Gaussian 09 GINC-KIMIK2027 CBGUSER 000266941 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.04209999999983 0 1 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9327.inp" -scrdir="/scratch/" chk=000266941.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266941 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 79 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 17 11 14 13 28 15 30 19 11 16 17 16 20 29 17 18 19 20 20 31 32 12 21 13 22 23 14 24 15 25 26 27 18 19 1.8115 1.4326 1.4645 1.4288 0.98 1.428 0.983 1.2012 1.4891 1.4051 1.4265 1.392 1.4413 1.0239 1.3256 1.3978 1.4467 1.3133 1.4108 1.0214 1.0121 1.5384 1.1185 1.541 1.1034 1.1126 1.5467 1.1088 1.5306 1.1173 1.1128 1.1038 1.4235 1.4767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 13 15 11 11 16 16 16 20 17 19 20 20 31 2 2 2 6 6 12 11 11 11 13 13 22 3 3 3 12 12 14 2 2 2 13 13 15 4 4 4 14 14 26 6 6 7 1 1 6 8 8 16 5 5 9 7 7 9 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 30 16 17 17 20 29 29 18 20 31 32 32 6 12 21 12 21 21 13 22 23 22 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 7 18 18 6 8 8 16 19 19 9 18 18 9 10 10 110.6709 111.3398 110.7256 128.7924 127.3221 103.8442 114.5565 120.9371 124.38 105.3071 124.7084 114.2774 117.682 112.664 107.1792 107.4461 105.0935 112.7827 108.6082 115.1541 105.7563 111.1517 112.1531 112.6075 109.7403 105.5529 112.2513 103.8707 108.8301 104.9969 112.5483 114.0475 105.0022 104.8386 107.6153 116.8374 110.1926 111.6068 109.5825 103.0937 110.2164 111.0331 112.6399 109.8604 129.8189 107.1117 123.0385 119.7154 126.2005 114.0084 109.7246 129.1767 121.0981 119.6811 127.9965 112.3193 124.1582 114.4203 121.3332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 14 11 11 11 28 28 28 30 30 30 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 29 29 16 16 29 29 18 18 17 17 20 20 19 19 31 31 32 32 2 2 2 6 6 6 21 21 21 11 11 11 22 22 22 23 23 23 3 3 3 12 12 12 24 24 24 2 2 2 13 13 13 25 25 25 6 6 7 7 8 8 16 16 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 7 7 7 7 8 8 8 8 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 14 14 14 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 12 21 13 15 25 12 14 24 14 26 27 2 12 21 2 12 21 7 18 7 18 1 8 1 8 6 18 6 18 9 10 9 10 1 6 16 19 5 18 7 10 7 9 7 9 13 22 23 13 22 23 13 22 23 3 14 24 3 14 24 3 14 24 2 15 25 2 15 25 2 15 25 4 26 27 4 26 27 4 26 27 8 19 8 19 5 9 5 9 104.307 -17.1609 -140.2694 25.3365 149.0137 -92.0525 62.6075 175.5006 -62.6508 73.7256 -167.9897 -50.7735 -0.8469 117.2011 -113.9059 -178.1225 -60.0745 68.8185 4.793 -177.2156 -177.4381 0.5533 -5.4549 177.5149 176.7318 -0.2984 -179.1346 3.1554 -3.0468 179.2432 -3.7695 172.843 -179.7033 -3.0909 -176.8978 -0.0943 0.4562 -179.8185 178.5766 -2.0125 3.4134 -172.9751 175.393 -7.8887 39.8344 -143.4473 1.7238 -120.7859 121.3137 -116.1675 121.3228 3.4224 118.4111 -4.0986 -121.999 125.2062 13.0114 -111.6001 -113.2181 134.587 9.9755 4.0405 -108.1543 127.2342 -140.9094 103.4497 -25.2905 -22.8785 -138.5194 92.7403 100.7806 -14.8602 -143.6005 100.7313 -12.4978 -136.1911 -143.5372 103.2337 -20.4596 -15.4783 -128.7074 107.5993 -0.6499 179.5988 177.5099 -2.2414 1.0379 -178.3127 -179.2641 1.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10296 NPrTT= 52767 LenC2= 9320 LenP2D= 30459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.49D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00283 0.00504 0.00878 0.00992 0.01134 0.01240 0.01255 0.01394 0.01500 0.01546 0.01625 0.01650 0.01823 0.02042 0.02442 0.02757 0.03266 0.03522 0.04082 0.04515 0.04628 0.05000 0.05277 0.05542 0.05794 0.05946 0.06149 0.06854 0.06907 0.07407 0.08600 0.08851 0.09243 0.11231 0.11798 0.13776 0.15057 0.15564 0.15946 0.16033 0.16064 0.16645 0.18765 0.19931 0.20579 0.21199 0.23382 0.24160 0.24539 0.24932 0.24990 0.25109 0.25374 0.25735 0.26119 0.27081 0.28071 0.28500 0.31392 0.31727 0.31943 0.32296 0.32589 0.32870 0.33181 0.33259 0.33461 0.33973 0.34975 0.36167 0.37477 0.38059 0.39310 0.39580 0.40442 0.41843 0.42430 0.43946 0.44253 0.45101 0.45801 0.45937 0.46618 0.50880 0.51511 0.58004 0.60305 0.67885 0.93349 RFO step: Lambda=-2.64358507D-07. 1 2 3 0.00099749 0.00000163 0.00000000 0.00000153 0.00000052 0.00000052 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.64764 2.77079 2.81607 2.75787 1.86936 2.80153 1.87232 2.38011 2.82208 2.64785 2.68454 2.61417 2.66217 1.94007 2.50041 2.66808 2.71679 2.50445 2.61537 1.92153 1.92430 2.95202 2.08252 2.95619 2.08061 2.08441 2.90330 2.09678 2.87514 2.10180 2.08179 2.09111 2.65606 2.79843 1.85475 1.92374 1.90237 2.22492 2.23766 1.81904 2.01739 2.11617 2.14959 1.83494 2.13973 2.03342 2.13628 2.10660 1.87440 1.84365 1.86698 1.98915 1.89851 1.98336 1.82480 1.94206 1.93101 1.97116 1.89480 1.89902 1.99788 1.87472 1.94348 1.77667 1.93290 1.93002 1.78056 1.86680 1.91985 2.09902 1.87661 1.91307 1.91123 1.83939 1.94358 1.93099 1.92107 1.91632 2.26392 1.87547 2.14371 2.11092 2.18684 1.98382 1.91109 2.27043 2.10164 2.11928 2.18104 1.98286 2.18085 2.00183 2.10047 1.65576 -0.47333 -2.59181 0.76349 2.98236 -1.22435 1.24934 -3.07528 -0.95973 1.45686 -2.74881 -0.67185 0.09758 2.13327 -1.91722 -3.11357 -1.07788 1.15481 -0.04364 3.11191 -3.12886 0.02668 -0.02227 -3.10605 3.06239 -0.02139 -3.10513 0.02062 0.04668 -3.11075 -0.00923 3.12252 3.12192 -0.02951 -3.07419 0.00666 0.01106 -3.12410 -3.13478 0.00934 -0.00592 -3.13715 3.09730 -0.05364 0.08090 -3.07003 0.00394 -2.12922 2.04066 -2.04953 2.10050 -0.01281 2.04522 -0.08794 -2.20124 2.45856 0.44224 -1.61010 -1.71064 2.55623 0.50389 0.39696 -1.61936 2.61148 -2.83078 1.39284 -0.81117 -0.72599 -2.78555 1.29363 1.32842 -0.73113 -2.93515 1.23406 -0.78593 -2.90698 -3.03382 1.22937 -0.89168 -0.84680 -2.86679 1.29535 -0.02443 3.11146 3.12994 -0.01735 -0.00259 3.13637 -3.13715 0.00181 -0.00004 -0.00009 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00011 0.00000 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00008 0.00002 0.00002 0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00006 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00001 -0.00009 0.00004 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00013 0.00007 -0.00002 -0.00003 -0.00001 -0.00006 -0.00003 0.00012 -0.00004 -0.00002 -0.00006 0.00001 -0.00011 0.00006 -0.00005 0.00006 -0.00006 0.00002 -0.00005 0.00003 0.00000 0.00007 -0.00001 -0.00007 -0.00002 0.00001 -0.00007 0.00004 0.00017 -0.00002 -0.00004 0.00000 0.00000 -0.00009 -0.00001 -0.00010 -0.00007 0.00002 0.00001 -0.00003 -0.00005 -0.00001 0.00006 -0.00004 -0.00006 -0.00011 0.00005 -0.00003 -0.00003 -0.00002 0.00004 0.00014 -0.00012 -0.00002 -0.00008 -0.00014 0.00010 -0.00010 0.00016 0.00007 0.00002 -0.00009 -0.00001 0.00002 -0.00001 0.00007 -0.00008 0.00012 0.00006 -0.00002 0.00003 -0.00010 0.00009 -0.00009 -0.00008 0.00005 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00005 -0.00006 0.00007 -0.00003 0.00004 -0.00001 -0.00005 0.00001 0.00004 0.00008 0.00002 -0.00010 0.00024 0.00011 0.00011 0.00008 0.00007 0.00005 -0.00066 -0.00068 -0.00065 0.00150 0.00156 0.00144 -0.00061 -0.00057 -0.00059 -0.00050 -0.00046 -0.00048 -0.00009 -0.00004 -0.00018 -0.00013 -0.00019 0.00048 -0.00010 0.00057 -0.00022 -0.00027 -0.00002 -0.00007 0.00025 0.00026 0.00004 0.00006 -0.00005 -0.00075 0.00063 0.00032 -0.00046 -0.00029 0.00005 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-0.00028 -0.00036 -0.00104 -0.00111 0.00037 0.00002 0.00115 0.00080 -0.00051 -0.00149 0.00185 0.00031 -0.00107 -0.00059 0.00013 0.00050 0.00014 -0.00019 0.00292 0.00259 -0.00001 0.00007 0.00034 -0.00007 0.00001 0.00028 -0.00002 0.00005 0.00033 -0.00030 -0.00004 -0.00031 -0.00048 -0.00022 -0.00050 -0.00059 -0.00033 -0.00061 0.00005 0.00013 0.00011 0.00007 0.00015 0.00013 0.00016 0.00024 0.00021 -0.00092 -0.00106 -0.00105 -0.00081 -0.00095 -0.00094 -0.00088 -0.00102 -0.00101 -0.00154 -0.00018 -0.00148 -0.00012 0.00276 0.00226 0.00108 0.00058 3.64737 2.77059 2.81608 2.75794 1.86933 2.80152 1.87222 2.38004 2.82203 2.64787 2.68460 2.61421 2.66216 1.94010 2.50044 2.66804 2.71667 2.50451 2.61541 1.92152 1.92430 2.95206 2.08253 2.95619 2.08070 2.08438 2.90329 2.09670 2.87504 2.10179 2.08180 2.09110 2.65600 2.79856 1.85478 1.92380 1.90259 2.22496 2.23760 1.81907 2.01735 2.11671 2.14909 1.83494 2.13971 2.03334 2.13618 2.10646 1.87440 1.84361 1.86703 1.98930 1.89846 1.98324 1.82489 1.94187 1.93114 1.97114 1.89500 1.89883 1.99803 1.87450 1.94336 1.77656 1.93293 1.93031 1.78064 1.86654 1.91995 2.09937 1.87638 1.91305 1.91079 1.83968 1.94372 1.93106 1.92103 1.91629 2.26400 1.87543 2.14367 2.11088 2.18688 1.98377 1.91114 2.27032 2.10172 2.11940 2.18096 1.98282 2.18093 2.00190 2.10031 1.65596 -0.47330 -2.59165 0.76349 2.98268 -1.22416 1.24664 -3.07818 -0.96249 1.46137 -2.74427 -0.66709 0.09699 2.13272 -1.91785 -3.11425 -1.07852 1.15410 -0.04316 3.11246 -3.12831 0.02731 -0.02256 -3.10542 3.06204 -0.02082 -3.10541 0.02026 0.04564 -3.11187 -0.00886 3.12254 3.12307 -0.02871 -3.07470 0.00517 0.01291 -3.12379 -3.13585 0.00875 -0.00579 -3.13665 3.09744 -0.05383 0.08383 -3.06744 0.00393 -2.12915 2.04101 -2.04960 2.10051 -0.01252 2.04519 -0.08788 -2.20091 2.45826 0.44220 -1.61042 -1.71112 2.55601 0.50339 0.39636 -1.61970 2.61087 -2.83074 1.39297 -0.81106 -0.72592 -2.78540 1.29375 1.32858 -0.73090 -2.93493 1.23314 -0.78699 -2.90803 -3.03463 1.22842 -0.89262 -0.84767 -2.86781 1.29434 -0.02597 3.11128 3.12846 -0.01748 0.00017 3.13863 -3.13607 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000024 0.004719 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.480801e-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 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 17 11 14 13 28 15 30 19 11 16 17 16 20 29 17 18 19 20 20 31 32 12 21 13 22 23 14 24 15 25 26 27 18 19 1.9302 1.4662 1.4902 1.4594 0.9892 1.4825 0.9908 1.2595 1.4934 1.4012 1.4206 1.3834 1.4088 1.0266 1.3232 1.4119 1.4377 1.3253 1.384 1.0168 1.0183 1.5621 1.102 1.5643 1.101 1.103 1.5364 1.1096 1.5215 1.1122 1.1016 1.1066 1.4055 1.4809 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 13 15 11 11 16 16 16 20 17 19 20 20 31 2 2 2 6 6 12 11 11 11 13 13 22 3 3 3 12 12 14 2 2 2 13 13 15 4 4 4 14 14 26 6 6 7 1 1 6 8 8 16 5 5 9 7 7 9 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 30 16 17 17 20 29 29 18 20 31 32 32 6 12 21 12 21 21 13 22 23 22 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 7 18 18 6 8 8 16 19 19 9 18 18 9 10 10 106.2693 110.2219 108.9978 127.4788 128.2085 104.2236 115.5877 121.2474 123.1622 105.1342 122.5974 116.5063 122.3997 120.6991 107.3949 105.6331 106.97 113.9697 108.7767 113.6381 104.5532 111.2718 110.6388 112.939 108.5639 108.8056 114.4703 107.4133 111.353 101.7959 110.747 110.5821 102.0188 106.9596 109.9991 120.2651 107.5219 109.6111 109.5052 105.389 111.3588 110.6376 110.0691 109.7969 129.7129 107.4567 122.8255 120.9468 125.2967 113.6643 109.4975 130.0862 120.4154 121.4257 124.9644 113.6098 124.9535 114.6963 120.3478 -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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 14 11 11 11 28 28 28 30 30 30 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 29 29 16 16 29 29 18 18 17 17 20 20 19 19 31 31 32 32 2 2 2 6 6 6 21 21 21 11 11 11 22 22 22 23 23 23 3 3 3 12 12 12 24 24 24 2 2 2 13 13 13 25 25 25 6 6 7 7 8 8 16 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 7 7 7 7 8 8 8 8 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 14 14 14 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 12 21 13 15 25 12 14 24 14 26 27 2 12 21 2 12 21 7 18 7 18 1 8 1 8 6 18 6 18 9 10 9 10 1 6 16 19 5 18 7 10 7 9 7 9 13 22 23 13 22 23 13 22 23 3 14 24 3 14 24 3 14 24 2 15 25 2 15 25 2 15 25 4 26 27 4 26 27 4 26 27 8 19 8 19 5 9 5 94.868 -27.12 -148.4997 43.7448 170.8767 -70.1499 71.5819 -176.2005 -54.9885 83.4717 -157.4952 -38.4943 5.591 122.2273 -109.8486 -178.3945 -61.7582 66.1658 -2.5004 178.2991 -179.2706 1.5289 -1.2758 -177.9638 175.4622 -1.2258 -177.9108 1.1816 2.6746 -178.233 -0.5291 178.9072 178.8731 -1.6907 -176.1378 0.3816 0.6339 -178.9978 -179.6098 0.5349 -0.339 -179.7454 177.4623 -3.0731 4.6355 -175.9 0.2256 -121.9951 116.9215 -117.4296 120.3498 -0.7337 117.1823 -5.0384 -126.1219 140.8649 25.3382 -92.2521 -98.0122 146.4611 28.8708 22.744 -92.7827 149.6269 -162.1919 79.8041 -46.4765 -41.596 -159.6 74.1194 76.1131 -41.8909 -168.1716 70.7065 -45.0305 -166.5575 -173.8253 70.4377 -51.0893 -48.5179 -164.2549 74.218 -1.3995 178.2738 179.3324 -0.9943 -0.1483 179.701 -179.7457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.04209999999983 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658644 0.000000 5.455934 3.480918 0.000000 7.694267 3.195053 4.135195 0.000000 5.902730 6.455011 7.673061 8.101115 0.000000 2.806813 2.351569 4.177320 5.209033 4.685224 0.000000 5.278690 2.746623 4.930884 4.121001 4.145044 2.533207 0.000000 2.806285 4.622105 5.801092 7.188352 3.102248 2.308846 3.633907 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.21179 0.79942 1.35194 0.97967 1.36993 0.45789 0.15799 0.52273 0.02351 0.01847 0.01475 1.13234 0.85937 0.93992 0.92049 1.20889 1.04952 1.17909 0.40029 0.24989 0.37714 1.13229 0.85951 0.94324 0.90450 1.33378 1.15372 0.97549 0.50759 0.40473 0.22138 1.13229 0.85955 0.94395 0.89018 1.30938 1.03784 1.11560 0.51397 0.29250 0.33334 1.13244 0.85921 0.97502 0.83244 1.07882 1.31587 1.01700 0.21857 0.41347 0.31890 1.15923 0.83091 0.82814 0.71438 0.99000 0.96091 1.12453 0.13980 0.07845 0.36188 1.15909 0.83119 0.82118 0.74189 1.02431 0.95678 1.14724 0.22857 0.11547 0.41543 1.15981 0.83023 0.88984 0.77740 1.02984 0.96735 0.91359 0.11354 -0.00030 0.25325 1.15967 0.83044 0.87889 0.70821 0.99366 1.04664 0.91904 0.08791 0.18468 0.24467 1.15920 0.83118 0.83229 0.75743 1.08191 0.94278 1.09378 0.32156 0.19916 0.37211 1.17450 0.81402 0.75467 0.56311 0.78289 0.79034 0.94439 0.03169 0.05640 0.16030 1.17425 0.81414 0.72683 0.64018 0.87368 0.91184 0.90450 0.08632 0.17704 0.18493 1.17441 0.81405 0.74455 0.57974 0.94545 0.87780 0.73836 0.22337 0.07843 0.02126 1.17449 0.81386 0.75459 0.55246 0.82055 0.90030 0.82590 0.05415 0.06462 0.04308 1.17437 0.81419 0.74743 0.62949 0.92302 0.72680 0.95856 0.16219 0.05542 0.21370 1.17428 0.81411 0.76223 0.21582 0.89586 0.81069 0.87428 0.03133 -0.09158 0.16713 1.17424 0.81428 0.75911 0.49180 0.87048 0.81941 0.91016 0.23585 -0.09915 0.25534 1.17425 0.81404 0.75233 0.44610 0.89480 0.84734 0.88187 0.06523 0.04496 0.22631 1.17444 0.81399 0.78999 0.23268 0.88051 0.86716 0.78439 0.11103 0.18375 0.14582 1.17447 0.81439 0.78213 0.21276 0.85747 0.83032 0.82470 0.15704 0.03998 0.18397 0.51042 0.20399 0.51124 0.23150 0.50175 0.22872 0.51740 0.22280 0.50626 0.21258 0.50704 0.24169 0.51675 0.27558 0.49016 0.15497 0.47725 0.14769 0.48990 0.15956 0.48845 0.17583 0.50114 0.20020 -13.0523 -0.5432 2.8815 13.3776 -143.9508 -112.8757 -126.1648 11.8727 20.0590 4.1906 -16.2870 14.7881 1.4990 11.8727 20.0590 4.1906 -206.7635 108.6249 72.9176 -7.2030 -7.3861 52.3328 -10.3393 15.4346 36.2485 7.3277 -4546.1445 -2943.0593 -543.3451 -47.6562 456.1109 147.1514 -157.8586 202.8009 -164.8895 -1242.3638 -825.6822 -632.1365 -48.2603 177.7695 47.1214 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 0 334.04209999999983 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813150 0.000000 5.708431 3.625232 0.000000 7.437455 2.945569 4.435261 0.000000 6.003774 6.464418 8.220415 7.130565 0.000000 2.926458 2.385216 4.472922 4.672034 4.694569 0.000000 5.389848 2.700135 5.299342 3.193446 4.166263 2.520706 0.000000 2.903116 4.637371 6.212737 6.459638 3.112187 2.297336 3.621622 0.000000 6.474860 5.098231 7.227682 5.092230 2.354024 4.154618 2.424933 3.813690 0.000000 7.681133 4.625022 6.938704 3.490508 4.704605 4.863198 2.351435 5.525464 2.350598 0.000000 3.371680 1.466239 3.705012 4.300559 6.147732 1.493379 3.196405 3.735751 5.311757 5.462300 0.000000 3.477940 2.413420 2.543303 4.815221 7.060737 2.562409 4.345128 4.481101 6.373429 6.528149 1.562141 0.000000 5.021411 2.352572 1.459404 3.897334 7.776608 3.552722 4.509980 5.607072 6.690853 6.347966 2.472972 1.564347 0.000000 5.423003 1.490202 2.415007 2.453341 6.906176 3.138947 3.239237 5.228460 5.485506 4.867221 2.365337 2.406288 1.536360 0.000000 6.905901 2.420382 3.244268 1.482505 7.776270 4.461351 3.818187 6.513752 6.001456 4.771541 3.693488 3.837166 2.651687 1.521456 0.000000 4.083137 2.801715 5.132585 4.240108 3.678226 1.401182 1.383360 2.300782 2.770229 3.599219 2.596137 3.721649 4.339040 3.454139 4.483748 0.000000 1.930247 3.771541 5.296441 6.028409 4.341457 1.420596 3.591352 1.323158 4.553442 5.812097 2.621576 3.288727 4.564579 4.419285 5.814367 2.227008 0.000000 4.062485 4.178151 6.124296 5.482135 2.432493 2.262829 2.448915 1.411886 2.442375 4.138168 3.720196 4.689368 5.494342 4.743684 5.810699 1.405526 2.172474 0.000000 5.468540 5.251820 7.193837 5.912317 1.259499 3.669269 2.907469 2.622805 1.437666 3.690728 5.059109 6.046473 6.668421 5.716336 6.550034 2.505185 3.627389 1.480868 0.000000 6.420385 4.075659 6.424606 3.828247 3.562086 3.721369 1.408758 4.148470 1.325300 1.383992 4.583760 5.686005 5.795375 4.457183 4.801198 2.362550 4.516862 2.755272 2.424095 0.000000 3.353495 2.075459 4.570376 5.010158 6.639472 2.122286 3.835761 4.125245 5.896034 6.054292 1.102022 2.243936 3.233350 3.254585 4.403943 3.225916 2.971308 4.245489 5.595787 5.193369 0.000000 3.420184 3.183648 3.149203 5.733090 7.874292 3.305395 5.296930 5.081653 7.324281 7.519199 2.213700 1.101011 2.236514 3.340150 4.646447 4.598215 3.793234 5.489582 6.909693 6.662366 2.405165 0.000000 3.139880 3.143725 2.578068 5.250057 6.623733 2.579169 4.474793 4.034700 6.198437 6.647275 2.207178 1.103023 2.182319 2.911843 4.401901 3.673109 2.954621 4.384561 5.720105 5.692140 3.006463 1.792166 0.000000 5.633795 2.734896 2.130782 4.236257 8.712995 4.319643 5.229713 6.482425 7.532655 6.987480 3.001395 2.215420 1.109570 2.188635 2.833218 5.154097 5.363275 6.381116 7.572519 6.547460 3.456692 2.440818 3.061305 0.000000 5.302880 2.142767 2.521218 2.611862 6.145247 2.940877 2.856512 4.697933 4.811610 4.441019 2.697968 2.716896 2.150900 1.112224 2.165131 3.011416 4.089108 4.139383 5.005993 3.918591 3.747504 3.789478 2.797699 3.077980 0.000000 7.223127 2.552220 3.863644 2.068387 8.440433 4.875196 4.338330 7.055622 6.630268 5.281775 3.887847 4.142901 3.018566 2.170237 1.101636 5.007674 6.262364 6.395397 7.189871 5.376619 4.348942 4.763542 4.914963 2.809315 3.074406 0.000000 7.538261 3.383812 2.982376 2.148783 8.477368 5.264420 4.709805 7.240656 6.743644 5.504766 4.494578 4.297716 2.875215 2.166743 1.106567 5.326441 6.539836 6.582522 7.290314 5.595925 5.266540 5.068635 4.746183 3.012938 2.599787 1.806608 0.000000 5.843529 4.353381 0.989223 5.375270 8.946099 5.075139 6.181858 6.742327 8.101158 7.905010 4.231926 2.837774 2.026440 3.292238 4.106361 5.892599 5.747691 6.822527 7.965047 7.342415 4.974959 3.122226 2.832055 2.385873 3.470795 4.589640 3.787533 0.000000 5.736776 2.052576 4.896293 2.350921 5.192509 2.818668 1.026642 4.406680 3.352028 2.579655 2.983247 4.101117 4.001364 2.607321 2.948364 2.107393 4.113988 3.377642 3.933923 2.149620 3.596995 5.029918 4.444278 4.576418 2.518764 3.362158 3.924611 5.795729 0.000000 7.710019 3.581530 4.458147 0.990786 6.960086 4.966600 3.382936 6.535755 4.943697 3.404847 4.788334 5.159747 4.217936 2.824720 2.033665 4.414239 6.228310 5.513519 5.803203 3.786807 5.625268 6.152620 5.407165 4.713832 2.618206 2.871113 2.303031 5.427023 2.772461 0.000000 8.470643 5.638573 7.849995 4.363257 4.765784 5.734350 3.268109 6.118446 2.518871 1.016829 6.433159 7.495987 7.327359 5.849936 5.706009 4.404782 6.565878 4.706917 3.955081 2.050733 7.013378 8.495871 7.555859 7.986498 5.363454 6.225290 6.373680 8.821305 3.590074 4.170870 0.000000 7.926965 4.281331 6.661569 2.759532 5.620784 5.021526 2.554426 6.062780 3.280986 1.018298 5.341125 6.379042 6.015018 4.488141 4.128460 3.927553 6.145372 4.738213 4.530577 2.112500 5.900248 7.342332 6.640398 6.528729 4.252247 4.526985 4.876796 7.632247 2.358312 2.827639 1.768647 0.000000 0.2914652 0.2459172 0.1433244 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10296 NPrTT= 52767 LenC2= 9375 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.40D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -974.642460960419 -973.592273555585 1.050187404834 -974.593955169624 -1.001681614039 -974.998923030758 -0.404967861135 -975.044266344107 -0.045343313349 -975.055667262525 -0.011400918418 -975.057612102855 -0.001944840330 -975.057974024038 -0.000361921183 -975.058016863807 -0.000042839769 -975.058026524860 -0.000009661053 -975.058027099724 -0.000000574864 -975.058027160519 -0.000000060795 -975.058027172720 -0.000000012200 -975.058027174437 -0.000000001718 -975.058027174533 -0.000000000095 -975.058027174535 -0.000000000002 -975.058027175 16 9.626421897345e+02 -5.473550277547e+03 1.936586509504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 939524096 MDV= 616122883 LenX= 616122883 LenY= 616071817 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.13516803e+00 -2.13702126e-01 1.13365287e+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 35 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012820626 -0.052121391 -0.000561628 0.001687288 0.004102531 0.013885286 -0.001744052 0.012184272 -0.022784588 0.006832998 0.028961155 0.004243839 0.074809792 -0.018849859 -0.035556720 0.015852401 0.004847282 -0.006412277 0.011668419 0.004849295 -0.007313721 0.000187510 -0.002669199 -0.000941988 -0.003581987 0.008259247 0.000343298 0.010241883 -0.009700782 0.002458850 0.013369104 -0.007506375 0.012027207 -0.002180865 -0.016706344 -0.004024741 0.002637152 0.004036258 0.003409375 -0.007818099 -0.005993081 0.006254726 -0.004363470 -0.002358466 0.003677093 0.005031767 0.001370834 0.002159570 0.007068401 0.039603599 0.002690620 -0.010175257 0.006855009 0.004939905 -0.070640061 0.016614004 0.034247117 -0.013160254 -0.002803722 0.002295696 0.001420725 -0.000311778 -0.010271860 -0.000622764 0.001472473 0.002706839 -0.000406700 0.005091210 0.006066995 0.002570751 0.000379010 0.007313395 -0.009090671 -0.003569035 -0.001757125 -0.001819760 -0.006528366 -0.008414551 -0.002813754 -0.005108168 -0.001224075 -0.003989317 -0.005276732 -0.005236958 0.001434885 -0.000197721 0.000164875 -0.000650596 0.002512078 -0.004588542 0.002370033 -0.002433297 -0.005470131 -0.011304875 0.000996060 0.005674221 0.074809792 0.015427529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.088709213526 -975.088728147321 -0.000018933795 -975.088727786606 0.000000360715 -975.088728378144 -0.000000591537 -975.088728418559 -0.000000040415 -975.088728444719 -0.000000026160 -975.088728446016 -0.000000001297 -975.088728446064 -0.000000000048 -975.088728446091 -0.000000000027 -975.088728446 9 9.620488176890e+02 -5.490302070624e+03 1.945228661158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 939524096 MDV= 616122883 LenX= 616122883 LenY= 616071817 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826722 -18.809582 -18.807788 -18.706896 -14.092803 -14.062956 -14.028769 -14.010979 -13.975246 -10.043853 -10.026519 -10.012676 -10.005564 -10.002860 -9.998048 -9.990166 -9.981182 -9.947579 -9.934954 -1.018481 -0.978077 -0.973060 -0.968017 -0.934972 -0.910041 -0.851727 -0.838946 -0.802410 -0.781827 -0.756502 -0.741803 -0.694221 -0.660529 -0.611409 -0.607656 -0.597528 -0.580276 -0.564919 -0.529875 -0.522520 -0.517752 -0.497805 -0.494807 -0.490683 -0.467536 -0.459513 -0.446617 -0.440572 -0.438658 -0.416951 -0.410980 -0.399846 -0.396078 -0.390561 -0.380626 -0.371622 -0.341731 -0.331548 -0.328054 -0.325284 -0.318797 -0.309590 -0.286951 -0.280331 -0.274027 -0.270230 -0.266728 -0.254731 -0.235794 -0.210299 -0.208578 -0.190952 -0.173843 -0.067461 -0.045899 -0.034094 -0.026467 -0.010050 -0.007890 0.003964 0.028710 0.034147 0.039968 0.046120 0.054263 0.060777 0.070618 0.079036 0.090574 0.098320 0.101880 0.103373 0.105685 0.115397 0.126338 0.129443 0.133272 0.146821 0.152309 0.158728 0.164367 0.175176 0.177614 0.196076 0.208851 0.209578 0.211947 0.230052 0.239761 0.243382 0.252782 0.264259 0.268273 0.275967 0.278660 0.288973 0.298852 0.304806 0.308534 0.315535 0.322083 0.325587 0.340179 0.344926 0.348611 0.355409 0.358985 0.374644 0.378289 0.381925 0.389248 0.400295 0.406633 0.415507 0.426562 0.433649 0.444594 0.454633 0.459550 0.469861 0.477070 0.489267 0.500644 0.512937 0.530582 0.538244 0.548448 0.559162 0.564571 0.595350 0.611018 0.630687 0.639263 0.655195 0.666389 0.678641 0.685956 0.708136 0.722437 0.735857 0.754673 0.764358 0.787200 0.793757 0.802286 0.817650 0.822140 0.833344 0.844426 0.866199 0.876446 0.886960 0.909042 0.911326 0.925287 0.938586 0.945393 0.959565 0.981045 0.984768 0.992415 1.011118 1.022295 1.035494 1.068051 1.074405 1.080526 1.100997 1.121705 1.126977 1.161694 1.201697 1.213316 1.251342 1.265974 1.308869 1.386549 1.425502 1.446110 1.494535 1.551032 1.660544 1.685031 1.744948 1.757957 8.264436 22.340565 22.394838 22.409453 22.467185 22.495685 22.537012 22.565377 22.579854 22.619956 22.697036 31.442846 31.477535 31.493915 31.544166 31.554758 41.435461 41.469420 41.504140 41.600436 29.116905 29.119137 29.118218 29.117212 22.044566 22.043745 22.046217 22.046220 22.045554 15.960501 15.959301 15.957054 15.959264 15.954191 15.956657 15.958571 15.957351 15.955409 15.952597 2.232728 2.372023 2.375482 2.268829 1.923137 2.521368 2.034359 2.052894 2.084203 0.762711 1.775338 1.687923 1.787006 1.758606 1.647390 1.718374 1.767016 1.560798 1.586509 1.539999 1.440113 1.540621 1.548911 1.599409 1.576611 1.500347 1.630159 1.369402 1.722398 1.539777 1.447714 1.471590 1.370263 1.424677 1.572381 1.343183 1.462170 2.074101 2.015124 1.562653 2.380036 2.055554 1.122354 1.749438 1.408882 1.965928 1.458024 2.141627 1.848310 1.976508 2.001612 1.788177 1.799947 2.391048 1.653271 1.984185 2.021672 1.840119 1.935625 1.542685 1.569516 0.672851 0.959007 1.303002 1.276893 1.530387 1.571148 1.722376 1.193595 1.347767 1.878238 1.913454 2.041174 1.657241 1.864494 1.472645 1.872508 1.893372 1.474319 1.925112 1.713559 1.605807 1.900558 2.040368 1.833173 1.885108 2.080701 1.907321 1.296538 1.933216 1.506731 1.409861 1.495805 1.803558 1.506999 1.558123 1.649434 1.649984 2.097093 1.797473 1.861625 1.826845 1.778281 2.228551 1.801968 1.748085 1.936100 1.707057 1.698230 2.030251 2.025612 1.964264 2.140976 2.037633 1.988572 2.419874 2.445955 2.019590 2.205372 1.485751 2.603802 1.971590 2.240673 1.874177 1.792007 2.281635 2.450437 3.040071 2.507434 2.883370 2.336551 2.432670 2.353192 2.251045 2.343761 2.212427 2.232416 2.303327 2.312414 2.477443 2.493406 2.619978 2.669586 2.713590 2.980083 2.477061 2.708757 2.882649 2.647406 2.710077 2.693441 2.737110 2.817772 2.766986 2.821364 2.920632 2.719072 2.682594 2.758580 2.837418 2.872704 2.756594 2.956436 2.905986 2.803143 2.813929 2.679458 2.872048 2.807038 2.858584 2.787161 2.761752 3.095887 3.046477 3.170615 3.028939 3.570239 3.368264 4.036919 3.918193 3.907457 4.175626 4.724431 4.816201 5.177068 5.125871 3.552084 57.388173 57.411777 57.404565 57.397350 57.408717 57.399292 57.398080 57.390935 57.374252 57.394959 80.071049 80.073338 80.071531 80.070365 80.069159 105.851091 105.848262 105.843923 105.842679 9.620488176891D+02 PT5118S Sat Mar 3 07:16:10 2018 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 Br O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.091915 -0.316939 -0.436224 -0.428597 -0.161737 -0.188221 -0.441144 0.065457 -0.053808 -0.591393 -0.072287 -0.493711 -0.197400 -0.003999 -0.405174 0.345847 -0.231520 -0.147222 0.016231 0.122775 0.285583 0.257260 0.269536 0.259805 0.281159 0.251279 0.207666 0.354877 0.375065 0.350544 0.335719 0.298659 0.00000 -14.06296 -14.02877 -14.01098 -13.97525 -10.04385 -10.02652 -10.01268 -10.00556 -10.00286 -9.99805 -9.99017 -9.98118 -9.94758 -9.93495 -1.01848 -0.97808 -0.97306 -0.96802 -0.93497 -0.91004 -0.85173 -0.83895 -0.80241 -0.78183 -0.75650 -0.74180 -0.69422 -0.66053 -0.61141 -0.60766 -0.59753 -0.58028 -0.56492 -0.52987 -0.52252 -0.51775 -0.49781 -0.49481 -0.49068 -0.46754 -0.45951 -0.44662 -0.44057 -0.43866 -0.41695 -0.41098 -0.39985 -0.39608 -0.39056 -0.38063 -0.37162 -0.34173 -0.33155 -0.32805 -0.32528 -0.31880 -0.30959 -0.28695 -0.28033 -0.27403 -0.27023 -0.26673 -0.25473 -0.23579 -0.21030 -0.20858 -0.19095 -0.17384 -0.06746 -0.04590 -0.03409 -0.02647 -0.01005 -0.00789 0.00396 0.02871 0.03415 0.03997 0.04612 0.05426 0.06078 0.07062 0.07904 0.09057 0.09832 0.10188 0.10337 0.10569 0.11540 0.12634 0.12944 0.13327 0.14682 0.15231 0.15873 0.16437 0.17518 0.17761 0.19608 0.20885 0.20958 0.21195 0.23005 0.23976 0.24338 0.25278 0.26426 0.26827 0.27597 0.27866 0.28897 0.29885 0.30481 0.30853 0.31554 0.32208 0.32559 0.34018 0.34493 0.34861 0.35541 0.35898 0.37464 0.37829 0.38192 0.38925 0.40030 0.40663 0.41551 0.42656 0.43365 0.44459 0.45463 0.45955 0.46986 0.47707 0.48927 0.50064 0.51294 0.53058 0.53824 0.54845 0.55916 0.56457 0.59535 0.61102 0.63069 0.63926 0.65520 0.66639 0.67864 0.68596 0.70814 0.72244 0.73586 0.75467 0.76436 0.78720 0.79376 0.80229 0.81765 0.82214 0.83334 0.84443 0.86620 0.87645 0.88696 0.90904 0.91133 0.92529 0.93859 0.94539 0.95957 0.98104 0.98477 0.99241 1.01112 1.02229 1.03549 1.06805 1.07441 1.08053 1.10100 1.12170 1.12698 1.16169 1.20170 1.21332 1.25134 1.26597 1.30887 1.38655 1.42550 1.44611 1.49453 1.55103 1.66054 1.68503 1.74495 1.75796 8.26444 22.34057 22.39484 22.40945 22.46719 22.49569 22.53701 22.56538 22.57985 22.61996 22.69704 31.44285 31.47753 31.49392 31.54417 31.55476 41.43546 41.46942 41.50414 41.60044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82672 -18.80958 -18.80779 -18.70690 -14.09280 -14.06296 -14.02877 -14.01098 -13.97525 -10.04385 -10.02652 -10.01268 -10.00556 -10.00286 -9.99805 -9.99017 -9.98118 -9.94758 -9.93495 -1.01848 -0.97808 -0.97306 -0.96802 -0.93497 -0.91004 -0.85173 -0.83895 -0.80241 -0.78183 -0.75650 -0.74180 -0.69422 -0.66053 -0.61141 -0.60766 -0.59753 -0.58028 -0.56492 -0.52987 -0.52252 -0.51775 -0.49781 -0.49481 -0.49068 -0.46754 -0.45951 -0.44662 -0.44057 -0.43866 -0.41695 -0.41098 -0.39985 -0.39608 -0.39056 -0.38063 -0.37162 -0.34173 -0.33155 -0.32805 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0.98930 -0.39733 -0.29351 -0.70538 0.91664 -0.68500 0.33030 0.85575 0.09486 -0.09970 0.12961 0.05465 0.05521 0.01138 -0.20982 0.01675 -0.08413 0.02761 -1.25764 -1.26237 1.16870 0.78230 -1.06686 -0.06128 -0.26624 0.20722 -0.24600 -0.02636 0.09826 0.05036 -0.12121 -0.18359 0.18276 0.32503 0.48489 0.28236 -0.33766 -0.49580 -0.29177 -0.14345 0.27250 0.29740 0.22166 0.05762 -0.08050 -0.02344 0.01073 0.02651 -0.03727 0.00156 0.00389 -0.00526 0.01412 0.00081 0.01315 -0.02480 -0.01469 0.01302 -0.01454 0.01685 0.01557 -0.00680 0.00842 0.01440 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.21568 0.78631 1.36079 0.93635 1.36808 0.49753 0.17342 0.54208 0.02375 0.01822 0.01655 1.13242 0.85930 0.94479 0.94384 1.21726 1.05240 1.13390 0.40821 0.26230 0.34631 1.13234 0.85948 0.94484 0.91525 1.23148 1.16190 1.04873 0.42049 0.40372 0.31805 1.13235 0.85952 0.94396 0.91463 1.19641 1.11842 1.12017 0.44377 0.36607 0.36161 1.13254 0.85914 0.97730 0.85980 1.04261 1.31324 1.01200 0.24326 0.43561 0.33885 1.15922 0.83094 0.82688 0.71715 0.99535 0.96477 1.11913 0.14748 0.07498 0.35114 1.15905 0.83118 0.82162 0.73159 1.04469 0.96274 1.14197 0.24091 0.10499 0.39627 1.15982 0.83022 0.89045 0.78426 1.04097 0.94178 0.92047 0.12570 -0.00884 0.25679 1.15967 0.83045 0.87815 0.71457 0.97515 1.05618 0.92468 0.06289 0.21659 0.23282 1.15905 0.83137 0.81790 0.73535 1.03254 0.96614 1.15930 0.25506 0.21948 0.45976 1.17452 0.81400 0.75262 0.57316 0.78380 0.79065 0.93022 0.03708 0.05678 0.16826 1.17428 0.81415 0.72691 0.64157 0.85389 0.90861 0.91196 0.08241 0.17660 0.17861 1.17445 0.81403 0.74085 0.58276 0.90499 0.87911 0.75913 0.17064 0.10137 0.05969 1.17446 0.81390 0.74969 0.53634 0.84428 0.89571 0.80997 0.10270 0.00820 0.05701 1.17439 0.81418 0.74288 0.64136 0.83692 0.77765 0.97986 0.09868 0.08964 0.24456 1.17424 0.81411 0.76274 0.19343 0.90252 0.81184 0.88468 0.02849 -0.09035 0.15845 1.17432 0.81431 0.75336 0.52221 0.85681 0.79420 0.89419 0.21824 -0.06514 0.23805 1.17425 0.81403 0.75131 0.44981 0.89525 0.84970 0.87708 0.07785 0.04583 0.21881 1.17451 0.81404 0.78747 0.26838 0.86273 0.85855 0.77650 0.09521 0.20022 0.15404 1.17442 0.81439 0.78243 0.17708 0.87205 0.83273 0.82690 0.15512 0.07190 0.15481 0.51597 0.19852 0.51225 0.23863 0.50532 0.22183 0.51452 0.24409 0.51063 0.23595 0.51100 0.24609 0.50986 0.25373 0.48509 0.15541 0.46942 0.13384 0.48518 0.15517 0.48440 0.16634 0.48917 0.18229 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 Br O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.061257 -0.300738 -0.436281 -0.456902 -0.214344 -0.187030 -0.435013 0.058381 -0.051134 -0.635947 -0.081087 -0.468973 -0.187005 0.007727 -0.400112 0.359852 -0.200553 -0.153925 0.008359 0.138183 0.285513 0.249116 0.272852 0.241388 0.253413 0.242915 0.236404 0.359507 0.396733 0.359651 0.349258 0.328539 0.00000 -5.72099384e+00 3.56400639e-02 1.20649001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.5413 0.0906 3.0666 14.8614 -145.1892 -108.2623 -130.5284 5.8156 17.8433 1.6802 -17.1959 19.7310 -2.5351 5.8156 17.8433 1.6802 -225.9645 120.9759 88.9101 -35.5498 -29.2978 65.6422 -7.1342 17.6609 36.7929 2.4527 -4256.0821 -2983.3985 -577.4642 -83.6474 411.5723 5.1950 -215.6226 143.6674 -259.3036 -1222.2100 -804.2349 -661.9523 -18.7796 145.1570 2.5756 0 -975.0887284 9.518E-9 4.568E-5 -12.7847652,14.6695386,-1.8847734,4.323756,13.2660484,1.2491868 C01 [X(C10H12Br1N5O4)] -5.7209938 0.0356401 1.20649 @ 0.000011348 0.000032861 0.000001177 0.000047022 -0.000066056 -0.000007408 -0.000026946 0.000058095 -0.000027274 0.000057919 -0.000037607 -0.000014109 -0.000107220 -0.000012899 0.000032258 0.000013857 0.000055239 -0.000010415 -0.000018960 -0.000109055 0.000052412 0.000098097 0.000046163 0.000130562 0.000009302 -0.000037171 -0.000012267 -0.000007970 0.000042471 -0.000019380 -0.000027295 0.000078376 0.000031521 0.000014270 0.000009328 0.000021073 -0.000003439 -0.000032850 0.000046533 -0.000040832 0.000081631 -0.000004038 0.000005598 -0.000024686 -0.000000292 0.000018687 -0.000016151 0.000026615 -0.000059303 -0.000094858 -0.000060715 -0.000130437 -0.000051627 -0.000128896 0.000164038 0.000070012 -0.000030083 -0.000016672 0.000031372 0.000030870 -0.000007707 -0.000003225 -0.000003776 -0.000008263 -0.000009648 -0.000007467 -0.000002248 -0.000004867 0.000006710 -0.000000205 0.000009550 -0.000028104 -0.000000166 -0.000023486 -0.000029480 -0.000013085 -0.000010896 0.000008012 -0.000004179 -0.000005542 -0.000008051 0.000005743 -0.000018423 -0.000008828 0.000027540 0.000057158 0.000001206 -0.000009453 0.000016635 -0.000006019 -0.000011969 -0.000019514 0.000007533 0.000022929 -0.000010327 0.000010122 334.04209999999983 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266941 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12BrN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.04209999999983 0 1 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10161.inp" -scrdir="/scratch/" chk=000266941-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 000266941 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 79 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000238 0.000073 0.029131 0.010439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.957759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.9358235323 225 523 225 73 73 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 32 32 32 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 0 334.04209999999983 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813150 0.000000 5.708432 3.625232 0.000000 7.437456 2.945569 4.435262 0.000000 6.003774 6.464419 8.220415 7.130565 0.000000 2.926459 2.385217 4.472922 4.672034 4.694568 0.000000 5.389849 2.700135 5.299342 3.193445 4.166264 2.520706 0.000000 2.903117 4.637371 6.212737 6.459638 3.112186 2.297336 3.621622 0.000000 6.474861 5.098232 7.227682 5.092230 2.354024 4.154618 2.424934 3.813690 0.000000 7.681134 4.625023 6.938705 3.490509 4.704605 4.863198 2.351435 5.525464 2.350598 0.000000 3.371681 1.466238 3.705012 4.300559 6.147732 1.493380 3.196405 3.735751 5.311757 5.462301 0.000000 3.477940 2.413420 2.543304 4.815221 7.060737 2.562409 4.345127 4.481101 6.373430 6.528149 1.562141 0.000000 5.021411 2.352572 1.459404 3.897334 7.776609 3.552722 4.509980 5.607072 6.690854 6.347967 2.472972 1.564348 0.000000 5.423004 1.490202 2.415008 2.453341 6.906176 3.138948 3.239237 5.228459 5.485506 4.867222 2.365337 2.406288 1.536361 0.000000 6.905902 2.420383 3.244268 1.482505 7.776270 4.461352 3.818187 6.513752 6.001456 4.771542 3.693488 3.837167 2.651687 1.521456 0.000000 4.083137 2.801715 5.132586 4.240109 3.678226 1.401181 1.383360 2.300781 2.770230 3.599219 2.596136 3.721649 4.339041 3.454139 4.483749 0.000000 1.930247 3.771541 5.296440 6.028409 4.341457 1.420596 3.591352 1.323158 4.553442 5.812097 2.621576 3.288726 4.564579 4.419285 5.814367 2.227008 0.000000 4.062485 4.178151 6.124296 5.482136 2.432494 2.262828 2.448915 1.411885 2.442376 4.138168 3.720195 4.689368 5.494342 4.743684 5.810700 1.405526 2.172474 0.000000 5.468540 5.251820 7.193837 5.912317 1.259499 3.669268 2.907470 2.622805 1.437666 3.690728 5.059109 6.046473 6.668421 5.716336 6.550034 2.505185 3.627390 1.480868 0.000000 6.420385 4.075660 6.424606 3.828247 3.562086 3.721368 1.408758 4.148470 1.325300 1.383993 4.583760 5.686005 5.795375 4.457183 4.801198 2.362550 4.516862 2.755273 2.424095 0.000000 3.353495 2.075460 4.570377 5.010159 6.639472 2.122286 3.835761 4.125244 5.896035 6.054292 1.102022 2.243936 3.233351 3.254586 4.403944 3.225916 2.971308 4.245489 5.595787 5.193369 0.000000 3.420184 3.183648 3.149203 5.733090 7.874291 3.305396 5.296930 5.081652 7.324281 7.519199 2.213701 1.101011 2.236514 3.340150 4.646447 4.598214 3.793233 5.489581 6.909692 6.662366 2.405165 0.000000 3.139880 3.143725 2.578068 5.250058 6.623734 2.579170 4.474793 4.034700 6.198437 6.647275 2.207178 1.103023 2.182319 2.911843 4.401901 3.673110 2.954620 4.384561 5.720105 5.692140 3.006464 1.792165 0.000000 5.633796 2.734895 2.130782 4.236257 8.712996 4.319644 5.229712 6.482425 7.532655 6.987481 3.001396 2.215421 1.109570 2.188635 2.833218 5.154097 5.363275 6.381116 7.572519 6.547460 3.456693 2.440818 3.061305 0.000000 5.302881 2.142767 2.521218 2.611862 6.145247 2.940878 2.856512 4.697933 4.811610 4.441020 2.697968 2.716896 2.150900 1.112224 2.165131 3.011417 4.089108 4.139383 5.005993 3.918591 3.747505 3.789477 2.797699 3.077980 0.000000 7.223127 2.552220 3.863644 2.068386 8.440433 4.875196 4.338329 7.055621 6.630267 5.281775 3.887847 4.142901 3.018566 2.170237 1.101636 5.007674 6.262364 6.395397 7.189871 5.376619 4.348943 4.763543 4.914963 2.809316 3.074406 0.000000 7.538261 3.383811 2.982376 2.148783 8.477367 5.264420 4.709804 7.240655 6.743644 5.504766 4.494577 4.297716 2.875215 2.166743 1.106566 5.326441 6.539836 6.582521 7.290314 5.595924 5.266540 5.068635 4.746183 3.012937 2.599787 1.806608 0.000000 5.843530 4.353380 0.989223 5.375270 8.946099 5.075139 6.181858 6.742326 8.101158 7.905011 4.231926 2.837775 2.026440 3.292238 4.106361 5.892599 5.747691 6.822526 7.965047 7.342414 4.974959 3.122226 2.832055 2.385873 3.470795 4.589641 3.787532 0.000000 5.736776 2.052577 4.896294 2.350921 5.192509 2.818667 1.026641 4.406679 3.352028 2.579655 2.983247 4.101118 4.001365 2.607321 2.948365 2.107393 4.113988 3.377642 3.933923 2.149620 3.596996 5.029918 4.444278 4.576418 2.518765 3.362158 3.924611 5.795729 0.000000 7.710020 3.581530 4.458148 0.990787 6.960086 4.966600 3.382935 6.535754 4.943697 3.404847 4.788334 5.159748 4.217937 2.824721 2.033665 4.414240 6.228311 5.513519 5.803204 3.786807 5.625269 6.152620 5.407166 4.713832 2.618207 2.871113 2.303032 5.427023 2.772461 0.000000 8.470642 5.638573 7.849995 4.363257 4.765784 5.734349 3.268108 6.118445 2.518870 1.016828 6.433158 7.495986 7.327359 5.849935 5.706008 4.404781 6.565878 4.706917 3.955080 2.050733 7.013378 8.495870 7.555859 7.986497 5.363454 6.225289 6.373679 8.821304 3.590074 4.170869 0.000000 7.926965 4.281331 6.661570 2.759532 5.620784 5.021525 2.554426 6.062779 3.280986 1.018299 5.341125 6.379042 6.015019 4.488141 4.128460 3.927553 6.145372 4.738213 4.530577 2.112500 5.900249 7.342332 6.640399 6.528729 4.252247 4.526984 4.876796 7.632247 2.358312 2.827638 1.768646 0.000000 C10H12BrN5O4 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 0 334.04209999999983 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,17,20,1,10,8,7,9,6,4,3,5,2/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.2,19.1/rA:32BrOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s11;s3s12;s2s13;s4s14;s6s7;s1s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s12;s13;s14;s15;s15;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2914652 0.2459172 0.1433244 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= 10296 NPrTT= 52767 LenC2= 9375 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.40D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -974.681561932545 -973.563807700972 1.117754231573 -974.659501949312 -1.095694248340 -975.014867036743 -0.355365087431 -975.070130335839 -0.055263299097 -975.086051405799 -0.015921069959 -975.088012803991 -0.001961398193 -975.088753470425 -0.000740666434 -975.088791964481 -0.000038494056 -975.088804758422 -0.000012793941 -975.088807028870 -0.000002270448 -975.088807307406 -0.000000278536 -975.088807337839 -0.000000030432 -975.088807341347 -0.000000003509 -975.088807341840 -0.000000000493 -975.088807341875 -0.000000000035 -975.088807341827 0.000000000048 -975.088807342 17 9.620484783321e+02 -5.490301481796e+03 1.945228372590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173057. IVT= 173557 IEndB= 173557 NGot= 939524096 MDV= 616122515 LenX= 616122515 LenY= 616071449 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523547 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329009280. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 3.69D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 2.07D+02 2.66D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 1.71D+00 2.66D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 1.39D-03 2.88D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 3.88D-07 4.83D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 3.44D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 4.67D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.132 13.611 194.129 -2.085 15.792 99.194 385.497 7.374 370.157 -13.480 65.025 182.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2828.100S Sat Mar 3 07:28:05 2018 -18.82671 -18.80958 -18.80779 -18.70691 -14.09281 -14.06296 -14.02877 -14.01098 -13.97525 -10.04385 -10.02653 -10.01268 -10.00556 -10.00289 -9.99805 -9.99016 -9.98119 -9.94758 -9.93497 -1.01848 -0.97808 -0.97306 -0.96801 -0.93497 -0.91005 -0.85173 -0.83895 -0.80241 -0.78183 -0.75650 -0.74180 -0.69423 -0.66053 -0.61141 -0.60766 -0.59753 -0.58028 -0.56492 -0.52988 -0.52252 -0.51775 -0.49780 -0.49480 -0.49068 -0.46753 -0.45952 -0.44662 -0.44058 -0.43866 -0.41695 -0.41098 -0.39985 -0.39608 -0.39056 -0.38063 -0.37162 -0.34173 -0.33154 -0.32806 -0.32529 -0.31879 -0.30960 -0.28695 -0.28034 -0.27403 -0.27024 -0.26673 -0.25473 -0.23580 -0.21031 -0.20858 -0.19096 -0.17385 -0.06747 -0.04590 -0.03410 -0.02646 -0.01006 -0.00789 0.00396 0.02873 0.03418 0.03997 0.04612 0.05426 0.06078 0.07062 0.07903 0.09057 0.09832 0.10188 0.10337 0.10569 0.11539 0.12634 0.12944 0.13326 0.14681 0.15231 0.15873 0.16438 0.17517 0.17761 0.19608 0.20884 0.20958 0.21193 0.22996 0.23973 0.24331 0.25272 0.26424 0.26823 0.27589 0.27865 0.28895 0.29883 0.30476 0.30848 0.31552 0.32205 0.32560 0.34014 0.34489 0.34855 0.35537 0.35898 0.37464 0.37830 0.38188 0.38920 0.40024 0.40661 0.41549 0.42655 0.43362 0.44456 0.45461 0.45956 0.46988 0.47709 0.48924 0.50061 0.51292 0.53055 0.53823 0.54844 0.55916 0.56456 0.59534 0.61100 0.63070 0.63926 0.65519 0.66638 0.67862 0.68594 0.70815 0.72242 0.73586 0.75468 0.76435 0.78719 0.79376 0.80227 0.81762 0.82214 0.83334 0.84442 0.86621 0.87642 0.88697 0.90903 0.91132 0.92529 0.93856 0.94538 0.95955 0.98105 0.98477 0.99238 1.01112 1.02228 1.03550 1.06804 1.07440 1.08048 1.10100 1.12173 1.12699 1.16170 1.20169 1.21331 1.25135 1.26596 1.30883 1.38656 1.42540 1.44604 1.49451 1.55102 1.66055 1.68503 1.74496 1.75798 8.26446 22.34055 22.39484 22.40944 22.46718 22.49569 22.53701 22.56536 22.57986 22.61996 22.69702 31.44284 31.47753 31.49391 31.54416 31.55476 41.43546 41.46942 41.50415 41.60042 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 Br O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.061339 -0.300726 -0.436276 -0.456884 -0.214319 -0.187110 -0.434607 0.058403 -0.050948 -0.635861 -0.081004 -0.469015 -0.186957 0.007375 -0.400027 0.359382 -0.200573 -0.153826 0.008278 0.137844 0.285528 0.249126 0.272871 0.241402 0.253558 0.242926 0.236403 0.359508 0.396742 0.359648 0.349257 0.328545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N N N N N C C C C C C C C C C 0.061339 -0.300726 -0.076767 -0.097236 -0.214319 -0.187110 -0.037865 0.058403 -0.050948 0.041941 0.204524 0.052981 0.054445 0.260933 0.079302 0.359382 -0.200573 -0.153826 0.008278 0.137844 0.00000 7.90095028e-01 -5.73618292e+00 -8.10437059e-01 2.23131551e+02 1.36113527e+01 1.94129315e+02 -2.08461020e+00 1.57918707e+01 9.91935066e+01 -4.1465 -0.0005 0.0005 0.0008 4.5776 8.2675 35.6771 47.0397 58.4052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6766 47.0189 58.4022 72.7287 94.8193 102.8234 124.3020 134.5688 157.0952 188.3514 205.6712 216.6167 247.7086 264.3062 279.7833 291.8037 305.0779 307.7226 339.2492 356.7449 386.0861 396.8025 448.9225 453.4047 496.3253 520.4688 528.4692 539.9674 549.1504 605.4770 630.7553 644.8416 651.2704 693.1737 705.8303 719.3949 745.3001 768.0036 805.8574 820.4836 877.2347 932.2433 942.2174 957.3803 969.8292 992.3596 1007.4346 1026.9325 1038.9998 1046.0577 1068.7876 1115.2444 1151.7138 1161.2648 1183.2135 1198.7766 1208.2270 1228.1726 1250.2885 1266.5894 1287.4262 1290.7418 1308.0393 1314.0084 1331.1078 1341.1347 1350.9155 1382.1875 1388.1588 1413.7567 1415.9946 1452.5667 1461.9637 1514.0844 1528.0887 1599.0833 1619.0910 1639.0471 2961.2459 2989.3156 3015.0653 3041.6304 3063.3128 3105.1785 3115.0872 3455.7866 3538.6794 3566.1284 3586.2767 3697.4317 7.6443 5.5291 6.8434 5.9009 6.8794 7.3410 6.7680 5.9814 6.1920 6.4153 3.7159 5.0420 9.6905 3.9340 1.5409 2.5573 1.9390 2.2112 5.3131 4.0895 1.3187 2.8162 4.8308 4.3328 8.9482 1.1836 5.7362 3.0381 5.3220 7.5941 7.7515 8.4091 4.8840 10.6246 4.5620 1.3031 4.4715 9.9456 2.8526 7.1710 2.5929 5.2759 3.6378 6.6147 4.9201 2.2706 1.8604 3.9143 4.0121 4.8858 3.0186 1.6028 3.6974 1.2867 3.7033 1.5974 1.2887 5.5469 1.3764 1.7740 1.2556 1.4455 1.2693 2.1136 1.5908 1.3729 1.2254 1.4171 5.9608 6.1299 1.6697 1.0828 1.0990 5.1481 4.5064 1.4893 10.2047 3.8371 1.0831 1.0864 1.0627 1.0607 1.0891 1.1034 1.1053 1.0799 1.0456 1.0666 1.0668 1.1052 0.0057 0.0072 0.0138 0.0184 0.0364 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