Gaussian 09 GINC-KIMIK2033 CBGUSER 000250354 EM64L-G09RevD.01 10-Feb-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 332.04279999999983 0 1 AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17066.inp" -scrdir="/scratch/" chk=000250354.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 000250354 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 18 9 10 7 7 8 8 11 14 11 13 12 15 16 14 21 17 22 19 20 23 18 24 18 25 20 26 27 1.8975 1.3734 1.4064 1.2204 1.2161 1.2183 1.2187 1.4734 1.4887 1.4141 1.4066 1.3949 1.4046 1.4091 1.4019 1.0956 1.3902 1.0905 1.4 1.3948 1.0931 1.3901 1.1013 1.4071 1.0956 1.4012 1.0964 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 5 5 6 2 2 11 2 2 12 7 7 9 10 10 14 9 9 17 8 8 12 10 10 20 11 11 18 13 13 18 1 1 16 14 14 20 15 15 19 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 4 11 11 6 14 14 11 13 13 12 15 15 9 16 16 14 21 21 17 22 22 12 19 19 20 23 23 18 24 24 18 25 25 16 17 17 20 26 26 19 27 27 120.1736 125.2978 116.8581 117.8434 125.3465 117.3288 117.3234 114.177 125.0555 120.7341 122.5233 114.1731 122.9329 121.7718 119.0059 119.2221 116.944 122.1764 120.873 119.3942 120.6327 119.9667 118.7507 119.3515 121.8975 118.3996 119.7335 121.8588 119.5111 118.7597 121.7292 120.0067 119.8198 120.1734 119.6121 119.2626 121.1251 119.3092 119.9274 120.7628 120.509 119.8439 119.6472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 3 3 4 4 5 5 6 6 2 2 13 13 2 2 11 11 2 2 15 15 2 2 12 12 7 7 9 9 10 10 21 21 9 9 22 22 8 8 12 12 10 10 23 23 11 11 24 24 13 13 25 25 14 14 26 26 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 10 10 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 11 13 12 15 9 16 9 16 12 19 12 19 7 16 7 16 17 22 17 22 14 21 14 21 20 23 20 23 18 24 18 24 8 19 8 19 18 25 18 25 20 26 20 26 19 27 19 27 1 17 1 17 1 16 1 16 15 27 15 27 169.2831 -12.8185 -53.3998 133.4059 -174.598 5.556 5.6939 -174.1521 -175.9393 3.8414 4.4517 -175.7676 -0.9093 178.9364 -178.9079 0.9378 -178.5833 0.4979 -0.8139 178.2673 -173.515 5.5566 -0.9159 178.1557 173.4311 -5.5534 0.2683 -178.7162 179.457 -0.6185 -0.393 179.5314 -179.3452 0.8799 1.5703 -178.2046 0.1472 -179.9585 -178.9402 0.9542 -179.9822 -0.2505 -0.2086 179.5231 0.4515 -179.5528 179.4133 -0.5909 179.9065 -0.2667 -0.0156 179.8112 -179.7775 0.3951 0.3285 -179.4988 -0.4802 179.524 179.7904 -0.2054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8911 NPrTT= 46482 LenC2= 7827 LenP2D= 25773. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 4.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00237 0.00518 0.01602 0.01628 0.01913 0.02022 0.02036 0.02059 0.02064 0.02067 0.02081 0.02085 0.02099 0.02104 0.02109 0.02114 0.02122 0.02133 0.02146 0.02164 0.02778 0.09597 0.09752 0.14314 0.15917 0.15952 0.16000 0.16004 0.16017 0.16151 0.17961 0.18711 0.21637 0.22023 0.22363 0.23505 0.23723 0.24082 0.24417 0.24993 0.24997 0.25013 0.25047 0.25862 0.25904 0.30680 0.33617 0.34078 0.34157 0.34169 0.34457 0.34482 0.34543 0.35589 0.36346 0.39343 0.41454 0.41930 0.42526 0.43468 0.43964 0.45019 0.45458 0.45487 0.46124 0.46311 0.46785 0.48358 0.54541 0.60525 0.71484 0.96024 0.96074 0.97732 RFO step: Lambda=-3.03177111D-08. 1 2 3 0.00069406 0.00000112 0.00000000 0.00000017 0.00000004 0.00000004 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 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 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 3.68895 2.64584 2.67864 2.44590 2.43062 2.43639 2.43923 2.80497 2.81409 2.68951 2.67739 2.66319 2.67108 2.67218 2.66550 2.06563 2.65907 2.06668 2.66598 2.66619 2.06637 2.65078 2.06483 2.67130 2.06605 2.66748 2.06436 2.06745 2.12473 2.17025 2.03844 2.07427 2.16915 2.05685 2.05718 2.07962 2.13399 2.06841 2.14746 2.01107 2.12044 2.14090 2.03264 2.10963 2.04790 2.14761 2.08752 2.11056 2.08766 2.08489 2.05965 2.07710 2.14642 2.08415 2.07387 2.12510 2.08299 2.06720 2.13299 2.08614 2.09289 2.10415 2.08686 2.08795 2.10837 2.06008 2.08924 2.13386 2.10723 2.08589 2.09006 2.60707 -0.58727 -0.64033 2.59861 -2.67566 0.45941 0.48791 -2.66020 -3.11828 0.01779 0.02694 -3.12018 -0.03471 3.11368 -3.12555 0.02285 -3.09495 0.03327 -0.00578 3.12244 -3.05726 0.06513 -0.01896 3.10342 3.05858 -0.07056 0.01269 -3.11645 3.12364 -0.02294 -0.02434 3.11225 -3.13579 0.01157 0.02433 -3.11150 -0.00950 3.12791 -3.13774 -0.00033 -3.13364 0.00303 0.00214 3.13880 0.00180 -3.14032 3.13056 -0.01156 -3.12920 0.00862 0.01759 -3.12778 -3.13723 0.00814 0.00857 -3.12924 -0.00896 3.13316 3.13770 -0.00337 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00020 -0.00011 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00005 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00004 0.00002 0.00007 -0.00010 -0.00003 0.00002 0.00001 -0.00020 0.00018 0.00004 -0.00012 0.00009 0.00003 -0.00014 0.00015 -0.00002 0.00005 -0.00006 0.00002 -0.00004 0.00003 0.00001 0.00005 0.00004 -0.00009 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00128 0.00152 -0.00091 -0.00087 0.00086 0.00078 0.00098 0.00090 0.00018 0.00023 0.00015 0.00020 0.00028 0.00037 0.00004 0.00012 -0.00023 -0.00018 0.00001 0.00006 0.00004 -0.00004 0.00000 -0.00009 -0.00005 -0.00001 0.00000 0.00005 -0.00009 -0.00001 -0.00017 -0.00009 0.00002 -0.00003 0.00011 0.00006 -0.00010 0.00002 -0.00014 -0.00002 0.00001 -0.00007 0.00006 -0.00002 0.00003 0.00006 -0.00002 0.00001 0.00012 0.00009 0.00003 -0.00001 0.00001 0.00005 -0.00011 -0.00007 -0.00005 -0.00008 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00011 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00010 0.00036 -0.00060 -0.00055 0.00016 0.00005 0.00018 0.00007 -0.00008 -0.00009 -0.00005 -0.00006 0.00018 0.00029 -0.00008 0.00004 -0.00025 -0.00024 0.00001 0.00002 0.00006 0.00011 0.00000 0.00006 -0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00003 -0.00005 -0.00007 -0.00001 0.00000 -0.00006 -0.00005 -0.00006 -0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00011 0.00000 -0.00008 0.00003 0.00016 0.00005 0.00011 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00006 0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00020 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00005 0.00007 -0.00013 -0.00002 0.00001 0.00001 -0.00021 0.00021 0.00002 -0.00016 0.00011 0.00004 -0.00019 0.00018 0.00000 0.00002 -0.00008 0.00005 -0.00003 -0.00001 0.00004 0.00003 0.00003 -0.00006 -0.00004 0.00002 0.00002 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00138 0.00189 -0.00151 -0.00142 0.00102 0.00083 0.00115 0.00096 0.00010 0.00013 0.00010 0.00013 0.00046 0.00066 -0.00004 0.00016 -0.00047 -0.00042 0.00003 0.00008 0.00010 0.00007 0.00000 -0.00003 -0.00011 -0.00007 -0.00001 0.00004 -0.00003 0.00003 -0.00022 -0.00016 0.00001 -0.00002 0.00004 0.00001 -0.00016 0.00002 -0.00021 -0.00003 0.00001 -0.00006 0.00005 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00009 -0.00005 0.00002 0.00018 0.00010 0.00000 -0.00008 -0.00005 -0.00005 0.00003 0.00003 3.68895 2.64578 2.67866 2.44594 2.43065 2.43638 2.43920 2.80478 2.81409 2.68950 2.67739 2.66315 2.67108 2.67216 2.66552 2.06562 2.65909 2.06667 2.66599 2.66622 2.06636 2.65079 2.06483 2.67132 2.06605 2.66747 2.06436 2.06746 2.12481 2.17031 2.03851 2.07414 2.16913 2.05686 2.05719 2.07941 2.13420 2.06843 2.14730 2.01118 2.12048 2.14071 2.03282 2.10963 2.04792 2.14753 2.08757 2.11053 2.08765 2.08494 2.05968 2.07713 2.14636 2.08411 2.07389 2.12511 2.08299 2.06724 2.13294 2.08616 2.09292 2.10410 2.08689 2.08794 2.10835 2.06013 2.08921 2.13383 2.10722 2.08591 2.09005 2.60845 -0.58538 -0.64184 2.59720 -2.67464 0.46025 0.48906 -2.65924 -3.11818 0.01792 0.02704 -3.12005 -0.03425 3.11434 -3.12558 0.02301 -3.09542 0.03285 -0.00576 3.12251 -3.05716 0.06519 -0.01896 3.10339 3.05847 -0.07062 0.01268 -3.11641 3.12361 -0.02292 -0.02456 3.11209 -3.13578 0.01154 0.02437 -3.11150 -0.00966 3.12793 -3.13795 -0.00036 -3.13362 0.00296 0.00219 3.13877 0.00184 -3.14029 3.13055 -0.01158 -3.12919 0.00871 0.01754 -3.12776 -3.13705 0.00824 0.00857 -3.12932 -0.00901 3.13311 3.13772 -0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.003156 0.000694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.544874e-08 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 1 2 2 3 4 5 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 18 9 10 7 7 8 8 11 14 11 13 12 15 16 14 21 17 22 19 20 23 18 24 18 25 20 26 27 1.9521 1.4001 1.4175 1.2943 1.2862 1.2893 1.2908 1.4843 1.4892 1.4232 1.4168 1.4093 1.4135 1.4141 1.4105 1.0931 1.4071 1.0936 1.4108 1.4109 1.0935 1.4027 1.0927 1.4136 1.0933 1.4116 1.0924 1.094 -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 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 9 3 3 4 5 5 6 2 2 11 2 2 12 7 7 9 10 10 14 9 9 17 8 8 12 10 10 20 11 11 18 13 13 18 1 1 16 14 14 20 15 15 19 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 4 11 11 6 14 14 11 13 13 12 15 15 9 16 16 14 21 21 17 22 22 12 19 19 20 23 23 18 24 24 18 25 25 16 17 17 20 26 26 19 27 27 121.7381 124.3464 116.7938 118.8468 124.2829 117.8489 117.8679 119.1536 122.2685 118.5109 123.0405 115.2257 121.4922 122.6644 116.4614 120.8731 117.3361 123.0489 119.606 120.926 119.6141 119.4556 118.0094 119.0088 122.9811 119.4131 118.8239 121.759 119.3464 118.4418 122.2112 119.527 119.9137 120.5589 119.568 119.6309 120.8008 118.0337 119.7043 122.2614 120.7353 119.5129 119.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 3 3 4 4 5 5 6 6 2 2 13 13 2 2 11 11 2 2 15 15 2 2 12 12 7 7 9 9 10 10 21 21 9 9 22 22 8 8 12 12 10 10 23 23 11 11 24 24 13 13 25 25 14 14 26 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 10 10 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 11 13 12 15 9 16 9 16 12 19 12 19 7 16 7 16 17 22 17 22 14 21 14 21 20 23 20 23 18 24 18 24 8 19 8 19 18 25 18 25 20 26 20 26 19 27 19 27 1 17 1 17 1 16 1 16 15 27 15 149.3743 -33.6482 -36.6883 148.8895 -153.3041 26.3224 27.955 -152.4185 -178.6641 1.0192 1.5436 -178.7731 -1.9889 178.4007 -179.0806 1.309 -177.3275 1.9063 -0.3314 178.9024 -175.1679 3.7315 -1.0865 177.8129 175.2438 -4.0425 0.7269 -178.5594 178.9716 -1.3146 -1.3948 178.319 -179.6673 0.6629 1.3937 -178.2761 -0.5443 179.2161 -179.7794 -0.0189 -179.5441 0.1734 0.1225 179.8401 0.1033 -179.9269 179.3679 -0.6623 -179.2898 0.4939 1.0077 -179.2086 -179.7499 0.4666 0.4913 -179.2923 -0.5134 179.5169 179.7768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.04279999999983 AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.050367 0.000000 5.341559 3.967320 0.000000 6.416115 2.385163 2.164079 0.000000 10.022071 5.983190 9.611401 8.052815 0.000000 8.242394 5.073600 8.255054 7.061956 2.164987 0.000000 5.329426 2.752401 1.220385 1.216070 8.493011 7.243402 0.000000 8.859024 4.941273 8.478028 7.022411 1.218285 1.218658 7.378876 0.000000 4.681721 1.373359 3.592451 2.791113 6.557240 5.294358 2.522809 5.421273 0.000000 6.941681 1.406357 5.350773 3.644296 4.699267 4.118529 4.139728 3.749471 2.409464 0.000000 4.171605 2.340167 2.298917 2.307271 7.837138 6.444283 1.473416 6.676286 1.414053 3.646455 0.000000 7.096155 2.456200 6.115746 4.623608 3.570356 2.727870 4.968617 2.487903 3.038225 1.394881 4.305855 0.000000 4.165986 2.466507 4.749862 4.194300 6.271388 4.905542 3.810476 5.143257 1.406583 2.900893 2.451729 3.115313 0.000000 8.330534 3.698134 7.466732 5.839513 2.316450 2.316689 6.303841 1.488749 4.387147 2.383977 5.689130 1.401947 4.315951 0.000000 8.031401 2.359791 6.137685 4.202510 4.958640 4.965944 4.926651 4.283451 3.504471 1.404618 4.644808 2.459469 3.998718 2.794725 0.000000 2.852962 3.641761 2.714173 3.568652 8.716504 7.128612 2.483962 7.525057 2.435298 4.834603 1.409115 5.312696 2.820965 6.689838 5.883385 0.000000 2.861958 3.706066 4.947622 4.979889 7.336311 5.773314 4.284865 6.200690 2.414681 4.285163 2.811633 4.392798 1.390210 5.560419 5.372174 2.436076 0.000000 1.897491 4.153177 4.102834 4.721860 8.486067 6.826366 3.758732 7.308753 2.784304 5.074743 2.418185 5.334921 2.422670 6.623531 6.170519 1.390064 1.407137 0.000000 9.273171 4.172880 8.074938 6.228293 2.738879 3.574003 6.870809 2.493956 5.088322 2.774383 6.396067 2.449460 5.129000 1.400043 2.427590 7.502866 6.446212 7.511834 0.000000 9.132299 3.642757 7.482344 5.516667 4.138467 4.732313 6.270849 3.778321 4.723123 2.404605 5.948257 2.826920 4.990551 2.417440 1.394820 7.146865 6.358364 7.307686 1.401176 0.000000 6.488284 2.748496 5.874911 4.705917 3.910565 2.431864 4.830311 2.705110 2.922436 2.184861 4.048110 1.095582 2.871843 2.177627 3.457348 4.877826 3.948494 4.824388 3.441307 3.922232 0.000000 5.014783 2.757317 5.721036 4.875558 5.438591 4.259633 4.694741 4.380786 2.175009 2.634218 3.441812 2.625489 1.090465 3.589875 3.615079 3.911277 2.153194 3.411945 4.364371 4.368168 2.570458 0.000000 8.150961 2.546905 5.868280 3.899048 6.035066 6.031785 4.705312 5.376178 3.687256 2.165854 4.615664 3.436746 4.362173 3.887432 1.093130 5.877288 5.662946 6.303496 3.429296 2.179457 4.344499 4.156807 0.000000 2.992983 4.505507 2.381872 3.877936 9.722326 8.095700 2.673064 8.523987 3.427965 5.782903 2.166010 6.300865 3.922120 7.693364 6.788625 1.101251 3.443309 2.180631 8.497372 8.092214 5.842078 5.012432 6.692258 0.000000 2.970984 4.612926 6.018135 6.057030 7.436890 5.877876 5.380369 6.362713 3.409994 4.968928 3.907222 4.895313 2.155910 5.895337 6.005085 3.424930 1.095632 2.174908 6.798123 6.839997 4.432448 2.479780 6.372559 4.345897 0.000000 10.251075 5.268693 9.159669 7.289739 2.429964 3.904989 7.958485 2.699230 6.168670 3.870692 7.486383 3.435962 6.130291 2.166524 3.424222 8.573498 7.409507 8.528293 1.096393 2.176441 4.336967 5.295003 4.343553 9.577396 7.673773 0.000000 10.028473 4.514033 8.215529 6.183795 4.802261 5.694955 7.021562 4.653656 5.629601 3.400377 6.799082 3.919723 5.926678 3.407808 2.157997 8.016728 7.277502 8.210587 2.161598 1.092844 5.014948 5.303954 2.515739 8.933719 7.744888 2.502562 0.000000 0.4183660 0.1254463 0.1037870 -14.23937 -14.23253 -10.02290 -10.01147 -9.99209 -9.98877 -9.98860 -9.95946 -9.95869 -9.95735 -9.95472 -9.95238 -9.95202 -9.95158 -1.19111 -1.18240 -1.04858 -1.02178 -1.01092 -0.85445 -0.84216 -0.79836 -0.76643 -0.76274 -0.73674 -0.70646 -0.67432 -0.66266 -0.62763 -0.59326 -0.56721 -0.55406 -0.53217 -0.52040 -0.51390 -0.50900 -0.49468 -0.48763 -0.48174 -0.47686 -0.45846 -0.45447 -0.44670 -0.43815 -0.43524 -0.40947 -0.39869 -0.38380 -0.37946 -0.37203 -0.36443 -0.35377 -0.34795 -0.29849 -0.29382 -0.28522 -0.28259 -0.27982 -0.27789 -0.27689 -0.26984 -0.26246 -0.26018 -0.24012 -0.23052 -0.14033 -0.13144 -0.08815 -0.06972 -0.06194 -0.05779 -0.05273 0.02311 0.03127 0.03770 0.04197 0.05509 0.05932 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22.74031 22.74611 31.31770 31.32834 41.45244 41.47521 41.54360 41.57864 41.59332 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84686 -18.81486 -18.81468 -18.80187 -18.80138 -14.23937 -14.23253 -10.02290 -10.01147 -9.99209 -9.98877 -9.98860 -9.95946 -9.95869 -9.95735 -9.95472 -9.95238 -9.95202 -9.95158 -1.19111 -1.18240 -1.04858 -1.02178 -1.01092 -0.85445 -0.84216 -0.79836 -0.76643 -0.76274 -0.73674 -0.70646 -0.67432 -0.66266 -0.62763 -0.59326 -0.56721 -0.55406 -0.53217 -0.52040 -0.51390 -0.50900 -0.49468 -0.48763 -0.48174 -0.47686 -0.45846 -0.45447 -0.44670 -0.43815 -0.43524 -0.40947 -0.39869 -0.38380 -0.37946 -0.37203 -0.36443 -0.35377 -0.34795 -0.29849 -0.29382 -0.28522 -0.28259 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AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183110 0.000000 5.407553 4.128795 0.000000 6.480075 2.682315 2.282138 0.000000 9.901316 6.087853 9.245839 8.395262 0.000000 7.893572 5.111257 7.646652 7.260916 2.281043 0.000000 5.364566 2.906854 1.294312 1.286230 8.416046 6.971564 0.000000 8.666288 4.968833 8.022808 7.269737 1.289280 1.290782 7.204889 0.000000 4.784089 1.400116 3.645025 2.928215 6.603515 5.208196 2.551302 5.378958 0.000000 7.067057 1.417474 5.363584 3.941223 4.789695 4.165091 4.216124 3.766796 2.461206 0.000000 4.236157 2.434620 2.368657 2.387438 7.754531 6.171833 1.484328 6.497964 1.423226 3.692865 0.000000 7.050874 2.484695 5.867849 4.891920 3.643120 2.757070 4.892883 2.485958 3.016250 1.409297 4.206046 0.000000 4.239316 2.466949 4.782366 4.317179 6.389813 4.904923 3.825715 5.183183 1.416814 2.984399 2.440889 3.158979 0.000000 8.298680 3.735949 7.203732 6.129083 2.381929 2.383417 6.241604 1.489153 4.399614 2.408601 5.614599 1.410521 4.402947 0.000000 8.303624 2.390588 6.343784 4.550250 5.021861 5.016432 5.142814 4.285033 3.641119 1.413472 4.823755 2.462762 4.152645 2.795898 0.000000 2.912187 3.734847 2.755731 3.588905 8.568274 6.758700 2.464411 7.285383 2.467900 4.888382 1.414056 5.191342 2.825428 6.587840 6.085859 0.000000 2.921916 3.748474 4.990419 5.077984 7.358064 5.632082 4.302347 6.144148 2.456932 4.371269 2.819663 4.384797 1.407118 5.589808 5.559535 2.448796 0.000000 1.952107 4.231126 4.144276 4.775709 8.386044 6.514841 3.760804 7.124470 2.831989 5.149257 2.431346 5.255850 2.436967 6.569212 6.380176 1.402734 1.413592 0.000000 9.392713 4.238516 7.993579 6.576620 2.777243 3.653658 6.936550 2.499095 5.183137 2.826521 6.446220 2.479183 5.287203 1.410778 2.453325 7.546576 6.579428 7.594627 0.000000 9.378442 3.693582 7.597057 5.874611 4.187505 4.802685 6.445390 3.783287 4.857119 2.438704 6.094653 2.842728 5.166355 2.419650 1.410889 7.311871 6.550011 7.495335 1.411568 0.000000 6.307679 2.792379 5.481592 4.943080 3.955397 2.401341 4.663594 2.674941 2.842548 2.204804 3.848149 1.093083 2.852066 2.169750 3.468080 4.627837 3.843059 4.618408 3.455781 3.934992 0.000000 5.087207 2.715000 5.754932 5.020584 5.709967 4.478231 4.720091 4.592666 2.175953 2.728813 3.434723 2.785667 1.093637 3.802036 3.732562 3.919021 2.165527 3.426401 4.593772 4.548892 2.708916 0.000000 8.532520 2.566536 6.284552 4.250172 6.097776 6.079315 5.045241 5.377988 3.860984 2.164236 4.896754 3.439361 4.524766 3.888961 1.093475 6.198735 5.897516 6.607392 3.453253 2.193254 4.358777 4.227069 0.000000 3.048271 4.593360 2.405955 3.835405 9.487047 7.623259 2.621950 8.200180 3.444207 5.810931 2.159906 6.130825 3.917604 7.530990 6.980082 1.092658 3.451448 2.189876 8.494076 8.234198 5.537050 5.011238 7.028215 0.000000 3.030274 4.633059 6.056689 6.150563 7.496504 5.800083 5.395375 6.354925 3.444352 5.050467 3.912888 4.913104 2.170185 5.955370 6.174356 3.439549 1.093308 2.182910 6.947277 7.028507 4.369431 2.490144 6.572051 4.360240 0.000000 10.343902 5.330691 9.037569 7.635345 2.435746 3.978143 8.005587 2.697511 6.254568 3.918500 7.519201 3.455974 6.283032 2.170486 3.455400 8.593674 7.531666 8.590513 1.092411 2.198200 4.335777 5.527606 4.376887 9.544436 7.817435 0.000000 10.341539 4.558461 8.418451 6.541163 4.852230 5.776356 7.247685 4.668306 5.782383 3.428970 6.990926 3.936737 6.116930 3.416112 2.169874 8.240828 7.504075 8.452309 2.173060 1.094050 5.028956 5.475657 2.525510 9.146297 7.964911 2.537728 0.000000 0.3942433 0.1253252 0.1041722 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8911 NPrTT= 46482 LenC2= 7814 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 5.07D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -958.591900521266 -958.530755698638 0.061144822627 -959.046729978887 -0.515974280249 -959.061218429932 -0.014488451045 -959.074068764223 -0.012850334290 -959.099904238610 -0.025835474387 -959.102144716206 -0.002240477596 -959.102286914347 -0.000142198141 -959.102298301688 -0.000011387340 -959.102318004626 -0.000019702939 -959.102319719651 -0.000001715025 -959.102319773371 -0.000000053720 -959.102319781571 -0.000000008199 -959.102319782023 -0.000000000452 -959.102319782093 -0.000000000071 -959.102319782111 -0.000000000017 -959.102319782 16 9.475120001923e+02 -5.084824354404e+03 1.754316793595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 939524096 MDV= 669768428 LenX= 669768428 LenY= 669721762 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.91329233e-01 -7.86088039e-02 1.69778551e+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 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017975694 -0.012449375 0.001946309 -0.018010440 -0.004842846 0.006836997 0.088830672 0.019981369 -0.041229012 -0.072204187 0.065775930 -0.005429304 -0.095087881 -0.009718409 0.013310956 0.059504851 -0.060905727 -0.047310744 -0.004995409 -0.062904209 0.032724649 0.029923521 0.059430979 0.028485833 0.006531702 0.008009150 -0.006397606 0.003233025 0.010680680 0.002375275 0.006687654 -0.020539698 0.008558604 0.001959969 -0.008190701 -0.005789871 -0.007182812 0.001853604 0.001522319 0.003801512 0.006086511 0.002747954 0.003049516 0.003796679 0.001369334 0.008482933 0.013055793 -0.008661670 0.004014734 -0.011109848 0.004935861 -0.007827648 0.000631208 0.001448267 -0.015447179 -0.003355173 0.001981151 -0.008209293 0.005338166 0.005921052 -0.002058949 0.000539508 0.000439713 -0.000894477 -0.000269934 0.000340127 0.001039113 -0.000509060 -0.000914005 -0.005014055 -0.001079933 0.001787456 0.000361798 0.001156977 -0.000391760 0.002226118 -0.000825646 -0.001167273 -0.000690484 0.000364006 0.000559388 0.095087881 0.025232379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.135704574226 -959.135736541606 -0.000031967380 -959.135733046344 0.000003495263 -959.135736822606 -0.000003776262 -959.135736952050 -0.000000129445 -959.135737014529 -0.000000062479 -959.135737018137 -0.000000003608 -959.135737018254 -0.000000000117 -959.135737018465 -0.000000000211 -959.135737018494 -0.000000000029 -959.135737018 10 9.461159065928e+02 -5.039321753223e+03 1.732536260393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 939524096 MDV= 669768428 LenX= 669768428 LenY= 669721762 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= 23220 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.852810 -18.817924 -18.817705 -18.814199 -18.811881 -14.228512 -14.226377 -10.031583 -10.020126 -10.004640 -10.000170 -9.999719 -9.966484 -9.965748 -9.963084 -9.962383 -9.957573 -9.957000 -9.956639 -1.127472 -1.123610 -1.038983 -0.972466 -0.967305 -0.852818 -0.839116 -0.793221 -0.765167 -0.760923 -0.736450 -0.710298 -0.675357 -0.664432 -0.627437 -0.597171 -0.571569 -0.559088 -0.536628 -0.508683 -0.496893 -0.493331 -0.485983 -0.480786 -0.477534 -0.471703 -0.461265 -0.448667 -0.444508 -0.441954 -0.435691 -0.407157 -0.401204 -0.385455 -0.381997 -0.373572 -0.366800 -0.355566 -0.345151 -0.301984 -0.289651 -0.285985 -0.281233 -0.280166 -0.279343 -0.273658 -0.268605 -0.262984 -0.255539 -0.247531 -0.236403 -0.155996 -0.149827 -0.094933 -0.079309 -0.076447 -0.071306 -0.065267 0.005922 0.028954 0.030690 0.036076 0.045279 0.051015 0.060073 0.067564 0.090871 0.099294 0.102922 0.113253 0.115855 0.122565 0.129734 0.137245 0.141107 0.149684 0.170879 0.177283 0.185000 0.191539 0.198336 0.210899 0.213916 0.233465 0.239889 0.250014 0.258036 0.265601 0.282743 0.286586 0.288839 0.290834 0.299356 0.310071 0.314297 0.319001 0.323725 0.331025 0.337686 0.340575 0.343818 0.349381 0.353522 0.360045 0.363739 0.373706 0.377850 0.380514 0.385037 0.394486 0.403238 0.409883 0.425931 0.441260 0.442483 0.465687 0.479591 0.481132 0.495084 0.499492 0.511028 0.515324 0.524702 0.536331 0.547674 0.552460 0.564550 0.571520 0.576217 0.595440 0.604594 0.614342 0.619359 0.646781 0.651247 0.661243 0.673735 0.677984 0.701103 0.708267 0.721268 0.729013 0.752044 0.777088 0.791474 0.806146 0.815877 0.864921 0.871841 0.885225 0.907657 0.921284 0.930880 0.939407 0.954459 0.961757 0.981349 0.991934 1.032430 1.045105 1.086302 1.131575 1.152066 1.199056 1.235780 1.247760 1.283947 1.335767 1.354588 1.391112 1.423556 1.532126 1.552466 1.700058 1.724468 1.790521 7.536197 22.203907 22.248165 22.474750 22.491355 22.513790 22.531368 22.592842 22.612043 22.624830 22.646775 22.721191 22.724422 31.319555 31.325350 41.431697 41.438585 41.519577 41.534195 41.546574 29.114665 29.116697 29.116798 29.116564 29.116841 22.046802 22.047111 15.956345 15.956653 15.953677 15.954603 15.956981 15.954800 15.953336 15.954073 15.952952 15.955383 15.954405 15.954556 2.499967 2.494340 2.555085 2.819533 2.821643 1.546480 1.592767 1.200332 1.848718 1.550083 1.649862 1.623913 1.982011 1.948128 1.673356 1.552528 1.740266 1.950638 2.012723 1.763908 1.539446 2.167123 1.706631 1.652560 1.756560 1.828176 1.496367 2.278832 2.083372 1.462837 1.229826 1.491176 1.476447 1.250417 1.363940 1.350349 1.401475 1.605022 1.654268 1.250094 1.405136 2.172652 1.400429 1.055922 2.208479 2.378958 1.976560 1.761811 2.580575 2.367637 1.745357 2.426134 2.502879 1.480752 1.780084 1.642870 1.576885 1.884410 2.567773 1.512984 0.777673 1.198519 0.791972 1.351780 2.024582 3.021379 2.196177 1.439336 1.504548 1.523426 1.444381 1.514553 2.417471 1.630322 2.090710 1.603686 2.170365 2.583015 1.865356 2.048841 1.876002 1.861013 1.843454 1.981701 1.327299 1.321169 1.476954 1.375770 1.478511 1.591319 1.712270 1.886442 1.456225 1.429232 1.502451 1.858526 1.913455 1.844583 1.691346 1.833364 1.569939 1.916131 1.729190 2.165512 2.389697 1.816642 1.701132 1.801429 1.844951 2.122485 1.693982 1.697288 1.692192 1.299326 1.812245 1.885640 2.239833 2.178272 2.055939 2.097147 2.331487 2.238460 2.553481 2.254706 2.172518 2.945188 2.907408 3.236184 2.289831 2.138015 2.188863 1.951200 2.235957 2.435746 2.627092 2.589538 2.412080 2.244610 2.368475 2.273387 2.298335 2.216290 2.294982 2.471266 2.403250 2.306745 2.232341 2.494994 2.616301 2.855709 2.836818 2.822172 2.859433 2.876880 2.891477 2.863951 2.868177 2.956227 2.959215 3.021313 3.004504 2.655307 2.584079 2.962439 2.911822 2.683884 2.897852 3.715814 3.909760 3.040864 2.960152 4.849323 4.943346 5.341920 5.361547 5.502989 3.389201 57.403813 57.406684 57.401317 57.406706 57.406354 57.401631 57.394890 57.398487 57.396598 57.400613 57.383583 57.383006 80.066467 80.066845 105.851645 105.851259 105.840275 105.839055 105.838964 9.461159065928D+02 PT4859.400S 2018-02-10T15:27:39.000+01:00 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 Br O O O O O N N C C C C C C C C C C C C H H H H H H H 0.060342 -0.249618 -0.183111 -0.144549 -0.172951 -0.176350 0.029887 0.035202 0.256731 0.397285 0.186417 -0.496309 -0.304021 0.367145 -0.386734 -0.267789 -0.166120 -0.243659 -0.382882 -0.150010 0.323791 0.283720 0.280379 0.304578 0.260058 0.289114 0.249453 0.00000 -14.22851 -14.22638 -10.03158 -10.02013 -10.00464 -10.00017 -9.99972 -9.96648 -9.96575 -9.96308 -9.96238 -9.95757 -9.95700 -9.95664 -1.12747 -1.12361 -1.03898 -0.97247 -0.96731 -0.85282 -0.83912 -0.79322 -0.76517 -0.76092 -0.73645 -0.71030 -0.67536 -0.66443 -0.62744 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.21565 0.78946 1.08533 1.20081 1.36821 0.29915 0.39373 0.54132 0.01250 0.01699 0.02001 1.13227 0.85936 0.94218 0.90886 0.96640 1.18310 1.30092 0.15934 0.35120 0.45673 1.13278 0.85881 0.99234 0.93215 0.98446 1.35151 0.94565 0.29416 0.44581 0.25941 1.13279 0.85877 0.99606 0.92875 1.03944 1.03199 1.20559 0.31507 0.26744 0.39136 1.13277 0.85881 0.99267 0.93111 0.88231 1.27320 1.12796 0.18699 0.42039 0.38905 1.13277 0.85882 0.99217 0.93093 1.14165 1.11460 1.02823 0.32794 0.33716 0.33591 1.15966 0.83050 0.89311 0.64890 0.96194 0.98171 0.96647 0.20632 0.16049 0.17871 1.15967 0.83046 0.89548 0.64688 0.94971 0.98989 0.96748 0.06533 0.20752 0.26416 1.17441 0.81396 0.77293 0.30867 0.81724 0.86102 0.86280 -0.04046 0.09287 0.08296 1.17445 0.81401 0.77530 0.31540 0.75641 0.91428 0.86387 -0.06289 -0.01231 0.07637 1.17434 0.81389 0.76008 0.40540 0.92859 0.80880 0.84670 -0.09955 -0.00251 0.11481 1.17430 0.81403 0.74960 0.56244 0.92013 0.89732 0.82546 0.12804 0.18694 0.21500 1.17433 0.81410 0.75260 0.52459 0.92920 0.87682 0.82829 0.15487 0.05831 0.19995 1.17441 0.81394 0.76921 0.37088 0.92852 0.80090 0.83740 -0.20643 -0.00781 0.11878 1.17438 0.81406 0.75575 0.57337 0.91594 0.89967 0.79957 0.05400 0.18877 0.20191 1.17437 0.81397 0.75687 0.56397 0.92323 0.86978 0.82751 0.14497 0.02150 0.16390 1.17442 0.81405 0.75906 0.53903 0.87566 0.91288 0.81595 -0.04905 0.16073 0.16455 1.17448 0.81403 0.74311 0.69012 0.82013 0.85310 0.86544 0.02333 0.06234 0.18940 1.17437 0.81407 0.75492 0.57335 0.95751 0.86710 0.79241 0.15688 0.11226 0.17297 1.17441 0.81414 0.75816 0.52798 0.92022 0.88278 0.80311 0.00175 0.07944 0.19269 0.50214 0.17550 0.50993 0.20744 0.50827 0.21253 0.50212 0.19228 0.51003 0.22606 0.50547 0.20120 0.51266 0.23792 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 Br O O O O O N N C C C C C C C C C C C C H H H H H H H 0.056841 -0.260366 -0.197068 -0.167270 -0.195256 -0.200159 0.012190 0.023416 0.253594 0.385116 0.249458 -0.473276 -0.313042 0.400181 -0.377426 -0.260068 -0.167282 -0.235487 -0.375839 -0.154689 0.322359 0.282625 0.279201 0.305592 0.263908 0.293331 0.249418 0.00000 -3.55284872e-01 -1.41252362e-02 1.92871987e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9030 -0.0359 4.9023 4.9849 -129.0152 -137.4174 -124.2888 -22.9387 -4.2122 1.1524 1.2253 -7.1770 5.9517 -22.9387 -4.2122 1.1524 -125.1639 67.5973 -37.4081 -45.4523 77.5621 33.8437 -67.2226 22.4691 28.5033 13.8114 -7522.6532 -2381.2486 -716.7507 -207.2954 -109.1469 -39.5757 62.6994 73.1144 74.2236 -1743.2507 -1410.0979 -495.6437 52.9640 -0.3789 -10.4136 0 -959.135737 7.694E-9 1.6E-5 0.9109765,-5.3358871,4.4249106,-17.0543796,-3.1316506,0.8567585 C01 [X(C12H7Br1N2O5)] -0.3552849 -0.0141252 1.9287199 @ -0.000003557 -0.000007679 -0.000006751 0.000017928 -0.000026251 -0.000029285 0.000030105 0.000006425 -0.000040474 -0.000014070 -0.000000002 0.000022068 0.000015149 0.000004708 -0.000001370 -0.000024974 0.000018752 0.000011818 -0.000041461 -0.000045535 0.000036929 -0.000002313 -0.000025956 -0.000015565 0.000001066 0.000028313 0.000012343 -0.000004464 0.000000259 -0.000002464 0.000018037 0.000044577 -0.000010369 0.000019465 0.000012351 0.000006372 0.000005285 -0.000019755 -0.000006096 -0.000018605 0.000014442 0.000005170 -0.000003558 0.000008498 0.000016267 -0.000019733 -0.000016954 0.000000761 -0.000016216 -0.000004000 0.000010500 0.000020586 0.000002704 -0.000018529 0.000013276 -0.000009104 0.000004266 0.000001545 0.000007142 0.000006735 0.000001664 0.000006536 0.000002024 -0.000005405 0.000007542 -0.000005877 0.000003090 -0.000002265 0.000002639 0.000001798 -0.000005883 -0.000001500 0.000005411 -0.000005017 -0.000008983 -0.000000132 0.000005897 0.000003866 0.000000083 0.000000257 0.000005506 332.04279999999983 AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250354 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H7BrN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.04279999999983 0 1 AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17950.inp" -scrdir="/scratch/" chk=000250354-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 000250354 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000035 0.032912 0.010895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.5338534499 215 503 215 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 27 27 27 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 0 332.04279999999983 AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183110 0.000000 5.407553 4.128795 0.000000 6.480075 2.682314 2.282138 0.000000 9.901316 6.087853 9.245839 8.395261 0.000000 7.893572 5.111258 7.646652 7.260916 2.281043 0.000000 5.364566 2.906854 1.294312 1.286230 8.416046 6.971565 0.000000 8.666288 4.968834 8.022808 7.269737 1.289280 1.290783 7.204889 0.000000 4.784089 1.400116 3.645025 2.928214 6.603515 5.208197 2.551302 5.378958 0.000000 7.067058 1.417475 5.363585 3.941223 4.789695 4.165091 4.216125 3.766795 2.461207 0.000000 4.236158 2.434620 2.368657 2.387438 7.754530 6.171833 1.484328 6.497964 1.423225 3.692866 0.000000 7.050874 2.484696 5.867849 4.891920 3.643120 2.757070 4.892883 2.485958 3.016250 1.409297 4.206045 0.000000 4.239316 2.466949 4.782366 4.317178 6.389813 4.904923 3.825715 5.183183 1.416814 2.984399 2.440889 3.158979 0.000000 8.298680 3.735950 7.203732 6.129083 2.381928 2.383417 6.241604 1.489153 4.399615 2.408601 5.614599 1.410521 4.402947 0.000000 8.303625 2.390589 6.343785 4.550250 5.021860 5.016432 5.142815 4.285032 3.641120 1.413472 4.823755 2.462762 4.152645 2.795898 0.000000 2.912186 3.734847 2.755732 3.588905 8.568274 6.758700 2.464412 7.285383 2.467900 4.888383 1.414057 5.191342 2.825428 6.587840 6.085860 0.000000 2.921916 3.748473 4.990419 5.077983 7.358064 5.632082 4.302347 6.144148 2.456931 4.371269 2.819663 4.384797 1.407118 5.589808 5.559535 2.448796 0.000000 1.952107 4.231125 4.144276 4.775708 8.386043 6.514840 3.760803 7.124470 2.831989 5.149257 2.431346 5.255849 2.436966 6.569212 6.380176 1.402733 1.413592 0.000000 9.392714 4.238517 7.993580 6.576620 2.777243 3.653659 6.936550 2.499094 5.183137 2.826521 6.446220 2.479184 5.287203 1.410778 2.453324 7.546576 6.579428 7.594627 0.000000 9.378442 3.693583 7.597058 5.874611 4.187504 4.802685 6.445391 3.783286 4.857120 2.438704 6.094653 2.842729 5.166355 2.419650 1.410888 7.311871 6.550011 7.495335 1.411568 0.000000 6.307679 2.792380 5.481592 4.943079 3.955397 2.401342 4.663594 2.674941 2.842548 2.204804 3.848148 1.093082 2.852065 2.169750 3.468079 4.627837 3.843059 4.618408 3.455781 3.934992 0.000000 5.087207 2.715000 5.754933 5.020584 5.709966 4.478231 4.720092 4.592666 2.175954 2.728814 3.434723 2.785667 1.093637 3.802036 3.732563 3.919021 2.165526 3.426401 4.593773 4.548893 2.708915 0.000000 8.532521 2.566536 6.284553 4.250172 6.097776 6.079315 5.045241 5.377988 3.860985 2.164236 4.896754 3.439361 4.524766 3.888961 1.093476 6.198736 5.897516 6.607392 3.453253 2.193255 4.358777 4.227070 0.000000 3.048271 4.593359 2.405956 3.835405 9.487046 7.623258 2.621950 8.200180 3.444206 5.810931 2.159906 6.130824 3.917603 7.530989 6.980082 1.092658 3.451448 2.189876 8.494076 8.234198 5.537049 5.011237 7.028215 0.000000 3.030274 4.633058 6.056689 6.150563 7.496504 5.800082 5.395375 6.354925 3.444352 5.050468 3.912888 4.913103 2.170185 5.955369 6.174356 3.439548 1.093308 2.182910 6.947277 7.028506 4.369430 2.490144 6.572051 4.360239 0.000000 10.343902 5.330691 9.037569 7.635345 2.435745 3.978143 8.005588 2.697511 6.254568 3.918500 7.519201 3.455974 6.283032 2.170486 3.455399 8.593674 7.531665 8.590513 1.092411 2.198199 4.335778 5.527606 4.376887 9.544436 7.817435 0.000000 10.341539 4.558462 8.418451 6.541163 4.852229 5.776356 7.247686 4.668305 5.782384 3.428969 6.990927 3.936737 6.116931 3.416112 2.169874 8.240829 7.504075 8.452309 2.173060 1.094050 5.028956 5.475658 2.525511 9.146297 7.964911 2.537727 0.000000 C12H7BrN2O5 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 0 332.04279999999983 AuxInfo=1/0/N:20,19,15,17,13,16,12,18,14,10,11,9,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s2;s7s9;s10;s9;s8s12;s10;s11;s13;s1s16s17;s14;s15s19;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3942433 0.1253252 0.1041722 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= 8911 NPrTT= 46482 LenC2= 7814 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 5.07D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -958.585248661424 -958.768657953482 -0.183409292058 -959.055529384685 -0.286871431203 -958.086370758119 0.969158626566 -959.042383439749 -0.956012681630 -959.103997563318 -0.061614123570 -959.121030785930 -0.017033222612 -959.133620796727 -0.012590010797 -959.135351170206 -0.001730373478 -959.135706570185 -0.000355399979 -959.135717531055 -0.000010960870 -959.135719394662 -0.000001863608 -959.135719718486 -0.000000323824 -959.135719736293 -0.000000017807 -959.135719737343 -0.000000001050 -959.135719737704 -0.000000000361 -959.135719737748 -0.000000000045 -959.135719737736 0.000000000013 -959.135719738 18 9.461161318083e+02 -5.039322136893e+03 1.732536431897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794757. IVT= 160207 IEndB= 160207 NGot= 939524096 MDV= 669768080 LenX= 669768080 LenY= 669721414 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523607 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274642974. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.21D-14 1.19D-09 XBig12= 7.61D+02 1.22D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 1.26D+03 9.57D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 2.69D+00 3.62D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 6.73D-03 1.01D-02. 77 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 1.79D-06 1.06D-04. 25 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 1.17D-10 1.04D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 2.17D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 431 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.590 12.666 187.247 -29.679 -6.694 113.129 565.702 43.009 400.266 -122.719 -34.762 247.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971.900S 2018-02-10T15:36:00.000+01:00 -18.85281 -18.81793 -18.81770 -18.81419 -18.81188 -14.22851 -14.22638 -10.03158 -10.02013 -10.00464 -10.00017 -9.99971 -9.96648 -9.96574 -9.96308 -9.96238 -9.95757 -9.95700 -9.95664 -1.12747 -1.12361 -1.03898 -0.97247 -0.96730 -0.85281 -0.83912 -0.79322 -0.76517 -0.76092 -0.73645 -0.71030 -0.67536 -0.66443 -0.62744 -0.59717 -0.57157 -0.55909 -0.53663 -0.50868 -0.49689 -0.49333 -0.48598 -0.48079 -0.47753 -0.47170 -0.46126 -0.44867 -0.44451 -0.44195 -0.43569 -0.40716 -0.40120 -0.38545 -0.38200 -0.37357 -0.36680 -0.35556 -0.34515 -0.30198 -0.28965 -0.28598 -0.28123 -0.28016 -0.27934 -0.27366 -0.26860 -0.26298 -0.25554 -0.24753 -0.23640 -0.15600 -0.14983 -0.09493 -0.07931 -0.07645 -0.07130 -0.06527 0.00593 0.02896 0.03071 0.03610 0.04528 0.05104 0.06008 0.06757 0.09087 0.09930 0.10293 0.11325 0.11586 0.12257 0.12974 0.13725 0.14111 0.14970 0.17088 0.17729 0.18500 0.19155 0.19833 0.21090 0.21390 0.23346 0.23989 0.24999 0.25802 0.26559 0.28276 0.28659 0.28884 0.29085 0.29936 0.31006 0.31430 0.31901 0.32375 0.33104 0.33771 0.34057 0.34387 0.34941 0.35352 0.36004 0.36374 0.37372 0.37784 0.38051 0.38506 0.39449 0.40328 0.40991 0.42596 0.44123 0.44247 0.46570 0.47961 0.48111 0.49507 0.49950 0.51102 0.51533 0.52471 0.53633 0.54770 0.55244 0.56457 0.57152 0.57625 0.59542 0.60463 0.61433 0.61939 0.64679 0.65124 0.66124 0.67375 0.67802 0.70110 0.70828 0.72127 0.72901 0.75204 0.77708 0.79145 0.80617 0.81589 0.86493 0.87184 0.88521 0.90765 0.92125 0.93087 0.93939 0.95445 0.96176 0.98134 0.99193 1.03243 1.04511 1.08631 1.13157 1.15205 1.19905 1.23579 1.24774 1.28395 1.33577 1.35460 1.39111 1.42355 1.53213 1.55245 1.70004 1.72446 1.79052 7.53624 22.20391 22.24817 22.47475 22.49136 22.51379 22.53137 22.59284 22.61205 22.62483 22.64678 22.72119 22.72442 31.31955 31.32536 41.43170 41.43859 41.51958 41.53420 41.54658 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 Br O O O O O N N C C C C C C C C C C C C H H H H H H H 0.056822 -0.260360 -0.197064 -0.167299 -0.195271 -0.200180 0.012177 0.023424 0.253457 0.385094 0.249444 -0.473449 -0.312849 0.400292 -0.377410 -0.259849 -0.167367 -0.235440 -0.375761 -0.154732 0.322358 0.282547 0.279241 0.305526 0.263904 0.293309 0.249439 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 O N N C C C C C C C C C C C C 0.056822 -0.260360 -0.197064 -0.167299 -0.195271 -0.200180 0.012177 0.023424 0.253457 0.385094 0.249444 -0.151091 -0.030303 0.400292 -0.098169 0.045677 0.096537 -0.235440 -0.082452 0.094706 0.00000 3.46598205e-01 -2.26964177e-01 -1.91680706e+00 2.79589830e+02 1.26658466e+01 1.87247104e+02 -2.96790055e+01 -6.69380849e+00 1.13129183e+02 -5.3135 -0.0009 -0.0008 -0.0007 2.8539 4.4617 21.2925 25.1785 34.9658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1878 25.1043 34.9414 41.7922 61.0358 95.0048 136.6783 142.0945 167.2903 179.2544 194.8387 219.8418 282.4615 302.3048 327.9798 347.9915 377.4139 409.5261 422.8209 430.5324 493.7639 506.3732 516.8160 546.6234 604.7954 625.0391 648.2896 663.7396 671.6658 681.5674 704.4967 726.0616 741.8273 780.4982 813.3474 823.0907 831.3504 905.8980 911.4890 919.8983 937.7386 962.7335 987.1668 996.1225 1061.7968 1074.5442 1079.4185 1081.7392 1154.7534 1166.6732 1175.4727 1200.0566 1214.8940 1232.5288 1253.3875 1280.0916 1350.1080 1373.1986 1376.8407 1397.4546 1401.3949 1438.6030 1455.4665 1466.9865 1567.8224 1589.4098 1591.4849 1614.0786 3160.4722 3161.8538 3179.6061 3181.3661 3181.8905 3187.4229 3194.3189 8.7382 8.8957 12.8133 14.6038 11.1532 7.6810 14.1807 5.9486 6.0252 6.9222 11.1340 6.5235 8.0847 7.4596 9.6451 8.0615 8.9674 7.1410 4.0267 3.4011 7.5658 4.1605 5.7634 6.8446 6.4425 6.6124 7.6505 5.3934 4.7878 4.9641 4.6787 6.5010 6.8941 9.4578 1.4572 1.4190 8.1716 2.1772 2.2784 1.5227 1.3999 1.3420 6.1938 1.3420 3.0599 1.8179 2.9910 1.5125 1.5863 1.2017 2.5436 10.3341 10.7289 4.1820 1.4101 1.3599 4.3097 11.1915 10.6032 7.2828 5.9324 3.3202 2.5451 2.6775 8.5779 6.8677 7.2039 7.6340 1.0886 1.0888 1.0929 1.0948 1.0959 1.0930 1.0975 0.0023 0.0033 0.0092 0.0150 0.0245 0.0408 0.1561 0.0708 0.0993 0.1310 0.2490 0.1858 0.3800 0.4017 0.6113 0.5752 0.7526 0.7056 0.4241 0.3714 1.0868 0.6285 0.9070 1.2050 1.3884 1.5220 1.8944 1.3999 1.2726 1.3586 1.3681 2.0192 2.2353 3.3946 0.5680 0.5664 3.3276 1.0527 1.1153 0.7592 0.7253 0.7329 3.5562 0.7846 2.0325 1.2367 2.0533 1.0428 1.2463 0.9637 2.0708 8.7685 9.3300 3.7431 1.3051 1.3129 4.6284 12.4339 11.8428 8.3796 6.8644 4.0485 3.1765 3.3950 12.4229 10.2219 10.7503 11.7179 6.4067 6.4132 6.5101 6.5285 6.5370 6.5428 6.5982 0.5419 3.0633 1.1833 0.1954 0.6289 0.6341 2.5981 0.3468 0.3923 1.0064 4.0589 1.7802 3.0810 2.3559 1.7526 0.5194 1.3104 1.8069 1.5573 1.6535 6.8489 19.8569 6.4813 3.6249 9.1074 12.3952 2.1062 17.6073 13.3303 13.2170 35.3345 5.5742 20.3817 41.4635 41.2942 42.3836 18.0087 21.0722 16.4333 17.1912 8.4497 0.4657 2.2944 1.6779 41.1077 5.4950 78.9148 23.7054 3.2876 5.0795 14.8527 417.8336 236.1864 304.8811 49.5032 39.3741 11.5502 93.0663 90.8933 5.7775 24.0772 15.0515 504.1981 40.8815 23.9686 18.1795 18.5127 41.0418 9.2165 2.1714 4.7893 0.6028 1.5657 7.7407 4.0459 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.05 -0.04 0.09 -0.01 0.04 -0.22 0.18 -0.08 0.08 0.00 0.01 -0.08 -0.16 -0.01 0.13 -0.25 -0.07 -0.17 0.07 -0.03 -0.02 -0.17 -0.02 -0.01 0.00 0.03 -0.15 -0.01 0.05 -0.08 0.04 0.00 -0.06 -0.08 0.01 -0.11 -0.03 0.05 -0.19 -0.08 0.02 0.02 0.08 0.10 0.07 0.05 -0.02 0.01 -0.02 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