Gaussian 09 GINC-KIMIK2027 CBGUSER 000252130 EM64L-G09RevD.01 8-Feb-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 348.0933999999998 0 1 AuxInfo=1/0/N:14,11,10,19,20,16,17,9,21,12,15,18,13,22,1,7,8,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1/rA:39BrO1NN2N2N2NNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s3;s9;s10;s3;s3s4;s11;s6s13;s12;s12;s5s7s15;s16;s17;s1s19s20;s4s5s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s17;s19;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27089.inp" -scrdir="/scratch/" chk=000252130.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252130 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 79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 17 19 19 20 20 21 6 9 12 13 13 22 18 22 15 18 36 37 22 38 39 10 23 24 11 25 26 14 27 28 16 17 15 29 30 31 18 19 32 20 33 21 34 21 35 1.9107 1.1968 1.4999 1.4506 1.388 1.3779 1.3843 1.3756 1.3848 1.4032 1.3722 1.0103 1.0117 1.377 1.0085 1.0088 1.5354 1.116 1.1123 1.5339 1.1098 1.1073 1.5267 1.108 1.1082 1.4064 1.4071 1.4451 1.0962 1.096 1.0963 1.4497 1.3966 1.0899 1.3956 1.0898 1.3966 1.0915 1.398 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 12 13 18 2 18 18 36 22 22 38 3 3 3 10 10 23 9 9 9 11 11 25 10 10 10 14 14 27 3 3 16 3 3 4 11 11 11 29 29 30 6 6 13 12 12 19 12 12 20 5 5 7 16 16 21 17 17 21 1 1 19 4 4 5 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 13 22 22 15 36 37 37 38 39 39 10 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 16 17 17 4 15 15 29 30 31 30 31 31 13 18 18 19 32 32 20 33 33 7 15 15 21 34 34 21 35 35 19 20 20 5 8 8 114.9986 120.3574 122.0195 117.6214 116.0869 121.7614 120.0277 120.4099 117.5181 119.8497 119.8079 118.2814 111.8197 108.813 107.7692 110.3819 110.9582 106.9296 110.8559 109.4886 110.4343 110.0258 110.0904 105.8244 111.47 110.0704 109.8866 109.6017 109.6448 106.0198 120.1062 119.0062 120.8189 115.4943 123.6259 120.8355 111.6533 111.1791 111.6647 107.4127 107.3275 107.3681 129.7721 113.841 115.9639 119.4761 120.5167 120.001 119.4117 120.4063 120.1515 115.6041 122.3765 122.0103 119.3153 119.8322 120.8525 119.3832 119.8473 120.7671 119.2205 119.1886 121.5908 125.5439 117.1828 117.2653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 12 13 13 13 9 9 13 13 9 9 12 12 22 22 13 13 22 22 18 18 2 2 36 36 37 37 38 38 39 39 3 3 3 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 17 17 3 3 16 16 3 3 4 4 6 6 13 13 12 12 32 32 12 12 33 33 16 16 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 22 22 18 18 22 22 15 15 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 23 24 10 23 24 16 17 16 17 4 15 4 15 3 15 5 8 7 15 4 8 13 18 5 15 5 15 4 5 4 5 11 25 26 11 25 26 11 25 26 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 20 33 20 33 6 18 6 18 5 7 5 7 21 34 21 34 21 35 21 35 1 20 1 20 1 19 1 19 74.3523 -163.4579 -47.8493 -87.6495 34.5403 150.1489 -114.3705 62.6415 47.3012 -135.6868 6.9584 -170.6344 -153.7554 28.6519 178.9391 -3.3953 -7.4272 173.638 -176.5471 2.3758 7.8979 -173.1681 -0.4062 -172.534 -8.19 172.8828 -171.5304 9.5424 7.2549 -171.7701 170.6558 -8.3692 -175.765 62.6642 -53.4742 62.9483 -58.6224 -174.7608 -55.4086 -176.9793 66.8823 179.9361 58.0992 -58.299 -58.8092 179.354 62.9557 57.4451 -64.3917 179.21 59.7948 179.7364 -60.3711 -178.0975 -58.1559 61.7367 -62.11 57.8316 177.7241 177.115 -3.7845 0.158 179.2584 -176.9356 5.071 0.0545 -177.9389 17.7856 -170.2241 -159.6837 12.3066 161.3748 -19.7708 -11.9012 166.9533 -0.57 179.4755 -179.6751 0.3703 0.1493 -179.2919 178.1479 -1.2933 -179.2638 0.7909 0.6903 -179.255 179.4762 -0.5785 -1.0879 178.8574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 13695 NPrTT= 69504 LenC2= 12226 LenP2D= 38688. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 6.64D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00318 0.00410 0.00414 0.00691 0.01185 0.01434 0.01645 0.01705 0.01738 0.01761 0.01814 0.01878 0.01934 0.01993 0.02014 0.02045 0.02060 0.02081 0.02092 0.02116 0.02127 0.02129 0.02134 0.02136 0.02151 0.03263 0.03537 0.03628 0.04599 0.04835 0.04851 0.04924 0.05284 0.05497 0.05566 0.08129 0.08326 0.09443 0.12041 0.12198 0.12868 0.15061 0.15819 0.15993 0.15997 0.15999 0.16000 0.16000 0.16003 0.16008 0.16013 0.16068 0.17966 0.21907 0.21958 0.21970 0.22244 0.22891 0.23374 0.24087 0.24361 0.24603 0.24711 0.24882 0.24920 0.24984 0.25000 0.25300 0.26533 0.27452 0.28999 0.29318 0.30059 0.32052 0.32433 0.32500 0.32746 0.32795 0.32823 0.32897 0.34050 0.34101 0.34131 0.34603 0.34633 0.34823 0.34832 0.35753 0.37408 0.38013 0.40587 0.41558 0.41695 0.44805 0.45321 0.45606 0.45879 0.45937 0.46152 0.46217 0.46555 0.46632 0.47248 0.48424 0.49378 0.50064 0.50991 0.52011 0.55757 0.67211 RFO step: Lambda=-8.38699255D-07. 1 2 3 0.00229845 0.00000223 0.00000000 0.00000233 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.71229 2.46629 2.82474 2.72694 2.61883 2.58948 2.58860 2.57222 2.59737 2.65048 2.57638 1.92298 1.93228 2.59218 1.92102 1.92149 2.91859 2.08170 2.08916 2.92040 2.09033 2.09397 2.91765 2.09679 2.09622 2.67758 2.67618 2.75213 2.09030 2.08888 2.09015 2.76186 2.66700 2.06852 2.66117 2.06728 2.66191 2.06668 2.66758 2.06644 2.03824 2.07318 2.13229 2.04601 2.01049 2.06890 2.08221 2.04764 2.14131 2.08245 2.07673 2.12395 1.98028 1.87765 1.87568 1.91632 1.91677 1.89482 1.94882 1.89434 1.91378 1.91918 1.91053 1.87569 1.96347 1.91028 1.90928 1.90907 1.91193 1.85676 2.09083 2.10364 2.08467 2.03190 2.14760 2.10328 1.93751 1.94519 1.93619 1.88234 1.87821 1.88173 2.28060 1.97226 2.01694 2.10294 2.09392 2.08633 2.10330 2.09343 2.08509 2.06520 2.14503 2.07254 2.07857 2.09863 2.10582 2.07999 2.09889 2.10405 2.08434 2.08229 2.11656 2.22640 2.03126 2.02512 1.26704 -2.89284 -0.85545 -1.58314 0.54016 2.57756 -2.09674 0.94777 0.74280 -2.49588 0.24973 -2.86144 -2.58401 0.58800 3.05560 -0.11559 -0.05500 3.11851 3.08215 -0.02784 0.12688 -3.04653 -0.04129 -2.99696 -0.05579 3.05554 -3.03595 0.07538 -0.00664 -3.12008 3.12382 0.01038 -3.09085 1.07401 -0.97023 1.09077 -1.02756 -3.07179 -0.99149 -3.10982 1.12913 3.13997 1.01386 -1.01417 -1.03935 3.11773 1.08969 1.01747 -1.10864 -3.13668 1.04155 3.14024 -1.04593 -3.11484 -1.01615 1.08086 -1.08599 1.01269 3.10971 3.07421 -0.06646 0.02865 -3.11203 -3.05821 0.13998 -0.01336 -3.09835 0.35297 -2.97838 -2.75700 0.19484 2.86406 -0.24580 -0.12148 3.05185 -0.02713 3.13402 3.11355 -0.00849 -0.00305 -3.12083 3.08221 -0.03557 -3.13052 0.01048 -0.00857 3.13243 -3.13765 0.00454 -0.01994 3.12225 -0.00006 -0.00002 0.00007 -0.00018 0.00006 -0.00011 0.00003 -0.00002 -0.00010 0.00044 0.00007 0.00000 0.00002 0.00008 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00017 0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00006 0.00012 -0.00018 0.00001 -0.00003 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00007 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00019 -0.00017 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 -0.00008 0.00000 0.00002 0.00004 -0.00002 0.00027 0.00006 0.00001 0.00001 0.00007 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00014 0.00012 -0.00002 0.00001 0.00001 -0.00022 -0.00007 -0.00011 0.00002 -0.00004 -0.00002 0.00000 -0.00003 0.00007 -0.00010 0.00004 -0.00009 0.00012 -0.00003 0.00004 -0.00004 -0.00001 -0.00003 0.00006 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00008 0.00014 -0.00010 -0.00004 0.00000 -0.00004 -0.00002 0.00002 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0.00096 0.00101 0.00122 0.00117 -0.00041 0.00122 0.00065 0.00003 -0.00021 -0.00184 -0.00052 -0.00054 -0.00036 0.00023 -0.00115 -0.00056 -0.00049 0.00095 -0.00208 -0.00065 0.00089 0.00080 0.00082 0.00073 0.00064 0.00066 0.00100 0.00091 0.00093 0.00018 0.00020 0.00020 0.00022 0.00024 0.00024 0.00019 0.00021 0.00020 0.00007 0.00009 0.00008 0.00003 0.00006 0.00004 0.00000 0.00003 0.00001 0.00020 0.00030 -0.00025 -0.00016 -0.00020 -0.00036 0.00025 0.00009 -0.00134 -0.00135 -0.00130 -0.00130 0.00069 0.00007 0.00068 0.00006 0.00014 0.00018 0.00004 0.00009 -0.00013 0.00012 0.00005 0.00031 -0.00032 -0.00002 -0.00037 -0.00007 0.00031 0.00002 0.00006 -0.00024 -0.00036 -0.00040 0.00013 -0.00045 0.00018 -0.00019 0.00005 0.00004 -0.00021 0.00106 0.00011 0.00006 0.00005 0.00015 0.00000 0.00004 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00006 -0.00004 0.00002 0.00004 0.00006 -0.00005 -0.00027 0.00006 0.00005 0.00006 0.00008 -0.00014 0.00006 -0.00004 0.00004 0.00002 0.00003 -0.00005 0.00003 0.00013 0.00008 -0.00045 0.00009 -0.00009 0.00044 -0.00004 -0.00013 0.00015 0.00000 0.00008 -0.00011 0.00028 -0.00001 -0.00010 0.00012 -0.00021 -0.00008 0.00007 -0.00001 -0.00003 0.00004 -0.00014 0.00007 0.00000 -0.00003 0.00007 -0.00002 -0.00004 0.00002 0.00004 0.00014 -0.00014 0.00028 -0.00026 -0.00003 0.00002 -0.00007 -0.00007 0.00005 0.00002 0.00006 -0.00001 -0.00017 0.00014 0.00014 -0.00001 -0.00013 0.00007 0.00031 -0.00037 0.00006 -0.00004 0.00000 -0.00006 0.00001 0.00005 0.00000 -0.00008 0.00008 -0.00001 0.00001 0.00000 0.00005 -0.00008 -0.00002 -0.00188 -0.00156 -0.00172 -0.00096 -0.00064 -0.00080 -0.00200 -0.00161 -0.00285 -0.00246 -0.00049 -0.00038 0.00038 0.00049 0.00125 0.00114 -0.00076 0.00113 0.00049 -0.00003 0.00018 -0.00170 0.00011 0.00037 -0.00092 -0.00043 -0.00080 -0.00031 0.00000 0.00166 -0.00293 -0.00127 0.00108 0.00099 0.00093 0.00082 0.00073 0.00067 0.00098 0.00089 0.00083 0.00009 0.00014 0.00009 0.00016 0.00021 0.00016 0.00018 0.00023 0.00018 0.00005 0.00007 0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00011 0.00022 -0.00029 -0.00018 -0.00007 -0.00023 0.00033 0.00016 -0.00081 -0.00110 -0.00070 -0.00100 0.00019 -0.00033 0.00042 -0.00010 0.00013 0.00022 0.00002 0.00011 -0.00020 0.00013 -0.00001 0.00032 -0.00030 -0.00001 -0.00039 -0.00010 0.00033 0.00004 0.00000 -0.00029 3.71194 2.46589 2.82487 2.72649 2.61901 2.58930 2.58865 2.57226 2.59716 2.65153 2.57650 1.92304 1.93233 2.59233 1.92102 1.92153 2.91856 2.08169 2.08920 2.92039 2.09031 2.09402 2.91761 2.09681 2.09626 2.67764 2.67613 2.75186 2.09037 2.08893 2.09021 2.76194 2.66686 2.06858 2.66113 2.06731 2.66193 2.06672 2.66754 2.06647 2.03837 2.07327 2.13184 2.04610 2.01040 2.06933 2.08217 2.04751 2.14146 2.08245 2.07681 2.12384 1.98056 1.87764 1.87557 1.91644 1.91656 1.89474 1.94889 1.89433 1.91375 1.91922 1.91039 1.87576 1.96346 1.91025 1.90935 1.90904 1.91189 1.85678 2.09087 2.10378 2.08453 2.03219 2.14734 2.10326 1.93753 1.94511 1.93612 1.88238 1.87823 1.88179 2.28059 1.97209 2.01709 2.10308 2.09390 2.08620 2.10337 2.09373 2.08472 2.06525 2.14499 2.07254 2.07851 2.09864 2.10587 2.07999 2.09881 2.10413 2.08432 2.08230 2.11656 2.22645 2.03118 2.02510 1.26516 -2.89441 -0.85717 -1.58410 0.53952 2.57676 -2.09873 0.94616 0.73995 -2.49834 0.24925 -2.86182 -2.58363 0.58849 3.05685 -0.11445 -0.05576 3.11964 3.08263 -0.02787 0.12707 -3.04823 -0.04119 -2.99659 -0.05671 3.05511 -3.03675 0.07508 -0.00664 -3.11842 3.12089 0.00912 -3.08977 1.07500 -0.96930 1.09160 -1.02682 -3.07112 -0.99050 -3.10892 1.12997 3.14006 1.01401 -1.01408 -1.03920 3.11793 1.08985 1.01764 -1.10841 -3.13650 1.04160 3.14031 -1.04588 -3.11485 -1.01614 1.08086 -1.08601 1.01270 3.10970 3.07432 -0.06624 0.02836 -3.11221 -3.05827 0.13975 -0.01303 -3.09819 0.35216 -2.97948 -2.75770 0.19384 2.86425 -0.24614 -0.12106 3.05174 -0.02700 3.13424 3.11357 -0.00837 -0.00325 -3.12070 3.08220 -0.03525 -3.13082 0.01047 -0.00896 3.13233 -3.13732 0.00458 -0.01995 3.12195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000050 0.008049 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.663990e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 17 19 19 20 20 21 6 9 12 13 13 22 18 22 15 18 36 37 22 38 39 10 23 24 11 25 26 14 27 28 16 17 15 29 30 31 18 19 32 20 33 21 34 21 35 1.9645 1.3051 1.4948 1.443 1.3858 1.3703 1.3698 1.3612 1.3745 1.4026 1.3634 1.0176 1.0225 1.3717 1.0166 1.0168 1.5444 1.1016 1.1055 1.5454 1.1062 1.1081 1.544 1.1096 1.1093 1.4169 1.4162 1.4564 1.1061 1.1054 1.1061 1.4615 1.4113 1.0946 1.4082 1.094 1.4086 1.0936 1.4116 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 12 13 18 2 18 18 36 22 22 38 3 3 3 10 10 23 9 9 9 11 11 25 10 10 10 14 14 27 3 3 16 3 3 4 11 11 11 29 29 30 6 6 13 12 12 19 12 12 20 5 5 7 16 16 21 17 17 21 1 1 19 4 4 5 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 13 22 22 15 36 37 37 38 39 39 10 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 16 17 17 4 15 15 29 30 31 30 31 31 13 18 18 19 32 32 20 33 33 7 15 15 21 34 34 21 35 35 19 20 20 5 8 8 116.7826 118.7847 122.1712 117.2279 115.1927 118.5392 119.3021 117.3213 122.6882 119.3156 118.9878 121.6935 113.4616 107.5813 107.4684 109.7968 109.8229 108.5653 111.6591 108.5375 109.6516 109.9611 109.4652 107.4694 112.4983 109.4511 109.3937 109.3814 109.5454 106.3844 119.7957 120.5294 119.4431 116.4194 123.0482 120.5093 111.0113 111.4509 110.9354 107.8499 107.6136 107.815 130.6687 113.0023 115.5623 120.4896 119.9725 119.5379 120.51 119.9445 119.4669 118.327 122.9012 118.7477 119.0932 120.2429 120.6543 119.1747 120.2577 120.5534 119.4238 119.3064 121.2698 127.5636 116.3828 116.0306 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 13 13 13 9 9 13 13 9 9 12 12 22 22 13 13 22 22 18 18 2 2 36 36 37 37 38 38 39 39 3 3 3 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 17 17 3 3 16 16 3 3 4 4 6 6 13 13 12 12 32 32 12 12 33 33 16 16 34 34 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 22 22 18 18 22 22 15 15 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 23 24 10 23 24 16 17 16 17 4 15 4 15 3 15 5 8 7 15 4 8 13 18 5 15 5 15 4 5 4 5 11 25 26 11 25 26 11 25 26 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 20 33 20 33 6 18 6 18 5 7 5 7 21 34 21 34 21 35 21 35 1 20 1 20 1 19 1 72.596 -165.7476 -49.0137 -90.7072 30.9492 147.6831 -120.1343 54.3032 42.5593 -143.0031 14.3085 -163.9485 -148.0531 33.6899 175.0731 -6.6227 -3.1511 178.6775 176.5941 -1.5952 7.2699 -174.5533 -2.3659 -171.7132 -3.1965 175.0695 -173.9469 4.3191 -0.3805 -178.7674 178.9818 0.5949 -177.0927 61.536 -55.59 62.4967 -58.8746 -176.0007 -56.808 -178.1793 64.6946 179.907 58.0901 -58.1078 -59.5506 178.6326 62.4346 58.2965 -63.5203 -179.7183 59.6764 179.9223 -59.9276 -178.4671 -58.2213 61.9289 -62.2227 58.0231 178.1733 176.1395 -3.8078 1.6412 -178.3061 -175.2223 8.0204 -0.7653 -177.5225 20.2239 -170.6484 -157.9643 11.1634 164.0985 -14.0835 -6.9601 174.8579 -1.5544 179.5661 178.3932 -0.4863 -0.1748 -178.8105 176.5978 -2.0379 -179.3655 0.6002 -0.4908 179.4749 -179.7743 0.2599 -1.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.0933999999998 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0.18237 0.48662 0.17075 0.49360 0.17985 0.49300 0.17623 -2.5486 -4.0697 2.1673 5.2683 -130.1411 -131.6610 -136.1326 -4.0673 -9.0039 6.5679 2.5038 0.9839 -3.4877 -4.0673 -9.0039 6.5679 -268.1248 -117.4501 45.0030 -126.5444 -44.9865 40.1791 -37.1680 -33.8274 55.4425 12.1154 -6139.6461 -4492.6314 -852.8406 -650.3634 168.5379 -637.7469 415.4050 322.5631 378.1980 -1574.6429 -1141.8504 -930.5710 86.2903 42.0040 -162.7052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.0933999999998 AuxInfo=1/0/N:14,11,10,19,20,16,17,9,21,12,15,18,13,22,1,7,8,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1/rA:39BrO1NN2N2N2NNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s3;s9;s10;s3;s3s4;s11;s6s13;s12;s12;s5s7s15;s16;s17;s1s19s20;s4s5s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s17;s19;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.764697 0.000000 6.220156 2.940111 0.000000 8.270792 4.292687 2.342669 0.000000 9.249530 4.761636 4.218103 2.461960 0.000000 6.536295 1.305105 3.151942 3.775534 3.656190 0.000000 8.576022 3.988162 4.909987 4.159988 2.339367 2.684363 0.000000 10.418070 6.276237 4.671666 2.329807 2.329289 5.456293 4.664028 0.000000 6.970512 4.268257 1.494789 2.734856 5.080093 4.574693 6.190653 4.847039 0.000000 7.114240 5.444414 2.541261 3.290129 5.627751 5.635248 6.953426 5.069702 1.544449 0.000000 8.166263 6.763318 3.901402 4.438700 6.853548 7.037625 8.358363 5.883509 2.556459 1.545411 0.000000 4.779821 2.653276 1.443035 3.630540 5.133611 3.193809 5.305438 5.919362 2.502136 3.192515 4.562833 0.000000 7.087003 2.975844 1.385826 1.370296 2.838355 2.598178 3.717745 3.575118 2.479891 3.352104 4.715323 2.476378 0.000000 8.687324 7.992944 5.108669 5.451563 7.720028 8.192228 9.312294 6.596518 3.938773 2.568686 1.543952 5.606263 5.831829 0.000000 7.067848 2.328001 2.498561 2.454587 2.479914 1.402572 2.431347 4.109613 3.832664 4.740440 6.148863 3.032138 1.456363 7.234085 0.000000 4.246395 3.177769 2.474270 4.101517 5.155069 3.396992 5.099898 6.176427 3.591143 3.837107 5.304254 1.416915 3.014351 6.057894 3.234411 0.000000 4.245057 3.016255 2.482762 4.819103 6.408621 3.984596 6.416517 7.146403 3.067885 3.850068 4.924411 1.416174 3.682601 6.025493 4.167009 2.446613 0.000000 8.247941 3.594789 3.767128 2.796629 1.361160 2.388573 1.363363 3.548411 4.939880 5.677293 7.043046 4.407242 2.468576 8.013268 1.461513 4.378628 5.610096 0.000000 2.926119 3.876649 3.769485 5.512447 6.421634 4.279819 6.044748 7.555824 4.766226 4.900345 6.251428 2.455342 4.398912 6.865590 4.437850 1.411318 2.829393 5.540067 0.000000 2.926863 3.755772 3.771731 6.064985 7.471900 4.771036 7.202632 8.368275 4.375422 4.898206 5.916826 2.452270 4.882831 6.820947 5.164868 2.827735 1.408230 6.565834 2.457882 0.000000 1.964461 4.117062 4.256013 6.338126 7.462338 4.882173 7.025699 8.531462 5.065440 5.334483 6.503179 2.815365 5.154753 7.198240 5.260602 2.430908 2.431848 6.520818 1.408624 1.411624 0.000000 9.209847 4.940952 3.587104 1.369830 1.374468 4.099257 3.562505 1.371720 4.103434 4.553856 5.642784 4.750540 2.339185 6.515320 2.740370 4.989239 6.004114 2.309685 6.364024 7.189852 7.327804 0.000000 8.008548 4.649707 2.107759 2.404072 4.785741 4.802314 6.149725 4.242767 1.101586 2.179738 2.819941 3.394703 2.571856 4.250303 3.935959 4.472205 3.989492 4.848745 5.731775 5.355256 6.081270 3.680040 0.000000 6.707733 4.386225 2.109200 3.757620 6.025781 4.977511 6.922597 5.880995 1.105537 2.183019 2.776305 2.669189 3.312399 4.220672 4.505657 3.942701 2.675805 5.747469 4.905415 3.945709 4.888902 5.115378 1.791980 0.000000 7.630207 5.674339 2.795652 2.767761 4.962863 5.609781 6.502082 4.242012 2.166840 1.106157 2.186103 3.605599 3.153620 2.816366 4.516799 3.980014 4.555868 5.206711 5.151067 5.599060 5.838427 3.853669 2.489929 3.085372 0.000000 6.198873 5.429405 2.768252 3.972508 6.123555 5.718990 7.184625 5.856094 2.182713 1.108080 2.181152 2.885448 3.745176 2.799508 4.976314 3.294861 3.444810 6.004047 4.135453 4.242224 4.528800 5.208296 3.092925 2.548741 1.785310 0.000000 7.918162 6.824377 4.165851 5.132137 7.578215 7.293589 8.905155 6.766184 2.782493 2.182080 1.109572 4.639811 5.194890 2.179898 6.580082 5.529459 4.671630 7.624149 6.336109 5.584677 6.343244 6.416858 3.160056 2.542064 3.099392 2.535494 0.000000 9.080210 7.032814 4.194419 4.281726 6.688125 7.220703 8.376551 5.442526 2.781618 2.181114 1.109273 5.124670 4.798303 2.181794 6.252153 5.965597 5.547351 7.026041 7.041130 6.676196 7.335817 5.389070 2.591442 3.090423 2.533643 3.095914 1.776518 0.000000 9.145024 8.203762 5.288955 5.203260 7.300124 8.228863 9.033985 6.026498 4.265585 2.833150 2.198186 5.896900 5.772161 1.106141 7.143181 6.192766 6.540469 7.740198 7.085135 7.377391 7.615197 6.095456 4.461588 4.789251 2.630057 3.159951 3.106945 2.548869 0.000000 9.548247 8.913979 6.040178 6.339777 8.640555 9.159344 10.305274 7.350046 4.754164 3.533312 2.203167 6.570095 6.781574 1.105390 8.209688 7.104198 6.867338 8.985646 7.881069 7.650858 8.116901 7.383442 4.944746 4.900850 3.830347 3.816315 2.526970 2.528106 1.787462 0.000000 7.987403 8.023821 5.265390 5.925708 8.127384 8.292548 9.528619 7.249687 4.264597 2.833923 2.197164 5.478381 6.106901 1.106060 7.432917 5.772692 5.811456 8.289490 6.382728 6.400885 6.660021 7.024737 4.813764 4.451108 3.182288 2.611708 2.543446 3.107409 1.785313 1.786999 0.000000 5.096744 3.600184 2.698981 3.661130 4.431138 3.409117 4.522632 5.488336 3.837954 3.914969 5.442229 2.180714 2.775911 6.080835 2.927743 1.094614 3.439906 3.783617 2.170994 3.922192 3.422498 4.342187 4.572360 4.448130 3.745844 3.503165 5.871902 6.022143 6.017487 7.169109 5.867961 0.000000 5.093068 3.289483 2.715617 4.978227 6.719214 4.350521 6.847937 7.286134 2.952717 3.983311 4.821241 2.179201 3.946673 6.082381 4.535419 3.439050 1.093955 5.986383 3.922367 2.166909 3.422075 6.212602 3.715434 2.252713 4.808200 3.801283 4.412104 5.312312 6.692583 6.807964 5.997524 4.346371 0.000000 3.030826 4.652989 4.649386 6.120768 6.755524 4.857684 6.253230 7.983344 5.669513 5.642049 7.004628 3.446541 5.089139 7.453691 4.992352 2.177765 3.923019 5.893199 1.093641 3.448982 2.179719 6.822134 6.609803 5.905632 5.747851 4.836040 7.174715 7.816859 7.570087 8.492047 6.903711 2.501816 5.015978 0.000000 3.029035 4.459144 4.654629 6.986637 8.449957 5.596787 8.129214 9.309755 5.089477 5.652539 6.486795 3.443540 5.816939 7.400649 6.098858 3.921185 2.175035 7.523614 3.447659 1.093511 2.181243 8.145692 6.031416 4.463413 6.459045 5.012973 5.986570 7.242867 8.067594 8.131738 6.954974 5.015679 2.497619 4.351394 0.000000 9.513884 4.988293 5.795318 4.741688 2.527106 3.687943 1.017599 4.762874 7.001385 7.699932 9.066514 6.269581 4.528152 9.966273 3.357210 6.024005 7.413514 2.062099 6.965040 8.208927 7.996154 3.885119 6.872127 7.788151 7.151945 7.983190 9.679404 9.018593 9.602087 10.945746 10.228438 5.359836 7.832520 7.098040 9.143598 0.000000 8.044391 3.484802 5.005892 4.717426 3.250989 2.254207 1.022518 5.544967 6.389968 7.249286 8.690173 5.171804 4.000470 9.699421 2.564164 4.950933 6.137454 2.045481 5.730212 6.795810 6.601903 4.350408 6.456686 6.995115 6.928649 7.380235 9.133232 8.784601 9.516727 10.704442 9.840951 4.538992 6.588223 5.943513 7.664805 1.790236 0.000000 10.615038 6.711901 4.730141 2.501485 3.257888 6.044929 5.570863 1.016561 4.586804 4.659014 5.245300 6.045451 3.864986 5.901822 4.688437 6.415476 7.199503 4.370679 7.804532 8.459072 8.708855 2.068937 3.897258 5.602572 3.837510 5.547770 6.162427 4.694921 5.315646 6.566913 6.653221 5.802571 7.263757 8.290060 9.362272 5.741592 6.401745 0.000000 11.176037 6.928068 5.584042 3.255192 2.491785 5.983512 4.735977 1.016809 5.848474 6.058792 6.867383 6.779594 4.397373 7.508796 4.690318 6.936091 8.037365 3.839263 8.284723 9.228751 9.322802 2.065769 5.243608 6.879398 5.191064 6.811670 7.769479 6.408660 6.868847 8.245755 8.159185 6.172259 8.206224 8.632638 10.188538 4.614593 5.697771 1.775783 0.000000 0.2926870 0.1241820 0.0949325 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13695 NPrTT= 69504 LenC2= 12195 LenP2D= 38555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 6.97D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -959.128250450484 -959.218013651648 -0.089763201164 -958.834250768391 0.383762883257 -959.011076982941 -0.176826214550 -959.498435556811 -0.487358573870 -959.484232599694 0.014202957117 -959.496631872921 -0.012399273227 -959.518472558400 -0.021840685479 -959.521228204220 -0.002755645819 -959.521321807391 -0.000093603171 -959.521333164456 -0.000011357065 -959.521334679625 -0.000001515168 -959.521334753878 -0.000000074254 -959.521334788266 -0.000000034388 -959.521334789370 -0.000000001104 -959.521334789579 -0.000000000209 -959.521334789618 -0.000000000039 -959.521334790 17 9.466812414979e+02 -5.752292187745e+03 2.085487477442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306363. IVT= 216763 IEndB= 216763 NGot= 939524096 MDV= 406606214 LenX= 406606214 LenY= 406540748 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.00269086e+00 -1.60115731e+00 8.52662001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015117600 0.012980733 0.000988797 0.106229099 -0.000621194 -0.085443527 0.001308064 0.003048108 -0.000441670 -0.008915634 -0.001109108 0.002154051 0.004048805 -0.005600194 -0.001137122 -0.110706281 0.018473766 0.078948642 0.004015507 -0.001552723 -0.006947542 0.005596671 0.006845331 0.001761101 -0.009714874 0.000585048 -0.005892755 -0.002185706 0.000128232 0.001433540 -0.000290473 -0.000863539 -0.001917717 -0.011767392 -0.008847362 -0.003599404 -0.002224642 -0.016654403 0.000192698 0.002761345 -0.004997414 0.001455704 -0.000457453 -0.004042833 0.005618731 -0.004636078 -0.004708103 0.001039781 0.000616870 -0.003730370 0.001440041 -0.010661565 -0.008092226 0.010486576 0.000878276 0.006215764 0.008749603 0.005300529 -0.002450754 -0.010529939 -0.001855794 -0.000534486 0.001420918 0.009814366 0.013168763 -0.005675526 0.004637337 0.006173087 0.004624200 -0.000850687 0.001588299 0.004432236 -0.000455140 -0.000591091 -0.003145102 0.001746207 0.000127706 -0.002182051 0.000708564 0.000888697 -0.000606007 -0.001007845 0.000193407 -0.000075335 -0.005067743 0.000048264 0.004149470 0.002605196 -0.006108016 -0.000396015 0.004515759 0.004334046 0.001416681 -0.001573149 -0.001506309 0.002327043 -0.001388092 -0.000850046 -0.002032427 0.001174756 0.001001239 0.001105108 0.001224833 0.000980643 -0.000760524 -0.006772633 -0.006072636 0.004032338 0.009608673 0.003027595 -0.005164278 0.006292574 -0.005951522 -0.003672648 -0.007669849 0.005075597 0.001842330 0.110706281 0.018591974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.541799534512 -959.541862489054 -0.000062954542 -959.541858087455 0.000004401599 -959.541863388598 -0.000005301143 -959.541863988060 -0.000000599462 -959.541864171105 -0.000000183046 -959.541864182609 -0.000000011504 -959.541864183768 -0.000000001159 -959.541864183908 -0.000000000140 -959.541864183896 0.000000000012 -959.541864184 10 9.461329439227e+02 -5.732495603297e+03 2.075886497997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306363. IVT= 216763 IEndB= 216763 NGot= 939524096 MDV= 406606214 LenX= 406606214 LenY= 406540748 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757601 -14.061139 -14.052959 -14.031519 -14.024957 -13.999306 -13.998510 -10.019475 -10.001774 -10.000109 -9.962075 -9.960572 -9.936981 -9.936422 -9.922849 -9.922230 -9.919638 -9.919367 -9.897792 -9.893882 -9.885399 -0.984979 -0.937654 -0.900396 -0.874746 -0.829025 -0.804500 -0.793881 -0.746439 -0.741244 -0.721172 -0.693631 -0.677475 -0.666555 -0.631547 -0.602886 -0.582698 -0.568896 -0.559449 -0.546574 -0.530725 -0.524610 -0.513025 -0.494261 -0.460866 -0.452491 -0.438328 -0.430995 -0.429656 -0.421936 -0.415444 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15.957407 15.956149 15.952013 15.957645 15.954823 15.954855 15.954133 15.954289 15.958942 15.957461 15.957687 2.497174 1.852422 1.886846 1.936495 1.926143 1.895129 1.582426 1.010631 1.948334 1.435363 1.609919 1.528808 1.611634 1.874967 1.635596 1.585507 1.605037 1.771905 1.636398 1.426201 1.270488 1.383742 1.416300 1.400479 1.621076 1.365577 1.345217 1.748810 1.229892 1.366959 1.346060 1.672820 1.678372 1.179616 1.151746 1.097311 1.434776 1.214993 1.069722 1.323080 1.298556 1.406687 1.457126 1.164352 1.947937 1.254725 1.354088 1.040587 1.246341 1.758761 0.756889 1.162029 1.351665 1.665798 1.915468 1.803698 1.669545 2.460780 2.167805 1.704407 1.440304 1.426013 1.815378 2.047190 0.290882 0.575629 1.292493 0.436924 1.695456 1.644950 1.543255 1.164863 1.478241 1.326984 1.276665 1.203441 1.230790 1.397991 1.310062 1.493606 1.237988 1.637532 1.382625 2.379430 1.371995 1.343279 1.239956 0.955118 1.362365 1.527376 1.898117 1.669384 1.406800 1.547869 1.645881 1.507561 1.393245 1.559882 1.426493 1.577825 1.443270 1.311530 1.483452 1.371696 1.524919 1.499419 1.782398 1.538397 1.657148 1.591283 1.566083 1.673113 1.557212 1.828224 1.515077 1.488311 1.585014 1.957525 1.798264 1.894408 1.939528 2.136732 2.122705 2.029364 2.051123 1.725148 2.064890 1.920100 1.998596 2.069605 1.870590 2.159945 2.042547 1.989200 2.168896 2.080707 2.213199 2.025220 1.540811 1.960929 2.165445 2.410999 2.319897 2.597882 1.995817 2.043414 2.660584 2.211440 2.450231 2.255272 2.170983 2.475050 2.592980 2.822519 2.435178 2.122676 2.171719 2.042937 2.043591 2.147469 2.325046 2.138200 2.345091 2.333394 2.232997 2.350693 2.741584 2.416510 2.486621 2.508098 2.769794 2.712553 2.573944 2.657634 2.829944 2.765935 2.989187 2.795239 2.943727 2.991393 2.901728 2.915618 2.913469 2.917864 2.854316 2.652412 2.690690 3.021595 2.944928 2.887118 2.636849 2.639586 2.595607 2.789233 2.728739 2.744455 2.635759 2.613244 2.643803 2.725005 2.773292 3.212510 3.088334 3.602258 2.849895 3.918855 3.602815 2.957337 4.093600 3.690567 4.177731 4.973401 3.355226 57.402863 57.409209 57.401169 57.412536 57.402691 57.403058 57.406738 57.404030 57.392062 57.387949 57.379690 57.392866 57.392450 57.382694 80.071221 80.072820 80.067257 80.069213 80.072372 80.071126 105.844414 9.461329439227D+02 PT4406.400S Thu Feb 8 04:52:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.016137 -0.211360 -0.223033 -0.148120 -0.126583 -0.006620 -0.594021 -0.565956 -0.398932 -0.347432 -0.347062 0.457392 0.207450 -0.709229 -0.135769 -0.349709 -0.360559 0.171111 -0.158316 -0.160232 -0.254711 -0.038174 0.241901 0.214668 0.230469 0.209351 0.195708 0.198256 0.215098 0.220215 0.218458 0.266241 0.251063 0.248596 0.248978 0.324780 0.342629 0.326547 0.330769 0.00000 -13.99931 -13.99851 -10.01948 -10.00177 -10.00011 -9.96208 -9.96057 -9.93698 -9.93642 -9.92285 -9.92223 -9.91964 -9.91937 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75760 -14.06114 -14.05296 -14.03152 -14.02496 -13.99931 -13.99851 -10.01948 -10.00177 -10.00011 -9.96208 -9.96057 -9.93698 -9.93642 -9.92285 -9.92223 -9.91964 -9.91937 -9.89779 -9.89388 -9.88540 -0.98498 -0.93765 -0.90040 -0.87475 -0.82902 -0.80450 -0.79388 -0.74644 -0.74124 -0.72117 -0.69363 -0.67748 -0.66655 -0.63155 -0.60289 -0.58270 -0.56890 -0.55945 -0.54657 -0.53073 -0.52461 -0.51303 -0.49426 -0.46087 -0.45249 -0.43833 -0.43099 -0.42966 -0.42194 -0.41544 -0.40968 -0.39935 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21387 0.78306 1.11390 1.17929 1.36655 0.33778 0.39609 0.54284 0.01544 0.01773 0.02841 1.13273 0.85890 0.98586 0.94887 0.97052 1.31795 0.99553 0.26436 0.46692 0.33112 1.15916 0.83098 0.81474 0.76564 0.95839 0.96568 1.15742 0.07425 0.09507 0.38773 1.15961 0.83044 0.87097 0.73896 0.95038 1.08984 0.93266 0.03194 0.26532 0.26188 1.15964 0.83046 0.87617 0.72475 1.08025 0.89845 0.98712 0.31080 -0.07219 0.30913 1.16015 0.82982 0.92484 0.80528 0.91065 1.04323 0.82075 0.13573 0.26589 0.14035 1.15907 0.83129 0.82320 0.74783 1.03357 0.99006 1.12916 0.26268 0.20149 0.42443 1.15908 0.83133 0.82571 0.72459 1.02936 0.97818 1.14391 0.24441 0.18520 0.45426 1.17434 0.81411 0.73609 0.65815 0.95117 0.76220 0.91343 0.17807 0.07361 0.13559 1.17429 0.81423 0.72623 0.61032 0.91509 0.87133 0.87537 0.16450 0.07646 0.12177 1.17430 0.81429 0.72339 0.61236 0.90447 0.86505 0.88200 0.15330 0.09407 0.11774 1.17439 0.81398 0.76514 0.34553 0.81908 0.82709 0.91817 0.00925 0.02060 -0.16662 1.17440 0.81405 0.77250 0.29708 0.84698 0.90652 0.79321 -0.01591 0.07648 0.12914 1.17426 0.81436 0.72481 0.68688 0.90874 0.91028 0.88101 0.21632 0.21422 0.16647 1.17421 0.81395 0.74873 0.38131 0.88600 0.86718 0.87735 0.09921 0.10881 0.15049 1.17437 0.81403 0.75467 0.52860 0.87913 0.84311 0.89731 0.15742 0.13901 0.14660 1.17436 0.81403 0.75498 0.53865 0.87020 0.84644 0.90169 0.11220 0.18440 0.16289 1.17447 0.81403 0.78102 0.28512 0.87942 0.85789 0.79324 0.16588 -0.08729 0.17244 1.17439 0.81407 0.75543 0.52923 0.85884 0.85004 0.90633 -0.00324 0.15755 0.12097 1.17439 0.81409 0.75553 0.52848 0.88776 0.83228 0.89637 0.12891 0.06278 0.08765 1.17453 0.81402 0.74785 0.67816 0.79732 0.80167 0.92378 0.07913 0.13409 0.08605 1.17445 0.81429 0.78609 0.23549 0.85866 0.87195 0.79601 0.21805 0.10555 0.17391 0.51101 0.24738 0.51558 0.27164 0.51117 0.25895 0.51245 0.28296 0.51381 0.29270 0.51390 0.28941 0.51085 0.27733 0.51125 0.27148 0.51067 0.27393 0.51346 0.22873 0.51407 0.24121 0.51230 0.23925 0.51239 0.23882 0.48813 0.18562 0.47649 0.16621 0.48840 0.18017 0.48762 0.17561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.005039 -0.272763 -0.209044 -0.131997 -0.104585 -0.036690 -0.602794 -0.576026 -0.396772 -0.349590 -0.340978 0.473377 0.205559 -0.697368 -0.107249 -0.334238 -0.359845 0.163783 -0.163607 -0.168227 -0.236593 -0.034444 0.241610 0.212782 0.229882 0.204592 0.193490 0.196687 0.211822 0.217271 0.215403 0.257802 0.244719 0.248446 0.248789 0.326254 0.357299 0.331432 0.336771 0.00000 -1.12696012e+00 -1.78527942e+00 9.56843881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8644 -4.5377 2.4321 5.8916 -128.3396 -132.8983 -138.7077 -4.5548 -9.5895 6.9304 4.9756 0.4169 -5.3925 -4.5548 -9.5895 6.9304 -276.5912 -126.2635 40.9293 -124.2877 -45.8010 27.5374 -37.7272 -43.5634 51.3797 15.0058 -6144.3712 -4637.4941 -883.8247 -683.2845 127.3556 -644.1809 377.3568 280.3017 368.8253 -1629.6813 -1148.3212 -956.1967 59.4686 40.2328 -144.8638 0 -959.5418642 9.689E-9 8.397E-5 3.699271,0.3099383,-4.0092093,-3.3863599,-7.1295441,5.1525693 C01 [X(C14H17Br1N6O1)] -1.1269601 -1.7852794 0.9568439 @ -0.000054956 -0.000032976 0.000004225 -0.000016564 0.000025623 0.000004882 0.000175236 0.000147519 -0.000133567 0.000030198 0.000127656 0.000003788 0.000071984 -0.000088054 0.000021291 0.000161598 0.000303581 -0.000263585 -0.000088115 0.000114300 0.000020057 -0.000063054 -0.000095490 0.000001824 -0.000023243 -0.000035400 0.000021878 0.000009370 -0.000022080 0.000031084 0.000008835 0.000008846 -0.000005265 -0.000139803 -0.000132036 -0.000008379 -0.000088865 0.000010528 0.000141662 0.000004804 -0.000016962 0.000015130 -0.000002543 -0.000501356 0.000279268 0.000046560 0.000072041 -0.000069954 -0.000043931 0.000038858 0.000098648 -0.000041581 -0.000048708 -0.000021496 -0.000032497 0.000012649 0.000028713 0.000040602 -0.000001746 0.000011631 -0.000013916 -0.000031427 -0.000011269 -0.000073899 0.000146094 -0.000151919 -0.000007542 -0.000004487 -0.000003917 0.000027406 0.000004560 0.000006467 0.000004572 -0.000006464 -0.000026008 0.000022460 0.000002492 -0.000009857 0.000010391 0.000003534 0.000005365 0.000002774 -0.000011408 0.000002926 -0.000007509 0.000004723 0.000006752 -0.000004248 -0.000000299 -0.000007134 -0.000003105 0.000014435 0.000001238 -0.000011536 0.000002490 0.000017222 0.000029795 0.000015338 -0.000022683 0.000001972 -0.000009208 0.000010164 -0.000004507 0.000003412 0.000004553 -0.000009768 -0.000036678 -0.000014440 0.000055683 -0.000018228 -0.000018820 0.000004208 0.000030167 0.000002849 0.000022734 0.000004158 0.000026675 348.0933999999998 AuxInfo=1/0/N:14,11,10,19,20,16,17,9,21,12,15,18,13,22,1,7,8,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1/rA:39BrO1NN2N2N2NNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s3;s9;s10;s3;s3s4;s11;s6s13;s12;s12;s5s7s15;s16;s17;s1s19s20;s4s5s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s17;s19;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000252130 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H17BrN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.0933999999998 0 1 AuxInfo=1/0/N:14,11,10,19,20,16,17,9,21,12,15,18,13,22,1,7,8,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1/rA:39BrO1NN2N2N2NNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s3;s9;s10;s3;s3s4;s11;s6s13;s12;s12;s5s7s15;s16;s17;s1s19s20;s4s5s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s17;s19;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6423.inp" -scrdir="/scratch/" chk=000252130-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 000252130 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 79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000489 0.000086 0.057344 0.018270 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.140280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.9342779449 255 591 255 79 79 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.0933999999998 AuxInfo=1/0/N:14,11,10,19,20,16,17,9,21,12,15,18,13,22,1,7,8,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1/rA:39BrO1NN2N2N2NNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s3;s9;s10;s3;s3s4;s11;s6s13;s12;s12;s5s7s15;s16;s17;s1s19s20;s4s5s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s17;s19;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.764696 0.000000 6.220155 2.940111 0.000000 8.270791 4.292687 2.342669 0.000000 9.249530 4.761636 4.218104 2.461961 0.000000 6.536294 1.305105 3.151942 3.775534 3.656191 0.000000 8.576021 3.988162 4.909987 4.159987 2.339367 2.684363 0.000000 10.418069 6.276237 4.671666 2.329807 2.329289 5.456293 4.664028 0.000000 6.970512 4.268257 1.494789 2.734857 5.080094 4.574693 6.190653 4.847039 0.000000 7.114239 5.444413 2.541260 3.290129 5.627752 5.635247 6.953425 5.069701 1.544449 0.000000 8.166263 6.763318 3.901402 4.438700 6.853548 7.037625 8.358362 5.883508 2.556459 1.545411 0.000000 4.779820 2.653276 1.443036 3.630540 5.133612 3.193809 5.305438 5.919362 2.502137 3.192515 4.562834 0.000000 7.087003 2.975844 1.385826 1.370296 2.838356 2.598179 3.717744 3.575118 2.479891 3.352103 4.715323 2.476379 0.000000 8.687324 7.992944 5.108669 5.451564 7.720029 8.192228 9.312294 6.596518 3.938773 2.568687 1.543952 5.606263 5.831829 0.000000 7.067847 2.328001 2.498561 2.454588 2.479915 1.402573 2.431346 4.109613 3.832665 4.740440 6.148863 3.032139 1.456363 7.234086 0.000000 4.246394 3.177768 2.474270 4.101518 5.155069 3.396992 5.099899 6.176427 3.591143 3.837107 5.304254 1.416915 3.014351 6.057894 3.234411 0.000000 4.245056 3.016254 2.482762 4.819103 6.408621 3.984596 6.416517 7.146403 3.067885 3.850068 4.924412 1.416173 3.682601 6.025494 4.167009 2.446613 0.000000 8.247941 3.594789 3.767128 2.796630 1.361160 2.388574 1.363362 3.548412 4.939880 5.677293 7.043047 4.407243 2.468577 8.013268 1.461513 4.378628 5.610096 0.000000 2.926119 3.876650 3.769486 5.512448 6.421635 4.279819 6.044748 7.555824 4.766227 4.900345 6.251429 2.455342 4.398913 6.865591 4.437850 1.411318 2.829393 5.540068 0.000000 2.926862 3.755771 3.771731 6.064985 7.471900 4.771035 7.202631 8.368275 4.375422 4.898205 5.916826 2.452269 4.882831 6.820947 5.164868 2.827735 1.408230 6.565833 2.457882 0.000000 1.964461 4.117062 4.256013 6.338126 7.462339 4.882173 7.025699 8.531461 5.065441 5.334482 6.503179 2.815365 5.154753 7.198241 5.260602 2.430907 2.431848 6.520818 1.408624 1.411624 0.000000 9.209847 4.940952 3.587104 1.369830 1.374468 4.099257 3.562505 1.371721 4.103434 4.553856 5.642783 4.750540 2.339185 6.515320 2.740370 4.989239 6.004113 2.309685 6.364025 7.189851 7.327804 0.000000 8.008547 4.649706 2.107759 2.404072 4.785741 4.802314 6.149724 4.242766 1.101585 2.179738 2.819941 3.394703 2.571856 4.250303 3.935959 4.472204 3.989492 4.848745 5.731776 5.355256 6.081270 3.680039 0.000000 6.707733 4.386225 2.109200 3.757620 6.025782 4.977512 6.922597 5.880995 1.105536 2.183018 2.776304 2.669189 3.312400 4.220671 4.505658 3.942700 2.675805 5.747470 4.905416 3.945709 4.888902 5.115378 1.791980 0.000000 7.630206 5.674338 2.795652 2.767761 4.962864 5.609781 6.502082 4.242012 2.166841 1.106158 2.186103 3.605599 3.153620 2.816367 4.516800 3.980014 4.555868 5.206711 5.151067 5.599060 5.838427 3.853669 2.489930 3.085372 0.000000 6.198873 5.429404 2.768252 3.972508 6.123556 5.718990 7.184625 5.856094 2.182713 1.108080 2.181153 2.885448 3.745176 2.799508 4.976314 3.294861 3.444810 6.004047 4.135453 4.242224 4.528800 5.208296 3.092925 2.548740 1.785310 0.000000 7.918162 6.824376 4.165851 5.132137 7.578216 7.293589 8.905155 6.766183 2.782492 2.182080 1.109572 4.639811 5.194890 2.179898 6.580082 5.529458 4.671630 7.624149 6.336109 5.584677 6.343245 6.416858 3.160056 2.542063 3.099392 2.535494 0.000000 9.080210 7.032814 4.194419 4.281726 6.688126 7.220703 8.376551 5.442525 2.781618 2.181115 1.109272 5.124670 4.798303 2.181794 6.252154 5.965597 5.547351 7.026042 7.041131 6.676196 7.335818 5.389070 2.591442 3.090423 2.533643 3.095915 1.776518 0.000000 9.145023 8.203762 5.288955 5.203260 7.300125 8.228863 9.033984 6.026497 4.265585 2.833151 2.198187 5.896901 5.772161 1.106141 7.143182 6.192766 6.540469 7.740198 7.085135 7.377391 7.615197 6.095457 4.461588 4.789250 2.630057 3.159951 3.106946 2.548869 0.000000 9.548247 8.913978 6.040178 6.339777 8.640556 9.159344 10.305273 7.350045 4.754164 3.533313 2.203167 6.570095 6.781574 1.105389 8.209689 7.104198 6.867338 8.985646 7.881070 7.650859 8.116901 7.383441 4.944746 4.900849 3.830347 3.816314 2.526971 2.528106 1.787461 0.000000 7.987403 8.023821 5.265390 5.925708 8.127385 8.292548 9.528618 7.249686 4.264597 2.833923 2.197164 5.478382 6.106901 1.106059 7.432918 5.772692 5.811456 8.289490 6.382729 6.400885 6.660022 7.024737 4.813764 4.451107 3.182288 2.611708 2.543446 3.107409 1.785313 1.786999 0.000000 5.096745 3.600184 2.698981 3.661130 4.431138 3.409117 4.522632 5.488335 3.837955 3.914969 5.442229 2.180715 2.775910 6.080835 2.927743 1.094615 3.439907 3.783617 2.170995 3.922192 3.422499 4.342186 4.572359 4.448130 3.745844 3.503165 5.871902 6.022143 6.017487 7.169109 5.867961 0.000000 5.093068 3.289483 2.715618 4.978227 6.719215 4.350521 6.847937 7.286134 2.952718 3.983311 4.821241 2.179201 3.946673 6.082382 4.535419 3.439049 1.093955 5.986383 3.922368 2.166909 3.422075 6.212602 3.715434 2.252713 4.808200 3.801283 4.412104 5.312312 6.692583 6.807965 5.997524 4.346372 0.000000 3.030825 4.652990 4.649386 6.120769 6.755525 4.857684 6.253230 7.983344 5.669514 5.642048 7.004628 3.446541 5.089139 7.453691 4.992352 2.177765 3.923018 5.893200 1.093640 3.448982 2.179718 6.822134 6.609803 5.905632 5.747850 4.836040 7.174715 7.816859 7.570087 8.492046 6.903711 2.501817 5.015978 0.000000 3.029034 4.459143 4.654629 6.986637 8.449958 5.596786 8.129213 9.309754 5.089477 5.652539 6.486795 3.443539 5.816939 7.400650 6.098858 3.921184 2.175035 7.523614 3.447659 1.093511 2.181243 8.145691 6.031415 4.463413 6.459045 5.012973 5.986570 7.242867 8.067594 8.131738 6.954974 5.015680 2.497619 4.351393 0.000000 9.513885 4.988294 5.795318 4.741689 2.527106 3.687943 1.017600 4.762875 7.001386 7.699932 9.066514 6.269582 4.528152 9.966274 3.357210 6.024006 7.413514 2.062099 6.965041 8.208927 7.996154 3.885119 6.872127 7.788152 7.151946 7.983190 9.679405 9.018593 9.602087 10.945746 10.228438 5.359836 7.832520 7.098040 9.143598 0.000000 8.044391 3.484803 5.005892 4.717426 3.250989 2.254207 1.022518 5.544967 6.389969 7.249286 8.690173 5.171804 4.000470 9.699421 2.564164 4.950934 6.137454 2.045481 5.730212 6.795810 6.601903 4.350408 6.456686 6.995116 6.928648 7.380236 9.133232 8.784601 9.516727 10.704442 9.840952 4.538992 6.588223 5.943514 7.664805 1.790236 0.000000 10.615038 6.711901 4.730140 2.501485 3.257888 6.044929 5.570863 1.016561 4.586804 4.659014 5.245299 6.045451 3.864986 5.901822 4.688437 6.415476 7.199503 4.370679 7.804532 8.459072 8.708855 2.068938 3.897258 5.602572 3.837510 5.547770 6.162426 4.694920 5.315646 6.566912 6.653220 5.802571 7.263757 8.290060 9.362272 5.741592 6.401745 0.000000 11.176037 6.928068 5.584042 3.255192 2.491785 5.983512 4.735976 1.016810 5.848474 6.058792 6.867383 6.779594 4.397372 7.508796 4.690317 6.936091 8.037365 3.839263 8.284723 9.228751 9.322802 2.065769 5.243608 6.879398 5.191064 6.811670 7.769479 6.408660 6.868848 8.245755 8.159185 6.172258 8.206224 8.632638 10.188538 4.614592 5.697770 1.775783 0.000000 C14H17BrN6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.0933999999998 AuxInfo=1/0/N:14,11,10,19,20,16,17,9,21,12,15,18,13,22,1,7,8,5,4,6,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1/rA:39BrO1NN2N2N2NNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s3;s9;s10;s3;s3s4;s11;s6s13;s12;s12;s5s7s15;s16;s17;s1s19s20;s4s5s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s17;s19;s20;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2926870 0.1241820 0.0949325 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= 13695 NPrTT= 69504 LenC2= 12195 LenP2D= 38555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 6.97D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -959.145968795295 -959.178597753133 -0.032628957838 -958.701116469513 0.477481283619 -958.981786446809 -0.280669977295 -959.520594249985 -0.538807803176 -959.513565404013 0.007028845972 -959.463141829261 0.050423574752 -959.537618358120 -0.074476528859 -959.541519552067 -0.003901193948 -959.541859880292 -0.000340328225 -959.541874875832 -0.000014995540 -959.541876629487 -0.000001753655 -959.541876710480 -0.000000080993 -959.541876728432 -0.000000017952 -959.541876729682 -0.000000001250 -959.541876729878 -0.000000000196 -959.541876729866 0.000000000012 -959.541876729906 -0.000000000040 -959.541876730 18 9.461328859227e+02 -5.732495655771e+03 2.075886615173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=541306783. IVT= 217183 IEndB= 217183 NGot= 939524096 MDV= 406605794 LenX= 406605794 LenY= 406540328 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523447 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=541101386. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.01D+03 2.14D+01. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 5.42D+02 4.36D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.38D+00 2.74D-01. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.77D-03 4.76D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.46D-07 7.79D-05. 16 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.27D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.09D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.784 1.167 220.188 23.971 13.647 152.998 679.215 -39.513 400.321 110.824 28.205 337.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4255.500S Thu Feb 8 05:10:13 2018 -18.75759 -14.06114 -14.05296 -14.03152 -14.02496 -13.99931 -13.99850 -10.01947 -10.00177 -10.00011 -9.96208 -9.96059 -9.93697 -9.93641 -9.92285 -9.92224 -9.91965 -9.91938 -9.89779 -9.89387 -9.88539 -0.98497 -0.93765 -0.90039 -0.87474 -0.82903 -0.80450 -0.79389 -0.74644 -0.74124 -0.72117 -0.69363 -0.67747 -0.66655 -0.63154 -0.60288 -0.58270 -0.56890 -0.55945 -0.54657 -0.53072 -0.52461 -0.51303 -0.49426 -0.46087 -0.45249 -0.43833 -0.43100 -0.42965 -0.42194 -0.41544 -0.40968 -0.39934 -0.39792 -0.39223 -0.38700 -0.37000 -0.36166 -0.34974 -0.34269 -0.33752 -0.32966 -0.32621 -0.31632 -0.31465 -0.30653 -0.29704 -0.29410 -0.28560 -0.27834 -0.27023 -0.25229 -0.23966 -0.23501 -0.22421 -0.21339 -0.20630 -0.19616 -0.14675 -0.10846 -0.05525 -0.05054 -0.04413 -0.03323 -0.01982 0.04649 0.05365 0.05581 0.06056 0.06778 0.07696 0.07837 0.08158 0.08588 0.09906 0.10214 0.10744 0.11410 0.11941 0.13012 0.13830 0.14249 0.14908 0.15521 0.15819 0.16398 0.16477 0.17030 0.17478 0.17719 0.18247 0.18832 0.19971 0.20386 0.20854 0.21614 0.22032 0.22843 0.23104 0.23307 0.24734 0.25508 0.26486 0.26766 0.27018 0.27647 0.28270 0.28920 0.29311 0.30158 0.31199 0.31473 0.32399 0.33451 0.33530 0.33871 0.34260 0.34613 0.35092 0.35485 0.36486 0.37092 0.37509 0.37993 0.38497 0.39054 0.39759 0.40197 0.40694 0.41517 0.42412 0.43125 0.43397 0.43629 0.44072 0.44750 0.45251 0.45785 0.45809 0.46236 0.46778 0.48495 0.49322 0.50385 0.51844 0.52677 0.53514 0.54132 0.55096 0.55465 0.56901 0.58385 0.58758 0.60912 0.61542 0.62529 0.64388 0.65007 0.65825 0.66847 0.67617 0.68992 0.72148 0.73080 0.74823 0.76438 0.76876 0.77926 0.80082 0.81107 0.82609 0.84987 0.85692 0.87197 0.87941 0.91017 0.91589 0.91887 0.92288 0.93573 0.94477 0.96923 0.97297 0.98292 0.98564 1.01175 1.02392 1.03720 1.04524 1.06112 1.07779 1.08304 1.10086 1.11213 1.13148 1.14926 1.15578 1.18383 1.20381 1.21882 1.22203 1.24227 1.29406 1.33190 1.36605 1.38088 1.41263 1.43223 1.47074 1.50787 1.53083 1.60448 1.74205 7.46629 22.29213 22.37232 22.44519 22.50009 22.52522 22.55863 22.56720 22.59760 22.62132 22.64742 22.66983 22.68668 22.69910 22.76506 31.43792 31.45777 31.48700 31.54224 31.55420 31.58821 41.53870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.005046 -0.272758 -0.208980 -0.132052 -0.104595 -0.036604 -0.602745 -0.575980 -0.396585 -0.349512 -0.340937 0.473148 0.205475 -0.697374 -0.107277 -0.334200 -0.359881 0.163794 -0.163550 -0.168204 -0.236580 -0.034512 0.241553 0.212736 0.229841 0.204568 0.193473 0.196669 0.211823 0.217270 0.215397 0.257811 0.244757 0.248442 0.248790 0.326254 0.357301 0.331414 0.336764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O N N N N N N C C C C C C C C C C C C C C 0.005046 -0.272758 -0.208980 -0.132052 -0.104595 -0.036604 0.080811 0.092198 0.057704 0.084897 0.049205 0.473148 0.205475 -0.052884 -0.107277 -0.076389 -0.115125 0.163794 0.084892 0.080586 -0.236580 -0.034512 0.00000 -1.99754747e+00 9.67154563e-01 -6.68234862e-01 3.48784071e+02 1.16682298e+00 2.20187823e+02 2.39710997e+01 1.36474047e+01 1.52997691e+02 -7.0625 -0.0006 0.0002 0.0006 3.3786 6.2300 24.0676 26.9263 39.1141 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7646 26.8318 39.0994 44.0194 59.6632 61.7685 76.3083 113.1680 127.0366 155.4427 167.3165 192.0451 192.7520 198.8719 226.8939 227.9445 252.9404 265.4554 278.6402 308.9821 320.8508 360.6451 371.1245 390.5553 408.7282 425.6761 467.1643 488.1505 495.0041 515.5250 548.0445 551.5524 557.6484 605.8711 617.3500 623.0974 664.1428 669.3233 687.9335 701.9131 716.8048 735.8069 763.2904 777.2621 784.6066 812.3448 818.0684 825.5968 899.4567 921.0710 942.4196 954.0960 957.4412 979.9810 991.4487 1024.0514 1047.8570 1061.3940 1070.7853 1112.1921 1113.2920 1125.9459 1137.6227 1171.6398 1184.2258 1210.2518 1219.3189 1263.8670 1272.4570 1278.0485 1289.6748 1292.2437 1317.9035 1336.3197 1344.7330 1362.2502 1367.2582 1388.8967 1396.7278 1413.8068 1432.7560 1455.8574 1468.8360 1471.8309 1475.4961 1476.5972 1487.3421 1491.2795 1501.3636 1538.3942 1578.7103 1590.4005 1593.3079 1617.4897 2963.3389 2974.4562 2986.0051 3008.1250 3017.2347 3050.3523 3071.7635 3074.0895 3097.0802 3147.9322 3153.2384 3171.3112 3175.8838 3488.3201 3554.2666 3667.4304 3714.3769 4.4203 6.1786 5.3694 5.8270 2.0672 2.5316 7.0998 2.5186 6.3209 5.3765 7.5503 6.2986 7.9584 6.3893 1.2310 5.0187 4.6139 4.8570 3.9999 3.1004 5.6486 4.5281 3.8104 3.4059 2.9101 5.7013 3.5832 4.2360 1.2546 3.5454 1.7285 2.4176 1.1775 7.3139 4.3230 6.5572 4.7641 1.5112 2.8436 3.6524 8.4834 1.1214 3.6222 2.1261 6.8086 1.2976 2.0302 1.9065 1.7613 1.5845 1.3394 1.7064 1.4075 5.2825 4.5650 3.9008 3.2003 2.3217 2.5251 2.0846 1.4721 2.0660 2.0703 3.4731 1.1480 6.6394 1.5806 1.6285 1.4947 5.1012 1.1202 1.2513 1.7090 7.7671 1.4846 2.5908 2.0229 1.2177 3.7446 4.6381 2.4020 1.5138 1.0683 2.5287 1.0586 1.0642 1.1472 2.9057 2.0645 3.7927 7.5257 1.8170 6.2336 1.9738 1.0589 1.0362 1.0605 1.0981 1.0645 1.1000 1.1006 1.0995 1.1019 1.0889 1.0885 1.0963 1.0974 1.0464 1.0443 1.1028 1.1059 0.0015 0.0026 0.0048 0.0067 0.0043 0.0057 0.0244 0.0190 0.0601 0.0765 0.1245 0.1369 0.1742 0.1489 0.0373 0.1536 0.1739 0.2017 0.1830 0.1744 0.3426 0.3470 0.3092 0.3061 0.2864 0.6087 0.4607 0.5947 0.1811 0.5552 0.3059 0.4333 0.2157 1.5818 0.9707 1.5000 1.2381 0.3989 0.7929 1.0602 2.5682 0.3577 1.2434 0.7568 2.4695 0.5045 0.8005 0.7656 0.8396 0.7920 0.7009 0.9152 0.7602 2.9890 2.6438 2.4102 2.0703 1.5411 1.7058 1.5192 1.0750 1.5432 1.5786 2.8091 0.9485 5.7297 1.3845 1.5326 1.4259 4.9092 1.0977 1.2312 1.7489 8.1720 1.5818 2.8327 2.2281 1.3840 4.3041 5.4623 2.9052 1.8904 1.3580 3.2275 1.3579 1.3670 1.4953 3.8073 2.7417 5.2885 11.0510 2.7078 9.3237 3.0426 5.4783 5.4015 5.5710 5.8547 5.7098 6.0305 6.1186 6.1217 6.2270 6.3577 6.3769 6.4960 6.5216 7.5020 7.7725 8.7388 8.9893 0.2013 0.2222 0.0841 1.4933 0.2224 0.1866 0.5118 0.0826 0.4445 6.9871 2.9446 2.9817 0.7412 6.8086 0.6786 6.5250 1.8484 3.3858 0.9310 7.8756 5.8893 4.3245 14.2511 7.6820 0.4509 0.6588 8.4128 15.5969 204.4465 22.6096 63.1094 20.1965 133.0381 16.9869 14.2589 3.1518 6.4921 29.1842 44.1689 5.0327 12.9328 7.6413 1.6390 10.4755 40.9885 0.3786 22.0785 33.8766 7.7555 16.9409 0.2904 4.1327 1.1563 1.1950 71.1056 6.8317 5.0503 40.4663 0.2301 12.0267 13.7308 20.5773 48.3763 7.9743 0.8362 22.6177 19.5201 19.3078 10.5581 206.8770 1.1022 4.2193 31.2450 88.2668 1.5490 48.9364 9.8254 10.8770 24.7314 106.6295 73.9445 41.3525 0.1751 238.1543 19.1766 8.9635 35.0507 441.2255 28.7256 649.9568 2.0814 715.5938 9.5017 313.1965 31.4374 33.3733 22.5360 10.0976 30.3434 9.9084 60.1853 53.8097 19.3756 4.8523 6.0860 6.4684 1.7226 80.7607 175.0003 73.3954 49.1885 35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.06 -0.03 -0.05 0.02 0.08 -0.03 -0.02 -0.01 -0.01 -0.03 -0.07 0.00 -0.06 -0.01 -0.05 -0.01 0.09 -0.02 -0.06 0.11 0.02 -0.05 -0.14 -0.04 -0.03 -0.01 0.08 0.00 0.03 0.14 0.01 0.07 -0.03 -0.02 0.00 -0.03 -0.03 -0.02 0.32 0.06 0.12 -0.03 -0.03 0.04 -0.03 -0.06 0.01 -0.03 0.03 -0.02 -0.02 -0.05 0.04 -0.03 -0.04 0.01 -0.03 0.05 -0.03 -0.03 0.02 -0.02 0.00 -0.05 -0.07 -0.07 -0.02 -0.08 -0.09 -0.06 0.06 0.10 0.07 -0.02 0.10 -0.03 0.08 0.09 -0.08 0.14 0.10 0.06 -0.02 0.37 0.15 0.04 0.36 0.06 0.15 0.36 0.01 0.21 -0.03 -0.10 0.02 -0.02 0.05 -0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.04 -0.02 -0.07 0.11 -0.03 -0.05 0.15 0.02 -0.04 -0.19 0.03 -0.06 -0.15 0.02 0.12 0.02 -0.01 -0.13 -0.11 0.00 -0.06 0.03 -0.02 0.00 0.08 -0.10 0.04 0.05 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