Gaussian 09 GINC-KIMIK2026 CBGUSER 000275575 EM64L-G09RevD.01 20-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:17,15,16,13,14,10,8,9,6,5,12,7,11,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,17.1/rA:33BrO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5s7;s5s8;s2s3s4;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6317.inp" -scrdir="/scratch/" chk=000275575.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 000275575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 16 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 7 11 11 12 28 6 7 8 11 6 9 10 18 19 20 9 21 10 22 23 24 25 26 27 13 14 15 29 16 30 17 31 17 32 33 1.9784 1.2157 1.408 1.4342 1.0223 1.5608 1.5564 1.5576 1.5218 1.5518 1.5569 1.5557 1.0959 1.0987 1.0989 1.5432 1.1055 1.5534 1.1037 1.0983 1.1011 1.1035 1.099 1.1013 1.4121 1.4051 1.3946 1.0864 1.3957 1.095 1.3989 1.0895 1.3984 1.0902 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 12 6 6 6 7 7 8 6 6 6 9 9 10 4 4 4 5 5 19 1 1 1 4 4 9 4 4 4 10 10 22 5 5 5 7 7 24 5 5 5 8 8 26 2 2 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 28 28 7 8 11 8 11 11 9 10 18 10 18 18 5 19 20 19 20 20 4 9 21 9 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 3 4 4 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 125.5793 119.8313 114.5505 101.8195 101.6398 113.0642 106.7361 117.5913 114.1462 101.2013 101.8495 116.0169 108.3775 113.8381 114.1397 93.7433 113.5771 113.0086 114.5141 114.7472 107.0879 109.2286 113.5403 105.0982 104.0274 113.2032 111.9339 102.9274 110.6072 112.6286 111.393 112.5286 106.8392 102.9606 112.465 110.7345 111.6633 113.067 106.1123 103.7453 112.1831 110.9234 112.1045 111.2405 106.7405 122.6632 121.9711 115.3657 116.9097 122.8023 120.2874 119.3816 120.8476 119.7688 119.2948 120.522 120.1832 120.5907 119.5438 119.8654 120.8041 119.3124 119.8834 119.6412 120.1611 120.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 28 28 11 11 28 28 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 8 8 9 9 9 10 10 10 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 9 9 9 18 18 18 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 3 3 14 14 3 3 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 2 4 13 14 13 14 5 19 20 5 19 20 5 19 20 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 4 19 20 4 19 20 4 19 20 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -6.5745 173.4195 171.0306 -8.9753 -178.3609 1.3594 3.9231 -176.3566 54.2057 -64.6253 173.1233 -55.8837 -174.7147 63.0339 -178.6798 62.4892 -59.7622 89.2806 -32.2622 -153.9976 -164.5683 73.889 -47.8465 -34.8423 -156.3851 81.8795 36.1382 -82.949 157.5761 -70.1413 170.7715 51.2966 158.19 39.1028 -80.3721 33.1213 -146.8728 151.3968 -28.5973 -82.422 97.5839 -56.6384 61.4208 -174.1207 55.0738 173.1331 -62.4084 179.6427 -62.2981 62.1604 38.4699 158.8061 -82.6624 -68.1707 52.1655 170.697 163.6647 -75.9991 42.5324 -34.5979 -155.8026 84.9279 71.5941 -49.6106 -168.8801 -160.4126 78.3827 -40.8867 -122.2041 116.9105 -2.6746 -3.5764 -124.4618 115.9531 118.9982 -1.8872 -121.4722 -1.0646 120.1929 -120.3737 117.4743 -121.2683 -1.8348 -122.5704 -1.3129 118.1205 179.8344 0.3502 0.1066 -179.3776 -179.763 0.176 -0.0519 179.8871 -0.0315 -179.9382 179.4584 -0.4484 -0.0789 179.9456 179.9818 0.0063 -0.0975 -179.9985 179.809 -0.0921 0.1538 -179.9452 -179.8709 0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 44643 LenC2= 8139 LenP2D= 27004. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 8.08D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00313 0.00637 0.01200 0.01349 0.01500 0.01625 0.01841 0.02001 0.02057 0.02102 0.02108 0.02116 0.02125 0.02136 0.02170 0.02269 0.02435 0.02903 0.03073 0.03561 0.03710 0.04166 0.04423 0.04998 0.05118 0.05246 0.05452 0.05562 0.05657 0.05858 0.06059 0.06617 0.06786 0.06961 0.07213 0.07619 0.08381 0.08692 0.09512 0.10164 0.11382 0.12109 0.13430 0.14608 0.15864 0.15989 0.16000 0.16001 0.16012 0.16071 0.18420 0.21989 0.22012 0.22223 0.23181 0.23742 0.23941 0.24129 0.24589 0.25208 0.25425 0.26568 0.26815 0.27883 0.30113 0.32241 0.33065 0.33288 0.33367 0.33542 0.33552 0.33804 0.33826 0.33843 0.33894 0.34126 0.34546 0.34804 0.34887 0.35213 0.35282 0.37406 0.40964 0.41473 0.42869 0.44519 0.44846 0.45536 0.45932 0.48080 0.56481 0.85584 RFO step: Lambda=-2.64391105D-08. 1 2 0.00058056 0.00000016 0.00000011 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.95292 2.40249 2.61863 2.69512 1.93916 2.95096 2.93421 3.00955 2.90982 2.93475 2.94708 2.93222 2.08146 2.08641 2.08157 2.95455 2.08055 2.95851 2.08315 2.08918 2.08869 2.08185 2.08731 2.08685 2.68746 2.68543 2.66208 2.07459 2.66820 2.06167 2.67378 2.07035 2.67112 2.07100 2.06963 2.24279 2.02742 2.00628 1.77719 1.75838 2.00856 1.80526 2.17197 1.89094 1.78089 1.77749 2.02390 1.88019 1.97588 2.00168 1.66184 1.96144 1.94626 1.98535 1.98807 1.91104 2.00574 1.89444 1.75914 1.81333 1.99196 2.00454 1.82509 1.87634 1.94894 1.95142 1.97407 1.88607 1.80630 1.96798 1.93586 1.93983 1.93506 1.87947 1.78484 1.95699 1.93508 1.96794 1.93602 1.88302 2.15875 2.06888 2.05417 2.03970 2.15483 2.08861 2.10028 2.08999 2.09291 2.08120 2.08245 2.11951 2.09901 2.08598 2.09819 2.11661 2.07495 2.09162 2.08065 2.10004 2.10249 0.01653 -3.06757 -2.99363 0.20545 -3.10476 0.04672 -0.09326 3.05822 0.94026 -1.12551 3.00422 -0.91573 -2.98150 1.14822 -2.94492 1.27249 -0.88097 1.47126 -0.59586 -2.79181 -2.99268 1.22339 -0.97256 -0.83212 -2.89924 1.18800 0.52260 -1.55395 2.66330 -1.31101 2.89562 0.82969 2.63735 0.56079 -1.50514 0.90294 -2.29310 3.11150 -0.08454 -1.04913 2.03802 -0.93824 1.10823 -2.96826 1.00384 3.05031 -1.02618 -3.09380 -1.04733 1.15936 0.59311 2.69088 -1.48283 -1.27031 0.82746 2.93693 2.78073 -1.40468 0.70479 -0.68511 -2.79770 1.37958 1.18069 -0.93190 -3.03781 -2.88531 1.28528 -0.82062 -2.13804 2.02829 -0.06156 0.00416 -2.11269 2.08065 2.19211 0.07525 -2.01459 0.09248 2.19750 -1.97154 2.11750 -2.06066 0.05348 -2.03177 0.07325 2.18740 -3.12956 0.01321 0.00254 -3.13788 3.12687 -0.02229 -0.00457 3.12946 0.00122 -3.14066 -3.14155 -0.00024 0.00293 3.14133 -3.13093 0.00747 -0.00287 3.14098 3.13901 -0.00033 0.00079 3.14012 -3.13758 0.00176 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 -0.00001 0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 -0.00015 0.00000 0.00003 0.00002 0.00002 0.00002 0.00010 -0.00007 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00013 0.00013 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00005 -0.00001 -0.00003 -0.00006 0.00000 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 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0.00000 0.00000 0.00000 0.00012 0.00004 0.00013 0.00005 -0.00016 -0.00035 -0.00016 -0.00036 0.00011 0.00015 0.00016 0.00002 0.00007 0.00008 0.00002 0.00006 0.00007 -0.00008 -0.00016 0.00001 -0.00004 -0.00013 0.00004 -0.00003 -0.00011 0.00005 -0.00002 -0.00012 -0.00011 -0.00002 -0.00012 -0.00010 0.00001 -0.00009 -0.00007 -0.00012 -0.00004 -0.00020 -0.00012 -0.00015 -0.00007 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00012 0.00008 0.00011 -0.00009 -0.00005 -0.00001 -0.00011 -0.00007 -0.00003 -0.00014 -0.00010 -0.00005 -0.00003 -0.00007 -0.00010 -0.00002 -0.00006 -0.00010 -0.00010 -0.00014 -0.00017 0.00011 0.00006 0.00002 0.00015 0.00009 0.00005 0.00003 -0.00002 -0.00006 0.00004 0.00012 0.00012 0.00023 0.00032 0.00032 0.00015 0.00023 0.00024 -0.00015 -0.00014 0.00004 0.00005 0.00010 0.00016 -0.00010 -0.00004 0.00005 0.00002 0.00004 0.00002 0.00007 0.00003 0.00001 -0.00003 -0.00008 -0.00001 -0.00005 0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00027 0.00001 0.00005 0.00001 0.00001 0.00000 0.00007 -0.00005 -0.00001 0.00002 0.00002 -0.00006 0.00001 0.00001 0.00000 0.00006 0.00001 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00006 -0.00019 0.00011 -0.00001 0.00003 0.00003 0.00003 -0.00011 0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00001 0.00003 0.00011 0.00012 -0.00003 -0.00006 -0.00017 -0.00002 0.00021 -0.00010 0.00002 -0.00003 -0.00007 -0.00001 0.00002 -0.00007 0.00001 -0.00001 0.00005 0.00000 0.00008 -0.00009 0.00003 -0.00006 0.00003 0.00003 0.00013 -0.00015 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00023 -0.00017 -0.00038 -0.00022 -0.00043 -0.00008 -0.00029 0.00006 0.00007 0.00010 -0.00001 0.00000 0.00003 -0.00017 -0.00017 -0.00013 0.00010 -0.00003 0.00023 0.00013 0.00000 0.00027 0.00021 0.00008 0.00035 0.00005 -0.00007 -0.00006 0.00004 -0.00008 -0.00006 0.00016 0.00004 0.00005 -0.00051 -0.00032 -0.00068 -0.00049 -0.00063 -0.00044 -0.00007 -0.00012 -0.00010 -0.00003 -0.00009 -0.00006 0.00006 0.00001 0.00004 0.00004 0.00006 0.00009 0.00000 0.00002 0.00005 0.00000 0.00002 0.00005 0.00005 -0.00003 -0.00006 0.00006 -0.00002 -0.00005 -0.00003 -0.00011 -0.00014 -0.00008 -0.00010 -0.00017 -0.00001 -0.00003 -0.00010 -0.00021 -0.00024 -0.00030 -0.00006 0.00006 0.00007 0.00020 0.00031 0.00032 0.00009 0.00021 0.00022 -0.00016 -0.00016 0.00003 0.00004 0.00014 0.00019 -0.00008 -0.00003 0.00006 0.00004 0.00005 0.00003 0.00003 0.00006 -0.00002 0.00001 -0.00011 -0.00006 -0.00008 -0.00004 0.00006 0.00002 0.00003 -0.00002 3.95265 2.40249 2.61869 2.69513 1.93917 2.95096 2.93428 3.00950 2.90982 2.93477 2.94711 2.93215 2.08147 2.08642 2.08157 2.95461 2.08056 2.95855 2.08315 2.08920 2.08867 2.08186 2.08731 2.08685 2.68746 2.68547 2.66211 2.07460 2.66821 2.06166 2.67379 2.07035 2.67115 2.07100 2.06964 2.24285 2.02738 2.00627 1.77718 1.75840 2.00861 1.80533 2.17178 1.89105 1.78088 1.77752 2.02392 1.88022 1.97577 2.00173 1.66182 1.96140 1.94628 1.98537 1.98810 1.91103 2.00576 1.89455 1.75926 1.81330 1.99190 2.00437 1.82507 1.87655 1.94884 1.95144 1.97403 1.88600 1.80629 1.96800 1.93578 1.93984 1.93506 1.87952 1.78485 1.95708 1.93499 1.96796 1.93596 1.88305 2.15878 2.06901 2.05402 2.03969 2.15484 2.08861 2.10029 2.08999 2.09291 2.08119 2.08242 2.11955 2.09901 2.08600 2.09818 2.11661 2.07496 2.09161 2.08065 2.10004 2.10249 0.01650 -3.06781 -2.99380 0.20507 -3.10498 0.04630 -0.09334 3.05793 0.94033 -1.12544 3.00432 -0.91573 -2.98150 1.14826 -2.94510 1.27233 -0.88111 1.47136 -0.59589 -2.79157 -2.99255 1.22339 -0.97229 -0.83191 -2.89916 1.18835 0.52265 -1.55402 2.66325 -1.31097 2.89555 0.82962 2.63750 0.56083 -1.50509 0.90243 -2.29342 3.11081 -0.08503 -1.04976 2.03758 -0.93830 1.10810 -2.96836 1.00381 3.05022 -1.02624 -3.09373 -1.04733 1.15940 0.59315 2.69094 -1.48275 -1.27031 0.82748 2.93698 2.78073 -1.40466 0.70484 -0.68506 -2.79773 1.37952 1.18075 -0.93192 -3.03786 -2.88534 1.28517 -0.82076 -2.13812 2.02819 -0.06173 0.00416 -2.11272 2.08055 2.19190 0.07502 -2.01489 0.09242 2.19756 -1.97147 2.11770 -2.06035 0.05380 -2.03167 0.07346 2.18762 -3.12972 0.01305 0.00257 -3.13784 3.12701 -0.02210 -0.00464 3.12943 0.00127 -3.14062 -3.14150 -0.00022 0.00296 3.14139 -3.13095 0.00749 -0.00298 3.14092 3.13892 -0.00037 0.00085 3.14014 -3.13755 0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002974 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.304237e-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 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 7 11 11 12 28 6 7 8 11 6 9 10 18 19 20 9 21 10 22 23 24 25 26 27 13 14 15 29 16 30 17 31 17 32 33 2.0918 1.2713 1.3857 1.4262 1.0262 1.5616 1.5527 1.5926 1.5398 1.553 1.5595 1.5517 1.1015 1.1041 1.1015 1.5635 1.101 1.5656 1.1024 1.1055 1.1053 1.1017 1.1046 1.1043 1.4221 1.4211 1.4087 1.0978 1.412 1.091 1.4149 1.0956 1.4135 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 12 6 6 6 7 7 8 6 6 6 9 9 10 4 4 4 5 5 19 1 1 1 4 4 9 4 4 4 10 10 22 5 5 5 7 7 24 5 5 5 8 8 26 2 2 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 28 28 7 8 11 8 11 11 9 10 18 10 18 18 5 19 20 19 20 20 4 9 21 9 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 3 4 4 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 128.5026 116.1625 114.9516 101.8256 100.7477 115.0822 103.4341 124.4445 108.3427 102.0376 101.8428 115.9607 107.7268 113.2096 114.6881 95.2166 112.3825 111.5123 113.7522 113.9077 109.4947 114.9203 108.5436 100.7912 103.896 114.1308 114.8516 104.57 107.5062 111.6658 111.8081 113.1059 108.0639 103.4933 112.7569 110.9163 111.144 110.871 107.6856 102.2641 112.1275 110.8721 112.7545 110.9258 107.8892 123.6872 118.5382 117.6952 116.8663 123.4628 119.6685 120.3374 119.7477 119.9149 119.244 119.3154 121.4392 120.2646 119.5181 120.2173 121.2726 118.8861 119.841 119.2124 120.3237 120.4638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 28 28 11 11 28 28 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 8 8 9 9 9 10 10 10 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 9 9 9 18 18 18 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 3 3 14 14 3 3 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 2 4 13 14 13 14 5 19 20 5 19 20 5 19 20 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 4 19 20 4 19 20 4 19 20 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 0.9472 -175.759 -171.5225 11.7713 -177.8895 2.6771 -5.3436 175.223 53.8732 -64.4867 172.129 -52.4673 -170.8273 65.7884 -168.7317 72.9084 -50.4759 84.2969 -34.1401 -159.9589 -171.4679 70.095 -55.7238 -47.677 -166.1141 68.0672 29.9429 -89.0347 152.5959 -75.1153 165.907 47.5377 151.1088 32.1311 -86.2383 51.7349 -131.3848 178.2756 -4.8441 -60.1107 116.7697 -53.757 63.4969 -170.0689 57.5159 174.7698 -58.796 -177.2617 -60.0078 66.4264 33.9826 154.1762 -84.96 -72.7835 47.4101 168.2739 159.3242 -80.4823 40.3815 -39.2537 -160.2964 79.0442 67.6485 -53.3942 -174.0535 -165.316 73.6412 -47.0181 -122.5009 116.2125 -3.527 0.2385 -121.0482 119.2124 125.5984 4.3117 -115.4277 5.2988 125.9075 -112.961 121.3239 -118.0673 3.0641 -116.4116 4.1971 125.3286 -179.3105 0.7567 0.1454 -179.7873 179.1566 -1.277 -0.2616 179.3047 0.0697 -179.9466 -179.9977 -0.014 0.168 179.9849 -179.3888 0.4281 -0.1647 179.9646 179.8518 -0.0189 0.0452 179.9157 -179.7699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.84719 0.04439 -0.02091 -0.14872 1.17436 0.81410 0.72686 0.56991 0.90500 0.85612 0.84345 0.19664 0.02408 0.04213 1.17430 0.81414 0.72255 0.65161 0.82991 0.92129 0.90613 0.09195 0.25553 0.16803 1.17452 0.81390 0.71710 0.82491 0.85325 0.77881 0.91068 0.20017 0.19550 0.20405 1.17430 0.81414 0.72402 0.64706 0.85942 0.86214 0.93736 0.11661 0.10898 0.31497 1.17431 0.81413 0.72547 0.62348 0.83464 0.93529 0.89016 0.07742 0.25502 0.10636 1.17430 0.81422 0.72391 0.62269 0.86188 0.86682 0.93073 0.11249 0.10368 0.23049 1.17446 0.81384 0.78564 0.26341 0.90955 0.74544 0.85635 0.09784 0.15428 0.08064 1.17439 0.81406 0.76744 0.29249 0.80857 0.80793 0.95917 -0.11018 0.18580 -0.20313 1.17431 0.81408 0.74825 0.53564 0.92630 0.79981 0.91897 0.12338 0.26357 0.15193 1.17432 0.81407 0.75195 0.53885 0.93574 0.76983 0.93592 0.03075 0.22787 0.15321 1.17439 0.81413 0.75679 0.50221 0.92155 0.76218 0.93772 0.01793 0.23395 0.08530 1.17439 0.81408 0.75549 0.52767 0.92504 0.75500 0.93944 0.00161 0.24241 0.09899 1.17437 0.81416 0.75390 0.51416 0.93958 0.77482 0.91325 0.15582 0.24443 -0.02544 0.52013 0.23090 0.51455 0.22914 0.51331 0.22374 0.51561 0.19362 0.51326 0.21684 0.51823 0.26101 0.51585 0.26960 0.51053 0.21308 0.51804 0.27523 0.51674 0.24335 0.49701 0.17288 0.52027 0.25294 0.50382 0.18818 0.51929 0.25371 0.51881 0.25213 0.51996 0.24922 2.5145 -1.9702 2.2888 3.9298 -95.0186 -113.5508 -109.0951 -4.2175 -1.0964 -4.8818 10.8696 -7.6626 -3.2070 -4.2175 -1.0964 -4.8818 -38.6541 -22.0831 -45.4854 4.4775 0.9886 -19.2811 -23.0381 -13.9002 -23.8016 -0.6770 -4999.2014 -736.0576 -934.9259 80.2038 -31.3874 125.2026 -145.6035 -42.9967 -171.8544 -1080.0831 -970.9517 -287.1623 -60.5936 -18.0183 22.3249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:17,15,16,13,14,10,8,9,6,5,12,7,11,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,17.1/rA:33BrO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5s7;s5s8;s2s3s4;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771884 0.000000 3.290387 2.343256 0.000000 3.086039 2.420295 2.504925 0.000000 4.023218 4.286532 4.768024 2.300293 0.000000 3.597754 3.030288 3.728138 1.561581 1.553002 0.000000 2.091793 3.859947 3.064379 1.552718 2.452438 2.417286 0.000000 4.435448 2.977204 3.559605 1.592584 2.427078 2.429489 2.469061 0.000000 2.983328 4.842091 4.537784 2.453862 1.559528 2.419536 1.563478 2.895480 0.000000 4.958025 4.140040 4.896247 2.498358 1.551662 2.410095 2.985003 1.565575 2.512643 0.000000 3.590349 1.271342 1.385722 1.539813 3.757118 2.616910 2.736160 2.539844 3.936116 3.796834 0.000000 4.404722 2.979385 1.426198 3.882694 6.157492 5.022825 4.469761 4.797526 5.959966 6.211951 2.532779 0.000000 4.612958 4.377035 2.426871 4.900314 7.119927 6.090910 5.110722 5.864499 6.652838 7.262423 3.758876 1.422141 0.000000 5.646558 2.905316 2.507696 4.598501 6.826211 5.571259 5.513363 5.317583 6.908750 6.738215 3.074569 1.421071 2.458170 0.000000 5.954383 5.376268 3.729417 6.231981 8.478430 7.387088 6.516346 7.128680 8.058172 8.569971 4.975947 2.455754 1.408710 2.837134 0.000000 6.778909 4.269186 3.776083 5.996748 8.234239 6.966651 6.832277 6.686839 8.268067 8.132438 4.480992 2.444074 2.814790 1.411950 2.439686 0.000000 6.924341 5.341737 4.264414 6.704792 8.979514 7.775033 7.273512 7.491762 8.785204 8.962296 5.276690 2.840127 2.448574 2.462445 1.414902 1.413494 0.000000 4.747950 5.156033 5.780250 3.348985 1.101462 2.263329 3.431933 3.435069 2.235905 2.246905 4.740972 7.154035 8.121227 7.779615 9.474585 9.185280 9.959414 0.000000 3.183172 3.510235 3.879436 2.229476 2.238763 1.104080 2.703019 3.440642 2.714413 3.427622 3.015331 5.106325 6.053970 5.729006 7.332869 7.067876 7.783988 2.674174 0.000000 4.595417 2.753428 4.127867 2.216619 2.238682 1.101517 3.414779 2.702232 3.430777 2.666112 2.833965 5.266556 6.485000 5.535952 7.686823 6.909689 7.879596 2.712077 1.801124 0.000000 2.539713 4.317248 3.184443 2.240726 3.282375 3.409801 1.100978 2.699295 2.259089 3.426011 3.150772 4.480552 4.948852 5.608003 6.329844 6.851174 7.172495 4.277653 3.789639 4.320893 0.000000 5.227323 2.491837 3.686413 2.192647 3.204941 2.883155 3.418584 1.102354 3.926704 2.224520 2.537942 4.714896 5.928592 4.938761 7.074147 6.271273 7.229434 4.105055 3.910373 2.739821 3.649218 0.000000 4.586970 3.632286 3.698660 2.249137 3.182617 3.385446 2.611119 1.105549 3.202585 2.243149 3.028470 4.865815 5.763747 5.503481 7.011686 6.798032 7.470179 4.198383 4.304168 3.786321 2.365501 1.786956 0.000000 3.702039 5.615799 5.233021 3.223339 2.233234 3.387224 2.216485 3.218519 1.105285 2.689541 4.701590 6.637621 7.255260 7.621555 8.657003 8.962901 9.433881 2.753986 3.803027 4.308807 2.426287 4.302970 3.226503 0.000000 2.790738 5.495522 5.048020 3.204620 2.207379 2.876577 2.210299 3.924938 1.101667 3.479055 4.566080 6.432337 7.016865 7.440456 8.414149 8.767252 9.209780 2.488779 2.750429 3.916837 2.964923 4.908741 4.275735 1.781897 0.000000 5.411438 5.101067 5.609080 3.314128 2.217849 3.393122 3.396177 2.238030 2.721577 1.104558 4.654129 6.932743 7.877903 7.545448 9.199364 8.917157 9.672176 2.713995 4.327342 3.755864 3.582697 2.972737 2.427797 2.429587 3.697207 0.000000 5.872529 4.298608 5.520622 3.201990 2.201852 2.811355 3.978510 2.214836 3.489499 1.104312 4.275166 6.748540 7.916516 7.072279 9.165398 8.451235 9.410762 2.538314 3.845458 2.629669 4.476428 2.370164 3.006905 3.713335 4.348681 1.785757 0.000000 2.462807 3.219198 1.026160 2.602030 4.683280 3.840627 2.592509 3.768367 4.126671 4.977644 2.056010 2.078896 2.526560 3.384231 3.932445 4.522460 4.754336 5.686647 3.869892 4.479699 2.604674 4.165721 3.774367 4.769673 4.529073 5.570041 5.758487 0.000000 3.993529 4.880348 2.630841 4.863071 6.950972 6.077243 4.732537 5.887851 6.257514 7.198497 4.013015 2.185645 1.097825 3.452146 2.175367 3.912615 3.442360 7.941438 5.979336 6.643044 4.476050 6.149643 5.696997 6.792319 6.538681 7.717209 7.972270 2.278546 0.000000 5.883594 2.191509 2.752093 4.302540 6.401853 5.111149 5.467509 4.878579 6.723981 6.226825 2.788195 2.174366 3.442944 1.090987 3.928021 2.188790 3.456139 7.304603 5.373517 4.884800 5.682428 4.329994 5.218713 7.463295 7.313446 7.101413 6.411653 3.755266 4.347899 0.000000 6.406710 6.409553 4.595404 7.064469 9.265723 8.238940 7.165184 7.985168 8.704783 9.407001 5.910379 3.444947 2.169234 3.932689 1.095579 3.436477 2.182327 10.259281 8.128920 8.620061 6.900415 8.012865 7.790621 9.254209 8.996793 9.976557 10.067452 4.611513 2.496001 5.023538 0.000000 7.733322 4.701505 4.666574 6.696774 8.869827 7.563254 7.676075 7.277642 9.053450 8.692870 5.161511 3.432820 3.910703 2.165560 3.434501 1.095924 2.177303 9.784484 7.703890 7.360049 7.741147 6.722280 7.450694 9.764113 9.583197 9.514518 8.890305 5.494653 5.008526 2.510584 4.345611 0.000000 7.954732 6.356926 5.359470 7.796307 10.070197 8.850748 8.361586 8.555494 9.877181 10.035777 6.356934 3.935326 3.441710 3.453296 2.183153 2.183381 1.095203 11.045652 8.843392 8.923556 8.237736 8.254851 8.514615 10.518790 10.290350 10.742225 10.461608 5.828389 4.347539 4.361655 2.519237 2.514091 0.000000 0.6143984 0.2290030 0.1775842 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 44643 LenC2= 8109 LenP2D= 26778. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 8.75D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -685.210611114843 -685.166778699309 0.043832415534 -685.432043422515 -0.265264723206 -685.406581612336 0.025461810179 -685.521294478517 -0.114712866181 -685.545618871973 -0.024324393456 -685.546103072612 -0.000484200639 -685.546209697281 -0.000106624670 -685.546214707137 -0.000005009856 -685.546215495106 -0.000000787968 -685.546215635994 -0.000000140888 -685.546215640584 -0.000000004590 -685.546215641182 -0.000000000597 -685.546215641177 0.000000000004 -685.546215641193 -0.000000000016 -685.546215641 15 6.738057209780e+02 -3.911143123364e+03 1.391043819051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768980. IVT= 144679 IEndB= 144679 NGot= 939524096 MDV= 724999847 LenX= 724999847 LenY= 724958197 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.89290371e-01 -7.75138314e-01 9.00482356e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 1 1 0.001103820 0.030761229 0.014876406 -0.011356169 0.003764939 -0.071147058 -0.012357481 -0.013501217 -0.012964291 -0.003742540 0.004742200 -0.003201062 -0.001333598 0.000191873 -0.001027913 0.003175491 -0.003379563 0.001246159 0.001242139 -0.014826524 -0.002339842 -0.002125507 -0.003599249 -0.002602451 0.012037858 0.002615806 -0.000094076 0.008112553 -0.000753266 -0.002293022 0.005575230 -0.007146233 0.071697157 0.020565995 -0.005179615 0.007937509 0.001900715 -0.000178079 -0.000973936 0.005897022 0.001173326 -0.016084024 -0.005902022 -0.000096389 0.009735837 -0.005233248 0.001625719 -0.005874867 -0.010780295 0.001559239 -0.001812075 0.003326069 0.001382002 -0.000321792 -0.000886495 0.003119559 0.003286316 -0.000430674 -0.004034970 -0.000473094 -0.001490060 0.001248607 -0.001134023 -0.001207680 0.001915637 -0.000830266 -0.001991580 -0.001609453 0.004325981 0.000948294 -0.002436272 0.002095109 -0.003501805 0.000591369 -0.001162042 0.002630858 -0.000324978 0.003559352 0.000417948 -0.000035308 -0.002417121 0.002258370 0.002747233 -0.002722058 0.004256926 -0.001035298 0.006097840 -0.001479110 -0.000620287 0.004579229 -0.002344612 0.000077894 0.003675026 -0.001323897 0.000469761 -0.003501962 -0.005962518 0.000770307 -0.000134944 0.071697157 0.011926771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.565232786571 -685.565245607230 -0.000012820659 -685.565244951109 0.000000656122 -685.565245734156 -0.000000783047 -685.565245740371 -0.000000006215 -685.565245746495 -0.000000006125 -685.565245746598 -0.000000000103 -685.565245746607 -0.000000000009 -685.565245746586 0.000000000021 -685.565245747 9 6.731694802984e+02 -3.875270024896e+03 1.373386986310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768980. IVT= 144679 IEndB= 144679 NGot= 939524096 MDV= 724999847 LenX= 724999847 LenY= 724958197 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= 20706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737684 -14.041942 -10.009066 -9.978208 -9.953476 -9.943111 -9.918098 -9.917429 -9.911432 -9.908662 -9.907627 -9.904390 -9.903956 -9.902945 -9.902023 -9.897342 -0.952470 -0.863405 -0.821836 -0.769215 -0.743559 -0.694932 -0.677955 -0.675017 -0.666239 -0.645658 -0.586379 -0.558791 -0.557720 -0.526575 -0.509642 -0.502367 -0.487842 -0.472400 -0.446005 -0.435393 -0.429312 -0.398794 -0.389459 -0.385054 -0.381122 -0.370554 -0.364465 -0.355809 -0.351629 -0.339672 -0.331218 -0.327346 -0.318004 -0.315122 -0.313872 -0.301957 -0.300207 -0.288542 -0.277764 -0.263776 -0.252865 -0.251830 -0.225077 -0.207023 -0.195961 -0.075579 -0.053607 -0.036333 -0.003308 0.023186 0.037297 0.044441 0.068894 0.072484 0.092890 0.095005 0.099122 0.106265 0.109006 0.114009 0.119549 0.127100 0.134247 0.138080 0.139850 0.147805 0.158074 0.162549 0.170935 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22.634581 22.662965 22.669200 22.678161 22.688574 22.773834 31.516899 41.578683 29.117045 22.043905 15.956248 15.959605 15.957057 15.957239 15.956905 15.958439 15.957291 15.954581 15.956079 15.957790 15.955778 15.956360 15.956196 15.954494 2.426107 2.114807 1.258876 1.542677 0.762182 1.553256 1.375889 1.556997 1.587199 1.367935 1.671381 1.412568 1.389326 1.546650 1.374087 1.474110 1.148563 1.176637 0.987227 1.298575 0.944196 1.525345 1.329836 1.381741 1.390698 1.225376 1.081138 1.379144 1.309342 1.462543 1.283962 1.216549 1.302169 1.346363 1.279232 1.373561 1.290674 1.264524 1.231587 1.627829 0.898064 0.792880 1.137099 2.371668 1.559164 1.398857 1.790031 1.374188 1.863278 0.475712 0.519612 0.312521 1.149519 1.099729 1.256340 1.338233 1.251606 1.592835 1.224265 1.397669 1.077176 1.314177 1.171732 1.367463 1.218845 1.353049 1.349054 1.451208 1.410604 1.396090 1.677423 1.296617 1.526922 1.410546 1.377490 1.510240 1.130707 1.398543 1.295990 1.488237 1.377852 1.578822 1.610859 1.317857 1.321999 1.258986 1.548143 1.454141 1.614852 1.606508 1.654899 1.408453 1.632112 1.461634 1.777063 1.557354 1.523994 1.799104 1.456961 1.733954 1.592539 1.619820 1.841199 1.692096 1.562405 2.000008 1.876203 1.993740 2.213677 2.786908 2.170556 2.092809 2.372427 1.930960 1.633590 1.934279 1.930055 2.273773 1.939738 2.326819 1.594525 1.972135 1.895429 1.948666 2.117516 2.476474 2.524170 2.223006 2.011259 2.100557 2.063508 2.791270 1.983485 2.453551 2.448966 2.483663 2.693382 2.847298 2.838195 2.811803 2.966849 2.912300 2.875014 2.964361 2.811231 3.074273 3.143627 2.965025 3.076195 2.912398 2.920340 2.838044 2.640462 2.754102 2.681949 2.736609 2.761027 2.643645 2.752340 2.808669 2.797473 2.808048 2.693566 2.991225 2.982712 3.282118 2.928271 3.259179 3.285117 5.143806 3.292358 57.409467 57.413150 57.411791 57.410198 57.407332 57.404888 57.411327 57.400589 57.391863 57.384052 57.367181 57.392796 57.393728 57.381453 80.070444 105.842921 6.731694802984D+02 PT3723.500S 2018-03-20T07:39:47.000+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 28 29 30 31 32 33 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 H H H H 0.034879 -0.211007 -0.484162 0.284743 -0.152641 -0.535432 -0.672901 -0.558987 -0.436263 -0.441192 0.118551 0.503453 -0.456248 -0.332516 -0.206148 -0.234126 -0.259045 0.248969 0.256309 0.262958 0.290769 0.269901 0.220762 0.214551 0.276393 0.206731 0.239917 0.330117 0.226792 0.307999 0.227001 0.229061 0.230814 0.00000 -9.94311 -9.91810 -9.91743 -9.91143 -9.90866 -9.90763 -9.90439 -9.90396 -9.90295 -9.90202 -9.89734 -0.95247 -0.86341 -0.82184 -0.76921 -0.74356 -0.69493 -0.67795 -0.67502 -0.66624 -0.64566 -0.58638 -0.55879 -0.55772 -0.52657 -0.50964 -0.50237 -0.48784 -0.47240 -0.44600 -0.43539 -0.42931 -0.39879 -0.38946 -0.38505 -0.38112 -0.37055 -0.36446 -0.35581 -0.35163 -0.33967 -0.33122 -0.32735 -0.31800 -0.31512 -0.31387 -0.30196 -0.30021 -0.28854 -0.27776 -0.26378 -0.25287 -0.25183 -0.22508 -0.20702 -0.19596 -0.07558 -0.05361 -0.03633 -0.00331 0.02319 0.03730 0.04444 0.06889 0.07248 0.09289 0.09501 0.09912 0.10626 0.10901 0.11401 0.11955 0.12710 0.13425 0.13808 0.13985 0.14781 0.15807 0.16255 0.17094 0.17809 0.18048 0.18820 0.19357 0.19550 0.21389 0.21741 0.22922 0.22995 0.23367 0.25188 0.26066 0.26316 0.26955 0.28020 0.28250 0.28974 0.29362 0.29623 0.30654 0.31684 0.32618 0.32992 0.33661 0.33931 0.34445 0.35968 0.36968 0.37333 0.37899 0.38630 0.39141 0.39751 0.40004 0.40357 0.40925 0.41935 0.42084 0.42747 0.43104 0.43780 0.43903 0.45340 0.45595 0.46773 0.47331 0.48110 0.49087 0.49737 0.50745 0.51505 0.53683 0.55217 0.55898 0.59169 0.60194 0.61691 0.62789 0.62963 0.66280 0.66957 0.70065 0.71446 0.73614 0.79296 0.80004 0.82693 0.83633 0.87997 0.90054 0.91264 0.91742 0.92560 0.94992 0.96413 0.98684 0.99724 1.01149 1.01880 1.02550 1.03941 1.06517 1.07985 1.10200 1.10925 1.13174 1.16168 1.17734 1.19567 1.20905 1.22413 1.23804 1.25394 1.29416 1.34366 1.37461 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73768 -14.04194 -10.00907 -9.97821 -9.95348 -9.94311 -9.91810 -9.91743 -9.91143 -9.90866 -9.90763 -9.90439 -9.90396 -9.90295 -9.90202 -9.89734 -0.95247 -0.86341 -0.82184 -0.76921 -0.74356 -0.69493 -0.67795 -0.67502 -0.66624 -0.64566 -0.58638 -0.55879 -0.55772 -0.52657 -0.50964 -0.50237 -0.48784 -0.47240 -0.44600 -0.43539 -0.42931 -0.39879 -0.38946 -0.38505 -0.38112 -0.37055 -0.36446 -0.35581 -0.35163 -0.33967 -0.33122 -0.32735 -0.31800 -0.31512 -0.31387 -0.30196 -0.30021 -0.28854 -0.27776 -0.26378 -0.25287 -0.25183 -0.22508 -0.20702 -0.19596 -0.07558 -0.05361 -0.03633 -0.00331 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21471 0.76346 1.29295 1.06604 1.29261 0.51168 0.30860 0.51214 0.03125 0.02324 0.03103 1.13250 0.85919 0.97069 0.86450 1.30875 1.03956 1.03390 0.43286 0.38641 0.22993 1.15915 0.83106 0.82457 0.75379 0.96942 1.13586 1.01571 0.11666 0.44399 0.18319 1.17440 0.81383 0.72408 0.55910 0.87412 0.85720 0.84107 0.03215 -0.01321 -0.14935 1.17437 0.81411 0.72746 0.56925 0.90224 0.85950 0.83947 0.19304 0.04156 0.02806 1.17431 0.81414 0.72283 0.65736 0.82586 0.91067 0.91609 0.08480 0.21711 0.20162 1.17465 0.81384 0.72756 0.82704 0.86767 0.72664 0.89158 0.18631 0.24378 0.16582 1.17434 0.81414 0.72317 0.66096 0.86173 0.84043 0.93752 0.12887 0.11083 0.28402 1.17432 0.81414 0.72622 0.62776 0.82492 0.94131 0.88572 0.08503 0.24687 0.09402 1.17431 0.81423 0.72423 0.62621 0.85733 0.86742 0.92723 0.10867 0.10254 0.24969 1.17452 0.81388 0.78357 0.30386 0.89540 0.74473 0.84341 0.11595 0.16460 0.07145 1.17440 0.81411 0.76659 0.30513 0.80666 0.81698 0.94507 -0.12184 0.17519 -0.17229 1.17434 0.81409 0.74770 0.55784 0.92294 0.79769 0.90607 0.11024 0.25149 0.16190 1.17436 0.81408 0.75272 0.54886 0.93032 0.77338 0.91995 0.03594 0.23405 0.16042 1.17442 0.81415 0.75651 0.51475 0.91664 0.76719 0.92025 0.01284 0.23472 0.09145 1.17442 0.81411 0.75568 0.53507 0.91867 0.76053 0.92243 -0.00336 0.23625 0.10508 1.17441 0.81419 0.75396 0.52890 0.93687 0.77432 0.89595 0.14909 0.23056 -0.00397 0.51756 0.23536 0.51297 0.23633 0.51164 0.22366 0.51480 0.17509 0.51018 0.19972 0.51492 0.26337 0.51308 0.26720 0.51056 0.21449 0.51551 0.27849 0.51533 0.24342 0.48840 0.20630 0.51516 0.25871 0.50587 0.18615 0.51603 0.25803 0.51583 0.25847 0.51577 0.25611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O 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 H H H H -0.047710 -0.258281 -0.433389 0.286620 -0.149061 -0.524796 -0.624871 -0.536003 -0.420317 -0.451858 0.088627 0.490000 -0.444294 -0.344089 -0.202921 -0.218878 -0.254270 0.247082 0.250708 0.264701 0.310111 0.290095 0.221708 0.219714 0.274954 0.206004 0.241255 0.305302 0.226126 0.307973 0.225943 0.225693 0.228121 0.00000 8.81360284e-01 -5.17647399e-01 7.70013639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2402 -1.3157 1.9572 3.2527 -92.7394 -113.8128 -112.1695 -4.0578 -1.4049 -2.3832 13.5012 -7.5722 -5.9289 -4.0578 -1.4049 -2.3832 -59.2268 -20.3984 -78.7613 -0.9162 -8.2933 -28.8055 -30.6737 -11.5910 -29.1093 -15.3013 -5170.0981 -730.2324 -1174.7163 59.4446 -106.6881 71.7591 -252.0244 -144.5263 -260.3383 -1125.1088 -1060.9246 -315.1757 -56.0518 -46.0740 0.8008 0 -685.5652457 3.106E-9 1.194E-5 10.0377901,-5.6297799,-4.4080102,-3.0169036,-1.0444746,-1.7718224 C01 [X(C14H16Br1N1O1)] 0.8813603 -0.5176474 0.7700136 @ 0.000000593 -0.000020668 -0.000015559 -0.000006962 0.000003622 -0.000019845 0.000002250 0.000024937 0.000005054 0.000006374 0.000004771 0.000001692 -0.000001935 -0.000036163 -0.000032148 0.000002443 -0.000007583 -0.000009784 -0.000036886 0.000030304 0.000011681 -0.000008824 0.000007387 -0.000035320 0.000022662 -0.000010210 0.000011986 0.000012918 0.000006380 0.000026583 0.000012324 -0.000023611 0.000012409 0.000004084 -0.000005734 0.000019821 0.000013140 0.000005023 0.000002966 -0.000009692 0.000005370 -0.000021589 -0.000007238 0.000012685 0.000006222 0.000003208 0.000008362 -0.000003946 -0.000007716 0.000004835 0.000011548 0.000002364 -0.000001392 0.000005033 -0.000001815 -0.000002319 -0.000000746 -0.000001592 -0.000003259 -0.000003158 0.000009414 -0.000006520 -0.000001320 0.000000134 -0.000016287 0.000007873 -0.000006595 -0.000001283 0.000008564 -0.000001372 -0.000005383 -0.000005403 0.000004106 0.000000732 -0.000007595 -0.000003269 -0.000010400 -0.000005176 -0.000007065 0.000001199 -0.000005592 0.000008466 0.000003351 0.000006714 0.000005051 0.000003983 0.000005239 -0.000001109 0.000002664 0.000008943 0.000000489 0.000011524 0.000005287 -0.000004660 0.000004889 0.000003821 -0.000003291 0.000008796 0.000005743 278.0598999999998 AuxInfo=1/0/N:17,15,16,13,14,10,8,9,6,5,12,7,11,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,17.1/rA:33BrO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5s7;s5s8;s2s3s4;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000275575 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0598999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,8,9,6,5,12,7,11,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,17.1/rA:33BrO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5s7;s5s8;s2s3s4;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3295.inp" -scrdir="/scratch/" chk=000275575-Freq.chk nprocshared=4 mem=3GB #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 000275575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 16 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000532 0.000087 0.101727 0.030000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.761982e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.1482932450 203 467 203 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:17,15,16,13,14,10,8,9,6,5,12,7,11,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,17.1/rA:33BrO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5s7;s5s8;s2s3s4;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771884 0.000000 3.290387 2.343256 0.000000 3.086039 2.420294 2.504925 0.000000 4.023218 4.286532 4.768024 2.300292 0.000000 3.597754 3.030288 3.728139 1.561580 1.553002 0.000000 2.091793 3.859947 3.064380 1.552719 2.452437 2.417286 0.000000 4.435448 2.977203 3.559604 1.592584 2.427078 2.429489 2.469061 0.000000 2.983329 4.842091 4.537784 2.453862 1.559528 2.419537 1.563478 2.895480 0.000000 4.958025 4.140039 4.896247 2.498358 1.551663 2.410095 2.985003 1.565575 2.512644 0.000000 3.590349 1.271341 1.385722 1.539813 3.757117 2.616910 2.736161 2.539844 3.936117 3.796834 0.000000 4.404722 2.979385 1.426198 3.882695 6.157492 5.022825 4.469762 4.797526 5.959967 6.211951 2.532780 0.000000 4.612958 4.377036 2.426871 4.900314 7.119927 6.090911 5.110723 5.864499 6.652838 7.262423 3.758876 1.422140 0.000000 5.646558 2.905317 2.507697 4.598501 6.826211 5.571260 5.513364 5.317583 6.908750 6.738215 3.074569 1.421071 2.458170 0.000000 5.954383 5.376268 3.729417 6.231981 8.478429 7.387088 6.516346 7.128680 8.058172 8.569971 4.975947 2.455754 1.408710 2.837134 0.000000 6.778909 4.269186 3.776083 5.996748 8.234239 6.966651 6.832277 6.686838 8.268067 8.132437 4.480991 2.444073 2.814790 1.411949 2.439686 0.000000 6.924341 5.341737 4.264414 6.704793 8.979513 7.775033 7.273513 7.491762 8.785205 8.962296 5.276690 2.840126 2.448574 2.462445 1.414902 1.413495 0.000000 4.747950 5.156032 5.780249 3.348984 1.101462 2.263328 3.431932 3.435069 2.235905 2.246905 4.740972 7.154034 8.121226 7.779615 9.474585 9.185279 9.959414 0.000000 3.183172 3.510235 3.879436 2.229477 2.238763 1.104081 2.703019 3.440643 2.714413 3.427622 3.015332 5.106326 6.053970 5.729006 7.332870 7.067876 7.783989 2.674173 0.000000 4.595418 2.753427 4.127867 2.216619 2.238682 1.101517 3.414779 2.702233 3.430778 2.666113 2.833965 5.266556 6.485001 5.535953 7.686824 6.909689 7.879596 2.712077 1.801124 0.000000 2.539713 4.317248 3.184443 2.240727 3.282374 3.409801 1.100978 2.699294 2.259089 3.426011 3.150772 4.480553 4.948853 5.608004 6.329845 6.851174 7.172496 4.277652 3.789639 4.320894 0.000000 5.227323 2.491837 3.686413 2.192647 3.204940 2.883154 3.418584 1.102354 3.926704 2.224519 2.537942 4.714897 5.928593 4.938762 7.074147 6.271273 7.229434 4.105054 3.910373 2.739821 3.649219 0.000000 4.586971 3.632286 3.698661 2.249138 3.182617 3.385446 2.611119 1.105548 3.202585 2.243149 3.028471 4.865816 5.763748 5.503482 7.011686 6.798032 7.470180 4.198383 4.304169 3.786322 2.365501 1.786956 0.000000 3.702039 5.615799 5.233021 3.223339 2.233234 3.387224 2.216485 3.218520 1.105285 2.689541 4.701591 6.637621 7.255261 7.621556 8.657004 8.962901 9.433881 2.753986 3.803027 4.308807 2.426286 4.302970 3.226504 0.000000 2.790738 5.495522 5.048021 3.204620 2.207380 2.876578 2.210299 3.924939 1.101667 3.479056 4.566080 6.432337 7.016866 7.440457 8.414149 8.767252 9.209780 2.488779 2.750429 3.916838 2.964922 4.908741 4.275736 1.781897 0.000000 5.411438 5.101067 5.609080 3.314127 2.217849 3.393122 3.396177 2.238030 2.721577 1.104558 4.654129 6.932744 7.877903 7.545448 9.199364 8.917156 9.672176 2.713995 4.327342 3.755865 3.582697 2.972736 2.427796 2.429587 3.697207 0.000000 5.872529 4.298608 5.520623 3.201990 2.201852 2.811355 3.978511 2.214837 3.489499 1.104312 4.275166 6.748541 7.916517 7.072280 9.165399 8.451235 9.410762 2.538313 3.845458 2.629669 4.476429 2.370163 3.006905 3.713335 4.348681 1.785757 0.000000 2.462807 3.219198 1.026159 2.602030 4.683279 3.840627 2.592509 3.768367 4.126671 4.977644 2.056010 2.078897 2.526561 3.384231 3.932445 4.522460 4.754336 5.686646 3.869892 4.479699 2.604674 4.165721 3.774367 4.769673 4.529073 5.570040 5.758487 0.000000 3.993528 4.880348 2.630840 4.863071 6.950971 6.077243 4.732537 5.887850 6.257514 7.198497 4.013015 2.185644 1.097826 3.452146 2.175367 3.912615 3.442361 7.941437 5.979336 6.643044 4.476050 6.149642 5.696997 6.792319 6.538681 7.717208 7.972270 2.278546 0.000000 5.883594 2.191509 2.752094 4.302540 6.401853 5.111149 5.467510 4.878579 6.723982 6.226825 2.788195 2.174366 3.442944 1.090987 3.928021 2.188789 3.456139 7.304602 5.373518 4.884800 5.682429 4.329995 5.218713 7.463296 7.313446 7.101413 6.411653 3.755266 4.347899 0.000000 6.406710 6.409553 4.595404 7.064470 9.265723 8.238941 7.165184 7.985168 8.704783 9.407001 5.910379 3.444946 2.169233 3.932689 1.095580 3.436478 2.182328 10.259281 8.128920 8.620062 6.900415 8.012866 7.790621 9.254209 8.996793 9.976557 10.067452 4.611513 2.496001 5.023538 0.000000 7.733322 4.701505 4.666575 6.696774 8.869827 7.563255 7.676075 7.277642 9.053450 8.692870 5.161512 3.432820 3.910703 2.165559 3.434500 1.095924 2.177303 9.784483 7.703891 7.360049 7.741147 6.722280 7.450695 9.764113 9.583198 9.514518 8.890305 5.494653 5.008526 2.510584 4.345611 0.000000 7.954732 6.356927 5.359471 7.796308 10.070197 8.850748 8.361587 8.555494 9.877182 10.035777 6.356934 3.935326 3.441710 3.453296 2.183153 2.183381 1.095203 11.045651 8.843393 8.923556 8.237737 8.254852 8.514615 10.518791 10.290351 10.742225 10.461608 5.828389 4.347539 4.361655 2.519238 2.514091 0.000000 C14H16BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:17,15,16,13,14,10,8,9,6,5,12,7,11,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,17.1/rA:33BrO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s4;s4;s5s7;s5s8;s2s3s4;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6143983 0.2290030 0.1775842 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= 44643 LenC2= 8109 LenP2D= 26778. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 8.75D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 198 198 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -685.236827786421 -684.706966570416 0.529861216005 -685.172658137162 -0.465691566746 -685.364872089095 -0.192213951932 -685.546441990927 -0.181569901832 -685.558268495591 -0.011826504665 -685.564805115702 -0.006536620110 -685.565125311020 -0.000320195318 -685.565155242908 -0.000029931888 -685.565158479888 -0.000003236980 -685.565158762426 -0.000000282538 -685.565158800259 -0.000000037833 -685.565158803488 -0.000000003229 -685.565158803898 -0.000000000410 -685.565158803930 -0.000000000032 -685.565158803940 -0.000000000010 -685.565158804 16 6.731698627976e+02 -3.875270504832e+03 1.373387189986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769316. IVT= 145015 IEndB= 145015 NGot= 402653184 MDV= 188128599 LenX= 188128599 LenY= 188086949 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652647 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218634160. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.66D-15 1.00D-09 XBig12= 3.76D+02 1.26D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.66D-15 1.00D-09 XBig12= 1.05D+02 2.15D+00. 99 vectors produced by pass 2 Test12= 8.66D-15 1.00D-09 XBig12= 3.13D-01 6.07D-02. 99 vectors produced by pass 3 Test12= 8.66D-15 1.00D-09 XBig12= 9.32D-05 7.77D-04. 64 vectors produced by pass 4 Test12= 8.66D-15 1.00D-09 XBig12= 1.94D-08 1.95D-05. 5 vectors produced by pass 5 Test12= 8.66D-15 1.00D-09 XBig12= 2.35D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.00D-09 XBig12= 1.19D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.679 -17.454 179.525 1.239 6.851 108.962 370.989 -36.794 361.318 2.837 30.920 194.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2213.400S 2018-03-20T07:49:06.000+01:00 -18.73768 -14.04194 -10.00906 -9.97821 -9.95347 -9.94311 -9.91809 -9.91742 -9.91142 -9.90866 -9.90762 -9.90437 -9.90395 -9.90294 -9.90202 -9.89734 -0.95247 -0.86340 -0.82183 -0.76921 -0.74356 -0.69493 -0.67796 -0.67502 -0.66624 -0.64565 -0.58638 -0.55879 -0.55772 -0.52657 -0.50964 -0.50236 -0.48784 -0.47240 -0.44600 -0.43539 -0.42931 -0.39879 -0.38946 -0.38505 -0.38112 -0.37055 -0.36447 -0.35581 -0.35163 -0.33967 -0.33122 -0.32734 -0.31800 -0.31512 -0.31387 -0.30196 -0.30020 -0.28854 -0.27776 -0.26377 -0.25286 -0.25183 -0.22508 -0.20702 -0.19596 -0.07557 -0.05361 -0.03633 -0.00331 0.02316 0.03736 0.04438 0.06889 0.07249 0.09290 0.09500 0.09913 0.10627 0.10902 0.11401 0.11955 0.12711 0.13425 0.13809 0.13985 0.14781 0.15808 0.16256 0.17093 0.17808 0.18048 0.18820 0.19358 0.19550 0.21389 0.21741 0.22923 0.22995 0.23369 0.25188 0.26068 0.26316 0.26956 0.28025 0.28251 0.28976 0.29363 0.29625 0.30653 0.31685 0.32617 0.32992 0.33661 0.33929 0.34445 0.35967 0.36966 0.37333 0.37899 0.38630 0.39141 0.39751 0.40006 0.40359 0.40922 0.41935 0.42084 0.42747 0.43103 0.43778 0.43903 0.45340 0.45596 0.46774 0.47330 0.48109 0.49087 0.49736 0.50746 0.51504 0.53684 0.55221 0.55898 0.59168 0.60194 0.61691 0.62789 0.62962 0.66276 0.66957 0.70065 0.71446 0.73610 0.79306 0.80004 0.82691 0.83633 0.87996 0.90055 0.91264 0.91744 0.92561 0.94993 0.96414 0.98685 0.99725 1.01150 1.01880 1.02548 1.03944 1.06522 1.07985 1.10201 1.10926 1.13175 1.16168 1.17735 1.19567 1.20905 1.22414 1.23806 1.25394 1.29417 1.34369 1.37463 1.42662 1.44631 1.45895 1.49309 1.75597 7.09527 22.30286 22.41940 22.54533 22.55048 22.56095 22.56672 22.60804 22.62806 22.63458 22.66297 22.66921 22.67817 22.68858 22.77384 31.51690 41.57868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O 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 H H H H -0.047634 -0.258325 -0.433408 0.286900 -0.148957 -0.524670 -0.625086 -0.536027 -0.420280 -0.451967 0.088667 0.490132 -0.444253 -0.344319 -0.202939 -0.218851 -0.254284 0.247060 0.250667 0.264641 0.310113 0.290084 0.221676 0.219682 0.274946 0.206000 0.241268 0.305294 0.226123 0.308004 0.225955 0.225669 0.228120 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 -0.047634 -0.258325 -0.128114 0.286900 0.098103 -0.009362 -0.314972 -0.024267 0.074347 -0.004699 0.088667 0.490132 -0.218130 -0.036315 0.023016 0.006818 -0.026164 0.00000 9.39717704e-01 2.35750104e-01 8.35912643e-01 2.38678659e+02 -1.74535968e+01 1.79525028e+02 1.23863175e+00 6.85087853e+00 1.08961731e+02 -14.5633 -0.0007 -0.0002 0.0001 1.8178 8.6350 20.6199 39.7904 67.2282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0509 39.6102 67.2158 81.3892 82.4888 147.6741 181.3001 190.8466 235.5479 253.0486 281.1781 300.1485 343.6171 386.8788 407.9650 413.6162 479.4914 513.2826 554.2389 576.8096 602.0782 615.6653 674.9948 697.1018 699.4142 752.8600 757.8067 772.5105 795.0681 815.8129 845.2440 846.6058 861.3205 905.5973 915.3005 921.5487 924.8838 940.8856 958.8183 974.8485 981.4273 985.0594 1000.7686 1021.7247 1027.0182 1041.9062 1060.3622 1084.8095 1090.8450 1126.6756 1134.5692 1171.8643 1174.3336 1187.8180 1197.1770 1205.7812 1221.9105 1239.5053 1245.6965 1260.0269 1268.5481 1280.1856 1302.5822 1304.9253 1310.9368 1325.6307 1386.6530 1431.5973 1456.8094 1465.9210 1469.2454 1485.1672 1490.5736 1525.3160 1590.5317 1607.0464 1615.4095 3003.3437 3014.8971 3016.7380 3029.0860 3063.5994 3073.2833 3082.7497 3086.6210 3093.6031 3108.9171 3113.4041 3131.0755 3143.9383 3164.3665 3197.2186 3451.1066 5.5461 4.5126 6.6230 3.5291 5.1623 8.0386 5.6179 2.7279 3.9095 5.4863 3.2456 3.8195 7.2001 1.9700 2.9220 2.7119 2.9413 2.8233 5.8773 4.4183 3.5835 6.0754 1.2793 2.4927 3.5689 4.2614 3.4234 1.7165 3.9162 1.6425 2.5525 1.3781 4.6691 1.8444 2.8654 1.4466 2.1316 1.9982 2.4780 1.3513 2.4495 5.3662 1.3084 2.3136 1.9000 1.8551 2.0860 1.9657 1.6140 1.1711 1.2139 1.0579 1.5066 1.1215 1.7151 1.2405 1.9161 1.6184 1.3664 1.6397 1.6573 1.7440 1.5741 1.5367 1.5223 1.5600 7.2085 2.3950 1.0800 1.0833 1.0876 2.3794 1.1024 2.1800 8.1767 3.3100 6.1361 1.0591 1.0630 1.0630 1.0612 1.1039 1.0913 1.0920 1.1023 1.0994 1.1054 1.0883 1.0869 1.0935 1.1000 1.0949 1.0772 0.0011 0.0042 0.0176 0.0138 0.0207 0.1033 0.1088 0.0585 0.1278 0.2070 0.1512 0.2027 0.5009 0.1737 0.2865 0.2734 0.3984 0.4382 1.0637 0.8661 0.7654 1.3568 0.3434 0.7137 1.0286 1.4231 1.1583 0.6035 1.4586 0.6441 1.0744 0.5820 2.0409 0.8912 1.4144 0.7238 1.0743 1.0422 1.3422 0.7566 1.3901 3.0679 0.7721 1.4230 1.1807 1.1865 1.3819 1.3629 1.1316 0.8759 0.9206 0.8559 1.2241 0.9323 1.4483 1.0626 1.6855 1.4650 1.2493 1.5338 1.5713 1.6840 1.5736 1.5417 1.5414 1.6152 8.1664 2.8921 1.3505 1.3716 1.3832 3.0922 1.4431 2.9883 12.1874 5.0365 9.4342 5.6287 5.6929 5.6996 5.7369 6.1044 6.0729 6.1143 6.1876 6.1991 6.2951 6.2154 6.2783 6.3684 6.4895 6.5945 7.5589 3.5149 0.3520 1.3511 0.2847 2.1266 1.1602 3.5538 4.6887 2.5405 7.0195 5.9412 0.8461 6.2819 1.8939 0.0161 4.0129 1.5227 20.0708 17.3867 31.5653 2.4242 0.8744 26.5251 19.3933 38.8706 15.0650 1.0882 98.5182 3.3220 8.4040 3.2314 0.2912 16.2391 2.2447 11.8820 12.9304 3.2172 12.0248 10.4611 0.1315 1.3999 0.3424 2.7612 0.6933 9.0171 1.6672 1.5485 0.9555 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