Gaussian 09 GINC-KIMIK2069 CBGUSER 000294343 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.0552999999998 0 1 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23040.inp" -scrdir="/scratch/" chk=000294343.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294343 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 16 16 14 14 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 15 8 9 7 32 6 9 17 18 8 11 12 9 10 13 19 20 14 21 22 23 24 25 26 27 28 15 16 29 30 31 17 18 33 34 35 1.8871 1.4693 1.4 1.4374 0.9861 1.5092 1.3003 1.3554 1.359 1.5706 1.528 1.5278 1.5259 1.5467 1.5277 1.0982 1.0972 1.5222 1.1113 1.1082 1.0944 1.0993 1.0965 1.098 1.0991 1.094 1.4043 1.4032 1.0972 1.0995 1.0957 1.4062 1.4026 1.0946 1.0982 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 6 17 4 4 4 8 8 11 3 3 3 9 9 10 2 2 2 6 6 19 2 2 4 7 7 7 14 14 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 15 10 10 10 29 29 30 1 1 13 13 13 18 5 5 15 5 5 16 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 32 9 18 8 11 12 11 12 12 9 10 13 10 13 13 6 19 20 19 20 20 4 7 7 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 29 30 31 30 31 31 13 17 17 18 33 33 15 34 34 16 35 35 106.8374 111.4603 108.879 117.9736 103.06 109.3093 109.3888 111.6014 111.4967 111.6161 108.1297 109.5485 104.3437 108.6789 113.8277 112.1205 105.0219 105.247 105.4573 114.3305 114.5797 111.1282 116.1955 112.6997 131.103 111.9694 109.3841 109.202 110.4692 109.9043 105.7128 111.7426 110.6563 112.0152 107.573 108.2156 106.3868 111.8269 110.8012 111.8634 106.1632 108.2409 107.6862 123.6005 118.7282 117.6331 111.788 111.0747 111.2191 107.2124 107.5066 107.8344 119.1357 120.9355 119.854 119.4342 119.7653 120.7983 122.2763 116.4116 121.312 122.824 115.9895 121.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 32 32 32 9 9 9 6 6 18 18 17 17 4 4 4 11 11 11 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 3 3 10 10 13 13 3 3 3 9 9 9 13 13 13 3 3 9 9 10 10 7 7 7 21 21 21 22 22 22 7 7 16 16 7 7 15 15 1 1 13 13 13 13 33 33 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 9 9 7 7 7 6 6 6 9 9 17 17 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 19 20 4 7 9 10 13 8 11 12 2 7 15 34 16 35 2 19 20 2 19 20 2 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 4 2 4 2 4 14 21 22 14 21 22 14 21 22 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 1 17 1 17 18 33 18 33 5 34 5 34 5 35 5 35 0.3357 -120.681 121.7381 -0.7761 179.6532 40.5023 -77.7833 162.002 -0.5538 -119.3521 118.1599 0.8583 -179.6674 -0.4321 179.5343 0.6534 -179.4569 0.1073 114.9524 -115.1192 117.2971 -127.8578 2.0706 -117.1271 -2.282 127.6465 -179.6188 -59.769 58.763 67.0365 -173.1138 -54.5817 -58.4733 61.3764 179.9085 -57.6789 60.5459 -179.2815 55.6542 173.879 -65.9484 -178.7781 -60.5533 59.6193 -2.4775 178.0338 116.3618 -63.127 -117.9177 62.5935 -55.7176 -178.5158 66.236 -173.6612 63.5406 -51.7076 59.6299 -63.1683 -178.4165 -163.8321 18.4739 -46.1842 136.1218 77.6944 -99.9996 -68.9231 50.7838 170.8971 53.2574 172.9643 -66.9224 169.5264 -70.7667 49.3466 6.0136 -177.1019 -176.2689 0.6156 177.4237 -3.1169 -0.4084 179.0511 176.6242 -3.3405 -0.2032 179.8321 -0.2325 179.8834 -179.6862 0.4297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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= 10011 NPrTT= 50184 LenC2= 9248 LenP2D= 30392. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.06D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00309 0.00395 0.00399 0.00410 0.00432 0.00723 0.00960 0.01471 0.01859 0.02016 0.02050 0.02060 0.02084 0.02099 0.02165 0.02200 0.03581 0.03803 0.04260 0.04628 0.04784 0.05382 0.05456 0.05548 0.05571 0.05584 0.05682 0.05688 0.05689 0.06035 0.07409 0.08316 0.08436 0.09460 0.10716 0.11212 0.12246 0.14031 0.15089 0.15432 0.15860 0.15984 0.15999 0.16002 0.16004 0.16006 0.16011 0.16017 0.16033 0.16054 0.16323 0.16722 0.18150 0.18236 0.21414 0.22449 0.22835 0.23247 0.23674 0.24594 0.24907 0.25605 0.27081 0.28625 0.29387 0.29674 0.30370 0.31031 0.31150 0.32229 0.32845 0.33069 0.33756 0.33772 0.33816 0.33878 0.33886 0.33929 0.34009 0.34032 0.34058 0.34111 0.34172 0.34279 0.34335 0.34412 0.35772 0.38272 0.40536 0.42389 0.43581 0.44673 0.46506 0.50958 0.51499 0.52605 0.57527 0.63825 RFO step: Lambda=-4.96245563D-07. 1 2 3 0.00155448 0.00000172 0.00000000 0.00000185 0.00000108 0.00000108 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 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 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 3.72318 2.83595 2.70652 2.81645 1.87597 2.86703 2.44754 2.57280 2.58027 2.97784 2.91984 2.91368 2.88168 2.95047 2.90261 2.08599 2.08218 2.91228 2.08510 2.09145 2.08982 2.08482 2.08774 2.08694 2.08494 2.09007 2.68036 2.68310 2.08707 2.08673 2.08754 2.67417 2.66167 2.06205 2.06882 2.06936 1.82731 1.85952 1.88519 2.03920 1.81551 1.88869 1.89896 1.95391 1.95738 1.94307 1.83999 1.88659 1.85217 1.94654 1.94413 1.98496 1.83099 1.87463 1.87162 1.96940 1.98065 1.92812 2.05649 1.95712 2.26688 1.97214 1.91348 1.86397 1.92351 1.92810 1.85838 1.92934 1.91981 1.93653 1.89585 1.89691 1.88428 1.93692 1.92053 1.93062 1.88461 1.89677 1.89317 2.19754 2.06820 2.01734 1.94807 1.93581 1.92204 1.88579 1.88090 1.88925 2.17224 2.00525 2.10569 2.10457 2.06499 2.11362 2.14758 2.03611 2.09950 2.15198 2.02330 2.10791 0.10923 -1.99026 2.22026 -0.05401 3.01658 0.94782 -1.13577 3.01196 0.09842 -1.98192 2.18766 -0.03154 -3.08739 -0.00128 3.13871 -0.00083 -3.14077 -0.12599 1.90940 -2.16353 1.90932 -2.33848 -0.12822 -2.17514 -0.13975 2.07050 -3.10330 -1.00971 1.07406 1.18926 -3.00033 -0.91656 -1.01726 1.07633 -3.12308 -1.01805 1.06684 -3.12481 0.98060 3.06549 -1.12616 -3.09797 -1.01308 1.07845 -1.09437 1.96537 0.94898 -2.27447 -3.09577 -0.03603 -1.11635 3.01388 1.00714 -3.13126 0.99897 -1.00777 0.93550 -1.21745 3.05900 3.12052 -0.00446 -1.16882 1.98938 1.04885 -2.07613 -1.19352 0.91034 3.00129 0.95388 3.05774 -1.13450 3.00272 -1.17661 0.91433 0.01539 -3.13042 3.14080 -0.00502 3.12971 -0.01660 0.00303 3.13991 -3.14105 0.00220 0.00438 -3.13555 -0.00014 3.13972 -3.13688 0.00298 -0.00002 0.00007 0.00002 -0.00011 -0.00005 0.00004 0.00000 -0.00009 0.00006 -0.00003 0.00000 0.00003 0.00002 0.00007 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00008 0.00010 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00004 0.00002 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00012 0.00012 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00013 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00002 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00033 0.00003 -0.00010 -0.00013 0.00012 0.00007 -0.00001 -0.00011 0.00008 0.00004 -0.00005 0.00001 0.00026 0.00004 0.00001 -0.00001 0.00000 -0.00011 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00028 0.00026 0.00021 -0.00005 -0.00006 0.00009 0.00004 -0.00005 -0.00006 0.00005 0.00036 -0.00026 -0.00006 -0.00028 0.00056 -0.00029 -0.00011 0.00005 0.00006 -0.00005 0.00007 -0.00002 -0.00028 -0.00019 0.00049 -0.00004 0.00003 0.00016 -0.00013 -0.00007 0.00008 0.00006 -0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00005 -0.00006 0.00011 -0.00005 -0.00002 -0.00003 0.00016 -0.00012 -0.00004 0.00010 0.00002 -0.00021 -0.00001 0.00007 0.00003 -0.00019 0.00010 0.00009 -0.00004 0.00010 -0.00006 -0.00001 0.00007 -0.00006 0.00006 0.00001 -0.00006 -0.00065 -0.00056 -0.00060 0.00074 0.00097 -0.00053 -0.00027 0.00025 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-0.00004 0.00011 -0.00007 -0.00008 0.00023 -0.00019 -0.00008 -0.00002 0.00015 -0.00017 0.00007 0.00010 -0.00002 -0.00008 0.00010 -0.00004 0.00014 -0.00010 0.00006 -0.00015 0.00010 -0.00193 -0.00200 -0.00205 0.00199 0.00097 0.00168 0.00167 0.00229 -0.00032 -0.00032 -0.00053 -0.00105 0.00020 -0.00016 -0.00008 0.00073 0.00010 0.00145 0.00161 0.00161 0.00170 0.00185 0.00185 0.00157 0.00173 0.00173 -0.00060 -0.00058 -0.00068 -0.00067 -0.00066 -0.00076 -0.00043 -0.00042 -0.00052 -0.00018 -0.00028 -0.00026 -0.00031 -0.00041 -0.00038 -0.00052 -0.00062 -0.00059 0.00307 0.00186 0.00302 0.00181 0.00237 0.00117 0.00190 0.00184 0.00160 0.00135 0.00129 0.00104 0.00166 0.00160 0.00135 -0.00046 -0.00036 0.00054 0.00064 0.00005 0.00016 0.00170 0.00170 0.00191 0.00190 0.00189 0.00210 0.00207 0.00207 0.00227 0.00119 0.00076 0.00109 0.00066 -0.00022 0.00004 -0.00012 0.00013 -0.00094 -0.00102 -0.00055 -0.00063 -0.00060 0.00006 -0.00086 -0.00020 3.72287 2.83609 2.70643 2.81603 1.87592 2.86713 2.44751 2.57257 2.58040 2.97782 2.91979 2.91373 2.88171 2.95085 2.90258 2.08595 2.08219 2.91219 2.08503 2.09144 2.08978 2.08477 2.08769 2.08693 2.08492 2.09003 2.68029 2.68313 2.08704 2.08669 2.08755 2.67422 2.66155 2.06206 2.06886 2.06935 1.82775 1.86033 1.88551 2.03918 1.81549 1.88894 1.89893 1.95381 1.95722 1.94313 1.84067 1.88628 1.85236 1.94636 1.94430 1.98449 1.83087 1.87480 1.87156 1.96945 1.98062 1.92811 2.05609 1.95717 2.26716 1.97194 1.91373 1.86383 1.92351 1.92803 1.85855 1.92951 1.91971 1.93646 1.89583 1.89693 1.88429 1.93695 1.92046 1.93074 1.88455 1.89675 1.89317 2.19750 2.06831 2.01727 1.94799 1.93604 1.92185 1.88571 1.88088 1.88940 2.17207 2.00532 2.10579 2.10455 2.06491 2.11372 2.14754 2.03624 2.09940 2.15204 2.02314 2.10800 0.10731 -1.99226 2.21821 -0.05202 3.01755 0.94949 -1.13410 3.01425 0.09810 -1.98224 2.18714 -0.03259 -3.08719 -0.00144 3.13863 -0.00010 -3.14067 -0.12453 1.91101 -2.16192 1.91102 -2.33663 -0.12637 -2.17357 -0.13803 2.07223 -3.10389 -1.01029 1.07338 1.18859 -3.00099 -0.91732 -1.01769 1.07591 -3.12360 -1.01823 1.06655 -3.12507 0.98029 3.06508 -1.12654 -3.09849 -1.01370 1.07786 -1.09130 1.96722 0.95200 -2.27266 -3.09340 -0.03487 -1.11445 3.01573 1.00874 -3.12991 1.00027 -1.00672 0.93716 -1.21585 3.06035 3.12006 -0.00482 -1.16828 1.99003 1.04890 -2.07597 -1.19181 0.91204 3.00319 0.95577 3.05963 -1.13240 3.00479 -1.17454 0.91661 0.01658 -3.12966 -3.14130 -0.00436 3.12949 -0.01656 0.00291 3.14004 3.14120 0.00119 0.00383 -3.13618 -0.00074 3.13978 -3.13775 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000032 0.007363 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046902e-06 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 15 8 9 7 32 6 9 17 18 8 11 12 9 10 13 19 20 14 21 22 23 24 25 26 27 28 15 16 29 30 31 17 18 33 34 35 1.9702 1.5007 1.4322 1.4904 0.9927 1.5172 1.2952 1.3615 1.3654 1.5758 1.5451 1.5419 1.5249 1.5613 1.536 1.1039 1.1018 1.5411 1.1034 1.1067 1.1059 1.1032 1.1048 1.1044 1.1033 1.106 1.4184 1.4198 1.1044 1.1043 1.1047 1.4151 1.4085 1.0912 1.0948 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 7 6 17 4 4 4 8 8 11 3 3 3 9 9 10 2 2 2 6 6 19 2 2 4 7 7 7 14 14 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 15 10 10 10 29 29 30 1 1 13 13 13 18 5 5 15 5 5 16 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 32 9 18 8 11 12 11 12 12 9 10 13 10 13 13 6 19 20 19 20 20 4 7 7 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 29 30 31 30 31 31 13 17 17 18 33 33 15 34 34 16 35 35 104.6971 106.5427 108.0133 116.8378 104.0209 108.2139 108.8023 111.9506 112.1496 111.3299 105.4235 108.0934 106.1213 111.5284 111.3905 113.7299 104.9079 107.4081 107.2361 112.8386 113.4827 110.4731 117.8284 112.1349 129.8824 112.9952 109.6341 106.7979 110.2087 110.4721 106.4774 110.5433 109.9972 110.9551 108.6241 108.6851 107.9614 110.9775 110.0384 110.6161 107.9802 108.6769 108.4709 125.9096 118.4992 115.585 111.6159 110.9139 110.1249 108.0478 107.7675 108.246 124.4602 114.8924 120.647 120.583 118.3151 121.1014 123.0472 116.6603 120.2925 123.2995 115.9264 120.7741 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 9 8 8 32 32 32 9 9 9 6 6 18 18 17 17 4 4 4 11 11 11 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 3 3 10 10 13 13 3 3 3 9 9 9 13 13 13 3 3 9 9 10 10 7 7 7 21 21 21 22 22 22 7 7 16 16 7 7 15 15 1 1 13 13 13 13 33 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 8 8 9 9 7 7 7 6 6 6 9 9 17 17 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 19 20 4 7 9 10 13 8 11 12 2 7 15 34 16 35 2 19 20 2 19 20 2 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 4 2 4 2 4 14 21 22 14 21 22 14 21 22 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 1 17 1 17 18 33 18 33 5 34 5 34 5 35 5 6.2586 -114.0333 127.2117 -3.0944 172.8371 54.3058 -65.0751 172.5726 5.6392 -113.5555 125.3439 -1.8074 -176.8943 -0.0732 179.8348 -0.0474 -179.9527 -7.2185 109.4005 -123.9611 109.396 -133.985 -7.3466 -124.6263 -8.0073 118.6311 -177.8058 -57.8519 61.5393 68.1397 -171.9064 -52.5152 -58.2846 61.6693 -178.9396 -58.3301 61.1254 -179.0383 56.1842 175.6396 -64.5241 -177.5009 -58.0455 61.7908 -62.7027 112.6072 54.3728 -130.3173 -177.3746 -2.0646 -63.9623 172.6827 57.705 -179.4081 57.237 -57.7408 53.6004 -69.7546 175.2677 178.7928 -0.2553 -66.9687 113.9832 60.0947 -118.9535 -68.3834 52.1589 171.961 54.6533 175.1955 -65.0023 172.0431 -67.4147 52.3875 0.8819 -179.3601 -180.0455 -0.2875 179.3191 -0.9513 0.1739 179.9034 180.031 0.1263 0.251 -179.6537 -0.0083 179.8925 -179.7303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 296.0552999999998 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.204906 0.000000 4.557383 2.515190 0.000000 2.277444 2.293022 3.674067 0.000000 4.153020 6.126389 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.22657 0.77509 1.12547 1.29691 1.21726 0.28028 0.44794 0.42684 0.02652 0.03305 0.02643 1.13237 0.85929 0.95021 0.88919 1.00056 1.19813 1.22926 0.19829 0.40642 0.40385 1.13225 0.85950 0.93606 0.92811 1.16405 1.07563 1.23042 0.37998 0.31525 0.45391 1.15996 0.82991 0.88836 0.83131 0.91234 0.99019 0.98725 0.10090 0.19121 0.31914 1.15978 0.83033 0.89378 0.73137 1.03925 1.00200 0.88024 0.23183 0.03213 0.19044 1.17445 0.81390 0.74179 0.47962 0.79289 0.88183 0.86758 -0.00761 -0.00163 0.01832 1.17439 0.81371 0.73692 0.59651 0.88486 0.78737 0.87100 0.01314 0.01181 0.01656 1.17443 0.81402 0.74954 0.64456 0.74863 0.87552 0.96437 0.09223 0.14203 0.19289 1.17450 0.81374 0.78494 0.31777 0.88237 0.84032 0.78558 -0.03612 0.12228 0.14148 1.17429 0.81414 0.72670 0.61599 0.89856 0.91618 0.85017 0.10511 0.18566 0.10076 1.17422 0.81423 0.72789 0.69394 0.90320 0.93514 0.88725 0.18358 0.25114 0.16142 1.17421 0.81424 0.72641 0.70531 0.93005 0.88223 0.91601 0.22001 0.14958 0.22324 1.17435 0.81385 0.75567 0.37382 0.86754 0.90574 0.82875 -0.00943 -0.28953 0.05769 1.17419 0.81433 0.72364 0.68909 0.88159 0.91602 0.93216 0.14352 0.21339 0.21692 1.17442 0.81373 0.73622 0.77908 0.84567 0.91284 0.81869 0.07664 0.04738 0.20548 1.17436 0.81396 0.75533 0.54179 0.86232 0.95877 0.80680 0.00492 0.22438 0.14396 1.17441 0.81404 0.76705 0.49873 0.83871 0.95233 0.79882 0.14778 0.17100 0.16907 1.17439 0.81415 0.76415 0.50690 0.90328 0.86180 0.82860 0.19820 0.10491 0.20561 0.51696 0.24514 0.51815 0.25066 0.50820 0.25453 0.51305 0.27501 0.51357 0.27031 0.51094 0.25046 0.51372 0.25781 0.51264 0.24968 0.51159 0.24907 0.51383 0.26666 0.51369 0.25075 0.50963 0.25592 0.51378 0.26326 0.47707 0.15197 0.50636 0.20000 0.51196 0.23260 0.51559 0.24125 5.0759 -2.2751 0.8075 5.6208 -111.3457 -115.8851 -118.5299 7.1883 -4.0566 -0.9163 3.9079 -0.6316 -3.2763 7.1883 -4.0566 -0.9163 80.7541 -46.2741 48.1210 10.1946 -35.9794 18.3958 1.9611 -20.2653 20.1309 -14.9198 -3884.4308 -1623.2199 -927.5827 22.8133 -291.0739 -142.2505 45.8244 -228.1094 44.8696 -935.2965 -798.1942 -441.5496 81.5556 -82.1711 5.5041 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 0 296.0552999999998 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650431 0.000000 4.916758 2.851703 0.000000 3.510238 2.336812 3.423758 0.000000 4.182919 6.582197 4.983656 5.095429 0.000000 4.620842 2.439693 4.451202 1.517166 6.569172 0.000000 3.455150 2.454077 1.490402 2.556510 4.415517 3.787086 0.000000 5.306867 1.500719 4.115944 2.437908 7.385361 1.575804 3.724476 0.000000 3.571835 1.432226 2.399075 1.295184 5.198024 2.279167 1.524921 2.322512 0.000000 3.507106 2.929364 2.470710 3.679738 5.259512 4.698068 1.561323 4.344241 2.551570 0.000000 4.448983 3.462099 5.669937 2.480845 7.137409 1.545113 4.714814 2.586663 3.298357 5.333147 0.000000 5.790790 3.600547 5.146749 2.487369 6.997454 1.541854 4.787411 2.586998 3.399681 5.944940 2.549073 0.000000 3.009330 3.806015 2.419068 2.948401 2.881662 4.437867 1.535993 4.839825 2.528481 2.593681 5.229300 5.232539 0.000000 4.254465 4.370883 3.025273 5.012548 5.192934 6.160514 2.587030 5.828400 3.932415 1.541112 6.820305 7.318170 3.059241 0.000000 1.970223 4.603697 3.794311 3.306010 2.440780 4.774163 2.631853 5.457489 3.257240 3.271488 5.177671 5.637021 1.418383 3.702715 0.000000 4.282425 4.753546 2.633746 3.900204 2.441299 5.348788 2.540941 5.752484 3.561486 3.660926 6.322527 5.832618 1.419835 3.728254 2.401482 0.000000 2.869041 5.944695 4.854718 4.408759 1.361467 5.861551 3.912053 6.713605 4.553481 4.582800 6.209566 6.508190 2.461836 4.726758 1.415107 2.753617 0.000000 4.710229 6.051856 4.036980 4.851799 1.365420 6.319505 3.846944 6.942767 4.763291 4.852685 7.158691 6.669993 2.456572 4.739410 2.749796 1.408493 2.323035 0.000000 6.278329 2.112318 4.306895 3.134007 7.920263 2.247659 4.281893 1.103861 3.005391 5.023526 3.432131 2.623399 5.411600 6.417394 6.198028 6.115921 7.400883 7.329582 0.000000 5.606792 2.108589 4.941001 3.244369 8.185477 2.254096 4.426828 1.101844 3.096562 4.724841 2.631161 3.344230 5.602579 6.236298 6.088679 6.640315 7.390983 7.831915 1.812015 0.000000 2.743786 3.223455 3.426868 3.671042 5.371822 4.628426 2.193839 4.442580 2.775802 1.103389 4.941447 6.008390 2.923932 2.183415 3.119100 4.206504 4.450244 5.238987 5.301085 4.655398 0.000000 4.371350 2.530672 2.649572 3.980747 6.285103 4.696700 2.159026 3.979445 2.736368 1.106750 5.385028 5.963359 3.509382 2.189294 4.294076 4.486045 5.638313 5.774242 4.569875 4.234853 1.770623 0.000000 5.504659 4.085237 6.517337 3.453616 8.211007 2.193076 5.675193 2.905701 4.203640 6.245608 1.105885 2.791327 6.287214 7.763765 6.282264 7.344647 7.303607 8.203217 3.557371 2.688824 5.870049 6.161902 0.000000 4.238514 4.269202 6.097053 2.702852 6.742002 2.184122 5.058160 3.538165 3.769531 5.785390 1.103238 2.809047 5.251499 7.186325 4.969902 6.288762 5.802385 6.928069 4.325496 3.716982 5.331313 6.023967 1.794264 0.000000 3.916797 3.325887 5.612944 2.748402 7.150002 2.197477 4.500797 2.786133 3.236615 4.805611 1.104785 3.513625 5.106131 6.285929 4.964974 6.351602 6.095921 7.230756 3.811399 2.572852 4.252105 4.841395 1.796205 1.785891 0.000000 6.200910 3.580143 4.654615 2.730819 6.854045 2.194564 4.608357 2.815316 3.396805 5.895369 3.513747 1.104362 5.073057 7.163341 5.714664 5.446678 6.556359 6.328870 2.524163 3.763712 6.157139 5.887584 3.818742 3.807395 4.365157 0.000000 5.681931 4.405573 5.648874 2.738992 6.639853 2.181829 5.168880 3.541424 3.892897 6.400498 2.779692 1.103303 5.302223 7.710872 5.498146 5.838893 6.170902 6.464815 3.705538 4.254440 6.381765 6.587291 3.111161 2.586488 3.801460 1.785815 0.000000 6.664867 4.177032 6.033918 3.459062 8.096363 2.191230 5.720556 2.877452 4.270408 6.765738 2.819777 1.106018 6.284707 8.192785 6.677782 6.913107 7.574855 7.773530 2.727950 3.375182 6.795442 6.656116 2.608654 3.199985 3.825106 1.795879 1.792701 0.000000 3.849828 5.036409 3.555333 5.205488 4.421941 6.500688 2.928399 6.419047 4.317934 2.202000 7.067252 7.618471 2.824088 1.104431 3.157233 3.421929 3.958065 4.159353 7.070060 6.872472 2.514177 3.112950 8.081491 7.270806 6.546699 7.505357 7.861414 8.562786 0.000000 5.111991 4.587956 2.649371 5.344612 5.338794 6.489398 2.790860 6.071671 4.217499 2.193022 7.353033 7.495311 3.278898 1.104251 4.217601 3.560640 5.138624 4.625807 6.489029 6.591510 3.103348 2.590555 8.273090 7.748499 6.938832 7.178013 7.931053 8.378403 1.787403 0.000000 4.829360 4.944948 3.958187 5.843423 6.160607 6.869568 3.535597 6.395938 4.727156 2.183312 7.410065 8.122784 4.114976 1.104680 4.609846 4.826338 5.620698 5.787279 7.012927 6.645044 2.557567 2.483212 8.299617 7.842302 6.753349 8.022653 8.569963 8.931429 1.784570 1.789846 0.000000 5.424977 2.393120 0.992722 3.622446 5.946359 4.349528 2.012298 3.674720 2.486056 2.648807 5.602351 5.082163 3.271990 3.379502 4.573568 3.619415 5.732815 5.023553 3.751326 4.424685 3.608299 2.398592 6.333681 6.192141 5.526007 4.582284 5.755486 5.837835 4.128876 3.013651 4.125499 0.000000 5.166294 4.687560 2.157240 4.228283 3.422879 5.542878 2.698586 5.726087 3.722711 3.844677 6.705824 5.921294 2.162490 3.861944 3.394036 1.091190 3.844563 2.182284 5.912458 6.665047 4.612314 4.465057 7.658383 6.802377 6.787509 5.357536 6.067889 6.955095 3.803030 3.401486 4.940650 3.101372 0.000000 2.920599 6.691289 5.870950 5.042488 2.095160 6.402018 4.809041 7.363056 5.316059 5.326334 6.509009 7.069727 3.453634 5.479556 2.182650 3.848279 1.094774 3.304879 8.127068 7.951891 5.000705 6.387842 7.582780 5.972804 6.347455 7.250493 6.629377 8.094639 4.641178 6.014137 6.264964 6.711133 4.939090 0.000000 5.802292 6.872316 4.635053 5.735637 2.090691 7.151481 4.722401 7.746120 5.646251 5.748473 8.081596 7.344254 3.452798 5.505951 3.844555 2.182048 3.299166 1.095058 8.020810 8.688166 6.232440 6.612103 9.095955 7.845187 8.223018 6.886113 7.122126 8.435262 4.952196 5.219209 6.538702 5.607008 2.532452 4.177541 0.000000 0.4188706 0.2672715 0.2366743 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= 213 213 213 213 213 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 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 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= 10011 NPrTT= 50184 LenC2= 9263 LenP2D= 30284. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.02D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -777.467897211950 -777.513114830783 -0.045217618833 -777.726256077034 -0.213141246251 -777.673564054047 0.052692022987 -777.800530780458 -0.126966726411 -777.807183297567 -0.006652517108 -777.807398099057 -0.000214801491 -777.807633242411 -0.000235143354 -777.807643109160 -0.000009866750 -777.807643829953 -0.000000720793 -777.807643973487 -0.000000143534 -777.807643982237 -0.000000008750 -777.807643982670 -0.000000000433 -777.807643982738 -0.000000000068 -777.807643982762 -0.000000000024 -777.807643983 15 7.661646310453e+02 -4.527187696160e+03 1.623702343575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794425. IVT= 159875 IEndB= 159875 NGot= 402653184 MDV= 132897500 LenX= 132897500 LenY= 132850834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.99702642e+00 -8.95106964e-01 3.17692281e-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 8 8 7 7 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 -0.057084735 0.067131903 0.026966207 -0.005696467 -0.017129700 -0.011423600 -0.005997494 -0.018857799 -0.010673945 0.055652929 -0.041112844 0.001616780 -0.007412237 0.006578004 -0.003411771 0.003988176 -0.012191833 -0.006752207 0.007643145 0.001726762 0.003418111 0.006986740 -0.000155689 -0.004069555 0.008246171 0.004833226 0.000606248 0.000216257 0.006293324 0.013436455 -0.001411022 0.002611920 0.008349582 -0.005322529 0.008325144 -0.000332782 0.006060478 -0.003080808 0.003776816 -0.006812066 -0.004258556 0.000407898 -0.010410138 0.002294797 -0.004973544 -0.006023711 -0.008818393 -0.006760059 -0.005336200 0.006238402 -0.002551508 -0.004299916 -0.001894979 -0.003308799 0.004837245 0.002801200 -0.001593528 0.006513746 0.000843107 0.000858540 0.000505540 -0.001902793 -0.002580893 0.001594322 -0.000059762 -0.003118890 0.006570931 0.000671638 -0.003672621 -0.001453987 0.003633392 0.001099416 -0.001179344 -0.005812391 0.000751218 -0.002420626 -0.001886270 -0.004118411 0.000071070 0.002486781 0.003490785 0.007332167 -0.000845025 -0.001624816 -0.003593989 0.003057337 -0.000332229 0.000693224 -0.002491505 -0.001737296 0.000209501 -0.001669645 0.005654811 0.003987666 0.001986252 0.000286804 0.000915218 0.002695294 0.000939198 0.001701691 -0.002121058 0.000489111 0.000728246 0.000080565 0.000888474 0.067131903 0.012397370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.880204654924 -777.880405668219 -0.000201013295 -777.880402667944 0.000003000274 -777.880407156259 -0.000004488315 -777.880407721314 -0.000000565055 -777.880407791033 -0.000000069719 -777.880407797164 -0.000000006131 -777.880407797995 -0.000000000831 -777.880407798054 -0.000000000059 -777.880407798076 -0.000000000022 -777.880407798 10 7.652720606945e+02 -4.484009506451e+03 1.602611102743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794425. IVT= 159875 IEndB= 159875 NGot= 402653184 MDV= 132897500 LenX= 132897500 LenY= 132850834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809280 -18.777991 -14.006495 -14.001819 -9.997728 -9.996887 -9.971632 -9.964231 -9.960067 -9.949162 -9.945084 -9.938761 -9.917488 -9.906559 -9.896063 -9.895468 -9.884586 -0.998050 -0.947187 -0.873943 -0.843767 -0.781263 -0.750274 -0.733030 -0.707672 -0.683845 -0.654543 -0.632396 -0.631926 -0.575812 -0.574061 -0.552932 -0.527374 -0.519948 -0.471012 -0.461595 -0.443710 -0.440034 -0.422567 -0.417647 -0.412237 -0.408669 -0.398849 -0.383385 -0.375200 -0.369300 -0.366220 -0.359578 -0.358018 -0.343145 -0.341038 -0.330906 -0.324182 -0.318872 -0.313093 -0.307153 -0.295836 -0.289737 -0.288348 -0.258738 -0.256850 -0.244411 -0.232143 -0.228562 -0.222593 -0.209136 -0.068893 -0.054905 -0.053626 -0.045254 0.016373 0.037820 0.043745 0.049140 0.059086 0.071879 0.080101 0.091105 0.101221 0.105721 0.113200 0.113942 0.123411 0.125122 0.128744 0.137314 0.144257 0.148864 0.152098 0.158610 0.161016 0.164265 0.173331 0.175994 0.179528 0.185371 0.189424 0.194928 0.200809 0.207615 0.211122 0.220908 0.235051 0.245657 0.248509 0.258946 0.266114 0.273364 0.274100 0.279984 0.284795 0.294466 0.301035 0.309460 0.311660 0.319614 0.331233 0.336539 0.340622 0.344244 0.351754 0.357821 0.368778 0.381282 0.389616 0.398424 0.404798 0.406025 0.411665 0.417521 0.423271 0.436091 0.442792 0.452418 0.463347 0.465843 0.477389 0.490299 0.500802 0.503293 0.516440 0.528754 0.547249 0.564468 0.575748 0.578897 0.594140 0.605207 0.630279 0.641886 0.647241 0.676614 0.688255 0.701452 0.726778 0.742209 0.771422 0.794318 0.816783 0.838847 0.841534 0.860525 0.882243 0.901313 0.917344 0.927982 0.939145 0.947769 0.961714 0.979060 1.002452 1.014487 1.047906 1.055461 1.066560 1.083887 1.095559 1.103281 1.118714 1.119084 1.135241 1.137705 1.150061 1.154049 1.199690 1.226671 1.254708 1.264126 1.276004 1.280692 1.335232 1.388001 1.400352 1.475753 1.490402 1.766081 1.802608 8.273359 22.329936 22.482651 22.488761 22.528094 22.578690 22.583632 22.591846 22.633868 22.647956 22.657162 22.670334 22.688525 22.722733 31.505443 31.562098 41.529811 41.548130 29.116270 29.117504 22.046416 22.045362 15.958965 15.953399 15.955378 15.957660 15.959837 15.954395 15.954425 15.955101 15.953237 15.956893 15.955938 15.955884 15.957071 2.315650 2.498396 1.815452 2.171609 1.294800 1.306339 1.506978 1.520962 1.504627 1.534978 1.514779 1.435570 1.497259 1.586962 1.488033 1.579073 1.638277 1.459479 1.403687 1.143374 1.410572 1.422694 1.422629 1.225040 1.188910 1.227107 1.174775 1.489788 1.168408 1.331982 1.263482 1.370839 1.338350 1.202922 1.351177 1.277638 1.252430 1.412590 1.244555 1.600003 1.189288 1.745998 0.966264 1.311472 2.028945 1.952344 1.615981 1.623551 1.856277 1.699751 1.463951 1.456740 2.099015 1.745762 0.580204 0.512591 0.387020 1.832512 1.863806 1.391842 1.461973 1.825472 1.176868 1.293572 1.199881 1.126725 1.477481 1.240296 1.233770 1.474520 1.226705 1.380710 1.234933 1.240951 1.367216 1.261636 1.521199 1.192662 1.180288 1.224426 1.290797 1.297249 1.470970 1.688269 1.237024 1.244575 1.253484 1.260009 1.947688 1.533036 1.237298 1.406840 1.501272 1.468029 1.751673 1.775457 1.745024 1.769392 1.800683 1.467650 1.661442 1.404713 1.605525 1.483061 1.615064 2.247436 1.880899 2.421447 2.571894 2.078068 1.915679 2.023398 2.322094 1.904058 2.379603 1.625831 1.859625 1.832314 2.237781 1.509683 2.133479 2.060048 1.724014 2.006376 2.179245 1.631493 2.085900 2.665680 2.510616 2.838739 2.342303 2.036159 2.193751 2.236500 1.959642 2.158946 2.184098 2.229832 2.320239 2.455568 2.609490 2.637342 2.624918 2.834874 2.358698 2.656612 2.746743 3.082764 2.974357 2.810699 2.870500 3.116331 2.931328 2.901752 3.100557 2.743470 2.845436 2.668598 2.688570 2.677208 2.661311 2.806654 2.691224 2.667960 2.659760 2.755595 2.819344 2.756442 2.891797 2.984417 2.739521 2.919483 2.972634 3.002417 3.039819 3.240059 4.068912 3.608997 5.188641 5.340653 3.611221 57.408781 57.406919 57.410592 57.404462 57.401951 57.406233 57.403707 57.398582 57.377036 57.386217 57.390537 57.389999 57.385197 80.069864 80.068785 105.843727 105.842427 7.652720606945D+02 PT7233.100S 2018-04-23T03:44:59.000+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 Br O O N N 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 0.117641 -0.267582 -0.475167 -0.210574 0.008845 0.238878 0.093735 -0.398226 0.173131 -0.387576 -0.732022 -0.741290 0.521543 -0.704871 -0.410157 -0.286584 -0.331942 -0.361996 0.237901 0.231194 0.237266 0.211940 0.216121 0.238600 0.228474 0.237680 0.239345 0.219511 0.235561 0.234447 0.222967 0.370966 0.293647 0.255439 0.243159 0.00000 -9.99689 -9.97163 -9.96423 -9.96007 -9.94916 -9.94508 -9.93876 -9.91749 -9.90656 -9.89606 -9.89547 -9.88459 -0.99805 -0.94719 -0.87394 -0.84377 -0.78126 -0.75027 -0.73303 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-1.17105 -0.05617 -0.42326 -0.47571 0.25770 -0.48337 0.33004 1.19031 0.33665 -0.08422 -0.29716 0.38745 -0.15885 -0.86303 0.31143 0.27632 1.06832 -0.08636 1.54619 -1.09366 -0.10186 0.25519 -0.82685 -0.31890 -0.08701 -0.29981 -0.00443 -0.52836 0.47826 -1.15074 0.23388 0.25932 0.51037 2.53974 -1.32586 -0.44394 -0.01039 0.76684 -0.37140 0.78123 2.45001 0.30183 -0.23899 -0.03395 -0.09468 0.01813 0.03131 -0.10620 -0.02794 0.00350 -0.09370 0.01730 -0.01388 -0.04324 -0.07928 -0.05635 -0.00690 -0.12264 -0.02306 -0.00783 0.00152 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21445 0.79152 1.29534 1.34198 1.02619 0.48321 0.52245 0.27010 0.02665 0.02517 0.02027 1.13244 0.85923 0.95198 0.91217 0.95371 1.15437 1.29028 0.18131 0.38354 0.46805 1.13236 0.85940 0.94297 0.94285 1.17928 1.10745 1.14430 0.40843 0.34703 0.41473 1.15990 0.83010 0.88903 0.82229 0.94621 1.04666 0.88896 0.06110 0.16662 0.25698 1.15982 0.83028 0.89721 0.74237 1.00042 0.99326 0.91371 0.27376 0.18979 -0.00339 1.17448 0.81391 0.73951 0.50385 0.76795 0.86552 0.89484 0.01006 0.01947 0.03479 1.17446 0.81366 0.73373 0.65156 0.87790 0.82432 0.81108 0.02370 0.02898 -0.00930 1.17446 0.81404 0.74734 0.65456 0.75710 0.84277 0.97202 0.08667 0.10550 0.22002 1.17458 0.81379 0.79213 0.32139 0.85563 0.84075 0.79196 -0.05372 0.08700 0.22382 1.17429 0.81417 0.72434 0.62803 0.89657 0.89615 0.86866 0.09122 0.18245 0.12301 1.17425 0.81425 0.72638 0.70316 0.91736 0.91129 0.88014 0.20506 0.21098 0.16564 1.17425 0.81426 0.72694 0.69881 0.91318 0.92547 0.87108 0.20381 0.23647 0.15285 1.17439 0.81387 0.75671 0.41381 0.84297 0.85449 0.88369 0.02434 -0.13624 -0.15545 1.17423 0.81435 0.72265 0.69875 0.86819 0.91313 0.93026 0.13990 0.21440 0.21484 1.17453 0.81373 0.73868 0.80471 0.84907 0.89993 0.77504 0.15332 0.08000 0.04145 1.17438 0.81397 0.75573 0.55814 0.83863 0.89552 0.88401 0.06574 0.19398 0.13047 1.17442 0.81407 0.76877 0.49240 0.82812 0.89339 0.86541 0.16388 0.18187 0.14504 1.17441 0.81415 0.76591 0.50417 0.85846 0.82988 0.89772 0.19913 0.14905 0.15244 0.51515 0.25638 0.51491 0.25109 0.51011 0.26301 0.51172 0.26206 0.50948 0.28357 0.50819 0.24825 0.51051 0.25849 0.51003 0.26234 0.50831 0.25135 0.50943 0.28442 0.51096 0.25551 0.50813 0.25844 0.51028 0.27242 0.47978 0.15435 0.50691 0.19131 0.51323 0.22903 0.51571 0.23903 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 O O N N 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 -0.017339 -0.287084 -0.478801 -0.067852 0.002765 0.175612 0.069907 -0.374484 0.152673 -0.398883 -0.708504 -0.717117 0.527416 -0.690696 -0.330462 -0.310570 -0.327375 -0.345318 0.228468 0.233995 0.226882 0.226218 0.206952 0.243558 0.231000 0.227633 0.240338 0.206149 0.233525 0.233428 0.217306 0.365875 0.301782 0.257744 0.245258 0.00000 1.80263521e+00 -9.26872339e-01 1.37877388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5818 -2.3559 0.3504 5.1639 -110.5411 -117.7879 -114.7735 5.6359 -1.8627 2.2775 3.8264 -3.4204 -0.4060 5.6359 -1.8627 2.2775 107.6930 -33.1231 -41.9002 18.8582 -24.1828 -11.5471 1.3812 -12.5209 -3.1249 -5.9293 -3801.9757 -1595.9378 -1199.0821 102.0852 -36.7184 8.5147 18.4368 46.4595 -1.8171 -964.4858 -810.1832 -483.6531 49.8574 -54.2358 8.3115 0 -777.8804078 9.099E-9 5.684E-5 2.8448245,-2.5429576,-0.3018669,4.1901446,-1.3848548,1.6932989 C01 [X(C13H17Br1N2O2)] 1.8026352 -0.9268723 0.1378774 @ 0.000023717 0.000005468 -0.000043139 0.000014601 0.000062256 -0.000111487 0.000092694 0.000033983 0.000169879 0.000036602 -0.000088687 -0.000057905 0.000010699 0.000030106 0.000102096 -0.000015663 0.000053406 0.000083950 0.000017426 -0.000019984 -0.000259837 0.000072309 0.000006329 -0.000031319 -0.000169665 0.000017716 0.000213416 -0.000030845 -0.000012416 0.000154828 0.000040637 0.000003660 0.000006674 0.000018557 -0.000005860 -0.000027597 -0.000003151 -0.000028122 0.000017952 0.000019781 -0.000018323 -0.000057843 0.000017648 -0.000055841 -0.000023136 -0.000082789 0.000076679 -0.000031749 -0.000077467 0.000019011 -0.000090378 0.000103054 -0.000072916 -0.000039269 0.000021871 0.000015705 0.000026282 -0.000002880 0.000016404 0.000017182 -0.000009380 -0.000021289 -0.000008468 0.000005495 0.000009014 -0.000028312 -0.000011777 0.000010633 0.000012349 0.000005018 -0.000010367 -0.000010519 -0.000006933 0.000010057 -0.000019510 0.000005382 0.000001806 0.000001329 -0.000004668 -0.000010304 0.000000236 -0.000008835 0.000003301 -0.000004044 0.000008236 0.000000282 -0.000014073 -0.000005804 0.000005839 0.000018720 0.000002551 0.000021684 0.000022791 -0.000079330 -0.000029474 -0.000019522 0.000010498 -0.000024781 0.000019372 -0.000005211 -0.000008087 0.000007546 -0.000012379 0.000003109 0.000003502 296.0552999999998 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000294343 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.0552999999998 0 1 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24084.inp" -scrdir="/scratch/" chk=000294343-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294343 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 16 16 14 14 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 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| 0.000400 0.000085 0.082485 0.029088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.2459789682 215 495 215 66 66 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 0 296.0552999999998 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650431 0.000000 4.916758 2.851702 0.000000 3.510238 2.336812 3.423757 0.000000 4.182919 6.582196 4.983656 5.095428 0.000000 4.620841 2.439693 4.451202 1.517166 6.569171 0.000000 3.455150 2.454076 1.490402 2.556509 4.415517 3.787086 0.000000 5.306867 1.500719 4.115943 2.437908 7.385361 1.575805 3.724475 0.000000 3.571834 1.432226 2.399074 1.295184 5.198023 2.279167 1.524920 2.322512 0.000000 3.507107 2.929363 2.470710 3.679738 5.259512 4.698068 1.561324 4.344241 2.551569 0.000000 4.448982 3.462099 5.669936 2.480845 7.137409 1.545113 4.714813 2.586663 3.298357 5.333147 0.000000 5.790790 3.600547 5.146748 2.487370 6.997454 1.541854 4.787410 2.586998 3.399681 5.944939 2.549074 0.000000 3.009330 3.806014 2.419067 2.948400 2.881662 4.437866 1.535993 4.839824 2.528480 2.593682 5.229300 5.232538 0.000000 4.254465 4.370883 3.025273 5.012548 5.192933 6.160514 2.587030 5.828401 3.932415 1.541112 6.820306 7.318170 3.059241 0.000000 1.970223 4.603696 3.794311 3.306010 2.440779 4.774163 2.631853 5.457489 3.257240 3.271488 5.177671 5.637021 1.418383 3.702715 0.000000 4.282425 4.753546 2.633746 3.900204 2.441298 5.348788 2.540941 5.752484 3.561486 3.660926 6.322527 5.832618 1.419835 3.728254 2.401482 0.000000 2.869041 5.944695 4.854718 4.408758 1.361466 5.861550 3.912052 6.713605 4.553480 4.582801 6.209566 6.508189 2.461836 4.726758 1.415107 2.753617 0.000000 4.710230 6.051856 4.036980 4.851800 1.365420 6.319505 3.846944 6.942768 4.763291 4.852686 7.158691 6.669993 2.456573 4.739410 2.749796 1.408493 2.323035 0.000000 6.278329 2.112319 4.306894 3.134007 7.920263 2.247659 4.281893 1.103861 3.005391 5.023526 3.432132 2.623398 5.411599 6.417394 6.198028 6.115922 7.400883 7.329582 0.000000 5.606793 2.108590 4.941000 3.244369 8.185477 2.254096 4.426827 1.101844 3.096562 4.724841 2.631162 3.344230 5.602579 6.236298 6.088680 6.640316 7.390983 7.831916 1.812016 0.000000 2.743786 3.223455 3.426868 3.671042 5.371822 4.628426 2.193839 4.442580 2.775802 1.103390 4.941448 6.008390 2.923932 2.183415 3.119100 4.206504 4.450244 5.238988 5.301086 4.655398 0.000000 4.371349 2.530671 2.649571 3.980747 6.285102 4.696700 2.159026 3.979445 2.736367 1.106749 5.385028 5.963359 3.509381 2.189294 4.294075 4.486044 5.638312 5.774242 4.569875 4.234853 1.770623 0.000000 5.504660 4.085237 6.517336 3.453616 8.211007 2.193075 5.675192 2.905701 4.203640 6.245608 1.105885 2.791327 6.287213 7.763765 6.282265 7.344647 7.303607 8.203217 3.557371 2.688824 5.870050 6.161902 0.000000 4.238514 4.269201 6.097052 2.702852 6.742002 2.184121 5.058160 3.538164 3.769531 5.785391 1.103237 2.809047 5.251498 7.186326 4.969902 6.288762 5.802385 6.928069 4.325495 3.716982 5.331313 6.023967 1.794264 0.000000 3.916797 3.325887 5.612944 2.748402 7.150002 2.197477 4.500797 2.786134 3.236616 4.805612 1.104785 3.513625 5.106131 6.285929 4.964974 6.351603 6.095921 7.230757 3.811400 2.572853 4.252106 4.841395 1.796205 1.785891 0.000000 6.200911 3.580144 4.654615 2.730820 6.854044 2.194565 4.608357 2.815316 3.396806 5.895369 3.513747 1.104362 5.073056 7.163342 5.714665 5.446678 6.556358 6.328870 2.524163 3.763713 6.157139 5.887584 3.818742 3.807395 4.365157 0.000000 5.681931 4.405573 5.648873 2.738992 6.639853 2.181829 5.168880 3.541424 3.892898 6.400498 2.779693 1.103303 5.302222 7.710873 5.498147 5.838893 6.170901 6.464815 3.705538 4.254440 6.381765 6.587291 3.111161 2.586488 3.801460 1.785814 0.000000 6.664867 4.177033 6.033917 3.459063 8.096363 2.191231 5.720556 2.877452 4.270409 6.765738 2.819778 1.106018 6.284707 8.192785 6.677783 6.913108 7.574855 7.773530 2.727950 3.375182 6.795443 6.656116 2.608654 3.199985 3.825106 1.795879 1.792701 0.000000 3.849828 5.036408 3.555333 5.205487 4.421940 6.500687 2.928399 6.419047 4.317933 2.202000 7.067251 7.618471 2.824088 1.104431 3.157232 3.421928 3.958065 4.159353 7.070060 6.872472 2.514177 3.112950 8.081491 7.270806 6.546699 7.505356 7.861414 8.562786 0.000000 5.111991 4.587956 2.649372 5.344612 5.338794 6.489398 2.790861 6.071672 4.217499 2.193022 7.353033 7.495311 3.278898 1.104251 4.217601 3.560640 5.138625 4.625808 6.489029 6.591511 3.103348 2.590555 8.273090 7.748500 6.938832 7.178014 7.931053 8.378404 1.787403 0.000000 4.829359 4.944948 3.958188 5.843422 6.160606 6.869568 3.535597 6.395938 4.727155 2.183311 7.410065 8.122784 4.114977 1.104680 4.609846 4.826339 5.620698 5.787280 7.012927 6.645044 2.557566 2.483212 8.299616 7.842302 6.753350 8.022653 8.569963 8.931430 1.784570 1.789846 0.000000 5.424977 2.393120 0.992722 3.622446 5.946359 4.349529 2.012299 3.674720 2.486056 2.648806 5.602351 5.082163 3.271990 3.379502 4.573568 3.619416 5.732815 5.023554 3.751326 4.424685 3.608300 2.398591 6.333681 6.192141 5.526008 4.582285 5.755486 5.837835 4.128876 3.013652 4.125498 0.000000 5.166294 4.687559 2.157240 4.228283 3.422879 5.542877 2.698586 5.726086 3.722710 3.844676 6.705824 5.921293 2.162489 3.861944 3.394036 1.091190 3.844563 2.182285 5.912458 6.665046 4.612314 4.465057 7.658383 6.802376 6.787509 5.357535 6.067889 6.955095 3.803030 3.401486 4.940650 3.101371 0.000000 2.920600 6.691289 5.870950 5.042488 2.095160 6.402018 4.809041 7.363056 5.316058 5.326335 6.509008 7.069727 3.453634 5.479557 2.182650 3.848278 1.094775 3.304879 8.127068 7.951891 5.000705 6.387842 7.582780 5.972804 6.347455 7.250493 6.629376 8.094639 4.641178 6.014137 6.264965 6.711134 4.939090 0.000000 5.802292 6.872315 4.635053 5.735637 2.090691 7.151481 4.722401 7.746120 5.646251 5.748473 8.081596 7.344254 3.452798 5.505951 3.844555 2.182048 3.299166 1.095058 8.020810 8.688167 6.232440 6.612102 9.095955 7.845187 8.223018 6.886113 7.122126 8.435262 4.952196 5.219209 6.538702 5.607008 2.532452 4.177540 0.000000 C13H17BrN2O2 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 0 296.0552999999998 AuxInfo=1/0/N:14,11,12,10,16,18,17,8,13,15,9,6,7,1,5,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,15.2,16.2/rA:35BrOON2N2CCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2s6;s2s4s7;s7;s6;s6;s7;s10;s1s13;s13;s5s15;s5s16;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4188706 0.2672715 0.2366743 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= 10011 NPrTT= 50184 LenC2= 9263 LenP2D= 30284. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.02D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -777.554351260657 -777.578424082591 -0.024072821934 -777.794071725203 -0.215647642612 -777.778981907762 0.015089817441 -777.872084756834 -0.093102849072 -777.879892895341 -0.007808138507 -777.880202294977 -0.000309399636 -777.880429119905 -0.000226824929 -777.880443192930 -0.000014073024 -777.880444013834 -0.000000820905 -777.880444164905 -0.000000151071 -777.880444171286 -0.000000006381 -777.880444172003 -0.000000000717 -777.880444172060 -0.000000000056 -777.880444172078 -0.000000000019 -777.880444172 15 7.652718605002e+02 -4.484009105606e+03 1.602610821966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794781. IVT= 160231 IEndB= 160231 NGot= 402653184 MDV= 132897144 LenX= 132897144 LenY= 132850478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 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= 402652615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274645008. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 9.83D-15 1.00D-09 XBig12= 2.89D+02 6.07D+00. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.83D-15 1.00D-09 XBig12= 1.08D+02 2.25D+00. 105 vectors produced by pass 2 Test12= 9.83D-15 1.00D-09 XBig12= 4.66D-01 6.85D-02. 105 vectors produced by pass 3 Test12= 9.83D-15 1.00D-09 XBig12= 3.70D-04 3.37D-03. 69 vectors produced by pass 4 Test12= 9.83D-15 1.00D-09 XBig12= 6.23D-08 3.81D-05. 4 vectors produced by pass 5 Test12= 9.83D-15 1.00D-09 XBig12= 5.72D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 1.00D-09 XBig12= 1.39D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.329 -6.905 173.028 -22.302 9.869 158.362 281.060 -2.853 341.645 -69.313 27.547 292.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2789.500S 2018-04-23T03:56:45.000+02:00 -18.80928 -18.77798 -14.00651 -14.00181 -9.99773 -9.99687 -9.97163 -9.96424 -9.96006 -9.94918 -9.94510 -9.93876 -9.91750 -9.90656 -9.89606 -9.89547 -9.88459 -0.99805 -0.94718 -0.87395 -0.84376 -0.78128 -0.75028 -0.73304 -0.70767 -0.68386 -0.65454 -0.63240 -0.63192 -0.57582 -0.57407 -0.55293 -0.52737 -0.51995 -0.47102 -0.46160 -0.44371 -0.44004 -0.42257 -0.41765 -0.41224 -0.40867 -0.39885 -0.38339 -0.37520 -0.36930 -0.36622 -0.35958 -0.35802 -0.34314 -0.34104 -0.33091 -0.32418 -0.31887 -0.31309 -0.30715 -0.29584 -0.28975 -0.28836 -0.25877 -0.25686 -0.24441 -0.23214 -0.22857 -0.22260 -0.20914 -0.06890 -0.05491 -0.05364 -0.04524 0.01638 0.03783 0.04387 0.04915 0.05908 0.07188 0.08011 0.09111 0.10123 0.10573 0.11320 0.11395 0.12343 0.12512 0.12873 0.13732 0.14426 0.14886 0.15210 0.15861 0.16102 0.16426 0.17333 0.17601 0.17955 0.18538 0.18943 0.19493 0.20080 0.20762 0.21112 0.22090 0.23504 0.24565 0.24851 0.25894 0.26611 0.27338 0.27410 0.27999 0.28480 0.29448 0.30103 0.30947 0.31167 0.31960 0.33125 0.33654 0.34063 0.34426 0.35177 0.35782 0.36878 0.38129 0.38963 0.39843 0.40481 0.40601 0.41165 0.41753 0.42326 0.43611 0.44282 0.45241 0.46328 0.46583 0.47736 0.49024 0.50076 0.50329 0.51645 0.52873 0.54722 0.56443 0.57573 0.57889 0.59415 0.60521 0.63027 0.64194 0.64724 0.67662 0.68826 0.70145 0.72678 0.74219 0.77148 0.79433 0.81680 0.83886 0.84153 0.86053 0.88225 0.90130 0.91734 0.92799 0.93914 0.94776 0.96172 0.97906 1.00244 1.01448 1.04791 1.05548 1.06655 1.08390 1.09556 1.10328 1.11870 1.11908 1.13524 1.13770 1.15006 1.15406 1.19969 1.22666 1.25472 1.26413 1.27601 1.28069 1.33522 1.38800 1.40034 1.47578 1.49040 1.76609 1.80259 8.27328 22.32993 22.48266 22.48876 22.52809 22.57869 22.58363 22.59184 22.63387 22.64796 22.65716 22.67033 22.68852 22.72272 31.50543 31.56211 41.52982 41.54814 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 O O N N 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 -0.017532 -0.287132 -0.478810 -0.067923 0.002743 0.175613 0.069985 -0.374558 0.152755 -0.398942 -0.708512 -0.717032 0.527103 -0.690673 -0.330219 -0.310366 -0.327288 -0.345326 0.228499 0.234013 0.226877 0.226248 0.206962 0.243578 0.231006 0.227604 0.240326 0.206145 0.233516 0.233423 0.217308 0.365875 0.301721 0.257737 0.245276 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 Br O O N N C C C C C C C C C C C C C -0.017532 -0.287132 -0.112936 -0.067923 0.002743 0.175613 0.069985 0.087955 0.152755 0.054183 -0.026965 -0.042957 0.527103 -0.006426 -0.330219 -0.008645 -0.069551 -0.100051 0.00000 1.82704462e+00 6.04079022e-01 -6.51160809e-01 1.80329073e+02 -6.90513512e+00 1.73028437e+02 -2.23023776e+01 9.86912473e+00 1.58362036e+02 -11.2467 -8.1364 -0.0009 -0.0005 -0.0004 6.3157 23.8854 31.3409 53.3882 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 22.8308 31.3263 53.3128 62.7034 84.0982 98.6157 122.3219 139.5654 173.9479 204.5831 206.5855 223.1727 247.1683 252.7569 269.1949 275.9136 291.2524 317.2287 332.9328 349.2978 357.4423 390.3264 428.6835 434.0509 452.9448 502.0578 532.1247 583.6219 598.4259 651.2415 675.1688 700.7818 742.7407 776.0840 783.9766 805.6394 849.4405 853.3404 866.3166 916.5291 917.7868 920.3062 925.0324 947.3970 956.0070 969.8687 984.2555 989.5360 1012.7503 1060.6416 1070.7977 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