18169 1.13281 1.06717 0.33835 0.32261 0.39741 1.15929 0.83088 0.83454 0.71177 0.97355 0.99346 1.09673 0.14467 0.06425 0.39941 1.15963 0.83045 0.87559 0.72498 0.93936 1.08471 0.94282 -0.03463 0.20346 0.31969 1.15908 0.83131 0.82140 0.74295 0.96061 1.01168 1.17721 0.17399 0.24416 0.50861 1.17446 0.81408 0.74120 0.57922 0.78793 0.87367 0.88141 0.06461 0.06123 0.14856 1.17429 0.81417 0.72915 0.62719 0.87825 0.91285 0.88384 0.15567 0.22009 0.16103 1.17452 0.81400 0.75644 0.54087 0.77455 0.81313 0.91922 0.01549 0.05562 0.14801 1.17447 0.81393 0.75109 0.54095 0.84065 0.87011 0.83453 0.09031 0.02734 0.09927 1.17440 0.81423 0.74217 0.63074 0.86438 0.86253 0.86148 0.14536 0.15072 0.13721 1.17439 0.81391 0.76390 0.53569 0.92448 0.91010 0.75265 0.01795 0.14114 0.18324 1.17448 0.81432 0.78956 0.22343 0.88229 0.82273 0.79667 0.11840 0.15387 0.18917 1.17419 0.81407 0.74039 0.43302 0.90153 0.88017 0.87258 -0.13440 -0.12081 0.23817 1.17445 0.81403 0.77676 0.30988 0.85213 0.91690 0.76455 -0.00491 0.12430 0.18601 1.17438 0.81405 0.75398 0.48820 0.88644 0.88224 0.84627 0.15806 -0.06514 0.14028 1.17453 0.81412 0.74254 0.78116 0.83686 0.80697 0.88992 0.23362 0.06155 0.24784 0.51568 0.27084 0.50988 0.25007 0.50804 0.20051 0.51340 0.19871 0.51124 0.20400 0.51602 0.27174 0.51304 0.26724 0.48786 0.17037 0.49841 0.16233 0.48664 0.15293 0.51156 0.26721 0.48477 0.17230 0.49279 0.17965 0.50736 0.20934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O O N N N 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 0.008956 -0.259735 -0.430953 -0.449294 -0.265545 -0.208549 -0.046068 -0.630984 -0.126360 -0.556532 -0.011841 -0.042664 -0.383236 -0.217455 0.035086 0.201082 0.085882 -0.078768 -0.589119 0.213485 0.240054 0.291454 0.287894 0.284762 0.212242 0.219713 0.341769 0.339260 0.360432 0.221235 0.342939 0.327563 0.283296 0.00000 3.19275025e-02 1.30490926e+00 -1.56361041e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0812 3.3167 -3.9743 5.1771 -101.0172 -136.9924 -121.5496 3.8388 -7.7736 -8.6577 18.8359 -17.1393 -1.6965 3.8388 -7.7736 -8.6577 34.2391 -55.1780 -0.0843 70.2860 -122.6499 -58.8883 41.1961 -46.2898 -9.2282 -4.5881 -4780.0814 -3591.3057 -364.6645 586.2058 70.2932 624.8986 -275.7667 87.6756 -183.5582 -1359.4081 -961.2458 -624.8587 -57.8065 36.9987 192.7663 0 -904.964749 6.096E-9 5.25E-5 14.0040166,-12.742679,-1.2613376,2.8540581,-5.7794456,-6.4368208 C01 [X(C11H14Br1N3O4)] 0.0319275 1.3049093 -1.5636104 @ 0.000020603 -0.000023735 0.000025670 -0.000016942 -0.000053276 -0.000100952 -0.000154381 -0.000035581 -0.000069875 0.000042849 -0.000014852 0.000017260 -0.000022026 0.000072446 -0.000023299 0.000028332 -0.000031208 -0.000036259 0.000047209 0.000002461 -0.000011054 0.000111455 -0.000034988 0.000069856 0.000100289 0.000027376 0.000110066 -0.000040616 -0.000045723 0.000079025 0.000092384 0.000208400 -0.000024156 -0.000017291 -0.000031504 -0.000037790 -0.000042669 0.000071771 0.000069401 -0.000057137 -0.000076453 0.000049348 -0.000030130 -0.000125397 0.000035813 0.000011019 0.000053948 0.000023155 -0.000126467 0.000072342 -0.000080477 0.000055465 0.000005192 0.000055126 -0.000040749 -0.000034951 -0.000035275 -0.000009821 0.000006491 -0.000041547 0.000022264 -0.000006577 -0.000008593 -0.000013454 -0.000013787 -0.000037793 0.000006401 -0.000021720 0.000042254 0.000014514 0.000013011 -0.000007743 0.000006597 -0.000058843 0.000015102 0.000029914 -0.000003447 -0.000030608 0.000009600 0.000062402 -0.000022359 -0.000012268 0.000012075 -0.000033798 0.000014106 -0.000050555 0.000014608 -0.000010235 0.000003953 0.000012339 -0.000021495 0.000018901 -0.000004399 -0.000006634 -0.000006467 -0.000011771 0.000009313 0.000038294 -0.000001274 318.03939999999983 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000052928 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14BrN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.03939999999983 0 1 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14782.inp" -scrdir="/scratch/" chk=000052928-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 000052928 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 79 16 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000077 0.044786 0.015443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.008656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.6401959478 219 507 219 70 70 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.03939999999983 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.754325 0.000000 9.526222 3.021319 0.000000 5.061148 2.818452 4.815718 0.000000 8.402101 4.146159 5.188651 6.200614 0.000000 6.321139 2.411281 4.619741 4.011958 2.336381 0.000000 6.728270 4.820299 6.792500 6.030198 2.359659 2.417204 0.000000 5.560186 6.301585 8.689851 6.689496 4.673086 4.110845 2.313539 0.000000 8.399076 2.392889 1.468119 3.805258 4.538549 3.656577 5.815591 7.571969 0.000000 8.168557 2.423051 2.517589 4.299092 3.017333 2.546285 4.438451 6.381998 1.549319 0.000000 7.275893 1.455973 3.176140 3.874236 2.718093 1.505464 3.767075 5.612389 2.451026 1.554391 0.000000 7.180858 1.485846 2.404852 2.426780 4.996769 3.404067 5.768134 7.204619 1.540966 2.423452 2.404204 0.000000 6.239719 2.511895 3.736631 1.469713 5.579921 3.719649 5.835137 6.882734 2.552609 3.209263 3.287921 1.537970 0.000000 4.954195 2.717983 5.391607 3.310803 3.594814 1.369016 2.808924 3.686186 4.303120 3.534123 2.512603 3.608449 3.468029 0.000000 7.159449 3.747042 5.467874 5.417882 1.267465 1.459839 1.382567 3.603219 4.590687 3.168903 2.513910 4.689496 5.019826 2.477659 0.000000 4.323824 4.107886 6.749741 4.258258 4.133972 2.408227 2.477154 2.463400 5.605644 4.722510 3.800006 4.950690 4.580699 1.395556 2.870894 0.000000 5.463000 4.954333 7.318216 5.576701 3.568159 2.734764 1.351035 1.377257 6.222847 5.044969 4.237917 5.872140 5.665523 2.413983 2.379801 1.459988 0.000000 2.917920 5.010285 7.767423 4.362114 5.604060 3.766233 3.817435 2.948044 6.579890 5.920363 5.023205 5.700023 5.034930 2.511252 4.341211 1.471981 2.568610 0.000000 1.955625 5.008530 7.872424 3.895355 6.495454 4.397076 4.960603 4.232076 6.769242 6.384946 5.396028 5.633926 4.917942 3.038458 5.266223 2.508604 3.796457 1.359595 0.000000 8.728627 3.350422 2.125358 4.087580 5.189580 4.385425 6.375890 8.039662 1.110427 2.212713 3.389976 2.215492 2.655514 4.923594 5.237962 6.125880 6.742397 7.009238 7.223621 0.000000 7.838502 3.061379 3.429579 4.313029 3.037561 2.555505 4.081915 5.883091 2.197747 1.104105 2.194423 2.929061 3.183331 3.378004 3.012920 4.365786 4.619275 5.519626 6.125796 2.411051 0.000000 9.154369 3.270360 2.678432 5.384821 2.799876 3.176461 4.705257 6.844757 2.228586 1.100923 2.203244 3.369760 4.280583 4.364293 3.383354 5.468862 5.549941 6.769292 7.324402 2.794995 1.776233 0.000000 7.983590 2.091222 3.396556 4.794079 2.572078 2.104022 3.981964 5.965459 3.116710 2.221912 1.101450 3.203876 4.296850 3.226054 2.688027 4.401567 4.637029 5.686946 6.063791 4.139774 3.023530 2.386581 0.000000 7.620178 2.073534 2.455120 2.730411 5.913852 4.338396 6.743202 8.136330 2.199711 3.349528 3.243727 1.101175 2.182859 4.471878 5.650347 5.814408 6.812114 6.451100 6.190967 2.794416 3.974857 4.157491 3.827931 0.000000 6.106358 2.865788 4.132196 2.129943 5.011003 3.275005 5.115422 6.142224 2.729698 2.916247 3.163236 2.197156 1.111674 3.053151 4.404493 4.016308 4.964127 4.562653 4.721724 2.703587 2.528984 3.982737 4.256806 3.107997 0.000000 6.907623 3.444022 3.916418 2.138059 6.475334 4.767845 6.837639 7.867746 2.868025 3.852977 4.222540 2.157926 1.110403 4.556098 6.006739 5.611201 6.683016 5.968546 5.789651 2.595397 3.796215 4.842309 5.197573 2.458570 1.804571 0.000000 10.283744 3.751414 0.990390 5.684220 5.090617 4.973065 6.941261 8.977322 2.024546 2.661740 3.559626 3.269396 4.521132 5.915527 5.585796 7.225455 7.623099 8.346239 8.575074 2.474513 3.543176 2.419077 3.630229 3.437890 4.747373 4.684906 0.000000 4.639062 2.257633 5.079601 2.291327 4.432122 2.096820 3.902796 4.633430 4.018419 3.655265 2.661283 2.987358 2.726097 1.096399 3.441271 2.191817 3.443688 2.792530 2.828535 4.627265 3.626077 4.623704 3.469743 3.714757 2.606877 3.813242 5.754612 0.000000 4.646719 3.778662 5.641785 0.990033 6.883914 4.691379 6.488494 6.878866 4.556159 5.043091 4.728996 3.293374 2.028038 3.832981 6.027502 4.534405 5.891133 4.363139 3.812577 4.653522 4.888386 6.142067 5.695265 3.582879 2.456010 2.367370 6.489348 2.883290 0.000000 3.003313 6.012057 8.660230 5.239122 6.161497 4.571474 4.140479 2.716693 7.406271 6.678075 5.910325 6.621988 5.841984 3.427588 4.909896 2.202241 2.817555 1.099651 2.114244 7.741055 6.142368 7.487986 6.585630 7.419816 5.247761 6.704556 9.192768 3.807249 5.103692 0.000000 6.546058 6.957401 9.171640 7.574264 4.709225 4.644902 2.451918 1.019133 8.100833 6.796374 6.106499 7.884793 7.654375 4.465081 3.833666 3.369582 2.052365 3.966339 5.246953 8.565886 6.289849 7.116372 6.350438 8.844564 6.869463 8.632520 9.363013 5.478384 7.800888 3.687806 0.000000 4.882916 6.748957 9.304751 6.798941 5.596304 4.746151 3.252907 1.015958 8.156184 7.080207 6.243263 7.629872 7.179107 4.060005 4.461736 2.695879 2.103684 2.640115 3.825969 8.609081 6.580386 7.637467 6.647478 8.509903 6.491099 8.146641 9.670904 4.859917 6.883183 2.167868 1.761731 0.000000 2.572095 4.346687 7.265383 3.315189 6.428664 4.203627 5.220480 4.895087 6.291832 6.058068 4.960660 5.025597 4.477429 2.908412 5.274265 2.855137 4.232099 2.185845 1.092576 6.838749 5.977418 7.013317 5.573727 5.444892 4.511531 5.369201 8.028379 2.403747 3.404342 3.127377 5.884004 4.622297 0.000000 C11H14BrN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.03939999999983 AuxInfo=1/0/N:18,19,10,14,13,16,9,12,11,17,15,1,8,7,6,4,3,5,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.2,18.1/rA:33BrOOOO1NN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s2s6s10;s2s9;s4s12;s6;s5s6s7;s14;s7s8s16;s16;s1s18;s9;s10;s10;s11;s12;s13;s13;s3;s14;s4;s18;s8;s8;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3977796 0.1580222 0.1167383 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= 10011 NPrTT= 50829 LenC2= 9117 LenP2D= 29711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.37D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -904.600431825338 -903.978836073539 0.621595751799 -904.476882545954 -0.498046472415 -902.862940671285 1.613941874669 -904.909026939988 -2.046086268703 -904.943371059355 -0.034344119367 -904.960766360993 -0.017395301638 -904.964361396823 -0.003595035830 -904.964752428250 -0.000391031427 -904.964796730235 -0.000044301985 -904.964803439863 -0.000006709628 -904.964804212671 -0.000000772808 -904.964804257293 -0.000000044623 -904.964804263884 -0.000000006590 -904.964804264560 -0.000000000677 -904.964804264708 -0.000000000147 -904.964804264714 -0.000000000007 -904.964804265 17 8.920396867415e+02 -5.029803732226e+03 1.773159045272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665472. IVT= 165487 IEndB= 165487 NGot= 939524096 MDV= 649182515 LenX= 649182515 LenY= 649134113 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523543 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295510002. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 6.54D+02 1.72D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.62D+02 3.37D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D+00 2.27D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.35D-03 3.70D-03. 85 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.85D-07 7.95D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.52D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.72D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.463 24.602 184.944 -8.706 7.693 95.017 501.264 71.055 329.060 -23.529 32.263 166.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2731.700S 2017-05-18T04:12:20.000+02:00 -18.78696 -18.78602 -18.77731 -18.72681 -14.06452 -14.03238 -13.99000 -10.01826 -10.00455 -10.00383 -9.98046 -9.97311 -9.97184 -9.96580 -9.96107 -9.93954 -9.93690 -9.92367 -0.98264 -0.95787 -0.95064 -0.94173 -0.89685 -0.87347 -0.81076 -0.78138 -0.74762 -0.73630 -0.71285 -0.67374 -0.63949 -0.61368 -0.59914 -0.56973 -0.54581 -0.53920 -0.51855 -0.49521 -0.49121 -0.48328 -0.47110 -0.46409 -0.45782 -0.43472 -0.43034 -0.41617 -0.40672 -0.40453 -0.39217 -0.38238 -0.37671 -0.35612 -0.35120 -0.34486 -0.34148 -0.33468 -0.32102 -0.31283 -0.30075 -0.29944 -0.28711 -0.26207 -0.25331 -0.24726 -0.23956 -0.23873 -0.22041 -0.21756 -0.20648 -0.19300 -0.08242 -0.06204 -0.05122 -0.00867 -0.00263 0.02443 0.02744 0.04090 0.04677 0.05017 0.06531 0.06984 0.07687 0.08556 0.09068 0.09248 0.10102 0.10486 0.11023 0.12053 0.12532 0.12611 0.14079 0.14716 0.15171 0.16290 0.18227 0.18364 0.19233 0.19650 0.20466 0.20975 0.22349 0.22590 0.23432 0.24257 0.24859 0.25311 0.27027 0.27284 0.28671 0.29102 0.29659 0.30375 0.30803 0.31429 0.32014 0.34039 0.34932 0.35559 0.36147 0.36360 0.36748 0.37221 0.37548 0.38491 0.39740 0.39937 0.41556 0.41643 0.42344 0.43519 0.44268 0.44910 0.45264 0.45816 0.46677 0.47478 0.48498 0.49412 0.50357 0.51715 0.52240 0.53120 0.54143 0.56010 0.57153 0.60945 0.62827 0.63233 0.65941 0.66180 0.67347 0.69014 0.71959 0.73343 0.76062 0.77209 0.79011 0.79741 0.80901 0.82394 0.83416 0.84909 0.86933 0.87482 0.88445 0.90910 0.91946 0.93383 0.95033 0.95407 0.96795 0.98380 1.00579 1.01735 1.02323 1.04058 1.05172 1.07870 1.08482 1.09885 1.11122 1.14099 1.14600 1.16887 1.19715 1.21953 1.23301 1.27773 1.29289 1.33662 1.35662 1.45690 1.49296 1.53814 1.66934 1.70520 1.73928 1.80112 6.90946 22.30437 22.40922 22.43074 22.48581 22.50675 22.55173 22.58931 22.60041 22.63481 22.66524 22.72684 31.45536 31.49062 31.55659 41.45958 41.51260 41.54528 41.57729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O O N N N 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 0.008932 -0.259647 -0.430813 -0.449337 -0.265545 -0.208345 -0.046017 -0.631030 -0.126837 -0.556197 -0.012380 -0.042254 -0.383150 -0.217774 0.035031 0.201092 0.085880 -0.078766 -0.589014 0.213521 0.240044 0.291420 0.287984 0.284733 0.212217 0.219673 0.341773 0.339359 0.360432 0.221263 0.342930 0.327570 0.283252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O N N N C C C C C C C C C C C 0.008932 -0.259647 -0.089040 -0.088905 -0.265545 -0.208345 -0.046017 0.039470 0.086684 -0.024733 0.275604 0.242479 0.048741 0.121584 0.035031 0.201092 0.085880 0.142497 -0.305762 0.00000 -5.34616294e-01 -9.83644293e-01 1.70169535e+00 2.65462597e+02 2.46022010e+01 1.84943781e+02 -8.70587441e+00 7.69318124e+00 9.50169792e+01 -2.1289 -0.0003 0.0002 0.0005 2.6922 4.3036 24.9675 36.6425 52.1066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9129 36.6201 52.1014 59.6665 89.5130 103.1409 108.8807 133.1031 144.0744 164.6809 187.4366 205.1374 210.3597 260.6358 275.3223 290.8915 308.0766 324.8389 330.7862 354.2878 391.3099 400.9712 434.8786 448.3864 462.1861 504.2596 522.2280 554.4204 593.5453 602.3227 658.3363 692.4553 711.1315 727.7273 742.5854 746.5383 761.7626 783.4713 805.4357 857.4632 868.8011 915.6961 934.3963 944.3740 963.2941 981.8415 985.6319 1011.3252 1034.7430 1037.5873 1045.5159 1068.1386 1086.1030 1155.8353 1163.5361 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