Gaussian 09 GINC-KIMIK2032 CBGUSER 000283117 EM64L-G09RevD.01 30-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 278.0598999999998 0 1 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3002.inp" -scrdir="/scratch/" chk=000283117.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 000283117 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 79 16 14 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 17 17 17 14 16 10 16 26 5 6 10 8 9 7 18 19 8 20 21 11 12 14 13 15 22 13 23 24 15 25 17 27 28 29 1.9127 1.2134 1.4291 1.4144 1.0211 1.4266 1.5087 1.3834 1.4366 1.4022 1.5648 1.1039 1.1039 1.5066 1.1043 1.1043 1.3672 1.4306 1.4315 1.4394 1.4337 1.0863 1.3745 1.0919 1.099 1.3751 1.0918 1.5042 1.0979 1.1043 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 5 5 6 4 4 8 4 4 4 7 7 18 6 6 6 8 8 20 5 5 7 5 5 12 3 3 4 8 8 15 9 9 13 10 10 12 1 1 9 11 11 14 2 2 3 16 16 16 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 16 26 26 6 10 10 8 9 9 7 18 19 18 19 19 8 20 21 20 21 21 7 11 11 12 14 14 4 13 13 15 22 22 13 23 23 12 24 24 9 15 15 14 25 25 3 17 17 27 28 29 28 29 29 126.4854 115.1388 118.3758 108.4244 118.3331 133.2425 112.133 124.1663 123.7007 105.5937 111.3334 111.3329 110.5777 110.5774 107.4689 105.6004 111.0412 111.0409 111.2323 111.2317 106.7722 108.2484 119.1458 132.6058 116.0334 115.0879 128.8787 119.3972 121.9986 118.6042 118.6715 122.4626 118.8659 120.7343 119.2349 120.0308 122.1287 118.1644 119.7069 118.9119 119.1798 121.9083 121.4858 117.5912 120.923 122.797 123.7371 113.4659 112.5958 109.5459 112.7487 106.6711 108.2429 106.6945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 26 26 10 10 26 26 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 9 9 4 4 8 8 4 4 4 18 18 18 19 19 19 6 6 20 20 21 21 5 5 7 7 5 5 14 14 5 5 12 12 3 3 4 4 8 8 22 22 9 9 23 23 1 1 9 9 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 10 10 10 16 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17 4 13 4 13 2 17 2 17 8 9 8 9 7 18 19 7 18 19 3 13 3 13 7 11 7 11 12 14 12 14 8 20 21 8 20 21 8 20 21 5 11 5 11 5 11 15 22 15 22 13 23 13 23 1 15 1 15 12 24 12 24 14 25 14 25 10 24 10 24 11 25 11 25 27 28 29 27 28 29 -179.9868 0.0159 -0.0135 179.9893 0.0172 179.9831 -179.9554 0.0105 -0.0002 -179.9999 179.9993 -0.0004 0.0007 120.0504 -120.0484 -179.9987 -59.949 59.9522 -179.9964 0.0009 0.0029 -179.9998 -0.0004 179.9995 179.9993 -0.0007 -0.0003 179.9998 179.9999 0.0 -0.0009 -120.6829 120.6803 -120.5459 118.772 0.1353 120.5434 -0.1386 -118.7754 0.0008 -179.9991 120.5581 -59.4418 -120.5557 59.4444 0.0008 -179.9995 -179.9993 0.0004 0.0006 179.9999 -179.9995 -0.0002 179.9988 0.0006 -0.001 -179.9993 179.9966 -0.0036 -0.0007 179.9991 -0.0003 -179.9991 -179.9999 0.0012 -0.0001 -179.9999 -179.9994 0.0008 -179.9988 0.0 -0.0005 179.9983 117.685 -0.836 -119.4829 -62.2806 179.1985 60.5516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 39999 LenC2= 7249 LenP2D= 24340. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 2.00D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00707 0.01041 0.01306 0.01329 0.01395 0.01404 0.01501 0.01554 0.01722 0.01757 0.01822 0.01910 0.01946 0.01985 0.02055 0.02060 0.02132 0.02156 0.02263 0.03824 0.03996 0.05667 0.05990 0.07062 0.07476 0.08208 0.08242 0.08380 0.10622 0.13917 0.15172 0.16000 0.16000 0.16000 0.16003 0.16003 0.16045 0.18184 0.21054 0.22523 0.22668 0.22778 0.23340 0.24507 0.24704 0.24759 0.24899 0.25000 0.25157 0.26300 0.30227 0.31040 0.31688 0.33199 0.33213 0.33217 0.33258 0.33309 0.33453 0.33928 0.33989 0.34238 0.34598 0.34659 0.35276 0.36025 0.38154 0.38420 0.38654 0.39539 0.40560 0.41438 0.43504 0.44150 0.47374 0.48469 0.48796 0.50913 0.53480 0.87408 RFO step: Lambda=-4.64164539D-07. 1 2 0.00078871 0.00000097 0.00000067 0.00000022 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 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 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 3.72079 2.38956 2.69074 2.64654 1.93272 2.68220 2.88974 2.65173 2.69445 2.70667 2.98475 2.09420 2.09421 2.88632 2.08937 2.08937 2.63457 2.70752 2.71082 2.72799 2.71748 2.06965 2.64523 2.06819 2.06277 2.64509 2.06741 2.89167 2.08993 2.07700 2.08986 2.25621 2.00812 2.01886 1.90602 2.08080 2.29637 1.95865 2.15579 2.16875 1.82693 1.95285 1.95286 1.93284 1.93284 1.86694 1.83238 1.93927 1.93926 1.94559 1.94559 1.86347 1.90079 2.07278 2.30961 2.02579 2.00342 2.25398 2.07211 2.14232 2.06875 2.07811 2.12910 2.07598 2.11291 2.08739 2.08288 2.12233 2.05876 2.10209 2.08710 2.06693 2.12915 2.11417 2.08212 2.08690 2.16169 2.14155 1.97995 1.94188 1.89412 1.94402 1.89697 1.88814 1.89776 -3.14128 0.00032 -0.00025 3.14135 -0.00137 3.13963 3.14079 -0.00140 -0.00001 -3.14158 -3.14158 0.00004 0.00000 2.09417 -2.09417 3.14157 -1.04745 1.04740 3.14154 -0.00006 -0.00002 3.14157 0.00001 -3.14157 3.14158 0.00000 0.00000 3.14157 -3.14157 0.00000 0.00001 -2.10552 2.10553 -2.10748 2.07017 -0.00196 2.10751 0.00198 -2.07015 -0.00001 3.14157 2.10134 -1.04026 -2.10135 1.04024 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14154 -3.14158 -0.00002 3.14159 0.00000 -0.00003 3.14157 -3.14156 0.00016 0.00004 -3.14142 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14146 -3.14156 -0.00010 3.14159 0.00000 -0.00001 3.14159 2.06858 -0.01774 -2.10635 -1.07242 3.12444 1.03584 0.00003 0.00005 0.00020 -0.00013 -0.00002 0.00012 -0.00002 0.00000 0.00005 0.00000 0.00006 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00004 0.00013 0.00004 0.00006 0.00003 0.00001 -0.00008 0.00002 0.00000 0.00004 0.00002 -0.00006 0.00002 0.00005 0.00001 -0.00002 -0.00008 0.00010 -0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00008 0.00010 0.00010 -0.00004 0.00010 -0.00005 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -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 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00004 0.00004 -0.00027 0.00000 0.00007 -0.00007 -0.00019 -0.00002 0.00007 -0.00009 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00014 -0.00008 -0.00007 0.00001 -0.00006 -0.00008 -0.00015 -0.00002 0.00003 -0.00005 -0.00004 -0.00016 -0.00006 -0.00007 -0.00006 -0.00026 -0.00008 0.00034 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00005 0.00005 -0.00010 -0.00010 0.00007 0.00004 -0.00012 -0.00012 0.00008 0.00008 0.00002 -0.00002 0.00006 -0.00004 -0.00007 -0.00009 0.00016 0.00000 0.00000 0.00000 -0.00004 -0.00017 0.00021 0.00003 0.00000 -0.00002 0.00005 -0.00006 0.00001 0.00006 -0.00012 0.00006 0.00002 0.00012 -0.00014 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0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00255 -0.00228 -0.00210 0.00051 0.00077 0.00096 0.00011 0.00009 0.00055 -0.00052 -0.00004 0.00036 -0.00014 -0.00011 0.00014 0.00002 0.00019 -0.00002 -0.00002 -0.00020 0.00001 0.00001 -0.00001 0.00028 0.00002 0.00016 0.00000 -0.00001 -0.00027 0.00006 0.00002 0.00005 0.00003 -0.00034 0.00002 0.00015 0.00000 -0.00014 -0.00063 0.00076 -0.00020 -0.00005 0.00025 0.00007 0.00005 -0.00012 0.00015 -0.00006 -0.00006 -0.00004 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00005 0.00005 -0.00013 -0.00002 0.00017 -0.00014 -0.00018 -0.00003 0.00021 -0.00009 0.00006 0.00003 -0.00010 -0.00030 0.00039 0.00016 -0.00012 -0.00004 0.00000 -0.00015 0.00015 -0.00011 0.00000 0.00011 -0.00003 0.00017 -0.00015 -0.00009 -0.00058 0.00067 0.00082 -0.00055 0.00085 -0.00046 -0.00035 -0.00038 0.00020 0.00028 -0.00009 -0.00002 0.00136 -0.00161 0.00166 -0.00132 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00009 0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00009 0.00002 -0.00005 0.00009 0.00002 -0.00005 0.00010 -0.00001 0.00001 0.00004 0.00005 -0.00006 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00011 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00276 -0.00234 -0.00204 0.00018 0.00059 0.00089 3.72090 2.38965 2.69130 2.64602 1.93269 2.68257 2.88959 2.65162 2.69460 2.70669 2.98494 2.09418 2.09419 2.88612 2.08938 2.08937 2.63457 2.70780 2.71084 2.72815 2.71748 2.06964 2.64495 2.06825 2.06279 2.64514 2.06744 2.89133 2.08996 2.07714 2.08986 2.25607 2.00749 2.01962 1.90582 2.08075 2.29662 1.95872 2.15584 2.16862 1.82708 1.95279 1.95280 1.93280 1.93281 1.86697 1.83239 1.93929 1.93928 1.94564 1.94564 1.86334 1.90077 2.07295 2.30947 2.02561 2.00339 2.25419 2.07202 2.14238 2.06878 2.07801 2.12880 2.07637 2.11307 2.08727 2.08284 2.12233 2.05861 2.10225 2.08699 2.06694 2.12926 2.11414 2.08229 2.08675 2.16160 2.14097 1.98061 1.94270 1.89357 1.94487 1.89652 1.88779 1.89738 -3.14108 0.00060 -0.00035 3.14133 0.00000 3.13801 -3.14073 -0.00271 0.00001 -3.14158 -3.14158 0.00002 -0.00002 2.09416 -2.09422 3.14157 -1.04744 1.04737 -3.14155 -0.00004 0.00005 3.14156 0.00001 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00002 -2.10558 2.10562 -2.10746 2.07012 -0.00187 2.10753 0.00193 -2.07005 -0.00002 3.14158 2.10138 -1.04021 -2.10141 1.04019 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14155 3.14159 -0.00002 3.14159 0.00000 -0.00002 3.14157 3.14154 0.00005 0.00003 -3.14146 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14149 -3.14157 -0.00008 -3.14159 0.00000 0.00000 3.14159 2.06583 -0.02009 -2.10839 -1.07224 3.12503 1.03673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000036 0.005200 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.181168e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 17 17 17 14 16 10 16 26 5 6 10 8 9 7 18 19 8 20 21 11 12 14 13 15 22 13 23 24 15 25 17 27 28 29 1.969 1.2645 1.4239 1.4005 1.0228 1.4194 1.5292 1.4032 1.4258 1.4323 1.5795 1.1082 1.1082 1.5274 1.1056 1.1056 1.3942 1.4328 1.4345 1.4436 1.438 1.0952 1.3998 1.0944 1.0916 1.3997 1.094 1.5302 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 16 5 5 6 4 4 8 4 4 4 7 7 18 6 6 6 8 8 20 5 5 7 5 5 12 3 3 4 8 8 15 9 9 13 10 10 12 1 1 9 11 11 14 2 2 3 16 16 16 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 16 26 26 6 10 10 8 9 9 7 18 19 18 19 19 8 20 21 20 21 21 7 11 11 12 14 14 4 13 13 15 22 22 13 23 23 12 24 24 9 15 15 14 25 25 3 17 17 27 28 29 28 29 29 129.271 115.0568 115.6722 109.2071 119.2208 131.5721 112.2224 123.5175 124.2601 104.6752 111.8898 111.8907 110.7435 110.7435 106.9679 104.9879 111.112 111.1112 111.4741 111.4742 106.769 108.9073 118.7618 132.3308 116.0693 114.7873 129.1434 118.7232 122.7459 118.5309 119.0667 121.9884 118.9449 121.0609 119.5989 119.3402 121.6006 117.9584 120.441 119.582 118.4266 121.9914 121.1328 119.2966 119.5706 123.8558 122.7016 113.4427 111.2615 108.525 111.3841 108.6885 108.1824 108.7338 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 16 26 26 10 10 26 26 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 9 9 4 4 8 8 4 4 4 18 18 18 19 19 19 6 6 20 20 21 21 5 5 7 7 5 5 14 14 5 5 12 12 3 3 4 4 8 8 22 22 9 9 23 23 1 1 9 9 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 10 10 10 10 16 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 4 13 4 13 2 17 2 17 8 9 8 9 7 18 19 7 18 19 3 13 3 13 7 11 7 11 12 14 12 14 8 20 21 8 20 21 8 20 21 5 11 5 11 5 11 15 22 15 22 13 23 13 23 1 15 1 15 12 24 12 24 14 25 14 25 10 24 10 24 11 25 11 25 27 28 29 27 28 -179.982 0.0184 -0.0144 179.9859 -0.0784 179.8873 -180.0457 -0.0801 -0.0006 -179.9991 -179.9992 0.0023 0.0001 119.9869 -119.987 179.9985 -60.0147 60.0114 -180.003 -0.0033 -0.0012 179.9984 0.0008 -179.9987 179.9993 -0.0002 -0.0002 179.9984 -179.9985 0.0001 0.0003 -120.6376 120.6379 -120.7499 118.6122 -0.1123 120.7515 0.1135 -118.611 -0.0007 179.9988 120.3979 -59.6027 -120.3983 59.6011 0.0 -180.0001 180.0006 0.0005 -0.0008 179.9972 180.0008 -0.0011 179.9998 0.0002 -0.0018 179.9986 180.0021 0.0094 0.0024 -179.9902 0.0003 -179.9999 180.0004 0.0003 -0.0003 179.9922 -179.9983 -0.0059 -180.0 0.0001 -0.0004 179.9997 118.5211 -1.0166 -120.6848 -61.445 179.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.0598999999998 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.340056 0.000000 6.993643 2.309096 0.000000 5.389713 4.294487 2.428440 0.000000 4.168316 5.242359 3.725953 1.426597 0.000000 6.549645 5.335266 3.121991 1.508747 2.381601 0.000000 6.198941 6.687359 4.588368 2.448322 2.385235 1.564821 0.000000 4.720193 6.567044 4.802083 2.375571 1.436611 2.446769 1.506637 0.000000 2.890475 5.233124 4.300334 2.499603 1.402169 3.735935 3.736734 2.503057 0.000000 5.596960 2.924263 1.429129 1.383446 2.412975 2.655214 3.821441 3.658183 2.871206 0.000000 4.208236 7.656325 6.065430 3.646578 2.417916 3.802254 2.632127 1.367207 2.880619 4.819228 0.000000 3.302100 4.113974 3.770535 2.833195 2.402848 4.314185 4.757751 3.761211 1.430646 2.462855 4.303889 0.000000 4.676246 2.807914 2.508859 2.427451 2.749638 3.902711 4.781163 4.181020 2.438457 1.439399 5.059161 1.374538 0.000000 1.912660 6.610773 5.721474 3.745995 2.391105 4.737420 4.287985 2.808069 1.431492 4.293554 2.450749 2.582018 3.802859 0.000000 2.848509 7.658169 6.442704 4.174476 2.754782 4.766274 3.880447 2.409540 2.453805 5.061198 1.433750 3.813715 4.884948 1.375147 0.000000 7.710258 1.213360 1.414393 3.766331 4.950716 4.533505 6.000295 6.135301 5.266530 2.539051 7.347173 4.408273 3.034037 6.694548 7.575393 0.000000 9.188591 2.400427 2.440778 4.848139 6.166636 5.251328 6.804337 7.205789 6.655427 3.820008 8.494241 5.888323 4.518181 8.086706 8.873832 1.504174 0.000000 7.232435 5.423386 3.186409 2.169468 3.139780 1.103862 2.209395 3.202838 4.429342 3.033781 4.508438 4.892939 4.344878 5.454015 5.488532 4.522567 5.052777 0.000000 7.232410 5.423148 3.186477 2.169465 3.139766 1.103866 2.209393 3.202819 4.429328 3.033793 4.508412 4.892929 4.344878 5.453998 5.488509 4.522526 5.052663 1.780057 0.000000 6.754160 7.337166 5.209993 3.210101 3.146689 2.215616 1.104284 2.166669 4.432549 4.534418 3.006597 5.477456 5.509074 4.865875 4.317847 6.608075 7.324824 2.945285 2.349284 0.000000 6.754144 7.337322 5.209939 3.210081 3.146670 2.215613 1.104286 2.166664 4.432524 4.534388 3.006602 5.477429 5.509044 4.865854 4.317839 6.608089 7.324897 2.349283 2.945300 1.772760 0.000000 5.023534 8.662942 6.957012 4.529903 3.425914 4.395070 2.976436 2.154943 3.966030 5.783546 1.086332 5.390199 6.119886 3.416830 2.177059 8.283605 9.356917 5.033083 5.033055 3.106155 3.106177 0.000000 2.882912 4.523623 4.648471 3.924933 3.398369 5.404297 5.780351 4.669655 2.182834 3.449821 4.997034 1.091877 2.140975 2.866977 4.227407 5.058358 6.562263 5.969527 5.969517 6.478563 6.478533 6.067407 0.000000 5.290420 2.059182 2.726292 3.410937 3.848613 4.819384 5.823552 5.279090 3.434423 2.184734 6.143310 2.143465 1.099019 4.716106 5.886342 2.693639 4.184220 5.161654 5.161655 6.535118 6.535088 7.209850 2.465636 0.000000 2.960966 8.679167 7.529231 5.264625 3.846403 5.796397 4.781809 3.381229 3.446951 6.139990 2.167399 4.724766 5.883850 2.150827 1.091778 8.642566 9.956790 6.501401 6.501370 5.116153 5.116156 2.463910 4.972253 6.844393 0.000000 7.639456 3.196558 1.021119 2.557467 3.976491 2.708742 4.267203 4.799939 4.822715 2.079654 6.138945 4.540519 3.390498 6.193689 6.730059 2.101421 2.544590 2.605585 2.605554 4.808890 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0.26243 -0.07827 -0.17655 -0.48393 -0.38705 0.27814 0.20527 -0.10971 -0.00861 0.01419 -0.13543 0.03426 -0.02908 -0.10962 -0.00866 0.00190 -0.01438 0.00904 -0.12496 -0.01495 0.00807 -0.00685 0.00286 -0.00793 0.01187 0.01539 0.00115 -0.00693 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21200 0.79165 1.32626 0.99366 1.35489 0.49463 0.21378 0.55114 0.02461 0.01145 0.02157 1.13242 0.85926 0.97074 0.83768 1.33305 1.07210 1.01488 0.42944 0.19468 0.37198 1.15916 0.83111 0.82214 0.75315 0.96509 0.98138 1.16741 0.11220 0.17464 0.49758 1.17427 0.81373 0.74899 0.38832 0.92645 0.89682 0.80223 0.02271 -0.06867 0.22184 1.17431 0.81358 0.75277 0.49099 0.91983 0.93093 0.78165 0.10319 -0.01214 0.22561 1.17424 0.81417 0.72072 0.65645 0.88101 0.87289 0.92900 0.16866 0.10628 0.23401 1.17424 0.81416 0.72176 0.65552 0.84332 0.90527 0.93460 0.11543 0.14791 0.24292 1.17436 0.81377 0.76010 0.35083 0.94272 0.89441 0.76637 -0.11219 -0.14442 0.20524 1.17427 0.81377 0.75530 0.38477 0.91336 0.92897 0.79950 -0.25643 -0.33501 0.18324 1.17433 0.81390 0.75702 0.36969 0.82240 0.94812 0.82194 -0.07229 -0.14652 0.19434 1.17431 0.81405 0.74660 0.56541 0.94432 0.91493 0.78517 0.09671 0.16900 0.24593 1.17434 0.81394 0.75001 0.55973 0.91965 0.94713 0.76365 0.10406 0.14161 0.24387 1.17433 0.81399 0.75109 0.55561 0.96511 0.91113 0.75690 0.07727 0.12727 0.23924 1.17443 0.81384 0.73835 0.74285 0.92888 0.79493 0.84019 0.11964 -0.00074 0.28891 1.17435 0.81406 0.75391 0.49964 0.94672 0.90520 0.77639 0.15456 -0.04947 0.22512 1.17451 0.81414 0.79511 0.21494 0.89151 0.87268 0.73919 0.06520 0.04898 0.15090 1.17415 0.81428 0.72490 0.72040 0.89417 0.93315 0.93051 0.18311 0.24336 0.20644 0.51299 0.25025 0.51298 0.25025 0.51185 0.24958 0.51185 0.24958 0.51933 0.22897 0.51334 0.23529 0.50126 0.19196 0.51450 0.24451 0.49911 0.18238 0.50768 0.24938 0.50337 0.23024 0.50790 0.25009 1.7447 -6.1654 0.0024 6.4075 -99.5711 -104.1415 -111.1951 -6.7509 0.0082 -0.0041 5.3982 0.8277 -6.2258 -6.7509 0.0082 -0.0041 109.2245 -89.1668 0.0402 16.5315 -96.3552 0.0405 36.4120 -28.8178 -0.0309 -0.0220 -4695.5418 -1986.7766 -144.1167 180.1136 0.0139 268.5488 0.1325 0.2027 0.0745 -1258.1564 -902.8668 -370.6918 -0.1594 -0.1562 96.2573 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 0 278.0598999999998 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.560894 0.000000 7.079730 2.352342 0.000000 5.465167 4.390548 2.432476 0.000000 4.256552 5.367409 3.730680 1.419361 0.000000 6.660857 5.391189 3.103995 1.529182 2.404386 0.000000 6.309501 6.774623 4.584608 2.461070 2.403599 1.579460 0.000000 4.807137 6.668871 4.791301 2.361868 1.425844 2.464823 1.527375 0.000000 2.953527 5.378761 4.319161 2.512222 1.432308 3.784487 3.787792 2.526639 0.000000 5.683718 3.006704 1.423880 1.403237 2.434802 2.674924 3.850569 3.669316 2.895458 0.000000 4.273843 7.791691 6.080456 3.656083 2.426867 3.846936 2.672912 1.394155 2.903241 4.851694 0.000000 3.365090 4.270000 3.794427 2.847593 2.430634 4.354157 4.802271 3.779482 1.432760 2.482150 4.327931 0.000000 4.764151 2.930513 2.516957 2.447058 2.785797 3.933876 4.824632 4.205776 2.466124 1.443588 5.100734 1.399794 0.000000 1.968958 6.765460 5.741857 3.757244 2.414984 4.788083 4.341536 2.839110 1.434506 4.320322 2.471543 2.589494 3.835438 0.000000 2.908592 7.820811 6.471280 4.192380 2.778870 4.819453 3.928871 2.441230 2.478826 5.102098 1.438029 3.843433 4.936116 1.399723 0.000000 7.856978 1.264503 1.400489 3.777149 4.981068 4.493581 5.985087 6.136577 5.328643 2.552123 7.382175 4.491905 3.093963 6.761469 7.641008 0.000000 9.345563 2.455861 2.451127 4.843996 6.178765 5.164288 6.737395 7.174397 6.716453 3.840886 8.499547 5.985503 4.596121 8.149281 8.921635 1.530204 0.000000 7.348350 5.460178 3.168976 2.197753 3.168027 1.108204 2.227716 3.227546 4.482005 3.055706 4.559756 4.936579 4.376570 5.509737 5.547685 4.468042 4.942768 0.000000 7.348381 5.460386 3.168934 2.197766 3.168038 1.108207 2.227717 3.227559 4.482026 3.055703 4.559777 4.936607 4.376592 5.509765 5.547712 4.467863 4.941631 1.781308 0.000000 6.863641 7.419643 5.207444 3.225060 3.164606 2.230510 1.105646 2.189008 4.483056 4.564546 3.047982 5.522118 5.552935 4.919972 4.365590 6.588189 7.246701 2.963041 2.370221 0.000000 6.863632 7.419489 5.207464 3.225055 3.164609 2.230500 1.105646 2.189008 4.483053 4.564549 3.047975 5.522108 5.552926 4.919963 4.365581 6.588304 7.247462 2.370207 2.963027 1.774908 0.000000 5.095115 8.797786 6.973245 4.542951 3.438775 4.437083 3.009561 2.181950 3.997716 5.820432 1.095214 5.423144 6.168125 3.449090 2.189035 8.314029 9.348814 5.082088 5.082110 3.140960 3.140949 0.000000 2.944114 4.681857 4.672830 3.941779 3.432781 5.447535 5.832114 4.698183 2.190800 3.466636 5.030417 1.094437 2.158367 2.883375 4.267732 5.153075 6.680218 6.015437 6.015481 6.530905 6.530881 6.111024 0.000000 5.377018 2.193827 2.735523 3.423518 3.877200 4.837142 5.855786 5.295871 3.456779 2.180141 6.178872 2.167774 1.091570 4.746439 5.934584 2.776577 4.299197 5.178960 5.179029 6.567849 6.567801 7.251956 2.489141 0.000000 2.980779 8.839152 7.557736 5.285840 3.872898 5.859865 4.845977 3.427338 3.462495 6.178975 2.191918 4.742445 5.927220 2.160448 1.094028 8.708279 10.006746 6.571578 6.571607 5.183224 5.183214 2.503424 4.997062 6.884281 0.000000 7.714874 3.221926 1.022754 2.549596 3.963355 2.665327 4.238446 4.769650 4.831089 2.075325 6.135725 4.556764 3.397195 6.201094 6.740893 2.061177 2.499271 2.563695 2.563462 4.782246 4.782361 6.918204 5.516376 3.740351 7.834689 0.000000 9.690756 3.174428 2.763937 4.971056 6.334007 5.097243 6.657123 7.220474 6.988358 4.134718 8.567297 6.375123 5.027222 8.401032 9.084561 2.189062 1.105944 4.979392 4.642685 7.005679 7.232394 9.361131 7.128662 4.844994 10.171570 2.565382 0.000000 9.952977 2.562734 3.369211 5.800287 7.080894 6.230690 7.796109 8.154256 7.477457 4.675697 9.449256 6.594563 5.196114 8.909891 9.776740 2.149012 1.099099 6.014095 6.018417 8.316711 8.313585 10.335437 7.159941 4.687062 10.849275 3.568434 1.791677 0.000000 9.688402 3.187107 2.750519 4.953645 6.319411 5.071198 6.631950 7.201250 6.980355 4.124387 8.549798 6.373286 5.026171 8.392797 9.071967 2.190574 1.105907 4.618368 4.946796 7.202776 6.982093 9.341378 7.131114 4.850834 10.159477 2.539618 1.791493 1.792156 0.000000 0.6158905 0.1982181 0.1503849 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 39999 LenC2= 7244 LenP2D= 24228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 2.21D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -682.876901893704 -682.857496958614 0.019404935090 -683.083436630119 -0.225939671505 -683.098538168243 -0.015101538124 -683.180062348820 -0.081524180577 -683.183532783597 -0.003470434777 -683.184315478198 -0.000782694601 -683.184423840939 -0.000108362741 -683.184431366578 -0.000007525639 -683.184432270853 -0.000000904275 -683.184432316431 -0.000000045578 -683.184432320105 -0.000000003675 -683.184432320243 -0.000000000137 -683.184432320315 -0.000000000073 -683.184432320321 -0.000000000005 -683.184432320 15 6.716112967848e+02 -3.760890918578e+03 1.317923127872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.86421138e-01 -2.42566350e+00 9.24606877e-04 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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007674335 0.018978265 -0.000002420 0.002521772 0.072408313 0.000043329 -0.002748993 0.005196797 -0.000001521 -0.020076090 0.001542008 -0.000000204 0.001495082 -0.021803289 0.000001053 0.006390458 -0.006467591 0.000003415 -0.001087601 -0.009807467 0.000000313 0.024232981 0.005738995 -0.000001864 -0.002490149 0.013309848 -0.000001068 0.015955451 0.002686838 0.000024283 -0.014703032 0.004840033 -0.000000697 -0.018366377 0.006151390 -0.000003849 0.020748718 0.005970102 -0.000003523 0.012891927 0.002665632 0.000000925 -0.015790116 -0.013256039 0.000003911 -0.010123231 -0.068089726 -0.000111208 0.018878767 -0.000792982 -0.000020848 0.002065070 -0.002317827 -0.001328820 0.002064554 -0.002317497 0.001327491 -0.000083725 -0.001425225 0.000438399 -0.000083518 -0.001424901 -0.000437217 -0.004058998 -0.004392851 0.000000840 0.000433343 0.001780859 -0.000000213 -0.004610043 -0.004762132 0.000003402 -0.001276550 0.002940525 -0.000001172 0.002857404 -0.000159740 -0.000021575 -0.001973339 -0.003902755 0.003865553 -0.003291265 0.000783001 0.000033205 -0.002098164 -0.004072587 -0.003809919 0.072408313 0.013049942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.194029965712 -683.194039887107 -0.000009921395 -683.194035172990 0.000004714117 -683.194041560087 -0.000006387097 -683.194041729161 -0.000000169074 -683.194041743080 -0.000000013919 -683.194041746836 -0.000000003756 -683.194041747037 -0.000000000201 -683.194041747102 -0.000000000065 -683.194041747088 0.000000000014 -683.194041747 10 6.709390893924e+02 -3.739594736012e+03 1.307589483293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 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= 19110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746100 -14.052024 -10.016913 -9.962039 -9.960142 -9.927231 -9.926909 -9.922969 -9.922144 -9.920623 -9.919000 -9.917608 -9.915459 -9.912914 -9.910415 -9.907893 -0.959529 -0.872728 -0.819875 -0.773929 -0.753438 -0.729333 -0.701241 -0.670070 -0.665168 -0.655916 -0.599235 -0.586735 -0.552806 -0.542800 -0.514690 -0.502981 -0.462717 -0.438924 -0.434275 -0.433153 -0.417524 -0.414990 -0.397051 -0.391735 -0.376376 -0.368916 -0.364035 -0.358428 -0.353347 -0.352269 -0.338166 -0.331141 -0.325398 -0.317783 -0.303895 -0.302975 -0.275435 -0.267967 -0.250481 -0.236101 -0.213390 -0.211629 -0.185340 -0.075603 -0.057025 -0.042274 -0.024092 -0.010977 0.026331 0.046065 0.046744 0.059029 0.061381 0.074565 0.089307 0.094964 0.100815 0.113318 0.122310 0.127869 0.138376 0.142269 0.155806 0.163954 0.169429 0.171735 0.172119 0.176146 0.190428 0.202267 0.208422 0.215626 0.221413 0.235865 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15.956471 15.952857 15.957649 15.951979 15.953236 15.957326 15.955226 15.949860 15.955030 15.954914 15.954315 15.954305 2.462546 2.086563 1.476051 1.184105 1.520488 1.021155 1.575031 1.592179 1.577040 1.519533 1.582343 1.533771 1.416125 1.532409 1.540548 1.447677 1.412968 1.259061 1.471175 0.875342 1.440181 1.073376 1.311182 1.312636 1.465117 1.255506 1.044225 1.266401 0.982033 2.041912 1.197254 1.419109 1.414174 1.522997 1.303791 1.430104 1.023233 1.390971 0.775573 1.043196 1.368755 2.387383 1.384617 1.482419 1.663502 1.440293 1.825590 1.547035 1.232719 1.412445 0.331885 0.385724 0.534424 1.033205 1.260100 1.216790 1.226420 1.534788 1.303659 1.177998 1.109746 1.354329 1.298607 1.617267 1.255053 1.516819 1.372018 1.552190 1.561515 1.135938 1.258907 1.356167 1.252210 1.447125 1.390715 1.517480 1.679650 1.183566 1.646165 1.511477 1.211850 1.474529 1.830252 1.609652 1.222560 1.705091 1.316711 1.166528 1.729319 2.078281 1.713580 1.977685 2.009961 2.169189 1.361163 1.639908 1.397691 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21358 0.78600 1.31285 0.99304 1.35486 0.49613 0.23215 0.55840 0.02473 0.01182 0.02234 1.13252 0.85919 0.97394 0.86191 1.32815 1.03550 1.01401 0.44374 0.21585 0.38586 1.15915 0.83112 0.82355 0.74535 0.96991 0.98560 1.16340 0.09549 0.17715 0.48907 1.17431 0.81374 0.74800 0.41931 0.92319 0.88750 0.79838 0.01783 -0.06631 0.22327 1.17432 0.81360 0.75280 0.49013 0.92274 0.92311 0.78137 0.07432 -0.03423 0.22658 1.17428 0.81419 0.71957 0.67104 0.87690 0.86323 0.92614 0.17198 0.11027 0.23015 1.17427 0.81417 0.72124 0.66561 0.83474 0.89889 0.93452 0.11550 0.15120 0.23968 1.17439 0.81380 0.75813 0.38558 0.93396 0.88978 0.76277 -0.10395 -0.13789 0.20681 1.17431 0.81380 0.75473 0.40935 0.90975 0.91744 0.79746 -0.25164 -0.33458 0.18886 1.17434 0.81393 0.75696 0.37635 0.81791 0.94471 0.82009 -0.07643 -0.14879 0.19711 1.17435 0.81408 0.74679 0.57524 0.93298 0.91040 0.77928 0.09430 0.16066 0.25039 1.17437 0.81397 0.74991 0.57207 0.91041 0.94443 0.75969 0.10367 0.13834 0.24608 1.17436 0.81401 0.75182 0.56275 0.95489 0.90859 0.75447 0.09661 0.13082 0.24144 1.17451 0.81385 0.73904 0.75344 0.91570 0.77376 0.83290 0.09850 0.03846 0.28399 1.17439 0.81409 0.75498 0.51196 0.94297 0.89700 0.77122 0.15529 -0.05046 0.23141 1.17458 0.81418 0.79348 0.24513 0.87520 0.86383 0.72933 0.08553 0.04065 0.16468 1.17419 0.81430 0.72462 0.72711 0.89219 0.92255 0.92457 0.19031 0.23398 0.20099 0.51114 0.25331 0.51114 0.25332 0.51106 0.24996 0.51106 0.24995 0.51512 0.23878 0.51165 0.23513 0.50490 0.18814 0.51269 0.24538 0.49894 0.17628 0.50508 0.25745 0.50484 0.22413 0.50529 0.25880 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 Br O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.005885 -0.250678 -0.439782 0.060789 -0.124745 -0.557738 -0.549832 0.316629 0.620535 0.323815 -0.438471 -0.412933 -0.389757 -0.424156 -0.202853 0.213423 -0.804816 0.235556 0.235541 0.238981 0.238985 0.246100 0.253224 0.306952 0.241927 0.324776 0.237471 0.271027 0.235913 0.00000 5.10331953e-01 -2.57857179e+00 2.37325749e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2971 -6.5541 0.0060 6.6812 -103.0108 -104.3599 -111.7655 -7.9048 0.0284 0.0037 3.3680 2.0188 -5.3868 -7.9048 0.0284 0.0037 96.0707 -95.6051 0.0548 15.6093 -106.5826 0.1262 37.8429 -30.9456 -0.0257 -0.0006 -4911.6107 -2026.6768 -145.5633 179.6152 0.5940 294.9880 0.0448 0.6124 -0.0940 -1299.7981 -930.1470 -379.6252 -0.1767 -0.0142 105.2906 0 -683.1940417 4.662E-9 7.489E-5 2.5039896,1.5009506,-4.0049402,-5.8769952,0.0210802,0.0027819 C01 [X(C14H12Br1N1O1)] 0.510332 -2.5785718 0.0023733 @ 0.000001483 0.000034305 0.000000074 0.000022118 0.000048783 0.000042531 0.000393284 0.000028065 0.000007161 0.000202048 -0.000079699 0.000001575 -0.000040663 0.000072189 -0.000002346 -0.000010608 0.000042798 0.000001113 -0.000060496 0.000031954 -0.000000379 0.000013490 -0.000056739 -0.000000456 -0.000113911 -0.000055841 0.000000271 -0.000196316 0.000011911 0.000008187 -0.000061918 -0.000005284 0.000000319 0.000210352 -0.000008292 -0.000000942 -0.000102923 0.000115800 -0.000002841 -0.000023895 -0.000004453 0.000000705 -0.000003860 -0.000017355 -0.000000011 -0.000078338 -0.000163270 -0.000086699 -0.000245110 0.000073206 0.000013911 0.000003501 0.000003459 -0.000003336 0.000004035 0.000003233 0.000002953 -0.000008877 -0.000014401 -0.000003670 -0.000009004 -0.000014510 0.000003776 0.000016732 -0.000031977 -0.000000006 -0.000011862 0.000020711 -0.000000056 0.000014283 -0.000013148 0.000002008 -0.000013669 0.000013809 -0.000000068 -0.000092251 0.000004003 0.000003292 0.000079408 -0.000032572 -0.000002226 0.000043017 0.000030864 -0.000001542 0.000069953 -0.000037550 0.000016699 278.0598999999998 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000283117 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0598999999998 0 1 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3451.inp" -scrdir="/scratch/" chk=000283117-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 000283117 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 79 16 14 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000422 0.000084 0.030710 0.007013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.691357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.8721133736 195 451 195 59 59 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 29 29 29 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 0 278.0598999999998 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.560894 0.000000 7.079731 2.352343 0.000000 5.465168 4.390549 2.432476 0.000000 4.256552 5.367409 3.730680 1.419361 0.000000 6.660858 5.391189 3.103995 1.529182 2.404387 0.000000 6.309501 6.774623 4.584608 2.461070 2.403599 1.579461 0.000000 4.807137 6.668871 4.791301 2.361868 1.425844 2.464823 1.527375 0.000000 2.953528 5.378761 4.319161 2.512223 1.432308 3.784488 3.787792 2.526640 0.000000 5.683719 3.006703 1.423879 1.403238 2.434803 2.674925 3.850569 3.669317 2.895458 0.000000 4.273843 7.791691 6.080455 3.656083 2.426867 3.846936 2.672912 1.394155 2.903241 4.851695 0.000000 3.365091 4.270000 3.794426 2.847592 2.430634 4.354157 4.802271 3.779482 1.432760 2.482149 4.327931 0.000000 4.764152 2.930513 2.516956 2.447058 2.785797 3.933876 4.824632 4.205776 2.466124 1.443587 5.100734 1.399794 0.000000 1.968958 6.765460 5.741857 3.757244 2.414984 4.788084 4.341536 2.839110 1.434506 4.320322 2.471543 2.589495 3.835438 0.000000 2.908592 7.820811 6.471279 4.192380 2.778869 4.819453 3.928871 2.441229 2.478825 5.102098 1.438029 3.843433 4.936116 1.399722 0.000000 7.856978 1.264503 1.400489 3.777149 4.981068 4.493581 5.985087 6.136577 5.328643 2.552122 7.382175 4.491904 3.093962 6.761469 7.641008 0.000000 9.345564 2.455861 2.451128 4.843996 6.178766 5.164289 6.737395 7.174397 6.716453 3.840886 8.499547 5.985503 4.596121 8.149282 8.921635 1.530204 0.000000 7.348350 5.460178 3.168975 2.197753 3.168026 1.108204 2.227716 3.227546 4.482005 3.055706 4.559755 4.936578 4.376570 5.509736 5.547684 4.468042 4.942768 0.000000 7.348381 5.460386 3.168934 2.197766 3.168038 1.108206 2.227717 3.227560 4.482026 3.055703 4.559777 4.936606 4.376592 5.509765 5.547712 4.467863 4.941632 1.781308 0.000000 6.863642 7.419643 5.207444 3.225060 3.164606 2.230510 1.105646 2.189007 4.483056 4.564546 3.047982 5.522118 5.552935 4.919971 4.365590 6.588189 7.246701 2.963041 2.370221 0.000000 6.863632 7.419489 5.207464 3.225055 3.164609 2.230500 1.105646 2.189008 4.483053 4.564550 3.047974 5.522107 5.552926 4.919963 4.365581 6.588304 7.247463 2.370207 2.963027 1.774908 0.000000 5.095116 8.797786 6.973244 4.542951 3.438775 4.437083 3.009561 2.181949 3.997716 5.820432 1.095214 5.423144 6.168125 3.449090 2.189035 8.314029 9.348814 5.082088 5.082109 3.140960 3.140949 0.000000 2.944114 4.681857 4.672830 3.941779 3.432781 5.447535 5.832114 4.698183 2.190800 3.466636 5.030417 1.094438 2.158367 2.883375 4.267732 5.153074 6.680217 6.015436 6.015480 6.530905 6.530881 6.111024 0.000000 5.377018 2.193828 2.735524 3.423518 3.877200 4.837143 5.855787 5.295871 3.456778 2.180141 6.178872 2.167774 1.091569 4.746439 5.934584 2.776577 4.299198 5.178960 5.179030 6.567848 6.567801 7.251956 2.489140 0.000000 2.980780 8.839151 7.557735 5.285839 3.872897 5.859865 4.845976 3.427337 3.462494 6.178975 2.191917 4.742446 5.927220 2.160448 1.094028 8.708278 10.006745 6.571577 6.571606 5.183223 5.183213 2.503424 4.997063 6.884281 0.000000 7.714875 3.221926 1.022754 2.549596 3.963356 2.665327 4.238446 4.769651 4.831090 2.075326 6.135725 4.556764 3.397195 6.201095 6.740893 2.061177 2.499271 2.563696 2.563462 4.782246 4.782361 6.918204 5.516376 3.740352 7.834689 0.000000 9.690756 3.174428 2.763937 4.971056 6.334007 5.097243 6.657123 7.220473 6.988357 4.134717 8.567296 6.375121 5.027221 8.401031 9.084560 2.189062 1.105944 4.979392 4.642685 7.005678 7.232394 9.361130 7.128661 4.844994 10.171569 2.565381 0.000000 9.952978 2.562734 3.369211 5.800287 7.080894 6.230690 7.796109 8.154257 7.477458 4.675697 9.449255 6.594562 5.196114 8.909891 9.776739 2.149012 1.099099 6.014095 6.018418 8.316711 8.313585 10.335437 7.159941 4.687063 10.849275 3.568433 1.791677 0.000000 9.688403 3.187108 2.750519 4.953645 6.319412 5.071198 6.631950 7.201251 6.980355 4.124387 8.549798 6.373286 5.026171 8.392797 9.071967 2.190575 1.105907 4.618368 4.946796 7.202776 6.982093 9.341378 7.131114 4.850834 10.159477 2.539617 1.791492 1.792156 0.000000 C14H12BrNO 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 0 278.0598999999998 AuxInfo=1/0/N:17,7,11,6,12,15,13,16,8,9,4,14,10,5,1,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29BrO1NC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s5;s3s4;s8;s9;s10s12;s1s9;s11s14;s2s3;s16;s6;s6;s7;s7;s11;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6158904 0.1982181 0.1503849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 39999 LenC2= 7244 LenP2D= 24228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 2.21D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -682.895298885951 -682.821456364237 0.073842521715 -683.081711410171 -0.260255045934 -683.106751290836 -0.025039880665 -683.185237176663 -0.078485885827 -683.192681583156 -0.007444406493 -683.193863634226 -0.001182051070 -683.194003247225 -0.000139612999 -683.194023540466 -0.000020293242 -683.194024799587 -0.000001259121 -683.194024860719 -0.000000061132 -683.194024868132 -0.000000007413 -683.194024868537 -0.000000000405 -683.194024868731 -0.000000000193 -683.194024868755 -0.000000000025 -683.194024869 15 6.709393029319e+02 -3.739595478961e+03 1.307590037787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505618. IVT= 135343 IEndB= 135343 NGot= 939524096 MDV= 756783149 LenX= 756783149 LenY= 756744683 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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=186379101. 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 8.92D-15 1.11D-09 XBig12= 6.60D+02 1.67D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.92D-15 1.11D-09 XBig12= 1.63D+02 2.32D+00. 87 vectors produced by pass 2 Test12= 8.92D-15 1.11D-09 XBig12= 9.29D-01 9.48D-02. 87 vectors produced by pass 3 Test12= 8.92D-15 1.11D-09 XBig12= 6.02D-04 2.52D-03. 69 vectors produced by pass 4 Test12= 8.92D-15 1.11D-09 XBig12= 1.02D-07 5.51D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.11D-09 XBig12= 1.13D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.11D-09 XBig12= 2.38D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.990 10.476 213.638 -0.006 0.022 78.170 497.791 37.766 471.084 0.033 0.067 123.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.100S 2018-03-30T14:43:44.000+02:00 -18.74608 -14.05202 -10.01691 -9.96203 -9.96013 -9.92722 -9.92691 -9.92297 -9.92214 -9.92062 -9.91899 -9.91760 -9.91545 -9.91291 -9.91040 -9.90788 -0.95952 -0.87272 -0.81988 -0.77393 -0.75343 -0.72933 -0.70124 -0.67007 -0.66516 -0.65591 -0.59923 -0.58673 -0.55280 -0.54280 -0.51469 -0.50298 -0.46271 -0.43892 -0.43427 -0.43315 -0.41752 -0.41499 -0.39705 -0.39173 -0.37637 -0.36891 -0.36403 -0.35842 -0.35334 -0.35226 -0.33816 -0.33114 -0.32539 -0.31778 -0.30389 -0.30297 -0.27543 -0.26796 -0.25047 -0.23610 -0.21339 -0.21162 -0.18534 -0.07559 -0.05702 -0.04226 -0.02409 -0.01097 0.02633 0.04610 0.04679 0.05909 0.06149 0.07459 0.08931 0.09497 0.10082 0.11332 0.12232 0.12788 0.13839 0.14228 0.15584 0.16395 0.16944 0.17176 0.17212 0.17616 0.19045 0.20230 0.20845 0.21563 0.22144 0.23590 0.23871 0.24695 0.24801 0.25635 0.26793 0.27415 0.27676 0.28466 0.29086 0.30154 0.30411 0.31425 0.31804 0.32399 0.32713 0.34290 0.35458 0.35614 0.36124 0.36877 0.37024 0.37403 0.38566 0.39220 0.39762 0.40224 0.41247 0.41402 0.42837 0.43642 0.43996 0.44361 0.45730 0.47234 0.47620 0.49046 0.49769 0.50474 0.53273 0.53698 0.54125 0.56060 0.56318 0.57447 0.59838 0.60609 0.61424 0.62798 0.64723 0.65618 0.68745 0.71257 0.72155 0.74426 0.76486 0.78332 0.80965 0.82012 0.84635 0.85857 0.91150 0.92184 0.94677 0.95219 0.96626 0.96762 0.99687 1.01291 1.03177 1.04224 1.04322 1.07019 1.07798 1.11228 1.14888 1.15651 1.15883 1.16631 1.20506 1.22070 1.22616 1.28196 1.30897 1.39539 1.39915 1.46189 1.51802 1.67634 8.03187 22.26630 22.40478 22.50215 22.55959 22.59144 22.59558 22.60218 22.60862 22.65648 22.68542 22.70242 22.75346 22.77797 22.83077 31.48551 41.53663 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 Br O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.005856 -0.250724 -0.439929 0.060335 -0.124578 -0.557607 -0.549846 0.316752 0.620551 0.324055 -0.438575 -0.412891 -0.389687 -0.424209 -0.202845 0.213520 -0.804852 0.235537 0.235523 0.238980 0.238985 0.246112 0.253178 0.306911 0.241936 0.324785 0.237481 0.271036 0.235924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N C C C C C C C C C C C C C C -0.005856 -0.250724 -0.115144 0.060335 -0.124578 -0.086548 -0.071881 0.316752 0.620551 0.324055 -0.192463 -0.159714 -0.082776 -0.424209 0.039090 0.213520 -0.060411 0.00000 -1.27373692e+00 2.29911366e+00 2.37400871e-03 2.77989554e+02 1.04762936e+01 2.13638149e+02 -5.81867637e-03 2.17242880e-02 7.81700907e+01 -77.2581 -4.0704 0.0001 0.0004 0.0006 5.2185 5.4499 50.6812 52.4736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.2563 50.6711 52.4630 88.6087 92.9605 100.4931 153.1196 164.7929 207.7355 246.4257 257.5196 288.3065 311.1356 337.6817 451.1131 466.9355 483.7519 502.2544 521.8456 538.9706 578.5577 582.4557 619.0124 631.7748 640.6463 674.4839 687.7832 755.4442 760.4081 818.7724 829.5613 845.7449 860.1630 878.2366 935.4791 952.2401 967.6334 1001.0389 1003.3586 1008.9657 1017.4456 1030.6285 1077.9007 1115.0051 1148.4291 1184.6565 1206.1554 1212.0207 1218.6896 1223.6761 1251.2817 1286.7057 1302.6074 1346.1738 1374.3998 1375.6784 1396.1637 1426.1428 1447.0221 1458.7811 1462.2426 1468.9386 1472.8656 1486.2501 1520.1382 1591.5636 1610.0657 1627.4036 1636.8692 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