Gaussian 09 GINC-KIMIK2124 CBGUSER 000035216 EM64L-G09RevD.01 8-May-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 326.10599999999977 0 1 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15331.inp" -scrdir="/scratch/" chk=000035216.chk nprocshared=8 mem=31GB #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 000035216 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 79 14 14 14 12 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 78.9183361 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 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 3 2 2 2 0 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 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 1 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 5 7 5 8 7 8 6 11 22 9 10 12 13 14 15 23 24 25 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 1.9646 1.3428 1.3396 1.3427 1.3427 1.3395 1.3428 1.491 1.5298 1.0959 1.4467 1.4397 1.3948 1.395 1.3983 1.3985 1.096 1.0955 1.0955 1.3949 1.0873 1.3949 1.0872 1.395 1.0875 1.3949 1.0876 1.3949 1.0862 1.3948 1.0861 1.3949 1.0861 1.3949 1.0862 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 2 2 3 1 1 1 5 5 11 2 2 4 3 3 4 7 7 12 8 8 14 6 6 6 23 23 24 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 3 6 6 5 11 22 11 22 22 4 9 9 4 10 10 12 13 13 14 15 15 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 19 35 35 113.0799 113.3699 113.0857 126.6362 116.6855 116.6783 108.8632 108.5488 104.1511 115.7653 109.9994 108.8696 127.1948 116.3914 116.4138 126.6336 116.6828 116.6835 120.0237 119.979 119.9973 120.2783 120.2222 119.4994 111.7997 110.4697 111.1271 107.5933 107.7025 107.9845 119.9933 121.7672 118.2366 120.001 121.7626 118.2339 120.2501 121.5558 118.1919 120.2519 121.5558 118.1897 120.0111 120.0192 119.9696 120.0028 120.0235 119.9737 120.0021 120.0241 119.9737 120.0004 120.027 119.9724 119.9945 120.0027 120.0027 119.9961 119.998 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 8 8 7 7 2 2 2 3 3 3 1 1 1 5 5 5 22 22 22 2 2 4 4 3 3 4 4 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 7 7 5 5 8 8 7 7 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 6 4 9 2 6 4 10 2 9 3 10 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 19 35 19 35 18 35 18 35 0.0044 179.9375 0.0042 -179.9463 -0.0129 -179.946 0.0146 179.933 -0.0028 179.9477 -0.0076 -179.926 65.8937 -56.6665 179.4272 -114.1664 123.2734 -0.6329 -61.5579 178.655 58.8164 61.1685 -58.6186 -178.4572 -174.3386 65.8743 -53.9644 149.9521 -29.9553 -30.0039 150.0887 -149.9187 30.1768 30.008 -149.8965 -179.9015 -0.5321 0.0059 179.3754 179.9117 -0.6747 0.0042 179.4179 -179.9076 0.6483 -0.0024 -179.4465 179.9241 0.5232 0.0188 -179.3821 -0.0203 179.8678 -179.4118 0.4762 0.0 179.8699 -179.4341 0.4358 -0.0127 -179.884 179.4499 -0.4214 -0.0202 -179.8752 179.4006 -0.4545 0.0245 -179.9861 -179.8636 0.1259 -0.0144 179.9962 -179.8844 0.1262 0.0114 -179.9964 179.8827 -0.125 0.005 -179.9873 179.8602 -0.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 11781 NPrTT= 60153 LenC2= 10347 LenP2D= 33170. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 8.95D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00374 0.00502 0.01513 0.01941 0.01952 0.02043 0.02065 0.02122 0.02136 0.02141 0.02149 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02165 0.02179 0.02348 0.02454 0.02506 0.03291 0.04099 0.04235 0.05520 0.05773 0.05803 0.10960 0.13778 0.15670 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16045 0.16175 0.17979 0.21999 0.22000 0.22002 0.22007 0.22364 0.23462 0.23517 0.24916 0.24934 0.25000 0.25001 0.25011 0.25092 0.25677 0.28277 0.29519 0.33640 0.34133 0.34145 0.34224 0.34291 0.35100 0.35112 0.35140 0.35216 0.35260 0.35262 0.35265 0.35271 0.35280 0.35610 0.39044 0.41054 0.42143 0.42236 0.42277 0.42777 0.45986 0.46044 0.46332 0.46470 0.46477 0.46479 0.46487 0.48389 0.51856 0.51982 0.54350 0.56402 0.56972 0.59846 RFO step: Lambda=-7.91701595D-08. 1 2 0.00100056 0.00000061 0.00000049 0.00000010 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 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 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 3.89894 2.57701 2.60201 2.58031 2.60651 2.59351 2.59089 2.85719 2.88444 2.07779 2.79897 2.79866 2.68570 2.68602 2.68586 2.68614 2.08031 2.09344 2.08257 2.66299 2.06692 2.66329 2.06715 2.66294 2.06699 2.66337 2.06704 2.67585 2.07006 2.67545 2.06996 2.67597 2.07008 2.67541 2.06996 2.07093 2.07093 2.01767 2.01589 2.03786 2.18609 2.06501 2.03203 1.85692 1.90709 1.78524 2.01155 1.90069 1.98445 2.15446 2.06195 2.06677 2.15422 2.06055 2.06842 2.09984 2.09673 2.08661 2.09966 2.09645 2.08707 1.93245 1.90435 1.93180 1.88701 1.91345 1.89379 2.09677 2.06956 2.11686 2.09635 2.06906 2.11776 2.09640 2.06965 2.11713 2.09612 2.06913 2.11793 2.09671 2.09258 2.09389 2.09702 2.09201 2.09416 2.09669 2.09267 2.09382 2.09685 2.09203 2.09431 2.09291 2.09509 2.09519 2.09323 2.09482 2.09514 0.01902 -3.13506 -0.00626 3.13651 -0.01608 3.13779 0.00007 3.14041 -0.00772 3.13269 0.01100 -3.12934 1.47023 -0.64636 -2.90035 -1.68275 2.48384 0.22986 -1.12039 3.08799 1.00524 0.96878 -1.10603 3.09440 -3.10233 1.10605 -0.97670 3.10591 -0.03738 -0.03456 3.10533 -3.11989 0.02273 0.02052 -3.12005 -3.14090 0.00168 0.00238 -3.13822 -3.14117 -0.00387 -0.00126 3.13604 3.14064 -0.00195 -0.00197 3.13862 -3.14123 0.00365 0.00139 -3.13692 -0.00156 3.14073 3.13902 -0.00187 -0.00068 3.13878 -3.13786 0.00160 0.00104 -3.14120 -3.13953 0.00142 0.00013 -3.13968 3.13835 -0.00146 -0.00039 -3.14034 3.14050 0.00054 0.00151 3.14147 -3.13795 0.00201 0.00049 3.14060 -3.14046 -0.00034 -0.00108 -3.14119 3.13873 -0.00139 0.00007 -0.00010 0.00002 0.00001 -0.00004 -0.00009 -0.00004 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00009 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 -0.00001 -0.00004 0.00001 0.00005 0.00005 0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00005 -0.00001 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0.00003 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00007 -0.00002 0.00011 -0.00008 -0.00023 -0.00005 -0.00034 0.00017 0.00010 0.00025 -0.00007 0.00002 0.00005 -0.00002 0.00008 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00009 0.00005 0.00016 0.00004 0.00000 -0.00017 -0.00001 -0.00008 0.00009 -0.00001 -0.00006 0.00008 -0.00001 -0.00009 0.00010 -0.00002 -0.00006 0.00008 -0.00002 0.00008 -0.00007 -0.00002 0.00008 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00021 0.00052 -0.00034 -0.00074 0.00023 -0.00007 -0.00060 -0.00055 0.00001 0.00040 0.00049 0.00044 -0.00027 -0.00015 -0.00072 0.00001 0.00014 -0.00044 -0.00123 -0.00126 -0.00118 -0.00144 -0.00147 -0.00139 -0.00092 -0.00095 -0.00087 0.00074 0.00072 0.00037 0.00035 0.00038 0.00039 0.00043 0.00044 -0.00005 -0.00006 -0.00003 -0.00003 -0.00007 -0.00012 -0.00009 -0.00015 -0.00004 0.00003 -0.00005 0.00002 0.00007 0.00006 0.00008 0.00007 0.00012 0.00015 0.00013 0.00016 0.00012 0.00013 0.00017 0.00018 0.00000 0.00000 -0.00007 -0.00007 -0.00006 -0.00008 -0.00005 -0.00007 -0.00010 -0.00012 -0.00013 -0.00015 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00009 0.00002 0.00009 0.00001 -0.00005 0.00003 -0.00004 3.89957 2.57681 2.60208 2.58035 2.60645 2.59334 2.59083 2.85718 2.88427 2.07777 2.79885 2.79858 2.68572 2.68604 2.68587 2.68617 2.08033 2.09346 2.08253 2.66294 2.06693 2.66324 2.06716 2.66289 2.06701 2.66332 2.06704 2.67585 2.07005 2.67544 2.06995 2.67596 2.07007 2.67540 2.06995 2.07093 2.07092 2.01772 2.01588 2.03793 2.18607 2.06511 2.03195 1.85669 1.90704 1.78490 2.01172 1.90078 1.98470 2.15439 2.06197 2.06682 2.15420 2.06062 2.06837 2.09982 2.09674 2.08662 2.09964 2.09644 2.08710 1.93236 1.90439 1.93196 1.88705 1.91346 1.89362 2.09676 2.06947 2.11695 2.09634 2.06900 2.11783 2.09639 2.06957 2.11723 2.09610 2.06907 2.11801 2.09669 2.09267 2.09383 2.09700 2.09210 2.09409 2.09667 2.09276 2.09375 2.09683 2.09212 2.09424 2.09295 2.09507 2.09517 2.09328 2.09479 2.09512 0.01923 -3.13454 -0.00661 3.13577 -0.01585 3.13771 -0.00054 3.13986 -0.00771 3.13309 0.01149 -3.12891 1.46996 -0.64651 -2.90107 -1.68274 2.48398 0.22942 -1.12162 3.08673 1.00406 0.96733 -1.10751 3.09301 -3.10325 1.10510 -0.97757 3.10666 -0.03666 -0.03419 3.10568 -3.11951 0.02312 0.02095 -3.11960 -3.14095 0.00162 0.00236 -3.13825 -3.14124 -0.00399 -0.00136 3.13589 3.14061 -0.00192 -0.00202 3.13864 -3.14116 0.00371 0.00147 -3.13685 -0.00144 3.14089 3.13914 -0.00172 -0.00056 3.13891 -3.13768 0.00179 0.00104 -3.14120 -3.13959 0.00135 0.00007 -3.13975 3.13830 -0.00152 -0.00049 -3.14046 3.14037 0.00040 0.00149 3.14146 -3.13798 0.00199 0.00051 3.14069 -3.14044 -0.00026 -0.00106 -3.14124 3.13876 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.005096 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171685e-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 1 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 5 7 5 8 7 8 6 11 22 9 10 12 13 14 15 23 24 25 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 2.0632 1.3637 1.3769 1.3654 1.3793 1.3724 1.371 1.512 1.5264 1.0995 1.4812 1.481 1.4212 1.4214 1.4213 1.4214 1.1009 1.1078 1.102 1.4092 1.0938 1.4094 1.0939 1.4092 1.0938 1.4094 1.0938 1.416 1.0954 1.4158 1.0954 1.4161 1.0954 1.4158 1.0954 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 5 5 7 2 2 3 1 1 1 5 5 11 2 2 4 3 3 4 7 7 12 8 8 14 6 6 6 23 23 24 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 3 6 6 5 11 22 11 22 22 4 9 9 4 10 10 12 13 13 14 15 15 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 19 35 35 115.6043 115.502 116.761 125.2536 118.3161 116.4267 106.3935 109.2684 102.2867 115.2531 108.9015 113.7004 123.4416 118.1412 118.4172 123.4277 118.0606 118.5117 120.3119 120.134 119.554 120.3017 120.1177 119.5806 110.7211 109.111 110.6839 108.1175 109.6329 108.506 120.1362 118.5768 121.287 120.1122 118.5487 121.3386 120.1149 118.5825 121.3026 120.0988 118.5526 121.3483 120.1324 119.8963 119.9713 120.1502 119.8634 119.9863 120.1317 119.9014 119.967 120.1406 119.8643 119.995 119.9148 120.0396 120.0454 119.9333 120.0241 120.0425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 8 8 5 5 8 8 7 7 2 2 2 3 3 3 1 1 1 5 5 5 22 22 22 2 2 4 4 3 3 4 4 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 7 7 5 5 8 8 7 7 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 3 6 4 9 2 6 4 10 2 9 3 10 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 19 35 19 35 18 35 18 1.0898 -179.6257 -0.3589 179.7087 -0.9214 179.7819 0.0039 179.9323 -0.4424 179.4899 0.6301 -179.2981 84.2378 -37.0338 -166.1777 -96.4147 142.3138 13.1699 -64.1938 176.9285 57.5958 55.5067 -63.3709 177.2963 -177.7502 63.3721 -55.9606 177.9558 -2.1417 -1.9801 177.9224 -178.7565 1.3025 1.1756 -178.7655 -179.9603 0.0963 0.1366 -179.8068 -179.9756 -0.2216 -0.0724 179.6817 179.9456 -0.1118 -0.1131 179.8295 -179.9789 0.209 0.0796 -179.7325 -0.0896 179.9508 179.8523 -0.1073 -0.0389 179.839 -179.7859 0.0919 0.0595 -179.9774 -179.8815 0.0816 0.0074 -179.8902 179.8142 -0.0835 -0.0222 -179.9284 179.9373 0.0311 0.0866 179.9928 -179.7911 0.1151 0.0281 179.9434 -179.935 -0.0198 -0.0616 -179.9769 179.8359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.10599999999977 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.243900 0.000000 3.764314 2.399583 0.000000 5.155159 2.399654 2.399552 0.000000 2.824403 1.342844 1.342716 2.681081 0.000000 1.964645 2.413472 2.413273 4.172130 1.491050 0.000000 4.421062 1.339621 2.673729 1.339487 2.237902 3.607880 0.000000 4.794756 2.681134 1.342730 1.342825 2.244129 3.613114 2.237849 0.000000 5.330843 2.368627 4.120418 2.368801 3.564110 4.782087 1.446689 3.564226 0.000000 5.968425 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AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520748 0.000000 3.640655 2.423556 0.000000 5.207170 2.421213 2.421936 0.000000 2.881631 1.363696 1.365440 2.723897 0.000000 2.063231 2.470163 2.447050 4.235721 1.511958 0.000000 4.655015 1.376922 2.749875 1.372427 2.319158 3.712074 0.000000 4.746218 2.749613 1.379307 1.371040 2.321345 3.699001 2.336195 0.000000 5.698301 2.452247 4.231022 2.451961 3.678556 4.922357 1.481154 3.694047 0.000000 5.853728 4.230568 2.453087 2.451844 3.680239 4.899826 3.694936 1.480988 4.903574 0.000000 2.943678 2.932076 3.708121 5.089139 2.566121 1.526381 4.268855 4.816658 5.183783 6.106470 0.000000 6.958890 3.750638 5.099311 2.851948 4.836579 6.195679 2.517638 4.222519 1.421210 5.114187 6.545880 0.000000 5.752105 2.844548 5.093945 3.747533 4.207335 5.129935 2.515539 4.851529 1.421378 6.176212 5.039458 2.456202 0.000000 7.084189 5.099579 3.752189 2.852755 4.838618 6.178398 4.224761 2.517440 5.115243 1.421298 7.303296 4.923028 6.504346 0.000000 5.985385 5.092416 2.843232 3.747021 4.207883 5.095472 4.851365 2.515245 6.175658 1.421445 6.402825 6.503160 7.366433 2.456668 0.000000 8.047552 4.904926 6.474897 4.260999 6.101118 7.375061 3.809169 5.631534 2.452888 6.492128 7.558346 1.409193 2.829847 6.185886 7.892393 0.000000 7.032049 4.253768 6.470744 4.904573 5.616470 6.507396 3.807775 6.116456 2.452876 7.356314 6.301897 2.829497 1.409351 7.503342 8.616292 2.451345 0.000000 8.210726 6.474877 4.905683 4.261833 6.102785 7.352351 5.633745 3.808797 6.493488 2.452678 8.532350 6.186597 7.893752 1.409165 2.830072 7.370226 8.849326 0.000000 7.285899 6.469416 4.252568 4.904505 5.617084 6.471140 6.116888 3.807466 7.356351 2.452806 7.777431 7.502900 8.616685 2.829916 1.409394 8.848591 9.809026 2.451611 0.000000 8.082911 5.109454 7.064571 5.113367 6.430074 7.511771 4.314711 6.445651 2.833559 7.494884 7.457424 2.448322 2.448491 7.371164 8.849974 1.416000 1.415785 8.624329 9.915664 0.000000 8.302057 7.063667 5.108951 5.113612 6.430993 7.480735 6.446866 4.314120 7.495530 2.833134 8.742933 7.371345 8.850752 2.448345 2.448393 8.624021 9.915962 1.416064 1.415764 9.819427 0.000000 2.536016 3.357648 2.495989 4.699172 2.138227 1.099519 4.450145 3.867076 5.776442 4.813136 2.210875 6.963658 6.123333 6.185952 4.705499 8.213479 7.515827 7.220207 6.003545 8.457098 7.146201 0.000000 3.138559 2.656925 4.129378 5.032190 2.809566 2.175034 3.976896 5.045629 4.625045 6.450275 1.100852 6.032372 4.233553 7.530421 6.946420 6.909736 5.414469 8.839522 8.348888 6.652184 9.203391 3.115260 0.000000 3.945263 3.179350 3.816409 5.094687 2.846783 2.159693 4.357927 4.825799 5.254186 6.048825 1.107801 6.537472 5.191286 7.198243 6.352943 7.549027 6.421528 8.397987 7.687674 7.502477 8.615597 2.568723 1.788173 0.000000 3.073422 3.979385 4.550757 6.131389 3.508071 2.175467 5.336079 5.760859 6.236257 6.982108 1.102047 7.615230 5.999627 8.241299 7.124272 8.599224 7.210906 9.422055 8.464681 8.426639 9.524178 2.544166 1.800453 1.793526 0.000000 7.209580 4.076177 4.890107 2.478954 4.928284 6.390283 2.710683 3.790216 2.168707 4.410463 6.931319 1.093769 3.438784 4.001173 5.829607 2.187021 3.923054 5.192807 6.701084 3.447961 6.437235 7.024456 6.568476 6.878732 8.015102 0.000000 4.994007 2.466586 4.879632 4.068654 3.775885 4.423300 2.706726 4.941231 2.168647 6.369474 4.158780 3.438665 1.093889 6.916558 7.420910 3.923507 2.187807 8.325020 8.747865 3.448489 9.149296 5.473822 3.257368 4.416329 5.048588 4.327155 0.000000 7.280339 4.891085 4.078517 2.480343 4.930652 6.381232 3.793376 2.710575 4.412161 2.168879 7.382439 4.001627 5.831203 1.093807 3.439223 5.192263 6.701790 2.187191 3.923506 6.437211 3.448130 6.566282 7.456429 7.276378 8.387791 3.009340 6.383195 0.000000 5.262472 4.877295 2.463813 4.067491 3.775579 4.382727 4.939861 2.706402 6.368004 2.168702 5.723226 6.914574 7.420159 3.439008 1.093830 8.323035 8.746841 3.923670 2.187898 9.147935 3.448426 3.835184 6.379595 5.724250 6.333682 6.380822 7.312611 4.327437 0.000000 9.018836 5.877939 7.240905 4.905556 7.006938 8.341233 4.689162 6.261096 3.445156 6.929983 8.586304 2.173620 3.925276 6.405354 8.350439 1.095431 3.443926 7.453872 9.176289 2.180552 8.785152 9.131407 7.974709 8.539874 9.641064 2.523256 5.018928 5.343834 8.894288 0.000000 7.359191 4.895606 7.234017 5.875936 6.246465 6.942765 4.686900 7.021708 3.444952 8.321796 6.544390 3.924869 2.173364 8.545231 9.535524 3.444010 1.095376 9.905436 10.769844 2.180475 10.939299 7.994386 5.558953 6.707401 7.349041 5.018415 2.523752 7.772185 9.588378 4.349045 0.000000 9.163072 7.241494 5.879177 4.906961 7.008969 8.321671 6.264148 4.688976 6.932228 3.445074 9.457132 6.407102 8.352496 2.173656 3.925508 7.454771 9.177712 1.095439 3.444098 8.786201 2.180570 8.249462 9.697163 9.302085 10.383484 5.345590 8.896869 2.523592 5.019100 7.376570 10.259169 0.000000 7.650048 7.232335 4.893780 5.875723 6.246687 6.901679 7.021725 4.686644 8.321585 3.444936 8.221247 8.544667 9.535695 3.925288 2.173412 9.904660 10.769703 3.444276 1.095376 10.938934 2.180550 6.285418 8.891940 8.139851 8.799509 7.771406 9.589125 5.018869 2.523936 10.257778 11.702304 4.349184 0.000000 9.074591 6.179320 8.160461 6.183825 7.510624 8.554861 5.410602 7.526164 3.929450 8.538442 8.428319 3.440573 3.440748 8.338711 9.908029 2.181668 2.181537 9.546910 10.941775 1.095891 10.783742 9.517665 7.576289 8.466871 9.366816 4.355841 4.356482 7.364829 10.230968 2.511842 2.511945 9.631900 11.977602 0.000000 9.307826 8.159549 6.178700 6.184144 7.511495 8.522214 7.527484 5.410007 8.539257 3.929021 9.792353 8.339177 9.908908 3.440480 3.440665 9.546866 10.942196 2.181556 2.181483 10.783922 1.095887 8.134400 10.280058 9.648664 10.547449 7.365221 10.232373 4.355897 4.356480 9.631157 11.978053 2.511580 2.512018 11.720650 0.000000 0.2127602 0.1945338 0.1080440 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11781 NPrTT= 60153 LenC2= 10281 LenP2D= 32786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 7.92D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 232 232 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -832.423811560289 -832.505804944091 -0.081993383802 -832.709261587636 -0.203456643545 -832.713511929619 -0.004250341983 -832.726545832367 -0.013033902747 -832.727832242977 -0.001286410611 -832.727925645225 -0.000093402247 -832.727938984672 -0.000013339447 -832.727941065114 -0.000002080442 -832.727941135240 -0.000000070126 -832.727941150492 -0.000000015251 -832.727941153986 -0.000000003494 -832.727941154302 -0.000000000316 -832.727941154325 -0.000000000024 -832.727941154 14 8.212273192772e+02 -4.870531563656e+03 1.746627787939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390749. IVT= 193329 IEndB= 193329 NGot= 4160749568 MDV= 3749270700 LenX= 3749270700 LenY= 3749213138 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.59798542e-01 7.19843189e-01 6.61860581e-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 35 7 7 7 6 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 -0.009339828 -0.008852255 -0.022558572 -0.003672128 -0.014641214 0.001870524 0.003309525 -0.018804463 0.000087941 0.005347965 0.008167989 0.001678672 -0.005105465 -0.030671467 0.000946730 0.009167325 -0.015038307 0.018888929 -0.030895195 0.021364705 -0.000596960 0.023812682 0.016908603 -0.000164076 -0.001151790 0.000552452 -0.000002438 0.009265670 0.003787264 -0.000551749 -0.005794958 0.003138395 0.001426454 0.003199363 0.016510315 0.006167466 -0.013659992 -0.009929407 -0.006682954 -0.002291838 0.014999171 0.005568740 0.009543446 -0.011596273 -0.005801920 0.001727998 0.009024257 0.004342507 -0.007423601 -0.004693423 -0.004511586 -0.000553598 0.008384591 0.004183658 0.006173646 -0.005698225 -0.004354523 -0.011495896 0.007773551 -0.000543613 0.012501120 0.005896291 -0.000614437 0.004451072 0.002967218 -0.001273748 -0.003613372 0.003353506 -0.001711402 0.004539289 0.002955190 0.005758022 0.001910424 -0.004803377 -0.001433424 0.006734140 -0.002463759 -0.000135915 0.004964438 -0.005454767 0.000583820 -0.006906255 -0.001402228 -0.000075359 -0.005545851 -0.004444442 0.000570614 0.000200751 0.005776810 0.002573498 -0.005015965 -0.002472136 -0.002838723 0.000606616 0.005727456 0.002587061 0.004539213 -0.003207081 -0.002827151 -0.005717057 0.003908233 -0.000278720 0.006188106 0.002976830 -0.000277366 0.030895195 0.008705667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.754434820573 -832.754473565501 -0.000038744928 -832.754473709809 -0.000000144309 -832.754473796512 -0.000000086703 -832.754473881225 -0.000000084713 -832.754473887204 -0.000000005979 -832.754473887886 -0.000000000682 -832.754473887874 0.000000000012 -832.754473887889 -0.000000000014 -832.754473888 9 8.197451570997e+02 -4.813931301564e+03 1.719259612634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390749. IVT= 193329 IEndB= 193329 NGot= 4160749568 MDV= 3749270700 LenX= 3749270700 LenY= 3749213138 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= 28680 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.021919 -14.021267 -14.021072 -10.000738 -9.999716 -9.999540 -9.970371 -9.928555 -9.928546 -9.920987 -9.920941 -9.917190 -9.917157 -9.916783 -9.916670 -9.916236 -9.916213 -9.915495 -9.915305 -9.902483 -0.956172 -0.846203 -0.845491 -0.786350 -0.785805 -0.757636 -0.707525 -0.700732 -0.686184 -0.685144 -0.682752 -0.632843 -0.625300 -0.578454 -0.562274 -0.554576 -0.537452 -0.530109 -0.505476 -0.487628 -0.470890 -0.442780 -0.427542 -0.423113 -0.418194 -0.405575 -0.402793 -0.397497 -0.392244 -0.384341 -0.382438 -0.380658 -0.368429 -0.352935 -0.339388 -0.336517 -0.325664 -0.322412 -0.317791 -0.314184 -0.310712 -0.308276 -0.306194 -0.292836 -0.241794 -0.240046 -0.237656 -0.237294 -0.233480 -0.231015 -0.224484 -0.221180 -0.113067 -0.111564 -0.065300 -0.046424 -0.046037 -0.022316 -0.013708 0.041798 0.048072 0.050960 0.058688 0.089045 0.098585 0.101130 0.110733 0.112443 0.120644 0.121191 0.125314 0.125996 0.132761 0.136451 0.149821 0.152160 0.157045 0.166809 0.171941 0.177110 0.181321 0.188379 0.190217 0.198062 0.203436 0.210215 0.215629 0.218202 0.233293 0.235256 0.248993 0.257068 0.258598 0.266283 0.267831 0.275393 0.279459 0.281797 0.287390 0.293757 0.309384 0.316254 0.318524 0.321035 0.325834 0.327669 0.327932 0.339103 0.342733 0.346123 0.354900 0.356796 0.359205 0.368323 0.373300 0.377584 0.382759 0.383679 0.388147 0.389874 0.392884 0.395504 0.396987 0.398071 0.403022 0.415744 0.420945 0.426065 0.433545 0.449346 0.454449 0.461157 0.468796 0.474317 0.478025 0.480230 0.490637 0.508452 0.513654 0.525559 0.537746 0.561081 0.564927 0.587043 0.588948 0.593050 0.614926 0.621104 0.624345 0.627330 0.630053 0.643890 0.659125 0.665573 0.696306 0.704117 0.708768 0.719621 0.731470 0.744845 0.772878 0.785755 0.868161 0.881846 0.891104 0.901338 0.909201 0.927768 0.939468 0.947204 0.963252 0.985766 0.986546 0.991483 1.013171 1.026860 1.039392 1.062240 1.088688 1.093486 1.101247 1.120593 1.125944 1.169926 1.185118 1.190253 1.195369 1.201790 1.237180 1.262160 1.292090 1.343849 1.362218 1.377303 1.477807 1.489673 1.492703 1.527377 6.688577 22.290938 22.371668 22.436884 22.490122 22.494202 22.550099 22.550200 22.567650 22.592327 22.593549 22.626193 22.672743 22.674987 22.681213 22.682622 22.766852 22.773651 31.477841 31.556885 31.573310 22.044210 22.044051 22.044050 15.955127 15.954594 15.954624 15.958280 15.952665 15.953527 15.956059 15.956071 15.955368 15.955407 15.955445 15.955454 15.954217 15.954544 15.954296 15.954304 15.956380 1.786478 2.002323 2.013173 1.516374 1.552577 1.067719 1.676226 1.585791 1.396346 1.618440 1.300862 1.649190 1.749804 1.476913 1.455718 1.476703 1.572539 1.584166 1.646909 1.150872 1.084582 1.276815 1.107142 1.347877 1.396200 1.376522 1.377173 1.167223 1.233600 1.278986 1.202335 1.258138 1.266332 1.024610 1.097419 1.154180 1.247687 1.475513 1.513363 1.741701 1.370152 1.377528 1.250488 1.285568 0.795485 0.796493 1.143491 1.124152 1.253348 1.310514 1.945360 1.944807 1.609426 1.639552 1.474391 1.390268 1.392419 1.605822 1.633119 0.905754 0.497103 1.251421 0.465002 1.163621 1.213059 1.743019 1.327774 1.722708 1.222011 1.149669 1.172952 1.305545 1.197894 1.233849 1.531307 1.292970 1.317246 1.337579 1.412016 1.475627 1.301725 1.178460 1.826026 1.904565 1.204235 1.086165 1.267105 1.303484 1.596305 1.310175 1.510546 1.300833 1.057616 1.493287 1.290809 1.327078 1.536902 1.913412 1.309028 1.897785 2.144074 1.400403 1.516836 1.716874 1.669488 1.346049 1.586851 1.486152 1.986285 1.546988 1.908384 1.697581 1.416536 1.658341 1.598877 1.573284 2.051859 1.442057 1.506555 1.922378 1.515348 1.880894 1.761659 1.858159 1.692332 2.116401 2.183659 2.188203 2.033357 1.699299 1.917957 2.002216 1.742268 1.559630 1.664174 1.462818 3.149558 1.643137 1.792415 2.131767 1.880759 2.183570 3.115881 2.150885 2.273982 2.186100 3.021111 2.551400 2.489501 2.205811 2.029692 2.081338 2.684818 2.297249 2.642982 2.569655 2.161144 2.176272 2.126314 2.334869 2.138997 2.409901 2.712759 2.708599 2.909155 2.844101 3.011897 2.811293 2.887433 2.832773 2.804929 2.920941 2.947525 2.858541 2.736559 2.753880 3.000634 2.979230 2.608104 2.622256 2.635966 2.670136 2.588510 2.838960 2.793817 2.818190 2.726834 2.598910 2.711867 2.866700 2.712068 2.822270 3.543962 2.824902 2.973918 3.127210 3.917052 4.287145 3.219560 57.405158 57.408517 57.408779 57.411295 57.410064 57.406021 57.405561 57.401928 57.400631 57.400121 57.373579 57.396804 57.395494 57.396469 57.392543 57.380689 57.381342 80.074213 80.069186 80.069026 8.197451570997D+02 PT3197.300S Mon May 8 10:43:50 2017 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 Br N N N C 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 0.012544 0.037667 0.003668 -0.003407 0.106350 -0.646630 -0.063041 -0.076107 0.296592 0.301692 -0.656611 -0.358726 -0.354118 -0.358343 -0.356784 -0.241524 -0.242946 -0.240241 -0.240445 -0.232282 -0.231204 0.328356 0.266763 0.231356 0.249577 0.256384 0.270325 0.256723 0.265600 0.234951 0.237069 0.235708 0.236712 0.236914 0.237457 0.00000 -9.99954 -9.97037 -9.92856 -9.92855 -9.92099 -9.92094 -9.91719 -9.91716 -9.91678 -9.91667 -9.91624 -9.91621 -9.91549 -9.91531 -9.90248 -0.95617 -0.84620 -0.84549 -0.78635 -0.78580 -0.75764 -0.70752 -0.70073 -0.68618 -0.68514 -0.68275 -0.63284 -0.62530 -0.57845 -0.56227 -0.55458 -0.53745 -0.53011 -0.50548 -0.48763 -0.47089 -0.44278 -0.42754 -0.42311 -0.41819 -0.40558 -0.40279 -0.39750 -0.39224 -0.38434 -0.38244 -0.38066 -0.36843 -0.35293 -0.33939 -0.33652 -0.32566 -0.32241 -0.31779 -0.31418 -0.31071 -0.30828 -0.30619 -0.29284 -0.24179 -0.24005 -0.23766 -0.23729 -0.23348 -0.23101 -0.22448 -0.22118 -0.11307 -0.11156 -0.06530 -0.04642 -0.04604 -0.02232 -0.01371 0.04180 0.04807 0.05096 0.05869 0.08905 0.09859 0.10113 0.11073 0.11244 0.12064 0.12119 0.12531 0.12600 0.13276 0.13645 0.14982 0.15216 0.15704 0.16681 0.17194 0.17711 0.18132 0.18838 0.19022 0.19806 0.20344 0.21021 0.21563 0.21820 0.23329 0.23526 0.24899 0.25707 0.25860 0.26628 0.26783 0.27539 0.27946 0.28180 0.28739 0.29376 0.30938 0.31625 0.31852 0.32103 0.32583 0.32767 0.32793 0.33910 0.34273 0.34612 0.35490 0.35680 0.35920 0.36832 0.37330 0.37758 0.38276 0.38368 0.38815 0.38987 0.39288 0.39550 0.39699 0.39807 0.40302 0.41574 0.42095 0.42606 0.43354 0.44935 0.45445 0.46116 0.46880 0.47432 0.47803 0.48023 0.49064 0.50845 0.51365 0.52556 0.53775 0.56108 0.56493 0.58704 0.58895 0.59305 0.61493 0.62110 0.62434 0.62733 0.63005 0.64389 0.65913 0.66557 0.69631 0.70412 0.70877 0.71962 0.73147 0.74484 0.77288 0.78576 0.86816 0.88185 0.89110 0.90134 0.90920 0.92777 0.93947 0.94720 0.96325 0.98577 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1.54123 0.01186 0.29384 -0.09131 2.00276 1.82065 -0.22326 0.90467 0.35832 -1.41069 -1.51879 -0.12987 -0.06255 -0.00923 -0.04668 0.04214 0.00793 -0.06922 0.07290 -0.00225 0.00459 -0.01517 0.04417 -0.04657 -0.00123 0.01256 0.04885 -0.03044 0.06196 -0.01087 0.02308 -0.00717 -0.00612 -0.00377 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 34 H 1S 2S 35 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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|34 H 1S|2S|35 H 1S|2S 1.21550 0.77157 1.35424 1.31420 0.97428 0.54328 0.52503 0.23447 0.03596 0.03330 0.02516 1.15974 0.83022 0.88684 0.76192 1.11034 0.96798 0.85327 0.20557 -0.03428 0.28401 1.15977 0.83020 0.88886 0.76308 1.07808 0.99627 0.85080 0.16653 0.00989 0.28625 1.15973 0.83023 0.88448 0.75812 0.92565 1.15637 0.85252 -0.11705 0.31181 0.29134 1.17447 0.81405 0.78368 0.32705 0.86431 0.92514 0.73925 0.17990 -0.13211 0.21940 1.17452 0.81393 0.72282 0.85104 0.95867 0.87011 0.70990 0.21594 0.12787 0.12182 1.17447 0.81389 0.78383 0.36000 0.91535 0.88306 0.73465 0.03811 0.14073 0.20668 1.17447 0.81389 0.78386 0.36231 0.92662 0.87143 0.73409 0.00030 0.18891 0.20708 1.17434 0.81380 0.75290 0.48925 0.90363 0.91860 0.78858 -0.14602 -0.20952 0.22477 1.17434 0.81380 0.75315 0.48633 0.89846 0.92350 0.78867 -0.12334 -0.23025 0.22473 1.17423 0.81434 0.72765 0.68373 0.89709 0.92885 0.89079 0.16323 0.20175 0.16081 1.17440 0.81396 0.75549 0.56231 0.95734 0.91651 0.73113 0.13306 0.08043 0.22367 1.17440 0.81397 0.75574 0.56399 0.91154 0.96410 0.72897 0.02920 0.17920 0.22153 1.17440 0.81397 0.75551 0.56259 0.95223 0.92132 0.73120 0.10948 0.10441 0.22367 1.17440 0.81397 0.75580 0.56305 0.91342 0.96264 0.72851 0.01991 0.19028 0.22110 1.17441 0.81412 0.75420 0.52978 0.91161 0.94261 0.75275 -0.05505 0.15894 0.24669 1.17441 0.81412 0.75420 0.53137 0.93905 0.91576 0.75212 0.13009 -0.02580 0.24636 1.17441 0.81412 0.75427 0.52927 0.91222 0.94186 0.75282 -0.05046 0.15449 0.24656 1.17441 0.81412 0.75421 0.53165 0.93551 0.91924 0.75212 0.10580 -0.00168 0.24624 1.17445 0.81413 0.75948 0.52980 0.93387 0.92291 0.73466 0.09260 0.02570 0.23819 1.17445 0.81413 0.75955 0.52955 0.93751 0.91926 0.73459 0.11520 0.00313 0.23813 0.50962 0.17138 0.50553 0.22970 0.50574 0.26933 0.50869 0.24780 0.51177 0.22005 0.51094 0.21534 0.51176 0.22003 0.51088 0.21163 0.51559 0.25357 0.51549 0.25270 0.51557 0.25358 0.51547 0.25257 0.51542 0.25208 0.51543 0.25211 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 Br N N N C 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 -0.026992 -0.025617 -0.029727 -0.053203 0.104848 -0.566625 -0.050777 -0.062967 0.289667 0.290604 -0.642471 -0.348311 -0.342631 -0.348752 -0.343085 -0.230044 -0.231681 -0.229555 -0.231611 -0.225798 -0.225500 0.319001 0.264765 0.224932 0.243507 0.268183 0.273716 0.268208 0.277495 0.230841 0.231806 0.230850 0.231956 0.232499 0.232466 0.00000 4.15691044e-02 8.41110335e-01 8.28512438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1057 2.1379 2.1059 3.0027 -108.1674 -122.0538 -138.5781 -0.5466 -1.1019 -8.6467 14.7657 0.8793 -15.6450 -0.5466 -1.1019 -8.6467 18.5859 183.1148 40.2301 -1.3027 84.6504 13.7581 -1.1234 34.2335 49.9632 1.6987 -5496.8234 -4447.4102 -495.6211 -75.4696 19.5964 -69.3126 -397.6158 50.0989 -246.0907 -1673.0661 -1324.2719 -894.2657 -90.1711 0.2684 -6.0481 0 -832.7544739 5.577E-9 2.839E-5 10.9779307,0.6537315,-11.6316622,-0.4063481,-0.8192381,-6.4286323 C01 [X(C17H14Br1N3)] 0.0415691 0.8411103 0.8285124 @ -0.000004293 -0.000020554 -0.000060025 0.000096879 -0.000053910 -0.000012198 0.000003663 0.000032905 -0.000025523 -0.000037674 -0.000080515 -0.000011161 -0.000111186 0.000031731 0.000020734 -0.000020385 0.000025945 0.000134234 0.000030086 0.000096481 0.000017193 0.000003164 0.000000906 0.000015360 0.000036128 -0.000027786 -0.000013629 -0.000034963 -0.000003669 0.000008127 0.000043185 0.000003661 -0.000041741 -0.000020329 0.000015295 -0.000011260 -0.000019982 0.000017216 0.000011196 0.000024012 0.000002858 -0.000004519 0.000020569 0.000006913 -0.000003907 0.000022607 -0.000003708 0.000002023 0.000013532 -0.000017934 -0.000002714 -0.000016538 -0.000001343 0.000000814 -0.000013434 -0.000018537 -0.000001127 0.000005215 -0.000000315 -0.000003102 -0.000008083 -0.000005713 -0.000006307 -0.000000386 -0.000001691 -0.000026818 -0.000006110 0.000007375 -0.000001670 0.000001043 -0.000016505 0.000012107 -0.000012527 0.000013093 0.000017378 0.000004692 -0.000003305 0.000004196 0.000001825 0.000000526 -0.000006850 -0.000004747 -0.000003861 0.000001936 -0.000003467 -0.000001743 -0.000004127 -0.000008265 -0.000003484 -0.000009966 0.000000829 0.000013870 0.000006043 0.000011132 -0.000008701 -0.000007200 0.000001315 0.000008802 0.000001722 0.000005031 -0.000000192 0.000001134 -0.000002537 -0.000004111 -0.000000354 326.10599999999977 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000035216 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.10599999999977 0 1 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28394.inp" -scrdir="/scratch/" chk=000035216-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 000035216 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 79 14 14 14 12 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 78.9183361 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 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 3 2 2 2 0 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 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| 0.000170 0.000048 0.038958 0.011023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.451600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.1720700809 239 555 239 72 72 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 35 35 35 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 0 326.10599999999977 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520748 0.000000 3.640655 2.423556 0.000000 5.207171 2.421214 2.421936 0.000000 2.881632 1.363696 1.365440 2.723897 0.000000 2.063231 2.470162 2.447050 4.235721 1.511958 0.000000 4.655015 1.376923 2.749875 1.372426 2.319158 3.712074 0.000000 4.746219 2.749613 1.379307 1.371040 2.321345 3.699001 2.336195 0.000000 5.698301 2.452247 4.231021 2.451961 3.678556 4.922357 1.481153 3.694047 0.000000 5.853728 4.230568 2.453087 2.451845 3.680239 4.899826 3.694936 1.480988 4.903574 0.000000 2.943678 2.932075 3.708120 5.089139 2.566120 1.526380 4.268855 4.816658 5.183783 6.106470 0.000000 6.958890 3.750638 5.099310 2.851948 4.836579 6.195678 2.517637 4.222519 1.421210 5.114187 6.545880 0.000000 5.752106 2.844548 5.093944 3.747533 4.207335 5.129935 2.515539 4.851528 1.421378 6.176213 5.039458 2.456202 0.000000 7.084189 5.099580 3.752190 2.852756 4.838618 6.178398 4.224761 2.517441 5.115243 1.421298 7.303296 4.923028 6.504346 0.000000 5.985385 5.092416 2.843232 3.747021 4.207883 5.095472 4.851364 2.515245 6.175657 1.421444 6.402824 6.503159 7.366433 2.456668 0.000000 8.047552 4.904926 6.474897 4.260998 6.101118 7.375061 3.809169 5.631534 2.452889 6.492129 7.558346 1.409193 2.829847 6.185886 7.892392 0.000000 7.032049 4.253768 6.470744 4.904573 5.616470 6.507396 3.807775 6.116456 2.452876 7.356314 6.301898 2.829497 1.409351 7.503343 8.616291 2.451345 0.000000 8.210725 6.474877 4.905683 4.261833 6.102785 7.352351 5.633745 3.808797 6.493488 2.452678 8.532349 6.186597 7.893752 1.409165 2.830071 7.370226 8.849326 0.000000 7.285900 6.469417 4.252569 4.904506 5.617085 6.471140 6.116888 3.807467 7.356351 2.452806 7.777431 7.502901 8.616685 2.829916 1.409395 8.848592 9.809027 2.451610 0.000000 8.082911 5.109454 7.064570 5.113367 6.430073 7.511770 4.314710 6.445650 2.833559 7.494884 7.457424 2.448322 2.448490 7.371164 8.849973 1.416000 1.415784 8.624329 9.915664 0.000000 8.302057 7.063668 5.108952 5.113613 6.430993 7.480735 6.446866 4.314120 7.495530 2.833134 8.742933 7.371346 8.850752 2.448344 2.448393 8.624021 9.915962 1.416064 1.415764 9.819427 0.000000 2.536016 3.357647 2.495989 4.699172 2.138227 1.099518 4.450145 3.867076 5.776442 4.813136 2.210874 6.963658 6.123333 6.185952 4.705499 8.213479 7.515827 7.220207 6.003546 8.457097 7.146201 0.000000 3.138560 2.656925 4.129378 5.032190 2.809566 2.175034 3.976897 5.045629 4.625045 6.450275 1.100852 6.032372 4.233553 7.530422 6.946420 6.909737 5.414470 8.839522 8.348888 6.652184 9.203391 3.115260 0.000000 3.945263 3.179350 3.816409 5.094687 2.846783 2.159694 4.357927 4.825800 5.254185 6.048825 1.107801 6.537472 5.191286 7.198243 6.352943 7.549027 6.421528 8.397987 7.687675 7.502477 8.615598 2.568723 1.788172 0.000000 3.073423 3.979385 4.550757 6.131390 3.508071 2.175467 5.336080 5.760859 6.236257 6.982108 1.102048 7.615230 5.999628 8.241299 7.124272 8.599225 7.210907 9.422055 8.464681 8.426639 9.524179 2.544166 1.800453 1.793526 0.000000 7.209580 4.076177 4.890107 2.478953 4.928284 6.390283 2.710682 3.790215 2.168708 4.410463 6.931319 1.093770 3.438784 4.001173 5.829606 2.187021 3.923054 5.192807 6.701084 3.447961 6.437235 7.024455 6.568477 6.878732 8.015102 0.000000 4.994007 2.466586 4.879631 4.068654 3.775885 4.423300 2.706726 4.941230 2.168647 6.369474 4.158780 3.438665 1.093889 6.916559 7.420909 3.923507 2.187807 8.325020 8.747866 3.448489 9.149296 5.473821 3.257368 4.416329 5.048588 4.327155 0.000000 7.280339 4.891085 4.078516 2.480343 4.930652 6.381231 3.793376 2.710574 4.412161 2.168879 7.382438 4.001627 5.831203 1.093806 3.439223 5.192263 6.701790 2.187192 3.923506 6.437211 3.448130 6.566281 7.456429 7.276377 8.387790 3.009340 6.383195 0.000000 5.262473 4.877295 2.463814 4.067492 3.775580 4.382728 4.939861 2.706403 6.368004 2.168702 5.723225 6.914574 7.420160 3.439008 1.093830 8.323035 8.746842 3.923669 2.187898 9.147935 3.448426 3.835184 6.379596 5.724251 6.333683 6.380822 7.312612 4.327437 0.000000 9.018837 5.877939 7.240905 4.905556 7.006938 8.341234 4.689161 6.261095 3.445157 6.929983 8.586304 2.173620 3.925276 6.405354 8.350438 1.095430 3.443926 7.453872 9.176290 2.180552 8.785152 9.131407 7.974709 8.539874 9.641064 2.523256 5.018928 5.343833 8.894288 0.000000 7.359191 4.895606 7.234016 5.875936 6.246464 6.942765 4.686899 7.021708 3.444952 8.321797 6.544390 3.924869 2.173364 8.545231 9.535523 3.444010 1.095377 9.905437 10.769845 2.180475 10.939299 7.994385 5.558953 6.707400 7.349041 5.018415 2.523752 7.772185 9.588378 4.349045 0.000000 9.163072 7.241494 5.879176 4.906961 7.008968 8.321671 6.264147 4.688975 6.932228 3.445073 9.457132 6.407102 8.352496 2.173656 3.925507 7.454771 9.177712 1.095439 3.444097 8.786200 2.180570 8.249461 9.697163 9.302085 10.383484 5.345590 8.896869 2.523592 5.019099 7.376570 10.259169 0.000000 7.650049 7.232335 4.893781 5.875724 6.246687 6.901680 7.021725 4.686644 8.321585 3.444936 8.221247 8.544668 9.535695 3.925288 2.173412 9.904660 10.769703 3.444276 1.095376 10.938934 2.180550 6.285419 8.891940 8.139852 8.799510 7.771406 9.589125 5.018869 2.523936 10.257778 11.702304 4.349184 0.000000 9.074591 6.179320 8.160461 6.183825 7.510624 8.554860 5.410602 7.526163 3.929450 8.538442 8.428318 3.440573 3.440748 8.338711 9.908028 2.181669 2.181536 9.546911 10.941776 1.095892 10.783743 9.517665 7.576289 8.466870 9.366817 4.355841 4.356482 7.364829 10.230969 2.511843 2.511945 9.631901 11.977602 0.000000 9.307826 8.159549 6.178700 6.184144 7.511495 8.522214 7.527484 5.410007 8.539257 3.929021 9.792352 8.339177 9.908908 3.440480 3.440665 9.546866 10.942195 2.181555 2.181483 10.783922 1.095887 8.134400 10.280058 9.648664 10.547449 7.365220 10.232373 4.355897 4.356480 9.631157 11.978053 2.511580 2.512017 11.720650 0.000000 C17H14BrN3 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 0 326.10599999999977 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2127602 0.1945338 0.1080440 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= 11781 NPrTT= 60153 LenC2= 10281 LenP2D= 32786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 7.92D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -832.474116123879 -832.533479738161 -0.059363614282 -832.729371917751 -0.195892179590 -832.731271661689 -0.001899743938 -832.752492399779 -0.021220738090 -832.754256036510 -0.001763636731 -832.754422615391 -0.000166578881 -832.754444530552 -0.000021915161 -832.754448261950 -0.000003731398 -832.754448469226 -0.000000207277 -832.754448492167 -0.000000022941 -832.754448497935 -0.000000005768 -832.754448498425 -0.000000000490 -832.754448498451 -0.000000000026 -832.754448498446 0.000000000005 -832.754448498 15 8.197453061167e+02 -4.813931531302e+03 1.719259706606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=418390663. IVT= 193243 IEndB= 193243 NGot= 939524096 MDV= 528045314 LenX= 528045314 LenY= 527987752 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523503 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=418208010. 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 8.33D+02 1.34D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D+02 2.13D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.51D-01 9.15D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.11D-04 1.59D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.48D-08 3.32D-05. 12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.06D-11 2.41D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.80D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.655 -16.583 274.844 -2.884 -11.095 118.635 610.298 -22.344 532.733 -3.756 -32.769 205.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3062.200S Mon May 8 10:57:05 2017 -14.02191 -14.02128 -14.02107 -10.00074 -9.99972 -9.99954 -9.97037 -9.92855 -9.92854 -9.92098 -9.92094 -9.91719 -9.91715 -9.91678 -9.91667 -9.91623 -9.91621 -9.91549 -9.91530 -9.90249 -0.95617 -0.84620 -0.84549 -0.78635 -0.78580 -0.75764 -0.70752 -0.70073 -0.68619 -0.68514 -0.68276 -0.63284 -0.62530 -0.57845 -0.56227 -0.55457 -0.53745 -0.53011 -0.50548 -0.48762 -0.47088 -0.44278 -0.42754 -0.42311 -0.41819 -0.40557 -0.40279 -0.39750 -0.39224 -0.38434 -0.38244 -0.38066 -0.36843 -0.35293 -0.33939 -0.33652 -0.32566 -0.32241 -0.31779 -0.31418 -0.31071 -0.30827 -0.30619 -0.29284 -0.24182 -0.24005 -0.23765 -0.23729 -0.23348 -0.23101 -0.22448 -0.22118 -0.11307 -0.11156 -0.06530 -0.04642 -0.04603 -0.02232 -0.01370 0.04179 0.04799 0.05093 0.05868 0.08906 0.09859 0.10113 0.11072 0.11244 0.12064 0.12118 0.12532 0.12600 0.13276 0.13645 0.14982 0.15216 0.15703 0.16680 0.17194 0.17711 0.18132 0.18837 0.19022 0.19807 0.20344 0.21022 0.21564 0.21821 0.23331 0.23525 0.24899 0.25707 0.25862 0.26630 0.26785 0.27541 0.27946 0.28180 0.28739 0.29376 0.30939 0.31628 0.31855 0.32105 0.32583 0.32767 0.32794 0.33910 0.34274 0.34613 0.35490 0.35682 0.35922 0.36833 0.37330 0.37759 0.38277 0.38369 0.38813 0.38988 0.39293 0.39551 0.39701 0.39809 0.40303 0.41575 0.42095 0.42606 0.43354 0.44935 0.45446 0.46114 0.46878 0.47432 0.47803 0.48019 0.49063 0.50846 0.51363 0.52555 0.53774 0.56109 0.56493 0.58706 0.58895 0.59305 0.61493 0.62113 0.62435 0.62732 0.63004 0.64389 0.65910 0.66555 0.69631 0.70412 0.70877 0.71965 0.73148 0.74485 0.77291 0.78575 0.86819 0.88186 0.89112 0.90136 0.90920 0.92779 0.93945 0.94721 0.96329 0.98577 0.98660 0.99148 1.01321 1.02687 1.03938 1.06225 1.08875 1.09351 1.10126 1.12062 1.12596 1.16993 1.18512 1.19027 1.19541 1.20180 1.23719 1.26216 1.29210 1.34385 1.36221 1.37730 1.47781 1.48968 1.49271 1.52740 6.68860 22.29094 22.37167 22.43688 22.49012 22.49420 22.55011 22.55020 22.56765 22.59233 22.59355 22.62619 22.67275 22.67499 22.68122 22.68263 22.76686 22.77366 31.47784 31.55688 31.57331 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 Br N N N C 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 -0.027061 -0.025608 -0.029741 -0.053287 0.104974 -0.566537 -0.050787 -0.062948 0.289659 0.290575 -0.642456 -0.348429 -0.342580 -0.348789 -0.342979 -0.229954 -0.231778 -0.229471 -0.231599 -0.225790 -0.225570 0.318982 0.264763 0.224933 0.243505 0.268242 0.273699 0.268219 0.277460 0.230788 0.231831 0.230799 0.231952 0.232501 0.232482 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 Br N N N C C C C C C C C C C C C C C C C C -0.027061 -0.025608 -0.029741 -0.053287 0.104974 -0.247555 -0.050787 -0.062948 0.289659 0.290575 0.090744 -0.080187 -0.068881 -0.080571 -0.065519 0.000834 0.000053 0.001329 0.000353 0.006712 0.006912 0.00000 2.72015747e-01 9.41149400e-01 6.60237899e-01 3.35655444e+02 -1.65827587e+01 2.74843829e+02 -2.88448699e+00 -1.10947116e+01 1.18634882e+02 -7.5264 -2.1449 -0.0008 -0.0008 -0.0003 3.4842 17.2233 29.2189 35.8016 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 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|A|A|A|A|A|A 17.0379 29.1136 35.7348 45.0782 70.0330 91.0701 100.8016 107.1109 190.8722 206.3782 210.8312 227.8347 235.0802 252.0890 262.9384 319.2332 371.4753 403.0758 404.2688 424.9896 442.1164 471.7532 508.5277 569.6016 612.9500 613.8534 625.3952 630.5901 669.0671 680.8407 694.8392 705.7749 712.5833 781.8983 807.3917 819.4431 858.0786 864.7570 866.8295 869.5053 918.8136 958.7805 960.7102 979.0829 989.4416 990.6844 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