Gaussian 09 GINC-KIMIK2027 CBGUSER 000181845 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.09409999999974 0 1 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26419.inp" -scrdir="/scratch/" chk=000181845.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181845 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 79 16 16 14 14 14 12 12 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 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 13 16 12 7 8 12 12 14 15 15 17 10 11 23 9 24 25 13 26 27 28 29 30 31 32 33 34 35 17 36 37 18 19 38 20 39 21 40 22 41 22 42 1.9077 1.4624 1.3741 1.2144 1.5161 1.4897 1.4036 1.4605 1.42 1.4267 1.3384 1.4077 1.5281 1.5293 1.1241 1.5337 1.1123 1.1168 1.5261 1.115 1.1126 1.0959 1.1023 1.0961 1.0992 1.0956 1.1023 1.1031 1.1044 1.3857 1.0757 1.0802 1.4008 1.4125 1.0772 1.3996 1.0858 1.3895 1.0881 1.3947 1.0922 1.4031 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 13 7 7 8 12 12 14 15 4 4 4 10 10 11 4 4 4 9 9 24 8 8 8 13 13 26 7 7 7 28 28 29 7 7 7 31 31 32 3 3 4 2 2 2 9 9 34 5 5 17 5 5 6 2 2 18 6 6 14 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 2 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 8 12 12 14 15 15 17 10 11 23 11 23 23 9 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 9 34 35 34 35 35 17 36 36 6 37 37 18 19 19 14 38 38 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 118.0839 115.0006 117.2662 121.8361 123.3099 130.2618 106.1839 106.975 109.2947 111.5197 105.6821 111.9026 108.8937 109.3296 113.7201 110.2583 107.2772 110.5892 109.3999 105.1874 112.6645 110.8235 109.8336 109.7596 108.7895 104.6453 110.9518 111.8332 112.0361 106.9196 107.7515 107.0866 112.0064 111.2704 111.4064 107.8337 107.2605 106.8076 125.0696 117.7507 117.0876 102.3143 108.472 108.7653 113.1082 113.0166 110.6774 106.3104 121.9782 131.6977 110.341 122.7117 126.9325 125.4697 112.6689 121.8612 110.1633 120.5463 129.2891 118.5678 121.9275 119.5038 118.842 119.5099 121.6481 119.744 119.505 120.7509 119.4814 119.9945 120.5241 119.4008 119.0957 121.5035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 14 14 15 15 12 12 15 15 12 12 14 14 17 17 15 15 4 4 4 11 11 11 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 36 36 2 2 19 19 2 2 18 18 16 16 39 39 16 16 40 40 18 18 41 41 19 19 42 42 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 16 16 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 34 35 18 19 10 11 23 10 11 23 9 24 25 9 24 25 3 5 3 5 3 4 3 4 17 36 17 36 6 37 6 37 5 37 14 38 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 26 27 13 26 27 13 26 27 2 34 35 2 34 35 2 34 35 6 38 6 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 179.5026 -60.7316 59.7115 -1.5841 178.5532 -145.6996 90.0445 -28.658 60.777 -63.4789 177.8186 -79.8664 155.2707 41.239 72.3282 -52.5347 -166.5664 2.0447 -174.375 -149.5563 34.024 32.4485 -150.8624 -141.0556 35.6335 -176.4433 2.3557 -1.6008 177.1982 175.8948 -2.7942 1.5446 -177.1444 -0.8375 177.7825 -0.2136 -179.8369 173.1423 -67.5749 52.6656 -62.8267 56.4561 176.6966 58.1488 177.4317 -62.3278 -55.077 -175.8609 65.0677 -177.8527 61.3634 -57.708 61.4246 -59.3592 -178.4306 -81.8244 41.5968 156.7311 42.861 166.2822 -78.5835 158.2643 -78.3144 36.8199 -168.0459 75.4833 -51.2711 67.9434 -48.5274 -175.2818 -46.0099 -162.4808 70.7648 1.1584 -179.2608 -177.4773 2.1035 -179.8699 -0.2235 -0.0191 179.6274 179.9088 -0.0662 0.0404 -179.9346 -0.056 179.8895 -179.7112 0.2343 0.0134 -179.9999 179.9878 -0.0254 -179.9142 0.1116 0.1409 -179.8333 179.936 -0.0897 -0.0506 179.9237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 14706 NPrTT= 74043 LenC2= 12908 LenP2D= 40473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 7.47D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00292 0.00382 0.00394 0.00508 0.00561 0.00855 0.01182 0.01283 0.01323 0.01790 0.01816 0.01946 0.01998 0.02027 0.02074 0.02086 0.02095 0.02100 0.02110 0.02125 0.02133 0.02163 0.02534 0.02767 0.03595 0.04074 0.04177 0.04761 0.04942 0.04991 0.05307 0.05459 0.05526 0.05558 0.05580 0.05736 0.05798 0.05815 0.06039 0.08351 0.09493 0.10967 0.12043 0.12985 0.13417 0.15284 0.15898 0.15966 0.15993 0.15997 0.15999 0.16000 0.16001 0.16004 0.16011 0.16031 0.16062 0.16301 0.17947 0.18239 0.19807 0.21758 0.22016 0.22263 0.22500 0.22855 0.23225 0.23867 0.24230 0.24422 0.24761 0.24999 0.25338 0.25496 0.26302 0.28820 0.29282 0.29530 0.29847 0.30542 0.31112 0.31389 0.32019 0.32144 0.32275 0.32419 0.33182 0.33343 0.33467 0.33582 0.33846 0.34106 0.34125 0.34176 0.34551 0.34566 0.34996 0.35214 0.35304 0.35924 0.36292 0.36442 0.36693 0.37012 0.37973 0.40668 0.41147 0.41815 0.43331 0.43837 0.44907 0.45274 0.46040 0.46311 0.47350 0.49428 0.52025 0.55379 0.89337 RFO step: Lambda=-2.85645976D-07. 1 2 3 0.00273941 0.00000275 0.00000000 0.00000144 0.00000012 0.00000012 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 R36 R37 R38 R39 R40 R41 R42 R43 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 A67 A68 A69 A70 A71 A72 A73 A74 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 3.71397 2.78228 2.65331 2.38623 2.85440 2.81541 2.61209 2.75900 2.66092 2.66338 2.53459 2.66672 2.91996 2.92444 2.09291 2.92541 2.07965 2.09059 2.89337 2.08792 2.09082 2.08784 2.08245 2.08776 2.08718 2.08875 2.08093 2.09642 2.09766 2.63004 2.05210 2.05423 2.67758 2.67806 2.05431 2.67355 2.06669 2.66089 2.06716 2.65894 2.06683 2.67000 2.06661 2.05487 2.02607 2.06619 2.18041 2.15424 2.25550 1.85982 1.84135 1.93671 1.97289 1.81766 1.95597 1.88334 1.88925 1.98396 1.91156 1.88830 1.90163 1.90348 1.87164 1.96391 1.93911 1.88640 1.90786 1.90033 1.86300 1.90978 1.93586 1.93858 1.89027 1.88787 1.90023 1.95072 1.90805 1.92662 1.88203 1.89842 1.89675 2.18217 2.07802 2.02286 1.85490 1.91207 1.91846 1.94394 1.93639 1.89782 1.84824 2.11681 2.31755 1.94534 2.14546 2.19112 2.17333 2.01313 2.09672 1.92957 2.11188 2.24171 2.08855 2.12111 2.07352 2.09784 2.07606 2.10929 2.08774 2.09166 2.10378 2.08146 2.09682 2.10491 2.08559 2.08352 2.11407 3.13398 -1.04703 1.03732 -0.01669 3.12611 -2.23075 1.83792 -0.20866 1.05843 -1.15608 3.08052 -1.19223 2.95947 0.92474 1.79090 -0.34059 -2.37532 0.18424 -2.93927 -2.79556 0.36412 0.66173 -2.49680 -2.27867 0.84598 -3.00742 0.10187 -0.02803 3.08126 2.98841 -0.10188 0.02170 -3.06859 -0.00587 3.08280 -0.01265 3.13573 3.02556 -1.17328 0.94251 -1.03383 1.05051 -3.11689 1.04454 3.12888 -1.03852 -0.97182 -3.05408 1.14356 3.10708 1.02482 -1.06072 1.03219 -1.05007 -3.13561 -1.15784 0.98793 3.02640 0.97913 3.12489 -1.11982 3.01687 -1.12054 0.91793 3.12213 1.04068 -1.07607 0.95895 -1.12250 3.04394 -1.07017 3.13157 1.01482 0.02568 -3.12334 -3.07828 0.05588 -3.14106 -0.00110 -0.00073 3.13923 3.14131 -0.00008 0.00087 -3.14053 0.00005 3.14143 -3.13995 0.00143 -0.00033 3.14122 3.14106 -0.00057 -3.14120 0.00049 0.00061 -3.14089 3.14134 -0.00035 -0.00021 3.14128 0.00001 -0.00002 0.00004 0.00018 -0.00007 -0.00001 0.00002 -0.00008 0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00009 -0.00008 0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00007 0.00000 -0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 -0.00005 -0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 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-0.00046 -0.00060 -0.00062 -0.00063 -0.00023 -0.00024 -0.00003 -0.00012 -0.00012 0.00009 -0.00006 -0.00007 0.00014 0.00254 0.00266 0.00256 0.00229 0.00242 0.00232 0.00243 0.00256 0.00246 -0.00074 -0.00075 -0.00067 -0.00062 -0.00062 -0.00055 -0.00097 -0.00097 -0.00090 0.00158 0.00039 0.00059 -0.00060 -0.00012 0.00008 0.00009 0.00029 0.00011 0.00013 -0.00009 -0.00007 -0.00003 0.00007 -0.00023 -0.00012 0.00002 0.00003 0.00001 0.00001 0.00004 -0.00003 -0.00006 -0.00014 -0.00004 0.00004 -0.00004 0.00003 0.00007 -0.00009 0.00009 0.00023 -0.00019 -0.00007 0.00008 -0.00035 0.00012 -0.00001 -0.00003 0.00016 -0.00001 0.00012 0.00008 0.00017 -0.00011 0.00006 -0.00009 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00005 0.00001 -0.00011 0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00028 -0.00034 0.00005 0.00007 -0.00002 -0.00006 -0.00015 0.00026 0.00007 -0.00020 0.00015 -0.00011 -0.00012 -0.00016 0.00013 0.00020 -0.00017 0.00013 0.00008 -0.00027 -0.00029 0.00027 0.00002 0.00019 -0.00009 0.00006 0.00001 -0.00001 0.00006 -0.00003 0.00010 -0.00033 -0.00003 0.00011 0.00014 0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00001 0.00021 0.00008 -0.00015 -0.00002 -0.00002 -0.00019 0.00024 0.00005 0.00001 -0.00013 0.00001 -0.00008 0.00008 0.00002 -0.00007 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00007 -0.00004 -0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00008 -0.00007 -0.00001 0.00008 -0.00082 -0.00080 -0.00068 0.00140 0.00118 -0.00194 -0.00175 -0.00179 -0.00119 -0.00100 -0.00104 -0.00009 -0.00014 -0.00029 -0.00084 -0.00089 -0.00103 0.00056 0.00105 0.00134 0.00184 -0.00052 -0.00099 -0.00126 -0.00172 -0.00136 -0.00054 -0.00076 0.00006 0.00024 0.00148 -0.00040 0.00084 0.00137 0.00009 -0.00188 -0.00072 -0.00047 -0.00049 -0.00049 -0.00040 -0.00043 -0.00042 -0.00055 -0.00058 -0.00057 -0.00024 -0.00023 -0.00002 -0.00008 -0.00007 0.00014 -0.00008 -0.00007 0.00014 0.00205 0.00226 0.00217 0.00190 0.00211 0.00202 0.00208 0.00229 0.00220 -0.00056 -0.00054 -0.00046 -0.00046 -0.00044 -0.00037 -0.00086 -0.00084 -0.00076 0.00164 0.00037 0.00069 -0.00058 -0.00013 0.00007 0.00010 0.00030 0.00011 0.00013 -0.00010 -0.00008 -0.00004 0.00008 -0.00023 -0.00011 0.00003 0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00006 -0.00015 -0.00005 0.00003 -0.00005 0.00004 3.71404 2.78219 2.65340 2.38646 2.85421 2.81534 2.61216 2.75865 2.66104 2.66336 2.53456 2.66688 2.91995 2.92457 2.09299 2.92558 2.07954 2.09065 2.89328 2.08795 2.09078 2.08786 2.08246 2.08774 2.08719 2.08871 2.08095 2.09647 2.09767 2.62993 2.05211 2.05423 2.67760 2.67800 2.05431 2.67354 2.06666 2.66092 2.06716 2.65894 2.06684 2.66999 2.06660 2.05488 2.02603 2.06647 2.18007 2.15429 2.25557 1.85980 1.84129 1.93655 1.97315 1.81772 1.95578 1.88349 1.88914 1.98384 1.91139 1.88843 1.90183 1.90332 1.87177 1.96400 1.93883 1.88610 1.90814 1.90035 1.86319 1.90969 1.93592 1.93859 1.89026 1.88793 1.90020 1.95081 1.90772 1.92659 1.88215 1.89856 1.89676 2.18218 2.07800 2.02286 1.85478 1.91208 1.91867 1.94402 1.93624 1.89780 1.84823 2.11662 2.31779 1.94539 2.14548 2.19099 2.17334 2.01305 2.09680 1.92959 2.11181 2.24175 2.08851 2.12113 2.07354 2.09781 2.07613 2.10925 2.08769 2.09169 2.10381 2.08141 2.09679 2.10499 2.08553 2.08351 2.11415 3.13316 -1.04782 1.03664 -0.01528 3.12729 -2.23268 1.83617 -0.21045 1.05725 -1.15709 3.07948 -1.19232 2.95933 0.92445 1.79006 -0.34147 -2.37635 0.18479 -2.93822 -2.79422 0.36596 0.66121 -2.49779 -2.27992 0.84426 -3.00878 0.10133 -0.02879 3.08131 2.98865 -0.10040 0.02130 -3.06775 -0.00450 3.08289 -0.01453 3.13501 3.02510 -1.17378 0.94202 -1.03423 1.05008 -3.11731 1.04399 3.12830 -1.03909 -0.97206 -3.05430 1.14354 3.10700 1.02476 -1.06058 1.03211 -1.05013 -3.13547 -1.15579 0.99019 3.02857 0.98103 3.12701 -1.11780 3.01896 -1.11825 0.92013 3.12157 1.04015 -1.07653 0.95849 -1.12294 3.04357 -1.07103 3.13073 1.01405 0.02732 -3.12297 -3.07759 0.05530 -3.14119 -0.00103 -0.00062 3.13953 3.14143 0.00005 0.00077 -3.14061 0.00002 3.14151 -3.14018 0.00131 -0.00030 3.14125 3.14107 -0.00056 -3.14115 0.00045 0.00055 -3.14104 3.14129 -0.00031 -0.00026 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000025 0.009907 0.002739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.123648e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 13 16 12 7 8 12 12 14 15 15 17 10 11 23 9 24 25 13 26 27 28 29 30 31 32 33 34 35 17 36 37 18 19 38 20 39 21 40 22 41 22 42 1.9653 1.4723 1.4041 1.2627 1.5105 1.4899 1.3823 1.46 1.4081 1.4094 1.3412 1.4112 1.5452 1.5475 1.1075 1.5481 1.1005 1.1063 1.5311 1.1049 1.1064 1.1048 1.102 1.1048 1.1045 1.1053 1.1012 1.1094 1.11 1.3918 1.0859 1.0871 1.4169 1.4172 1.0871 1.4148 1.0936 1.4081 1.0939 1.4071 1.0937 1.4129 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 A67 A68 A69 A70 A71 A72 A73 A74 13 7 7 8 12 12 14 15 4 4 4 10 10 11 4 4 4 9 9 24 8 8 8 13 13 26 7 7 7 28 28 29 7 7 7 31 31 32 3 3 4 2 2 2 9 9 34 5 5 17 5 5 6 2 2 18 6 6 14 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 2 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 8 12 12 14 15 15 17 10 11 23 11 23 23 9 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 9 34 35 34 35 35 17 36 36 6 37 37 18 19 19 14 38 38 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 117.7353 116.0852 118.3839 124.9284 123.4287 129.2305 106.5597 105.5015 110.965 113.038 104.144 112.0691 107.9074 108.2459 113.6726 109.5242 108.1917 108.9556 109.0615 107.2369 112.5239 111.1026 108.0826 109.3126 108.8808 106.7418 109.4224 110.9164 111.0723 108.3043 108.1668 108.8751 111.7678 109.3232 110.3871 107.8326 108.7714 108.6757 125.0292 119.0616 115.9013 106.2782 109.5534 109.9196 111.3798 110.947 108.7368 105.8966 121.284 132.7859 111.4598 122.9261 125.5417 124.5227 115.3439 120.1334 110.5564 121.0017 128.4405 119.6649 121.5309 118.8042 120.1972 118.9493 120.8535 119.6186 119.8434 120.538 119.2587 120.1388 120.6025 119.4958 119.3772 121.1271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 16 16 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 14 14 15 15 12 12 15 15 12 12 14 14 17 17 15 15 4 4 4 11 11 11 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 36 36 2 2 19 19 2 2 18 18 16 16 39 39 16 16 40 40 18 18 41 41 19 19 42 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 16 16 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 34 35 18 19 10 11 23 10 11 23 9 24 25 9 24 25 3 5 3 5 3 4 3 4 17 36 17 36 6 37 6 37 5 37 14 38 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 26 27 13 26 27 13 26 27 2 34 35 2 34 35 2 34 35 6 38 6 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 179.5636 -59.9904 59.4343 -0.956 179.1131 -127.8123 105.3051 -11.9551 60.6438 -66.2387 176.5011 -68.3098 169.565 52.9834 102.611 -19.5142 -136.0958 10.556 -168.4079 -160.1737 20.8624 37.9145 -143.0561 -130.5581 48.4713 -172.3122 5.8365 -1.6058 176.5429 171.2231 -5.8375 1.2433 -175.8173 -0.3365 176.6312 -0.725 179.664 173.3521 -67.2241 54.0017 -59.2342 60.1896 -178.5846 59.8476 179.2715 -59.5027 -55.6811 -174.9858 65.5211 178.0228 58.718 -60.7751 59.1404 -60.1644 -179.6575 -66.3395 56.6039 173.4 56.0998 179.0433 -64.1607 172.8542 -64.2024 52.5937 178.8851 59.6269 -61.6541 54.944 -64.3143 174.4048 -61.316 179.4258 58.1448 1.4716 -178.9541 -176.3726 3.2017 -179.9694 -0.063 -0.0416 179.8648 179.9839 -0.0047 0.0498 -179.9388 0.0031 179.9907 -179.9058 0.0818 -0.0191 179.9788 179.9693 -0.0328 -179.9776 0.0278 0.0348 -179.9597 179.9856 -0.0198 -0.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.09409999999974 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036352 0.000000 9.912158 5.380040 0.000000 10.054933 4.550093 2.324603 0.000000 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221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21210 0.78924 1.05655 1.27542 1.34227 0.26472 0.45365 0.53733 0.01336 0.02394 0.02134 1.13229 0.85936 0.94283 0.90119 0.97201 1.18438 1.29397 0.14542 0.37674 0.45215 1.13242 0.85923 0.96884 0.84712 1.04669 1.30845 1.06446 0.36949 0.41288 0.20050 1.15927 0.83099 0.82002 0.74152 1.10732 0.96306 0.97966 0.35224 0.12078 0.09113 1.15930 0.83091 0.83370 0.73844 1.06277 0.98989 1.01240 0.32057 0.15316 0.14643 1.15985 0.83030 0.89224 0.76567 0.86936 1.01224 1.01633 0.17841 0.14165 0.21725 1.17443 0.81413 0.73893 0.54129 0.88156 0.76897 0.91441 0.02476 0.06477 0.08481 1.17432 0.81418 0.72821 0.66951 0.86401 0.96061 0.80401 0.10808 0.22858 0.10213 1.17425 0.81408 0.72259 0.64016 0.85958 0.88381 0.93322 0.05207 0.12182 0.19787 1.17419 0.81430 0.72369 0.70135 0.86685 0.93333 0.93180 0.13376 0.21953 0.22285 1.17420 0.81429 0.72412 0.69522 0.89485 0.92308 0.91258 0.16587 0.20570 0.18986 1.17441 0.81430 0.79055 0.16414 0.80093 0.84540 0.87375 0.14272 0.06140 0.03770 1.17439 0.81410 0.74778 0.63570 0.71614 0.91079 0.96893 0.01189 0.10178 0.20006 1.17437 0.81425 0.76492 0.43279 0.82554 0.84566 0.92695 0.19179 0.02442 0.15968 1.17441 0.81429 0.77853 0.43500 0.87973 0.85169 0.84014 0.19062 0.11994 0.13007 1.17441 0.81403 0.77931 0.26674 0.83595 0.90307 0.81863 -0.10266 -0.03465 0.17358 1.17438 0.81426 0.76396 0.49368 0.84353 0.93965 0.82386 0.20095 0.17203 0.10967 1.17427 0.81414 0.74862 0.51042 0.94429 0.89836 0.81723 0.12381 0.06562 0.25442 1.17432 0.81409 0.75168 0.53652 0.90586 0.93270 0.80182 0.03230 0.19944 0.23649 1.17437 0.81404 0.75383 0.52198 0.90379 0.93652 0.78546 -0.09925 0.16361 0.21181 1.17438 0.81408 0.75677 0.49764 0.95034 0.89601 0.77947 0.11496 -0.03142 0.19324 1.17442 0.81404 0.74413 0.66082 0.82130 0.89954 0.85067 -0.01888 0.05584 0.25518 0.51201 0.28871 0.51181 0.25267 0.51060 0.25834 0.51063 0.26353 0.50605 0.26072 0.51291 0.26728 0.50613 0.22451 0.51287 0.26134 0.51804 0.26836 0.51267 0.26442 0.50567 0.22216 0.51830 0.25148 0.51533 0.26274 0.51160 0.19256 0.51464 0.20827 0.51644 0.21774 0.51730 0.21260 0.51342 0.22420 0.51375 0.23814 0.51391 0.23527 -2.6588 4.5017 1.2300 5.3710 -154.6276 -139.6117 -145.5452 -8.1413 -5.0565 8.8480 -8.0327 6.9831 1.0496 -8.1413 -5.0565 8.8480 -278.8971 86.5528 15.2603 -47.7141 103.7545 30.3260 -62.7552 26.9151 -28.4060 -2.2522 -11468.8484 -2915.5763 -844.1054 1127.8653 -205.8113 763.2883 130.1218 -258.4864 52.5114 -2324.3976 -2073.8499 -649.1245 51.2559 -17.1159 301.4465 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 0 0 0 0 0 0 0 0 0 346.09409999999974 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177215 0.000000 9.771967 5.616808 0.000000 9.814869 4.427260 2.347097 0.000000 9.649633 5.286931 2.348863 2.409425 0.000000 10.677007 6.708880 4.506073 4.369505 2.273437 0.000000 10.387283 4.948585 2.848633 1.510485 3.795685 5.805814 0.000000 9.596161 3.810361 3.701290 1.489852 2.910861 4.324171 2.545635 0.000000 8.465636 2.403282 4.493712 2.543270 3.957678 5.409816 3.183194 1.548061 0.000000 11.752146 6.478310 3.075946 2.517797 4.297159 6.147559 1.545174 3.691843 4.632790 0.000000 9.541567 4.624178 3.048507 2.550693 4.529469 6.733234 1.547549 3.536131 3.590456 2.565026 0.000000 9.647745 4.960733 1.262737 1.382256 1.460000 3.687737 2.485408 2.547248 3.524552 3.039925 3.130813 0.000000 7.056652 1.472319 4.367639 3.127494 3.831159 5.319030 3.945478 2.560609 1.531106 5.405289 3.925705 3.577529 0.000000 9.072084 5.633381 2.944484 3.650420 1.408096 2.303827 4.975261 4.091695 4.846299 5.500215 5.420142 2.525754 4.292690 0.000000 10.603095 6.036223 3.573073 3.109813 1.409399 1.341247 4.513455 3.170341 4.431268 4.854972 5.546744 2.592448 4.582952 2.258407 0.000000 4.776809 1.404073 6.209940 5.460235 5.932275 7.273383 6.028412 5.005825 3.726273 7.520188 5.496178 5.721444 2.462374 5.960944 6.787613 0.000000 9.740549 6.468017 4.197354 4.606512 2.234562 1.411169 6.026214 4.763517 5.609319 6.470670 6.659109 3.638104 5.144245 1.391756 2.191360 6.787284 0.000000 4.253919 2.496807 5.907717 5.630845 5.563117 6.794000 6.382835 5.375272 4.396069 7.765704 5.850689 5.544716 2.895542 5.270379 6.501576 1.416915 6.070763 0.000000 4.247995 2.383959 7.504750 6.698001 7.336164 8.657835 7.098019 6.190070 4.775777 8.613841 6.438579 7.059267 3.734185 7.373322 8.169974 1.417168 8.182613 2.456036 0.000000 2.926684 3.765444 7.001574 6.975303 6.735380 7.843679 7.692589 6.781390 5.802748 9.039441 7.034741 6.772940 4.309615 6.236662 7.693272 2.448169 6.970118 1.414781 2.828569 0.000000 2.929724 3.689616 8.390266 7.858337 8.257729 9.501187 8.291666 7.439918 6.091756 9.773617 7.527394 8.056809 4.909922 8.090374 9.143663 2.449172 8.868489 2.836728 1.408084 2.455903 0.000000 1.965349 4.212391 8.157130 7.964626 7.984410 9.128246 8.539866 7.679846 6.508982 9.951335 7.777370 7.919644 5.125982 7.584570 8.921381 2.811461 8.322218 2.439073 2.433871 1.407052 1.412901 0.000000 10.668423 4.877636 3.905385 2.079842 4.477510 6.291764 1.107521 2.463183 2.922648 2.160221 2.166741 3.344285 4.033959 5.725773 4.981089 6.107570 6.665452 6.679474 7.064033 8.031990 8.350208 8.764116 0.000000 9.564013 4.110186 3.928714 2.127598 2.440188 3.394302 3.470380 1.100501 2.171267 4.443806 4.449754 2.676149 2.766207 3.509216 2.395515 5.160966 3.927726 5.337317 6.420535 6.703406 7.590577 7.698354 3.518347 0.000000 10.554414 4.577367 4.429539 2.114871 3.704138 4.856179 2.734091 1.106292 2.176923 3.645835 3.967699 3.317301 3.501109 4.989660 3.661037 5.871420 5.529994 6.376218 6.950956 7.789581 8.262275 8.615050 2.286271 1.776660 0.000000 8.666414 2.593108 4.703862 2.801464 4.676703 6.340942 2.875966 2.202017 1.104877 4.377721 3.030856 3.928012 2.164254 5.615829 5.265326 3.939706 6.511347 4.789026 4.796942 6.149038 6.151334 6.713149 2.437422 3.097841 2.557481 0.000000 8.686286 2.640362 5.517560 3.466660 4.676527 5.759000 4.115452 2.164234 1.106415 5.495339 4.620923 4.463210 2.159821 5.534275 4.889138 3.970963 6.094142 4.782709 4.856956 6.146496 6.200639 6.735677 3.656989 2.508605 2.436890 1.774594 0.000000 12.300460 7.028869 3.992130 3.465839 5.384215 7.248131 2.177980 4.521193 5.272803 1.104837 2.798898 4.079816 6.113201 6.563110 5.948796 8.086899 7.566887 8.440771 9.068528 9.691979 10.239133 10.508661 2.483881 5.378892 4.355386 4.810872 6.099841 0.000000 11.706325 6.847126 2.469865 2.840871 4.090058 5.990289 2.194931 4.230977 5.199009 1.101986 2.828288 2.836962 5.712286 5.123114 4.796313 7.742800 6.149980 7.800318 8.895320 8.996236 9.956903 9.989659 3.087737 4.830757 4.393977 5.040786 6.146745 1.788797 0.000000 12.419139 6.943232 3.597033 2.739977 4.289249 5.815391 2.199021 3.666561 4.852177 1.104794 3.527820 3.304510 5.780898 5.594400 4.520495 8.060748 6.364293 8.311323 9.194967 9.631508 10.399262 10.582162 2.506490 4.283924 3.386747 4.746908 5.571684 1.789517 1.795177 0.000000 8.600970 3.625456 3.567507 2.805384 4.694310 6.848475 2.209644 3.408883 2.999075 3.532482 1.104485 3.460060 3.153472 5.473925 5.734629 4.481589 6.702798 4.966798 5.358875 6.153483 6.470952 6.802886 2.521831 4.309643 3.968155 2.355706 4.004987 3.806127 3.851726 4.382725 0.000000 10.202214 5.365073 3.966923 3.490103 5.571054 7.752593 2.179143 4.397105 4.385728 2.794042 1.105321 4.146454 4.852027 6.494413 6.527462 6.244385 7.728274 6.715428 7.030195 7.849300 8.116737 8.472331 2.492089 5.386031 4.632397 3.628201 5.327365 2.572713 3.158624 3.802096 1.785872 0.000000 9.402118 5.056745 2.422773 2.858397 4.326689 6.593689 2.189707 4.079479 4.254657 2.825133 1.101182 2.923233 4.277581 5.020538 5.501989 5.717956 6.340029 5.818304 6.729419 6.899061 7.680210 7.743056 3.087410 4.823082 4.662360 3.880905 5.343514 3.167146 2.642041 3.841865 1.793111 1.792717 0.000000 6.998918 2.119378 3.533404 2.826351 3.471655 5.282233 3.553640 2.830490 2.193954 4.943350 3.280764 2.994805 1.109379 3.838449 4.511075 2.751909 4.918814 2.850999 4.065843 4.199267 5.100402 5.139948 3.920021 3.121940 3.859824 2.552440 3.096190 5.657444 5.077267 5.469230 2.579043 4.277226 3.406023 0.000000 6.998994 2.124508 4.649561 3.549945 3.573017 4.655764 4.658502 2.840262 2.188990 6.009128 4.825643 3.757966 1.110035 3.826028 4.153805 2.753954 4.450388 2.835556 4.078519 4.188395 5.110243 5.140305 4.798796 2.593260 3.803155 3.094025 2.500165 6.831249 6.242820 6.252357 4.162810 5.815980 5.061931 1.803895 0.000000 8.446061 5.561115 2.820115 3.999995 2.179454 3.372370 5.150625 4.612825 5.141381 5.722764 5.285907 2.793559 4.353542 1.085925 3.289925 5.694438 2.273634 4.855532 7.073095 5.689219 7.668095 7.056464 5.995833 4.206615 5.596652 5.794067 5.932308 6.718274 5.234021 6.008986 5.295426 6.346695 4.723841 3.687132 4.006814 0.000000 11.346716 6.336640 3.985555 3.047054 2.198555 2.162335 4.302393 2.967539 4.405429 4.511170 5.560251 2.933615 4.908003 3.298239 1.087052 7.260448 3.249140 7.162153 8.595065 8.430688 9.673879 9.588081 4.599690 2.319438 3.124236 5.164995 4.766352 5.557685 4.635061 3.967988 5.825934 6.441785 5.677217 4.948861 4.604790 4.282124 0.000000 9.771706 7.135902 5.111014 5.665148 3.299003 2.180244 7.079370 5.778560 6.517361 7.525946 7.633037 4.663963 5.909656 2.236067 3.220893 7.287646 1.087096 6.423009 8.644622 7.147199 9.194155 8.515464 7.729004 4.903425 6.559608 7.447478 6.946568 8.618402 7.153719 7.431665 7.630614 8.711364 7.256021 5.696786 5.117625 2.806139 4.238693 0.000000 5.091497 2.793625 5.062376 4.960686 4.581549 5.790540 5.871103 4.816002 4.118016 7.161207 5.484511 4.690792 2.596444 4.193506 5.546095 2.196463 5.006296 1.093643 3.456550 2.165331 3.930189 3.422491 6.285137 4.661504 5.879041 4.658792 4.623505 7.929981 7.113171 7.654673 4.745179 6.451035 5.349794 2.373155 2.337520 3.781574 6.282389 5.370997 0.000000 5.111221 2.566666 7.947474 6.885702 7.816247 9.171600 7.141059 6.275295 4.764088 8.674713 6.512717 7.441694 4.035905 8.023692 8.581222 2.169262 8.835541 3.439285 1.093892 3.922313 2.181550 3.433673 6.947148 6.618841 6.894458 4.624501 4.711265 9.037150 9.076615 9.235252 5.411653 6.983854 6.961268 4.498521 4.517957 7.805222 8.882182 9.374969 4.353522 0.000000 3.029560 4.665053 7.107587 7.378207 6.812725 7.787610 8.178930 7.298457 6.494707 9.430866 7.543747 6.975573 4.966587 6.101498 7.783432 3.439359 6.767086 2.176664 3.922287 1.093719 3.447032 2.177130 8.630248 7.119354 8.353116 6.916800 6.897339 10.138186 9.271225 10.013546 6.761135 8.404765 7.266773 4.729263 4.711458 5.463512 8.620695 6.800916 2.486004 5.016026 0.000000 3.033451 4.557074 9.401504 8.812030 9.319579 10.563372 9.157996 8.358776 6.948453 10.649931 8.344139 9.077140 5.871796 9.180442 10.190775 3.440987 9.953060 3.930330 2.173709 3.446450 1.093603 2.182995 9.150339 8.553420 9.123045 6.921158 6.983487 11.050527 10.872911 11.292838 7.267720 8.843788 8.543211 6.100533 6.114677 8.756551 10.686467 10.271948 5.023765 2.518183 4.350306 0.000000 0.3733228 0.0786340 0.0716931 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= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14706 NPrTT= 74043 LenC2= 12805 LenP2D= 39940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 7.99D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 254 254 254 254 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -948.104569283972 -948.005282059154 0.099287224818 -948.370000417966 -0.364718358813 -948.394243580406 -0.024243162440 -948.513969173594 -0.119725593188 -948.521439667658 -0.007470494064 -948.523026544917 -0.001586877259 -948.523223349187 -0.000196804270 -948.523237599738 -0.000014250551 -948.523238420187 -0.000000820449 -948.523238561684 -0.000000141496 -948.523238577734 -0.000000016051 -948.523238578919 -0.000000001184 -948.523238579018 -0.000000000099 -948.523238579000 0.000000000018 -948.523238579 15 9.357204142692e+02 -5.703238136092e+03 2.068956529592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=593747698. IVT= 226129 IEndB= 226129 NGot= 939524096 MDV= 354768632 LenX= 354768632 LenY= 354700070 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.04606621e+00 1.77110024e+00 4.83920810e-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 34 35 36 37 38 39 40 41 42 35 8 8 7 7 7 6 6 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 1 1 1 1 0.018667846 -0.010386482 -0.004478792 -0.009326791 0.007441315 0.002227683 -0.008889562 0.007186171 -0.067246861 0.007584701 -0.006117861 0.000005534 0.001672109 -0.007947984 0.012415386 -0.004734479 -0.004482838 0.008095090 -0.002536294 -0.004935809 0.006247721 -0.011451722 0.000448647 0.012648014 0.000063233 0.006498801 0.002114727 -0.007807347 -0.001781701 -0.006952253 0.007177242 0.003469120 -0.009748081 0.001899460 -0.002178875 0.059766468 0.005942371 0.010669467 0.002137284 -0.005465749 0.006640277 0.006437341 0.012096754 0.001733739 -0.016725096 0.007579256 0.009669481 0.002110639 -0.005312770 0.006994403 0.005105008 -0.004699926 -0.000914830 -0.000044681 -0.001953476 -0.002341140 -0.000494767 0.000154148 -0.010305564 -0.003217548 0.011604349 0.004646433 0.000750127 -0.003124933 0.001850594 0.000830536 0.001781611 -0.007864733 -0.007249590 0.002456818 0.005779293 -0.003622583 0.001937457 -0.004239597 -0.005944510 0.001363547 -0.008049804 0.006797134 -0.001005887 -0.006121843 -0.001252676 -0.001279729 0.006610409 -0.000066693 0.002316859 0.000594146 0.000303428 -0.002341139 -0.001558822 0.005619489 -0.000162623 0.003387588 -0.000822973 -0.003441518 0.006067643 0.000451079 -0.001625635 -0.001633620 0.000866509 -0.002896250 -0.003113134 -0.001149789 -0.004437674 -0.002566862 0.000506038 0.001548651 0.003421163 -0.006892049 -0.003685241 -0.000212236 0.002789852 0.003562982 -0.005733323 -0.002179291 -0.004731757 -0.002419944 -0.000563650 -0.000918668 0.003042813 0.000968741 0.000869793 -0.001194729 -0.000402149 0.001549985 -0.000049771 -0.000139798 0.067246861 0.009757780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.540486642748 -948.540609646658 -0.000123003909 -948.540605306231 0.000004340427 -948.540610798547 -0.000005492316 -948.540610901997 -0.000000103450 -948.540610977431 -0.000000075433 -948.540610980302 -0.000000002871 -948.540610980445 -0.000000000143 -948.540610980524 -0.000000000079 -948.540610980462 0.000000000062 -948.540610980 10 9.351058358221e+02 -5.635684275698e+03 2.035466823859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=593747698. IVT= 226129 IEndB= 226129 NGot= 939524096 MDV= 354768632 LenX= 354768632 LenY= 354700070 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806626 -18.760049 -14.077201 -14.060795 -14.002164 -10.053983 -9.980264 -9.972823 -9.967262 -9.966669 -9.965038 -9.962969 -9.945867 -9.928858 -9.928514 -9.927919 -9.927363 -9.925247 -9.921399 -9.897644 -9.896076 -0.992382 -0.983233 -0.940351 -0.884280 -0.818967 -0.803659 -0.756036 -0.741983 -0.724445 -0.699306 -0.691986 -0.679751 -0.647415 -0.632658 -0.613247 -0.585566 -0.570164 -0.562813 -0.549769 -0.543117 -0.523657 -0.502289 -0.489713 -0.458436 -0.449698 -0.443952 -0.436779 -0.432826 -0.418318 -0.414150 -0.413205 -0.402619 -0.402306 -0.399230 -0.394691 -0.380354 -0.376471 -0.370471 -0.367922 -0.360455 -0.353856 -0.347673 -0.341234 -0.338022 -0.331510 -0.328598 -0.320085 -0.313087 -0.306172 -0.297228 -0.267177 -0.257659 -0.255068 -0.245154 -0.242468 -0.231730 -0.222820 -0.219339 -0.202345 -0.068075 -0.056333 -0.047268 -0.042944 -0.019680 0.002999 0.029082 0.043086 0.051463 0.052004 0.057891 0.059764 0.064445 0.075736 0.077858 0.088903 0.090915 0.098796 0.102535 0.103249 0.110345 0.118214 0.127044 0.128915 0.132645 0.135432 0.140461 0.144333 0.145541 0.148780 0.154211 0.162788 0.165861 0.172486 0.176456 0.178906 0.181556 0.189837 0.194754 0.199171 0.202190 0.219996 0.224113 0.224915 0.234958 0.241979 0.249993 0.257886 0.260184 0.270676 0.271870 0.280797 0.286503 0.290634 0.294341 0.307992 0.310265 0.313372 0.320841 0.325177 0.327027 0.336686 0.337720 0.342044 0.345146 0.350182 0.358258 0.367813 0.371472 0.373118 0.377219 0.381016 0.387690 0.393782 0.395453 0.399518 0.401685 0.404820 0.414527 0.417017 0.419724 0.429280 0.433210 0.439264 0.450245 0.462023 0.467006 0.473664 0.475360 0.477074 0.488408 0.494799 0.517600 0.531157 0.533042 0.558177 0.580186 0.590943 0.592861 0.604599 0.609688 0.620954 0.630907 0.639983 0.645245 0.679880 0.709496 0.722843 0.739626 0.758390 0.766374 0.785352 0.797105 0.813510 0.828284 0.844610 0.850729 0.859996 0.867190 0.888972 0.892570 0.909679 0.924539 0.938805 0.942140 0.945926 0.956075 0.969300 0.976037 0.994015 1.009029 1.019412 1.040424 1.060631 1.073422 1.086780 1.101198 1.129479 1.131263 1.142487 1.155137 1.169436 1.171644 1.177733 1.193632 1.214099 1.228174 1.266844 1.270032 1.297504 1.319404 1.359753 1.385206 1.404021 1.449058 1.481419 1.490950 1.722462 1.790668 7.454791 22.262218 22.352580 22.408984 22.467232 22.481568 22.498135 22.505314 22.551369 22.564601 22.606693 22.621411 22.627407 22.632351 22.644387 22.672777 22.756490 31.452115 31.488579 31.513205 41.546733 41.557639 29.116005 29.116883 22.044352 22.046613 22.047697 15.958827 15.957022 15.958596 15.955266 15.958269 15.960820 15.957445 15.956012 15.954994 15.955806 15.955330 15.956219 15.954824 15.954588 15.956209 15.956243 2.270179 2.524033 2.000791 2.026326 2.110649 1.400540 1.174727 1.235694 1.521966 1.611323 1.711846 1.617439 1.689822 1.351344 1.741762 1.463655 1.541036 1.529783 1.582379 1.524827 1.325546 1.363671 1.316365 1.224631 1.255801 1.215812 1.353538 1.345791 1.348136 1.285935 1.436094 1.368448 1.192805 1.464302 1.188652 1.389313 1.812042 1.269661 1.263141 1.258839 1.501937 1.142958 1.238089 1.277009 1.423724 1.323414 1.237938 1.203565 1.240537 2.033941 1.798583 1.147881 0.754726 1.140645 2.122957 2.032625 1.574561 1.823685 1.547475 1.998703 1.383748 1.421254 1.609194 2.037203 1.677003 1.847819 0.309451 0.853915 0.448227 1.421448 0.724743 1.291416 1.123024 1.849260 1.702566 1.326835 1.365598 1.528612 1.475669 1.383918 1.572253 1.419056 1.437002 1.258529 1.295780 1.407722 1.110563 1.324798 1.222011 1.385802 1.258940 1.438114 1.483016 1.293038 1.316837 1.568074 1.269633 1.371211 1.250008 1.132434 1.496996 1.292753 1.465051 1.597127 1.932423 1.446485 1.510398 1.743700 1.582702 1.602219 1.375306 1.481710 1.386227 1.430078 1.653541 1.435419 1.366621 1.494894 1.332103 1.594603 1.897900 1.515115 1.501098 1.615937 1.713710 1.974825 1.888764 1.658777 1.690992 1.606254 1.934401 2.204112 1.600575 2.110091 1.901846 1.769862 2.263870 2.497846 2.462936 2.340064 1.964824 2.051950 1.624180 1.958437 1.507181 2.257300 2.613994 1.911655 2.495099 2.215914 2.039881 2.278182 2.016550 2.029990 2.089100 2.269284 2.711550 2.905610 2.375186 2.338583 2.195785 2.015436 2.098542 1.985475 2.179967 2.254122 2.131801 2.349222 2.307036 2.649115 2.623312 2.559970 2.729098 2.592027 2.730464 2.819358 2.572481 2.874906 2.700910 2.746266 2.851511 2.909134 2.971887 2.829069 2.916595 2.952038 2.804570 2.973671 2.964248 3.052362 2.789955 2.969747 2.609149 2.678566 2.752508 2.711537 2.829317 2.779484 2.875278 2.622903 2.765051 2.733140 2.778783 2.764302 2.713738 2.935936 2.702607 2.750404 2.868736 2.785446 2.912747 3.266837 3.451215 3.022721 3.925154 3.659376 5.213673 5.382820 3.354596 57.403172 57.395028 57.401524 57.404172 57.401804 57.400321 57.412826 57.407670 57.396222 57.390500 57.394720 57.390507 57.385076 57.380445 57.395716 57.381880 80.073748 80.070462 80.071172 105.842763 105.842102 9.351058358221D+02 PT6877.900S 2017-09-19T03:07:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Br O O N N N C C 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 H H H H 0.010074 -0.260349 -0.210079 -0.165988 -0.247562 -0.083288 -0.008065 -0.453625 -0.399473 -0.721655 -0.699778 0.294691 -0.281551 -0.160369 -0.214405 0.371594 -0.335964 -0.351168 -0.385219 -0.166155 -0.145478 -0.257073 0.199280 0.235517 0.231065 0.225841 0.233230 0.219816 0.269362 0.225793 0.213607 0.222910 0.272173 0.230217 0.221933 0.295845 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6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21382 0.78391 1.04594 1.30812 1.30583 0.27442 0.49758 0.50919 0.01319 0.02475 0.02132 1.13233 0.85935 0.94389 0.91044 0.96272 1.20171 1.26585 0.16021 0.39672 0.43642 1.13251 0.85916 0.97238 0.86675 1.04787 1.30972 1.02307 0.38922 0.42951 0.21576 1.15922 0.83106 0.81734 0.72782 1.14499 0.95208 0.96827 0.41774 0.07334 0.06989 1.15927 0.83094 0.83605 0.71141 1.05774 0.98636 1.03470 0.29289 0.12946 0.19008 1.15988 0.83027 0.89528 0.77208 0.91567 0.97642 0.99618 0.21757 0.06095 0.26018 1.17443 0.81414 0.73761 0.54987 0.89293 0.75705 0.91376 0.03159 0.06860 0.07466 1.17432 0.81420 0.72946 0.67143 0.88943 0.97212 0.77167 0.12479 0.22388 0.07418 1.17426 0.81416 0.72335 0.63930 0.84637 0.90444 0.92298 0.04080 0.15621 0.18500 1.17423 0.81430 0.72368 0.70634 0.85535 0.93151 0.92810 0.12506 0.21752 0.22098 1.17423 0.81432 0.72348 0.70508 0.88443 0.92569 0.90492 0.16417 0.20804 0.18618 1.17446 0.81435 0.78995 0.16962 0.79656 0.83760 0.86440 0.16125 0.07527 0.03226 1.17440 0.81416 0.74394 0.63512 0.73041 0.90037 0.95785 0.01520 0.13375 0.17341 1.17438 0.81427 0.76484 0.43149 0.86222 0.81478 0.91865 0.21724 -0.00974 0.16972 1.17438 0.81427 0.77608 0.43665 0.86032 0.89022 0.82926 0.18484 0.10151 0.15493 1.17446 0.81406 0.77706 0.29180 0.82090 0.88926 0.82317 -0.09791 0.00479 0.13622 1.17439 0.81427 0.76381 0.49348 0.82068 0.95457 0.82364 0.17141 0.16465 0.14044 1.17432 0.81416 0.74885 0.52152 0.93219 0.87745 0.82747 0.11814 0.11081 0.20766 1.17435 0.81411 0.75099 0.54753 0.89570 0.90271 0.82803 0.02788 0.20314 0.22660 1.17439 0.81406 0.75438 0.53430 0.89253 0.90318 0.81575 -0.09014 0.17131 0.20291 1.17440 0.81411 0.75710 0.51228 0.94039 0.87043 0.80018 0.10719 0.03577 0.14108 1.17450 0.81405 0.74555 0.66604 0.79979 0.88910 0.84194 0.00534 0.09259 0.20375 0.51979 0.27421 0.51391 0.23690 0.51418 0.24413 0.51224 0.25904 0.50929 0.25607 0.50919 0.27343 0.50635 0.22764 0.51009 0.27488 0.51268 0.26616 0.50912 0.27546 0.50525 0.22368 0.51431 0.26416 0.51330 0.27212 0.50782 0.21012 0.51252 0.20861 0.51265 0.22940 0.51532 0.22887 0.51082 0.23192 0.51233 0.23900 0.51224 0.23570 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 34 35 36 37 38 39 40 41 42 Br O O N N N C C 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 H H H H 0.001928 -0.269629 -0.245950 -0.161744 -0.228904 -0.084483 -0.014644 -0.445504 -0.406884 -0.697082 -0.690544 0.284291 -0.278603 -0.157832 -0.222463 0.366177 -0.321348 -0.332566 -0.371058 -0.172673 -0.152941 -0.232652 0.205997 0.249189 0.241694 0.228718 0.234637 0.217381 0.266012 0.215034 0.221162 0.215414 0.271069 0.221535 0.214586 0.282061 0.278867 0.257942 0.255813 0.257264 0.248676 0.252056 0.00000 -6.09366370e-01 1.67513643e+00 7.12824660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5489 4.2578 1.8118 4.8796 -161.1188 -139.1185 -147.7325 -14.0215 -1.7713 8.9200 -11.7955 10.2048 1.5907 -14.0215 -1.7713 8.9200 -234.2463 39.9435 47.2684 -23.6768 111.1623 44.2664 -47.8398 18.7769 -22.5977 -7.9839 -12325.2394 -2693.4725 -1108.3283 149.7332 277.7699 -22.4758 115.1255 146.0839 48.4986 -2513.9195 -2251.3634 -673.8066 131.9476 163.9266 -15.0053 0 -948.540611 4.11E-9 4.61E-5 -8.769678,7.5870085,1.1826695,-10.4246111,-1.3169479,6.631803 C01 [X(C16H20Br1N3O2)] -0.6093664 1.6751364 0.7128247 @ 0.000006703 -0.000002058 -0.000001816 -0.000057960 0.000032643 -0.000002756 -0.000038142 0.000016139 -0.000181867 -0.000061388 0.000080417 -0.000080264 -0.000051999 0.000104192 -0.000016985 -0.000114827 -0.000029843 -0.000007873 0.000011696 -0.000039144 0.000076865 -0.000017722 -0.000061634 0.000046243 0.000109485 -0.000002922 -0.000037411 0.000024110 -0.000027895 0.000006847 0.000028464 0.000035351 -0.000035219 0.000072988 -0.000139407 0.000243607 0.000040141 0.000017923 0.000020316 -0.000019836 -0.000123719 -0.000020860 0.000090627 0.000028422 0.000000409 0.000066002 -0.000023578 -0.000006409 0.000107193 0.000067743 0.000015812 -0.000008436 -0.000013333 -0.000002920 -0.000037514 0.000016699 0.000013797 0.000004174 -0.000003742 0.000002102 0.000021528 -0.000003232 -0.000007948 -0.000027733 0.000018084 0.000016276 0.000019177 0.000019664 -0.000004267 -0.000022969 0.000024432 -0.000033203 -0.000006983 0.000031889 0.000013540 -0.000034569 0.000029700 -0.000003005 -0.000026698 -0.000031190 -0.000005322 -0.000002604 0.000003273 -0.000014928 -0.000003021 -0.000018024 -0.000011360 -0.000004036 -0.000012579 -0.000012458 0.000011207 -0.000009921 0.000007371 -0.000035079 -0.000008446 0.000029916 -0.000003123 -0.000002784 -0.000002455 0.000000482 -0.000014718 -0.000009305 -0.000029537 -0.000001981 0.000003877 -0.000013791 0.000028587 -0.000015560 -0.000011455 -0.000009697 0.000000809 0.000007196 -0.000002265 0.000015768 0.000004443 0.000011613 -0.000004189 0.000004080 0.000005773 0.000000365 0.000003897 -0.000001087 -0.000001756 -0.000004171 0.000010658 0.000006214 346.09409999999974 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000181845 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.09409999999974 0 1 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32257.inp" -scrdir="/scratch/" chk=000181845-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 000181845 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 79 16 16 14 14 14 12 12 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 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 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 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 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| 0.000241 0.000069 0.075200 0.026680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.918055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.5709806269 261 603 261 80 80 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 42 42 42 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 0 0 0 0 0 0 0 0 0 346.09409999999974 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177215 0.000000 9.771966 5.616807 0.000000 9.814869 4.427260 2.347097 0.000000 9.649632 5.286930 2.348862 2.409425 0.000000 10.677006 6.708880 4.506073 4.369505 2.273438 0.000000 10.387283 4.948585 2.848633 1.510486 3.795686 5.805815 0.000000 9.596161 3.810361 3.701289 1.489851 2.910861 4.324172 2.545635 0.000000 8.465636 2.403281 4.493712 2.543271 3.957678 5.409816 3.183195 1.548061 0.000000 11.752146 6.478310 3.075946 2.517798 4.297159 6.147560 1.545174 3.691843 4.632791 0.000000 9.541566 4.624177 3.048508 2.550693 4.529469 6.733235 1.547549 3.536130 3.590456 2.565027 0.000000 9.647745 4.960733 1.262736 1.382257 1.460000 3.687738 2.485409 2.547248 3.524552 3.039925 3.130814 0.000000 7.056651 1.472318 4.367640 3.127495 3.831159 5.319030 3.945479 2.560609 1.531106 5.405290 3.925706 3.577530 0.000000 9.072084 5.633381 2.944484 3.650421 1.408096 2.303827 4.975262 4.091696 4.846299 5.500215 5.420142 2.525754 4.292690 0.000000 10.603095 6.036223 3.573073 3.109813 1.409399 1.341248 4.513456 3.170342 4.431268 4.854973 5.546744 2.592448 4.582952 2.258407 0.000000 4.776808 1.404074 6.209940 5.460235 5.932275 7.273383 6.028413 5.005826 3.726274 7.520189 5.496178 5.721444 2.462374 5.960944 6.787614 0.000000 9.740548 6.468017 4.197354 4.606512 2.234562 1.411168 6.026214 4.763517 5.609319 6.470670 6.659109 3.638104 5.144245 1.391756 2.191359 6.787284 0.000000 4.253919 2.496807 5.907717 5.630845 5.563116 6.793999 6.382836 5.375273 4.396069 7.765704 5.850689 5.544717 2.895541 5.270379 6.501576 1.416914 6.070763 0.000000 4.247995 2.383960 7.504750 6.698001 7.336164 8.657835 7.098019 6.190070 4.775777 8.613841 6.438579 7.059268 3.734185 7.373323 8.169975 1.417168 8.182613 2.456036 0.000000 2.926684 3.765445 7.001574 6.975304 6.735380 7.843679 7.692590 6.781390 5.802748 9.039442 7.034741 6.772941 4.309615 6.236663 7.693272 2.448169 6.970118 1.414781 2.828569 0.000000 2.929723 3.689617 8.390266 7.858337 8.257729 9.501187 8.291667 7.439918 6.091756 9.773618 7.527394 8.056810 4.909922 8.090374 9.143664 2.449172 8.868489 2.836728 1.408085 2.455902 0.000000 1.965349 4.212391 8.157129 7.964627 7.984409 9.128246 8.539867 7.679847 6.508982 9.951335 7.777370 7.919644 5.125982 7.584570 8.921381 2.811460 8.322217 2.439073 2.433872 1.407052 1.412901 0.000000 10.668423 4.877635 3.905385 2.079842 4.477510 6.291764 1.107520 2.463182 2.922649 2.160221 2.166741 3.344285 4.033959 5.725773 4.981089 6.107570 6.665452 6.679474 7.064033 8.031990 8.350208 8.764116 0.000000 9.564013 4.110185 3.928714 2.127598 2.440188 3.394302 3.470380 1.100501 2.171267 4.443806 4.449754 2.676149 2.766207 3.509217 2.395515 5.160966 3.927726 5.337317 6.420535 6.703406 7.590578 7.698354 3.518347 0.000000 10.554414 4.577366 4.429539 2.114871 3.704138 4.856179 2.734091 1.106292 2.176923 3.645835 3.967699 3.317302 3.501109 4.989661 3.661037 5.871420 5.529993 6.376218 6.950956 7.789581 8.262275 8.615050 2.286270 1.776660 0.000000 8.666414 2.593107 4.703862 2.801465 4.676704 6.340943 2.875967 2.202018 1.104878 4.377721 3.030856 3.928014 2.164254 5.615830 5.265327 3.939707 6.511347 4.789026 4.796941 6.149038 6.151334 6.713149 2.437423 3.097841 2.557481 0.000000 8.686286 2.640362 5.517560 3.466660 4.676528 5.759000 4.115453 2.164235 1.106415 5.495339 4.620923 4.463210 2.159821 5.534276 4.889138 3.970964 6.094142 4.782709 4.856956 6.146497 6.200640 6.735678 3.656989 2.508605 2.436889 1.774594 0.000000 12.300460 7.028868 3.992130 3.465839 5.384215 7.248131 2.177978 4.521192 5.272803 1.104836 2.798898 4.079816 6.113201 6.563110 5.948796 8.086899 7.566886 8.440770 9.068528 9.691978 10.239132 10.508661 2.483881 5.378891 4.355385 4.810872 6.099840 0.000000 11.706325 6.847126 2.469865 2.840872 4.090058 5.990290 2.194931 4.230977 5.199010 1.101986 2.828288 2.836962 5.712287 5.123115 4.796313 7.742800 6.149980 7.800319 8.895320 8.996237 9.956903 9.989659 3.087737 4.830757 4.393978 5.040787 6.146745 1.788796 0.000000 12.419139 6.943231 3.597032 2.739977 4.289249 5.815392 2.199021 3.666561 4.852177 1.104793 3.527820 3.304510 5.780899 5.594400 4.520496 8.060748 6.364293 8.311322 9.194966 9.631508 10.399262 10.582161 2.506489 4.283924 3.386747 4.746908 5.571684 1.789516 1.795177 0.000000 8.600970 3.625456 3.567507 2.805384 4.694310 6.848475 2.209644 3.408883 2.999076 3.532482 1.104485 3.460061 3.153473 5.473925 5.734629 4.481589 6.702799 4.966799 5.358876 6.153484 6.470953 6.802887 2.521831 4.309643 3.968155 2.355706 4.004987 3.806126 3.851726 4.382724 0.000000 10.202214 5.365072 3.966923 3.490103 5.571054 7.752593 2.179142 4.397104 4.385728 2.794042 1.105321 4.146454 4.852028 6.494413 6.527462 6.244385 7.728273 6.715428 7.030195 7.849301 8.116737 8.472331 2.492090 5.386031 4.632397 3.628201 5.327364 2.572713 3.158623 3.802095 1.785871 0.000000 9.402117 5.056744 2.422774 2.858397 4.326688 6.593689 2.189707 4.079479 4.254657 2.825133 1.101182 2.923233 4.277581 5.020538 5.501989 5.717956 6.340029 5.818303 6.729419 6.899061 7.680210 7.743056 3.087409 4.823082 4.662359 3.880905 5.343513 3.167145 2.642041 3.841864 1.793111 1.792717 0.000000 6.998917 2.119378 3.533404 2.826352 3.471655 5.282233 3.553641 2.830491 2.193954 4.943350 3.280764 2.994805 1.109379 3.838450 4.511076 2.751910 4.918814 2.850999 4.065843 4.199267 5.100402 5.139947 3.920021 3.121940 3.859824 2.552441 3.096191 5.657444 5.077267 5.469230 2.579044 4.277225 3.406023 0.000000 6.998994 2.124509 4.649560 3.549945 3.573016 4.655764 4.658503 2.840262 2.188989 6.009128 4.825643 3.757966 1.110035 3.826028 4.153804 2.753955 4.450387 2.835557 4.078520 4.188396 5.110244 5.140306 4.798796 2.593259 3.803154 3.094025 2.500165 6.831248 6.242820 6.252357 4.162810 5.815980 5.061930 1.803895 0.000000 8.446060 5.561115 2.820115 3.999995 2.179454 3.372371 5.150626 4.612825 5.141381 5.722765 5.285907 2.793559 4.353542 1.085925 3.289925 5.694438 2.273634 4.855531 7.073095 5.689219 7.668095 7.056463 5.995833 4.206615 5.596652 5.794067 5.932308 6.718274 5.234022 6.008986 5.295427 6.346695 4.723841 3.687132 4.006814 0.000000 11.346716 6.336639 3.985554 3.047054 2.198555 2.162335 4.302394 2.967539 4.405429 4.511170 5.560252 2.933615 4.908003 3.298239 1.087052 7.260448 3.249140 7.162152 8.595065 8.430688 9.673879 9.588080 4.599690 2.319438 3.124236 5.164995 4.766352 5.557685 4.635061 3.967989 5.825934 6.441785 5.677217 4.948861 4.604789 4.282124 0.000000 9.771705 7.135902 5.111014 5.665148 3.299003 2.180244 7.079370 5.778560 6.517361 7.525946 7.633037 4.663963 5.909656 2.236067 3.220893 7.287645 1.087096 6.423009 8.644623 7.147199 9.194155 8.515464 7.729004 4.903425 6.559608 7.447478 6.946569 8.618402 7.153719 7.431665 7.630614 8.711364 7.256021 5.696786 5.117625 2.806139 4.238692 0.000000 5.091496 2.793625 5.062376 4.960686 4.581549 5.790541 5.871104 4.816002 4.118015 7.161207 5.484511 4.690793 2.596444 4.193507 5.546095 2.196463 5.006297 1.093642 3.456550 2.165331 3.930189 3.422490 6.285137 4.661504 5.879041 4.658792 4.623506 7.929981 7.113171 7.654673 4.745179 6.451035 5.349794 2.373155 2.337521 3.781575 6.282389 5.370997 0.000000 5.111221 2.566666 7.947474 6.885702 7.816247 9.171600 7.141059 6.275295 4.764088 8.674713 6.512717 7.441695 4.035905 8.023692 8.581222 2.169263 8.835541 3.439286 1.093892 3.922313 2.181551 3.433674 6.947148 6.618840 6.894458 4.624501 4.711265 9.037150 9.076615 9.235251 5.411653 6.983854 6.961267 4.498521 4.517958 7.805222 8.882182 9.374970 4.353522 0.000000 3.029560 4.665053 7.107586 7.378207 6.812725 7.787610 8.178930 7.298458 6.494707 9.430866 7.543746 6.975573 4.966587 6.101498 7.783432 3.439359 6.767086 2.176664 3.922287 1.093719 3.447032 2.177130 8.630247 7.119354 8.353116 6.916800 6.897340 10.138185 9.271225 10.013545 6.761135 8.404764 7.266773 4.729262 4.711458 5.463512 8.620694 6.800916 2.486004 5.016027 0.000000 3.033451 4.557074 9.401504 8.812030 9.319578 10.563371 9.157996 8.358776 6.948452 10.649931 8.344138 9.077140 5.871795 9.180442 10.190774 3.440986 9.953059 3.930329 2.173708 3.446450 1.093603 2.182995 9.150338 8.553419 9.123045 6.921157 6.983487 11.050526 10.872911 11.292837 7.267720 8.843788 8.543211 6.100532 6.114677 8.756550 10.686467 10.271947 5.023764 2.518183 4.350306 0.000000 C16H20BrN3O2 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 0 0 0 0 0 0 0 0 0 346.09409999999974 AuxInfo=1/0/N:10,11,9,20,21,18,19,17,8,14,13,15,7,22,16,12,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:42BrOO1NNN2CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s8;s7;s7;s3s4s5;s2s9;s5;s5s6;s2;s6s14;s16;s16;s18;s19;s1s20s21;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3733228 0.0786340 0.0716931 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= 14706 NPrTT= 74043 LenC2= 12805 LenP2D= 39940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 7.99D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 254 254 254 255 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -948.126037387403 -947.955287205721 0.170750181683 -948.363118332351 -0.407831126631 -948.364936927375 -0.001818595024 -948.476018690482 -0.111081763107 -948.539448624958 -0.063429934476 -948.540197085185 -0.000748460227 -948.540554678754 -0.000357593569 -948.540585334075 -0.000030655321 -948.540586669011 -0.000001334936 -948.540586982343 -0.000000313332 -948.540587021372 -0.000000039029 -948.540587024441 -0.000000003070 -948.540587024771 -0.000000000330 -948.540587024789 -0.000000000017 -948.540587024822 -0.000000000034 -948.540587025 16 9.351058385661e+02 -5.635683861929e+03 2.035466455711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=593748130. IVT= 226561 IEndB= 226561 NGot= 939524096 MDV= 354768200 LenX= 354768200 LenY= 354699638 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523411 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=593534177. 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.60D+02 1.08D+01. AX will form 129 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.35D+02 3.24D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 7.34D-01 1.51D-01. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 7.14D-04 4.48D-03. 84 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 9.36D-08 7.49D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 9.31D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.92D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.763 15.261 214.579 24.534 12.785 158.492 403.648 26.867 388.013 64.601 47.283 316.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4438.900S 2017-09-19T03:26:28.000+02:00 -18.80663 -18.76005 -14.07719 -14.06080 -14.00216 -10.05399 -9.98028 -9.97283 -9.96726 -9.96667 -9.96504 -9.96298 -9.94586 -9.92886 -9.92852 -9.92792 -9.92736 -9.92525 -9.92140 -9.89764 -9.89608 -0.99238 -0.98324 -0.94035 -0.88428 -0.81896 -0.80366 -0.75604 -0.74199 -0.72445 -0.69931 -0.69198 -0.67975 -0.64742 -0.63266 -0.61325 -0.58557 -0.57016 -0.56282 -0.54977 -0.54312 -0.52365 -0.50229 -0.48971 -0.45843 -0.44970 -0.44395 -0.43678 -0.43283 -0.41832 -0.41415 -0.41321 -0.40262 -0.40231 -0.39923 -0.39470 -0.38035 -0.37647 -0.37047 -0.36793 -0.36046 -0.35386 -0.34767 -0.34123 -0.33803 -0.33151 -0.32860 -0.32009 -0.31309 -0.30618 -0.29723 -0.26718 -0.25767 -0.25507 -0.24516 -0.24247 -0.23173 -0.22282 -0.21934 -0.20235 -0.06807 -0.05634 -0.04727 -0.04295 -0.01968 0.00300 0.02909 0.04308 0.05145 0.05199 0.05789 0.05977 0.06445 0.07573 0.07786 0.08889 0.09091 0.09879 0.10253 0.10324 0.11034 0.11821 0.12704 0.12891 0.13264 0.13543 0.14046 0.14433 0.14554 0.14877 0.15421 0.16279 0.16586 0.17248 0.17646 0.17891 0.18156 0.18984 0.19476 0.19917 0.20219 0.21999 0.22410 0.22490 0.23497 0.24198 0.24998 0.25790 0.26018 0.27064 0.27187 0.28080 0.28650 0.29064 0.29434 0.30799 0.31026 0.31336 0.32083 0.32517 0.32702 0.33667 0.33773 0.34206 0.34514 0.35017 0.35826 0.36781 0.37147 0.37312 0.37720 0.38103 0.38768 0.39377 0.39545 0.39952 0.40170 0.40483 0.41453 0.41703 0.41974 0.42930 0.43321 0.43926 0.45027 0.46203 0.46701 0.47366 0.47535 0.47708 0.48839 0.49477 0.51760 0.53116 0.53304 0.55815 0.58018 0.59094 0.59284 0.60459 0.60968 0.62094 0.63088 0.63998 0.64524 0.67989 0.70949 0.72283 0.73960 0.75839 0.76636 0.78534 0.79712 0.81350 0.82826 0.84462 0.85073 0.85998 0.86718 0.88896 0.89257 0.90968 0.92453 0.93879 0.94214 0.94593 0.95607 0.96928 0.97602 0.99400 1.00903 1.01940 1.04039 1.06063 1.07342 1.08677 1.10120 1.12947 1.13125 1.14248 1.15514 1.16943 1.17165 1.17773 1.19363 1.21410 1.22818 1.26683 1.27002 1.29750 1.31940 1.35975 1.38522 1.40404 1.44905 1.48139 1.49094 1.72246 1.79066 7.45472 22.26221 22.35258 22.40898 22.46723 22.48157 22.49813 22.50531 22.55137 22.56460 22.60669 22.62141 22.62740 22.63235 22.64439 22.67277 22.75649 31.45212 31.48857 31.51320 41.54673 41.55764 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 34 35 36 37 38 39 40 41 42 Br O O N N N C C 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 H H H H 0.001940 -0.269578 -0.245968 -0.161722 -0.229000 -0.084485 -0.014712 -0.445486 -0.406835 -0.697036 -0.690610 0.284359 -0.278544 -0.157793 -0.222420 0.366052 -0.321362 -0.332445 -0.371122 -0.172675 -0.152946 -0.232689 0.206028 0.249156 0.241722 0.228702 0.234633 0.217355 0.265988 0.215022 0.221167 0.215445 0.271096 0.221510 0.214575 0.282034 0.278870 0.257944 0.255796 0.257291 0.248683 0.252062 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O N N N C C C C C C C C C C C C C C C C 0.001940 -0.269578 -0.245968 -0.161722 -0.229000 -0.084485 0.191316 0.045392 0.056500 0.001329 0.017098 0.284359 0.157541 0.124241 0.056450 0.366052 -0.063418 -0.076648 -0.113832 0.076008 0.099116 -0.232689 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