Gaussian 09 GINC-KIMIK2076 CBGUSER 000193962 EM64L-G09RevD.01 21-Oct-2017 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 420.1575999999997 0 1 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27641.inp" -scrdir="/scratch/" chk=000193962.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 000193962 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 79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 19 19 20 22 22 23 23 24 24 25 25 26 20 9 17 18 19 37 17 18 18 21 21 42 43 27 28 10 11 12 15 13 16 14 29 14 30 27 31 32 33 34 35 36 20 22 23 21 24 38 25 39 26 40 26 41 28 1.8623 1.4234 1.3599 1.395 1.4257 1.0324 1.3678 1.3824 1.386 1.3813 1.3687 1.0084 1.0105 1.1559 1.1566 1.4061 1.406 1.4021 1.4875 1.4021 1.4875 1.4031 1.0906 1.403 1.0906 1.4361 1.098 1.1029 1.1027 1.0981 1.1028 1.1028 1.4022 1.4169 1.4054 1.4254 1.3899 1.089 1.3933 1.0972 1.4072 1.092 1.4053 1.0927 1.4297 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 18 18 19 17 18 21 21 42 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 10 10 10 31 31 32 11 11 11 34 34 35 2 2 4 3 3 4 3 3 22 1 1 17 5 5 6 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 2 3 3 3 4 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 19 37 37 18 21 42 43 43 10 11 11 12 15 15 13 16 16 14 29 29 14 30 30 13 27 27 31 32 33 32 33 33 34 35 36 35 36 36 4 20 20 4 5 5 22 23 23 17 21 21 6 20 20 24 38 38 25 39 39 26 40 40 26 41 41 25 28 28 117.8818 128.7549 114.7971 116.448 116.2576 116.8209 122.4367 120.0343 117.529 117.9689 117.8329 123.9195 117.3426 121.0404 121.6155 117.344 121.056 121.5986 119.95 119.9427 120.1073 119.9486 119.9391 120.1123 121.4851 119.2575 119.2574 112.8154 110.5749 111.7529 107.387 107.2118 106.7986 112.7851 111.7667 110.6015 107.1997 107.382 106.8057 119.498 117.0697 123.4323 121.4972 113.4941 125.0086 115.3901 124.4863 120.1236 124.3546 118.7273 116.918 117.7261 121.5625 120.7115 119.827 120.7721 119.4008 119.6231 121.1699 119.2071 120.0485 120.0414 119.9102 120.4058 119.7048 119.8894 119.9721 119.8237 120.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 7 8 7 8 27 28 27 28 14 26 14 26 8 7 8 7 -1 -1 -2 -2 180.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1722 180.0001 179.9991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 17 17 9 9 19 19 37 37 18 18 37 37 18 18 17 17 21 21 18 18 42 42 43 43 2 2 11 11 2 2 10 10 9 9 15 15 9 9 9 12 12 12 9 9 16 16 9 9 9 13 13 13 10 10 29 29 11 11 30 30 2 2 4 4 3 3 23 23 3 3 22 22 1 1 17 17 19 19 38 38 19 19 39 39 22 22 40 40 23 23 41 41 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 17 17 18 18 18 18 19 19 19 19 17 17 18 18 18 18 21 21 21 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 11 4 20 4 5 4 5 22 23 22 23 2 20 3 5 3 4 6 20 5 20 5 20 12 15 12 15 13 16 13 16 14 29 14 29 31 32 33 31 32 33 14 30 14 30 34 35 36 34 35 36 13 27 13 27 12 27 12 27 1 21 1 21 24 38 24 38 25 39 25 39 5 6 5 6 26 40 26 40 26 41 26 41 25 28 25 28 24 28 24 28 92.3589 -93.4641 -0.1522 179.8548 0.021 -179.9939 -179.9988 -0.0137 -179.9689 0.0281 0.0512 -179.9519 179.9909 -0.0165 179.9952 0.0119 -179.9855 -0.0011 179.9938 -0.0058 179.9843 -0.016 0.0119 -179.9884 172.6331 -7.8021 -1.1602 178.4047 -172.6352 7.7835 1.1659 -178.4154 0.4337 -179.6495 -179.1285 0.7883 154.5986 -85.1238 33.7019 -25.8553 94.4222 -146.752 -0.4451 179.6509 179.1338 -0.7703 -153.6544 -32.785 86.0763 26.7822 147.6516 -93.487 0.2226 -179.7333 -179.694 0.35 -0.2167 179.7392 179.6872 -0.3569 -0.0062 -179.9969 -179.9989 0.0103 179.9944 -0.0058 -0.0027 179.9972 -179.9956 0.0137 0.0012 -179.9895 -179.9897 0.0106 0.0016 -179.9981 0.0005 -179.999 -179.9994 0.0011 0.0026 -179.9953 179.9934 -0.0045 0.0032 -179.9974 -179.9972 0.0021 -0.0048 179.9959 179.9931 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 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 43 43 43 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= 19503 NPrTT= 100746 LenC2= 16606 LenP2D= 51270. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.64D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00365 0.01001 0.01353 0.01548 0.01589 0.01603 0.01758 0.01772 0.01834 0.01901 0.01915 0.01944 0.01945 0.02002 0.02005 0.02010 0.02026 0.02036 0.02048 0.02053 0.02055 0.02056 0.02058 0.02068 0.02082 0.02103 0.02105 0.02106 0.02114 0.02121 0.02135 0.02287 0.03638 0.07161 0.07174 0.07274 0.07379 0.07391 0.07702 0.09136 0.09341 0.12734 0.15880 0.15990 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16005 0.16025 0.16101 0.16119 0.20054 0.21353 0.22047 0.22886 0.22996 0.23409 0.23520 0.23606 0.24445 0.24968 0.24985 0.24987 0.24998 0.25000 0.25060 0.25121 0.25373 0.25589 0.25720 0.25833 0.29334 0.32640 0.33339 0.33375 0.33402 0.33538 0.33719 0.33845 0.33898 0.33906 0.34496 0.34592 0.34747 0.34748 0.34916 0.38038 0.39667 0.40470 0.40685 0.41165 0.41278 0.41557 0.41767 0.41890 0.42583 0.43309 0.43546 0.44054 0.44741 0.44798 0.45140 0.45168 0.45297 0.45440 0.45882 0.46294 0.46720 0.47184 0.47786 0.48915 0.51220 0.51853 0.54252 0.60696 1.30213 1.32190 RFO step: Lambda=-1.89500607D-07. 1 2 0.00084655 0.00000035 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.67708 2.71403 2.62065 2.62657 2.66549 1.93439 2.56566 2.58141 2.58622 2.58956 2.58893 1.92279 1.92279 2.26051 2.26221 2.67586 2.67577 2.66882 2.86013 2.66887 2.86029 2.68517 2.06854 2.68517 2.06854 2.72084 2.08284 2.09070 2.08696 2.08286 2.08688 2.09073 2.65784 2.69511 2.69028 2.70743 2.64890 2.07307 2.65618 2.06087 2.69086 2.06785 2.68799 2.06891 2.71548 2.08200 2.29680 1.94951 2.03687 2.02596 2.04480 2.11139 2.06549 2.10631 2.05866 2.05637 2.16340 2.04668 2.11001 2.12647 2.04675 2.10964 2.12677 2.10647 2.08952 2.08719 2.10640 2.08963 2.08716 2.09666 2.09325 2.09324 1.93993 1.93284 1.94019 1.88415 1.89608 1.86818 1.93987 1.94006 1.93324 1.89635 1.88416 1.86767 2.06977 2.06493 2.14848 2.10250 1.98095 2.19974 2.03741 2.16517 2.08061 2.12605 2.11651 2.04063 2.04023 2.10675 2.13620 2.10763 2.09044 2.08512 2.08987 2.08180 2.11151 2.09855 2.09654 2.08809 2.11490 2.08479 2.08349 2.07482 2.09931 2.10906 3.14284 3.14670 3.14268 3.14233 1.60487 -1.63718 0.00727 -3.13544 0.00071 -3.13984 3.14156 0.00101 -3.14051 0.00114 0.00185 -3.13968 3.14118 0.00077 3.14139 -0.00138 3.14123 0.00075 -3.14124 0.00051 3.14094 -0.00081 0.00028 -3.14148 3.03764 -0.11070 0.00318 3.13803 -3.03751 0.11143 -0.00292 -3.13716 -0.00114 -3.13923 -3.13592 0.00916 3.00271 -1.18615 0.88830 -0.14593 1.94839 -2.26034 0.00062 3.13930 3.13478 -0.00972 -3.00458 -0.88996 1.18404 0.14470 2.25932 -1.94987 -0.00098 -3.13386 3.13713 0.00425 0.00125 3.13413 -3.13744 -0.00456 0.00121 -3.14006 -3.14156 0.00036 3.14152 0.00012 -0.00014 -3.14154 -3.14149 0.00035 0.00018 -3.14117 3.14089 -0.00053 -0.00102 3.14074 -0.00003 -3.14153 3.14137 -0.00013 -0.00005 -3.14147 3.14129 -0.00013 0.00016 -3.14151 -3.14152 -0.00001 -0.00012 3.14155 3.14130 -0.00021 0.00000 0.00006 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00010 -0.00002 0.00003 -0.00001 -0.00019 -0.00019 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00002 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00008 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 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0.00001 -0.00004 -0.00003 -0.00005 0.00001 0.00010 0.00001 -0.00004 -0.00008 0.00000 0.00003 0.00002 0.00008 -0.00007 0.00008 0.00000 0.00005 0.00001 -0.00006 0.00003 0.00001 -0.00004 0.00001 -0.00006 0.00005 0.00015 -0.00007 -0.00007 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00015 -0.00015 -0.00022 -0.00007 0.00211 0.00235 -0.00101 -0.00102 0.00009 -0.00047 0.00028 -0.00027 0.00006 0.00012 -0.00014 -0.00008 0.00002 0.00003 -0.00039 0.00024 0.00031 -0.00028 0.00023 0.00005 -0.00009 0.00009 -0.00013 0.00005 0.00023 0.00002 -0.00005 -0.00026 -0.00024 -0.00024 0.00001 0.00001 0.00011 -0.00003 0.00032 0.00019 -0.00009 -0.00012 -0.00016 -0.00032 -0.00035 -0.00038 -0.00004 0.00005 -0.00003 0.00006 -0.00056 -0.00060 -0.00056 -0.00056 -0.00061 -0.00056 -0.00013 -0.00006 0.00001 0.00008 0.00009 0.00002 0.00001 -0.00007 -0.00017 -0.00022 -0.00018 -0.00023 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00013 -0.00005 0.00018 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00005 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00008 -0.00001 0.00002 -0.00002 -0.00007 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00012 0.00002 -0.00005 0.00004 -0.00003 0.00006 0.00000 -0.00004 0.00004 -0.00003 0.00005 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00009 -0.00007 -0.00002 0.00008 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00017 -0.00022 -0.00124 -0.00067 0.00048 0.00072 -0.00042 -0.00031 0.00042 -0.00073 0.00057 -0.00059 0.00004 0.00012 -0.00011 -0.00003 -0.00006 -0.00018 -0.00081 0.00049 0.00079 -0.00044 0.00019 0.00007 -0.00008 0.00004 -0.00008 0.00004 0.00020 0.00004 -0.00006 -0.00022 -0.00020 -0.00009 0.00005 0.00016 0.00006 -0.00005 0.00023 0.00011 0.00027 0.00030 0.00029 0.00011 0.00013 0.00012 -0.00005 0.00006 -0.00016 -0.00005 -0.00040 -0.00044 -0.00043 -0.00029 -0.00032 -0.00032 -0.00007 0.00002 0.00005 0.00014 0.00006 -0.00003 -0.00005 -0.00014 -0.00015 -0.00025 -0.00003 -0.00014 0.00007 0.00005 -0.00001 -0.00002 -0.00007 -0.00005 0.00001 0.00003 0.00008 -0.00004 0.00019 0.00006 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 3.67710 2.71408 2.62065 2.62662 2.66548 1.93438 2.56568 2.58141 2.58623 2.58964 2.58892 1.92281 1.92277 2.26044 2.26214 2.67584 2.67575 2.66881 2.86016 2.66887 2.86031 2.68519 2.06854 2.68518 2.06854 2.72087 2.08284 2.09072 2.08696 2.08286 2.08688 2.09074 2.65783 2.69510 2.69031 2.70735 2.64893 2.07306 2.65615 2.06087 2.69084 2.06785 2.68803 2.06891 2.71549 2.08189 2.29682 1.94946 2.03690 2.02594 2.04486 2.11139 2.06545 2.10635 2.05863 2.05642 2.16340 2.04670 2.10997 2.12650 2.04676 2.10961 2.12679 2.10646 2.08954 2.08718 2.10639 2.08964 2.08715 2.09666 2.09323 2.09326 1.93993 1.93285 1.94015 1.88417 1.89610 1.86819 1.93986 1.94002 1.93325 1.89635 1.88418 1.86770 2.06971 2.06492 2.14855 2.10251 1.98099 2.19969 2.03742 2.16517 2.08060 2.12614 2.11644 2.04061 2.04032 2.10672 2.13615 2.10762 2.09045 2.08512 2.08988 2.08177 2.11153 2.09857 2.09653 2.08809 2.11490 2.08482 2.08346 2.07480 2.09930 2.10908 3.14301 3.14648 3.14144 3.14166 1.60535 -1.63646 0.00685 -3.13575 0.00113 -3.14057 -3.14106 0.00043 -3.14047 0.00126 0.00174 -3.13971 3.14112 0.00059 3.14058 -0.00089 -3.14117 0.00031 -3.14104 0.00059 3.14086 -0.00077 0.00020 -3.14143 3.03783 -0.11066 0.00312 3.13781 -3.03771 0.11134 -0.00287 -3.13700 -0.00107 -3.13929 -3.13570 0.00927 3.00298 -1.18585 0.88859 -0.14583 1.94853 -2.26022 0.00057 3.13936 3.13462 -0.00977 -3.00498 -0.89040 1.18361 0.14441 2.25900 -1.95018 -0.00104 -3.13384 3.13718 0.00439 0.00131 3.13410 -3.13749 -0.00469 0.00106 -3.14032 -3.14159 0.00022 3.14159 0.00017 -0.00014 -3.14156 -3.14155 0.00030 0.00019 -3.14114 3.14097 -0.00058 -0.00083 3.14080 -0.00003 -3.14154 3.14139 -0.00012 -0.00006 -3.14146 3.14126 -0.00013 0.00016 -3.14153 -3.14152 -0.00002 -0.00012 3.14157 3.14128 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000026 0.004800 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157701e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 19 19 20 22 22 23 23 24 24 25 25 26 20 9 17 18 19 37 17 18 18 21 21 42 43 27 28 10 11 12 15 13 16 14 29 14 30 27 31 32 33 34 35 36 20 22 23 21 24 38 25 39 26 40 26 41 28 1.9458 1.4362 1.3868 1.3899 1.4105 1.0236 1.3577 1.366 1.3686 1.3703 1.37 1.0175 1.0175 1.1962 1.1971 1.416 1.416 1.4123 1.5135 1.4123 1.5136 1.4209 1.0946 1.4209 1.0946 1.4398 1.1022 1.1064 1.1044 1.1022 1.1043 1.1064 1.4065 1.4262 1.4236 1.4327 1.4017 1.097 1.4056 1.0906 1.4239 1.0943 1.4224 1.0948 1.437 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 9 18 18 19 17 18 21 21 42 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 10 10 10 31 31 32 11 11 11 34 34 35 2 2 4 3 3 4 3 3 22 1 1 17 5 5 6 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 2 3 3 3 4 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 19 37 37 18 21 42 43 43 10 11 11 12 15 15 13 16 16 14 29 29 14 30 30 13 27 27 31 32 33 32 33 33 34 35 36 35 36 36 4 20 20 4 5 5 22 23 23 17 21 21 6 20 20 24 38 38 25 39 39 26 40 40 26 41 41 25 28 28 119.2899 131.5971 111.6989 116.7039 116.0791 117.1586 120.9736 118.3437 120.6827 117.9523 117.8213 123.9539 117.2664 120.8949 121.8375 117.2701 120.8733 121.8551 120.6917 119.7208 119.5873 120.6877 119.7269 119.5852 120.13 119.9343 119.9339 111.1498 110.7438 111.1648 107.9536 108.6376 107.0386 111.1463 111.1573 110.7666 108.653 107.9542 107.0099 118.5891 118.312 123.0989 120.4643 113.4999 126.0358 116.7351 124.0549 119.21 121.8134 121.267 116.9195 116.8968 120.708 122.3952 120.7581 119.7735 119.4683 119.7409 119.2784 120.9807 120.2381 120.123 119.6389 121.1747 119.4499 119.3755 118.8783 120.2814 120.8403 -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 = 0.0001|-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 = 0.0001|-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 A70 A71 A72 7 8 7 27 28 27 14 26 14 8 7 8 -1 -1 -2 180.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 180.2929 180.0621 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 17 17 9 9 19 19 37 37 18 18 37 37 18 18 17 17 21 21 18 18 42 42 43 43 2 2 11 11 2 2 10 10 9 9 15 15 9 9 9 12 12 12 9 9 16 16 9 9 9 13 13 13 10 10 29 29 11 11 30 30 2 2 4 4 3 3 23 23 3 3 22 22 1 1 17 17 19 19 38 38 19 19 39 39 22 22 40 40 23 23 41 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 17 17 18 18 18 18 19 19 19 19 17 17 18 18 18 18 21 21 21 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 11 4 20 4 5 4 5 22 23 22 23 2 20 3 5 3 4 6 20 5 20 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.1575999999997 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089276 0.000000 6.005492 4.776292 0.000000 4.178499 2.356254 2.423236 0.000000 4.142366 4.143800 2.325631 2.455705 0.000000 3.053814 4.782756 4.679165 4.172610 2.353779 0.000000 9.799150 6.756678 8.596253 7.259804 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0.81400 -0.05371 -0.02113 0.16228 1.17439 0.81434 0.77849 0.26062 0.86481 0.86425 0.80322 0.08341 0.16104 0.19185 1.17440 0.81404 0.76815 0.30343 0.81255 0.96297 0.79712 -0.08055 -0.21585 0.19402 1.17418 0.81406 0.71273 0.79992 0.84117 0.86369 0.94257 0.02061 0.05034 0.33365 1.17443 0.81410 0.77810 0.20438 0.85478 0.90891 0.77817 -0.07742 0.08033 0.16610 1.17430 0.81408 0.74749 0.54607 0.92928 0.92036 0.79643 0.12771 0.13916 0.25822 1.17430 0.81400 0.75168 0.54077 0.93598 0.94046 0.77093 -0.00201 0.13530 0.23264 1.17438 0.81400 0.75502 0.54955 0.93259 0.93516 0.75238 0.10708 0.12384 0.22523 1.17438 0.81393 0.75329 0.58394 0.93358 0.94013 0.74370 0.09487 0.13406 0.22942 1.17425 0.81407 0.75368 0.37633 0.87326 0.94065 0.84097 -0.08681 -0.31537 0.21753 1.17453 0.81354 0.78339 0.31094 0.93640 0.83474 0.80068 0.17084 0.19680 0.26355 1.17453 0.81358 0.78411 0.29957 0.96819 0.80080 0.80323 0.15698 0.26765 0.20559 0.51469 0.21354 0.51469 0.21370 0.51161 0.25058 0.50657 0.23937 0.50749 0.23556 0.51153 0.25069 0.50744 0.23499 0.50666 0.23995 0.48477 0.17948 0.51788 0.24544 0.50162 0.17917 0.51472 0.22592 0.51363 0.22370 0.49000 0.18361 0.49071 0.17460 10.7792 4.0444 -0.0107 11.5130 -203.9119 -168.4459 -163.1910 3.8817 -0.1026 0.0519 -25.3957 10.0703 15.3253 3.8817 -0.1026 0.0519 393.4190 222.2641 -2.4223 60.2199 78.8845 0.0079 -59.9396 -29.7717 -5.2445 -1.9921 -11037.2296 -6247.3198 -940.3521 919.5728 -44.0601 -148.9868 53.8373 -32.6234 52.5834 -3091.8853 -1877.6275 -1169.0923 29.7273 -2.8535 97.7242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.1575999999997 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120073 0.000000 6.060708 4.750646 0.000000 4.226225 2.359757 2.392310 0.000000 4.236557 4.157073 2.306916 2.436926 0.000000 3.216747 4.850833 4.641259 4.169082 2.335235 0.000000 9.916052 6.853508 8.652178 7.374790 9.792813 11.378608 0.000000 12.065758 9.426246 6.890028 7.867638 9.157523 11.479125 7.294518 0.000000 4.544272 1.436203 4.971548 2.739787 5.020676 6.118003 5.422489 8.490101 0.000000 5.344339 2.444231 5.395790 3.403401 5.669501 6.855782 4.918372 8.248125 1.416006 0.000000 5.347563 2.442504 5.422659 3.423816 5.692426 6.872621 4.919026 8.263039 1.415954 2.499937 0.000000 6.706018 3.720251 6.188348 4.465295 6.832969 8.192770 3.564072 7.694844 2.414938 1.412278 2.855004 0.000000 6.708546 3.719171 6.211712 4.480846 6.851911 8.206774 3.564954 7.710894 2.414966 2.855075 1.412307 2.462734 0.000000 7.296489 4.218669 6.561630 4.920556 7.357251 8.794689 2.636018 7.409900 2.786502 2.462140 2.462116 1.420931 1.420930 0.000000 5.107476 2.870018 5.516446 3.669703 5.524916 6.506262 6.095299 8.904833 2.548856 1.513516 3.875731 2.557417 4.368270 3.861124 0.000000 5.114016 2.866662 5.568667 3.707163 5.571633 6.541484 6.096742 8.932236 2.548612 3.875627 1.513598 4.368269 2.557732 3.861330 5.092141 0.000000 2.941050 1.386786 3.600031 1.357689 2.770291 3.697516 7.708344 9.126598 2.436115 3.293927 3.306880 4.575788 4.585099 5.104442 3.437931 3.462383 0.000000 4.672512 3.584722 1.389922 1.366022 1.368569 3.576063 8.526983 7.930872 4.105589 4.689055 4.713391 5.715646 5.735555 6.176744 4.745851 4.793573 2.310838 0.000000 7.114840 5.261933 1.410515 3.021411 3.685690 6.018099 7.849355 5.482271 5.089410 5.341932 5.367712 5.826949 5.850549 6.067548 5.651257 5.699663 4.372677 2.554320 0.000000 1.945829 2.398215 4.115033 2.430436 2.436317 2.456165 9.079773 10.290337 3.715132 4.534661 4.547162 5.882174 5.891762 6.458651 4.397186 4.422670 1.406467 2.726695 5.192435 0.000000 2.955130 3.687983 3.565574 2.800030 1.370337 1.370005 10.038175 10.265666 4.855671 5.598366 5.616313 6.898715 6.913206 7.473948 5.369113 5.406235 2.419791 2.337279 4.870467 1.432708 0.000000 8.424018 6.687518 2.415269 4.424440 4.674027 6.982498 8.703064 4.908492 6.482619 6.660967 6.688221 7.018011 7.043819 7.203350 6.928166 6.980302 5.763960 3.768352 1.426190 6.482652 5.974107 0.000000 7.166291 4.778686 2.503051 2.947433 4.467248 6.704991 6.428996 4.926308 4.244426 4.379257 4.399771 4.623401 4.642868 4.751318 4.941721 4.977707 4.243813 3.133618 1.423635 5.364405 5.419385 2.458138 0.000000 9.569241 7.529164 3.713191 5.421617 6.011666 8.337380 8.361919 3.568406 7.082235 7.126899 7.151908 7.213624 7.238296 7.269144 7.512248 7.559453 6.779195 4.993969 2.458389 7.650595 7.272906 1.401739 2.838065 0.000000 8.486174 5.902344 3.765672 4.301661 5.851027 8.106858 5.961134 3.580236 5.116745 5.062907 5.080074 4.918193 4.935931 4.853399 5.734678 5.764665 5.546467 4.532225 2.446993 6.731066 6.824975 2.817020 1.405591 2.450975 0.000000 9.613506 7.205870 4.256502 5.387335 6.526045 8.851627 7.048647 2.634073 6.507607 6.442609 6.462931 6.286684 6.307529 6.217696 6.999652 7.036798 6.703111 5.320023 2.848205 7.774451 7.657300 2.450065 2.463513 1.423940 1.422425 0.000000 8.726170 5.657719 7.661426 6.242445 8.672752 10.202581 1.196211 7.228127 4.226292 3.774037 3.774030 2.476670 2.476665 1.439808 5.033843 5.034159 6.523391 7.436392 6.973452 7.889010 8.869146 7.948914 5.575935 7.774099 5.326233 6.553517 0.000000 10.939614 8.385768 5.693174 6.724853 7.961241 10.284361 7.059761 1.197110 7.537673 7.363528 7.380876 6.964460 6.982845 6.764831 7.985651 8.017409 8.007456 6.741657 4.285176 9.137726 9.077950 3.762946 3.777431 2.481135 2.486737 1.436971 6.801226 0.000000 7.464960 4.610707 6.793517 5.245070 7.527075 8.904048 3.536564 7.747612 3.414692 2.173840 3.949542 1.094625 3.451060 2.180181 2.773707 5.462878 5.403919 6.413173 6.351275 6.663723 7.631725 7.443470 5.150327 7.534225 5.283280 6.558288 2.696158 7.108546 0.000000 7.469034 4.609199 6.830891 5.268336 7.557322 8.926758 3.538095 7.775456 3.414742 3.949613 2.173933 3.451048 1.094627 2.180160 5.462880 2.774260 5.417808 6.444358 6.389253 6.678655 7.654797 7.486152 5.180929 7.575629 5.312147 6.593263 2.696115 7.140042 4.349461 0.000000 6.100530 3.946751 6.297272 4.654817 6.473781 7.482824 5.949431 8.989301 3.459422 2.170101 4.666032 2.666663 4.890792 4.082738 1.102190 5.997458 4.528198 5.666080 6.286948 5.461498 6.378116 7.464310 5.502594 7.911772 6.098477 7.309079 5.017993 8.161122 2.426768 5.964517 0.000000 5.013478 3.002341 4.647649 3.085965 4.712212 5.859025 6.705681 8.495622 2.921165 2.168160 4.254321 3.232611 4.863092 4.460498 1.106353 5.339608 3.092073 3.950404 4.860824 3.986250 4.715931 6.096301 4.354829 6.775164 5.264906 6.427521 5.645297 7.510133 3.456204 5.937793 1.786225 0.000000 4.388024 2.694821 6.021241 3.995718 5.599565 6.176637 6.845798 9.952650 2.815052 2.171947 4.181534 3.336663 4.869395 4.539594 1.104373 5.217909 3.384206 5.048901 6.367056 4.071998 5.174659 7.690136 5.780633 8.391974 6.689411 7.961796 5.764743 9.004949 3.621886 5.944096 1.792336 1.777550 0.000000 6.108193 3.943680 6.357697 4.693923 6.526653 7.523614 5.951462 9.024616 3.459336 4.666150 2.170141 4.891021 2.666971 4.083096 5.997634 1.102204 4.552942 5.719001 6.344254 5.488928 6.419691 7.528039 5.544960 7.970674 6.135271 7.355649 5.018486 8.201679 5.964790 2.427280 6.825364 6.305900 6.170474 0.000000 4.396363 2.691864 6.069982 4.030993 5.646657 6.214703 6.846750 9.977440 2.815153 4.181743 2.171891 4.869530 3.336513 4.539606 5.218295 1.104327 3.409921 5.094710 6.410782 4.100437 5.214156 7.737850 5.811983 8.434849 6.715543 7.994923 5.764743 9.033466 5.944233 3.621722 6.170429 5.525747 5.107675 1.792484 0.000000 5.019002 2.997819 4.712421 3.131968 4.768818 5.898890 6.707775 8.526730 2.920372 4.253656 2.168528 4.862881 3.233692 4.461057 5.338933 1.106364 3.119447 4.009889 4.920021 4.014435 4.759131 6.158792 4.398043 6.830665 5.299849 6.470700 5.646190 7.546452 5.937539 3.457955 6.305375 5.358017 5.524331 1.786252 1.777193 0.000000 6.469847 5.571720 1.023638 3.253771 2.333982 4.533238 9.656029 7.358451 5.924848 6.359996 6.387822 7.190590 7.215117 7.585249 6.369924 6.425179 4.318717 2.007935 2.082082 4.559568 3.702396 2.537673 3.391370 3.937082 4.529075 4.766603 8.677918 6.176679 7.768979 7.808854 7.138786 5.439880 6.812292 7.203944 6.864893 5.507487 0.000000 8.652751 7.271965 2.623568 4.929233 4.618228 6.816135 9.782609 5.724402 7.245730 7.481286 7.510528 7.957127 7.984530 8.199016 7.628290 7.685406 6.203958 4.004346 2.188904 6.712443 5.979812 1.097019 3.452982 2.163626 3.914039 3.441383 9.002418 4.642533 8.391254 8.436863 8.199681 6.719227 8.309680 8.269760 8.362931 6.787477 2.293296 0.000000 6.330181 3.751455 2.755439 2.228007 4.231953 6.296452 5.896825 5.751390 3.153887 3.366128 3.382569 3.732662 3.747579 3.911771 4.049732 4.076613 3.389983 2.866616 2.175927 4.639828 4.948727 3.443991 1.090568 3.928574 2.177874 3.455261 4.920317 4.662248 4.388622 4.410817 4.707417 3.588488 4.843342 4.737627 4.866367 3.620527 3.763067 4.351135 0.000000 10.554663 8.605292 4.582997 6.456809 6.834066 9.127599 9.231513 3.545585 8.176460 8.202577 8.228453 8.255355 8.281015 8.294516 8.548748 8.598193 7.813331 5.923434 3.449882 8.621254 8.142017 2.168372 3.932321 1.094257 3.443620 2.183145 8.719703 2.705244 8.527232 8.570783 8.908273 7.784383 9.434098 8.970654 9.479524 7.841986 4.621943 2.490587 5.022831 0.000000 8.761946 5.943464 4.661100 4.733179 6.585427 8.755045 4.919775 3.562464 4.934068 4.761327 4.771766 4.331240 4.342862 4.105149 5.597831 5.615242 5.842328 5.226613 3.437561 7.135552 7.425773 3.911836 2.165070 3.442604 1.094821 2.179388 4.374803 2.710599 4.640908 4.659782 5.857712 5.326119 6.594468 5.879125 6.609504 5.346088 5.502953 5.008853 2.505309 4.348069 0.000000 2.750250 5.019054 5.571347 4.796150 3.271850 1.017499 11.762031 12.344914 6.386411 7.145462 7.158595 8.521918 8.532851 9.140771 6.754382 6.781924 4.066359 4.414079 6.920501 2.682529 2.084950 7.944217 7.503274 9.282023 8.908817 9.729955 10.571526 11.154987 9.239162 9.256958 7.728190 6.226669 6.265664 7.760359 6.296263 6.256729 5.527344 7.816257 6.995686 10.099670 9.488355 0.000000 4.231291 5.720084 4.675864 4.713211 2.494461 1.017494 12.051851 11.565040 6.913779 7.615949 7.635210 8.917437 8.933791 9.511976 7.246678 7.286899 4.477839 3.855936 6.085853 3.361532 2.058109 6.873791 6.958603 8.264497 8.334809 8.932119 10.893398 10.368483 9.602797 9.629544 8.189647 6.501768 6.999080 8.236965 7.041708 6.547748 4.344840 6.550288 6.700079 8.961221 9.079509 1.768386 0.000000 0.1896253 0.0978779 0.0697232 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= 300 301 301 301 302 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19503 NPrTT= 100746 LenC2= 16522 LenP2D= 50931. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.96D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 301 302 302 302 302 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1186.30212938285 -1186.35317413919 -0.051044756337 -1186.57712221879 -0.223948079600 -1186.51735301210 0.059769206686 -1186.68246997198 -0.165116959881 -1186.69168046271 -0.009210490727 -1186.69258447119 -0.000904008485 -1186.69267818268 -0.000093711488 -1186.69269964476 -0.000021462078 -1186.69270265510 -0.000003010342 -1186.69270279306 -0.000000137964 -1186.69270281670 -0.000000023632 -1186.69270281791 -0.000000001211 -1186.69270281810 -0.000000000187 -1186.69270281810 -0.000000000008 -1186.69270281813 -0.000000000026 -1186.69270282 16 1.172981316515e+03 -7.477620450812e+03 2.757178148156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312531 IEndB= 312531 NGot= 402653184 MDV= 402454326 LenX= 402454326 LenY= 402357164 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. Fock matrices will be formed incrementally for 20 cycles. 4.24085523e+00 1.59119795e+00 -4.20732091e-03 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 35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023060708 -0.026693893 0.000584843 -0.002766994 -0.011642310 0.000113563 -0.006021141 -0.008555602 0.000130256 0.004761816 0.007619980 -0.000088722 -0.003764322 -0.007162439 0.000099696 -0.001996024 0.008276168 -0.000146446 -0.080353481 -0.039292869 0.000426524 -0.089269390 -0.004733084 -0.000432888 -0.000836538 -0.003686861 0.000159706 -0.001116681 -0.002847248 0.001794575 -0.001123312 -0.002954708 -0.001845866 0.001042768 0.001117226 -0.006314054 0.001011705 0.001181325 0.006263296 -0.015226979 -0.006312298 0.000109194 0.010208431 0.003191054 -0.011608694 0.010368406 0.003346657 0.011536303 0.001943899 0.023308857 -0.000453743 0.016371763 -0.002042072 0.000099600 0.021989676 0.012236128 -0.000097305 -0.018332251 0.020024587 -0.000460786 -0.009089962 0.009768962 -0.000221056 0.000618519 0.000166918 0.000009715 0.005401957 -0.018355027 0.000357423 -0.002975090 0.010439923 -0.000202060 -0.002664299 -0.006374782 0.000088970 -0.012633311 -0.001364678 -0.000048530 0.075154211 0.036379787 -0.000397114 0.080960499 0.004542742 0.000387243 -0.001168765 -0.000838639 -0.002024928 -0.001176289 -0.000814755 0.002038831 -0.003216057 -0.002070075 -0.001346771 -0.000231203 0.002921521 -0.000826594 0.000680324 0.000200589 0.000610930 -0.003191537 -0.002053914 0.001419752 0.000544221 0.000184234 -0.000614278 -0.000314114 0.003003131 0.000864643 0.001224746 -0.009724921 0.000167759 0.003338196 0.003787017 -0.000053527 0.000676654 0.006559332 -0.000094932 -0.001281300 0.000925190 -0.000023821 -0.000731865 -0.000809405 0.000018035 0.003988950 -0.008114166 0.000167055 -0.003866541 0.007262418 -0.000145793 0.089269390 0.016611992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.70978503825 -1186.70980315903 -0.000018120775 -1186.70980316857 -0.000000009540 -1186.70980327179 -0.000000103226 -1186.70980334016 -0.000000068371 -1186.70980334948 -0.000000009315 -1186.70980334961 -0.000000000132 -1186.70980334963 -0.000000000020 -1186.70980334962 0.000000000007 -1186.70980335 9 1.172079694450e+03 -7.435916532412e+03 2.736811479639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312531 IEndB= 312531 NGot= 402653184 MDV= 402454326 LenX= 402454326 LenY= 402357164 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834800 -14.065033 -14.047750 -14.027197 -14.023815 -14.020156 -14.011033 -10.039040 -10.037461 -10.027036 -9.989871 -9.981908 -9.979593 -9.961911 -9.952557 -9.951503 -9.946947 -9.946905 -9.944428 -9.936193 -9.936174 -9.935828 -9.932437 -9.932034 -9.919884 -9.909744 -9.909708 -1.027462 -0.958783 -0.903889 -0.876315 -0.842566 -0.833576 -0.828987 -0.813784 -0.797931 -0.790463 -0.740216 -0.738166 -0.726271 -0.702752 -0.699900 -0.659545 -0.643411 -0.637424 -0.632687 -0.601518 -0.589383 -0.575645 -0.554720 -0.551625 -0.535814 -0.513336 -0.509755 -0.492813 -0.489760 -0.472592 -0.467565 -0.455516 -0.438062 -0.426572 -0.424961 -0.412693 -0.410601 -0.401693 -0.397460 -0.391616 -0.389438 -0.387133 -0.384773 -0.372610 -0.371766 -0.366925 -0.356218 -0.354824 -0.353666 -0.340839 -0.336005 -0.333104 -0.320113 -0.304388 -0.302892 -0.298954 -0.297709 -0.294052 -0.293541 -0.287618 -0.285900 -0.278061 -0.253198 -0.250931 -0.244052 -0.239861 -0.235226 -0.229000 -0.204220 -0.089143 -0.087784 -0.071496 -0.069883 -0.060399 -0.058497 -0.047041 -0.017788 -0.010662 0.013315 0.018889 0.028394 0.029328 0.032678 0.044499 0.047687 0.064070 0.064842 0.070090 0.080305 0.088256 0.094037 0.097152 0.099682 0.105125 0.106123 0.114735 0.121868 0.125723 0.132393 0.138695 0.141742 0.146360 0.149343 0.155577 0.155840 0.167467 0.167653 0.174885 0.178847 0.182568 0.189726 0.195624 0.202807 0.211605 0.213740 0.227985 0.229878 0.237522 0.244454 0.244797 0.250461 0.253879 0.254388 0.261269 0.263714 0.268683 0.275597 0.277373 0.282644 0.284584 0.288229 0.288359 0.296447 0.312390 0.313957 0.317735 0.326972 0.331617 0.331747 0.336697 0.337652 0.343774 0.349396 0.356171 0.364589 0.367566 0.369343 0.369710 0.373047 0.378023 0.381928 0.382069 0.390655 0.395669 0.396175 0.400088 0.404686 0.407980 0.412398 0.416244 0.416783 0.427012 0.435135 0.442165 0.443205 0.451970 0.452204 0.454617 0.458128 0.461194 0.474548 0.475496 0.485298 0.486654 0.489726 0.504460 0.505332 0.519410 0.524172 0.534459 0.539805 0.556702 0.559428 0.563856 0.572064 0.601926 0.604771 0.606076 0.620130 0.620853 0.633161 0.634330 0.642871 0.650394 0.659940 0.661372 0.665583 0.682479 0.695044 0.704120 0.718491 0.748844 0.755190 0.771424 0.780156 0.801913 0.804421 0.819368 0.829353 0.845304 0.852751 0.858256 0.867392 0.891442 0.898414 0.908028 0.919487 0.920510 0.928890 0.936610 0.959425 0.973953 0.997010 0.998878 1.018795 1.030314 1.042706 1.047388 1.054055 1.071125 1.077177 1.086350 1.087613 1.101433 1.104860 1.111459 1.138034 1.162730 1.176981 1.184967 1.196653 1.214368 1.283777 1.294445 1.300557 1.307271 1.330844 1.340956 1.365861 1.381654 1.409815 1.424361 1.486377 1.493867 1.549835 1.829295 8.203023 22.251050 22.277045 22.334306 22.428358 22.498046 22.513572 22.516415 22.554828 22.577970 22.587870 22.612050 22.620717 22.632148 22.653737 22.660721 22.694372 22.703285 22.705302 22.765562 22.777781 31.446889 31.468159 31.480318 31.489958 31.530376 31.551111 41.564796 29.114703 22.044401 22.045493 22.044027 22.045411 22.048136 22.048190 15.955855 15.957341 15.957182 15.954881 15.956972 15.955063 15.955099 15.947371 15.955306 15.953857 15.955273 15.947762 15.952971 15.954630 15.954902 15.954431 15.954542 15.953659 15.955440 15.955495 2.482273 1.881165 1.890973 1.991580 2.138029 2.134010 2.030106 1.692275 1.613422 1.037323 1.526066 1.599057 1.686950 1.619048 1.653964 1.596631 1.498596 1.651160 1.675755 1.604509 1.725848 1.608030 1.470482 1.491233 1.722799 1.298536 1.602933 1.383059 1.640707 1.281528 1.785188 1.626425 1.172707 1.316945 1.435706 1.301411 1.379200 1.201496 1.212519 1.278762 1.280942 1.209266 0.962926 1.605406 1.471180 1.623828 1.123041 1.079063 1.173224 1.695814 1.400284 1.373653 1.249498 1.927983 1.395465 1.503327 1.953885 1.093867 1.650419 1.492134 1.103204 1.673912 1.709612 1.224418 1.195755 1.646890 1.704362 1.529316 1.570367 1.606137 1.651489 1.924922 1.520766 1.444351 1.475222 1.866402 1.879840 1.869876 0.886179 1.646364 1.408694 0.369055 1.797444 1.078688 1.309693 2.228259 1.220586 1.366506 1.219363 1.667509 1.811544 1.117516 1.313240 1.613245 1.354593 1.418541 1.113386 1.203995 1.642885 1.621293 1.484539 1.659270 1.109195 1.599830 1.207652 1.299422 1.700300 1.401399 1.434443 1.762410 1.836630 1.148970 1.774147 1.021208 1.319442 1.892280 1.261858 1.883529 1.066734 1.874515 1.550758 1.422503 1.505734 1.322286 1.577454 1.382639 1.423853 1.603434 1.712835 1.708570 1.326943 1.343227 1.314093 1.621186 1.334921 1.662226 2.005117 1.604421 1.726804 2.655227 1.686940 2.207792 1.858391 1.538749 2.021150 1.968475 2.060710 1.824915 1.607907 1.616368 1.735939 2.151146 1.766844 1.575525 1.664336 2.020110 1.686646 2.003627 2.124020 1.635877 2.325065 2.329712 2.220964 1.791729 1.710633 1.634722 1.852820 1.709081 1.561695 1.598648 1.789820 1.985151 1.893258 1.751439 2.363021 2.095845 1.736669 2.426695 1.803354 3.470606 2.468549 2.275165 2.026861 2.868289 2.375312 3.187773 2.917000 2.030175 2.071541 2.272133 2.104306 2.291496 1.970905 2.370580 2.478903 2.148117 2.070748 2.071477 2.227977 2.222456 2.028691 2.317046 2.304929 2.160478 2.524534 2.118669 2.722894 2.853580 2.893659 2.746587 3.752777 2.758211 3.045928 2.868068 2.800851 3.302702 3.116920 2.978595 2.881062 2.943357 2.898024 3.043466 2.917091 2.872775 3.008433 3.055927 2.829821 2.925025 2.958421 2.868813 3.119304 2.776698 2.897864 2.694758 2.651045 2.868496 2.694403 2.912592 2.669836 2.824415 2.782664 3.117765 2.734246 2.975793 3.169388 2.689702 3.660550 3.792722 3.414582 3.165774 3.192249 3.464304 4.079189 3.279815 3.845069 5.490000 3.582697 57.409292 57.411276 57.405324 57.398420 57.416835 57.413817 57.402395 57.406121 57.415495 57.403132 57.404955 57.393040 57.397362 57.392948 57.389040 57.374659 57.397426 57.396549 57.382285 57.384992 80.069641 80.071989 80.059283 80.060083 80.073344 80.070034 105.839324 1.172079694450D+03 PT12225.300S 2017-10-21T20:17:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.041519 -0.279861 -0.425949 -0.141214 -0.138906 -0.632066 0.008526 0.000640 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.21478 0.79722 1.09207 1.19993 1.36363 0.30840 0.38505 0.54820 0.02116 0.01714 0.02471 1.13226 0.85940 0.93771 0.91997 1.10233 1.04513 1.30758 0.28920 0.24242 0.45304 1.15907 0.83119 0.82073 0.74344 0.97017 0.99062 1.17687 0.07616 0.18297 0.46239 1.15959 0.83040 0.87224 0.73408 1.09567 0.93251 0.95225 0.25525 -0.05690 0.33707 1.15963 0.83045 0.87501 0.73525 0.90211 1.11333 0.94847 -0.08147 0.32663 0.32767 1.15905 0.83132 0.81905 0.75130 0.96713 0.99522 1.19548 0.16667 0.21697 0.52659 1.16045 0.82962 0.95360 0.76862 1.01919 0.87190 0.80868 0.16985 0.21619 0.21881 1.16044 0.82963 0.95238 0.76624 1.06281 0.80694 0.83298 0.16050 0.21934 0.23510 1.17443 0.81374 0.76768 0.39985 0.73039 0.83437 0.96435 0.05275 0.17861 -0.00097 1.17439 0.81390 0.75803 0.38703 0.89152 0.78920 0.90475 -0.08400 0.14068 -0.15406 1.17439 0.81390 0.75804 0.38766 0.89132 0.78940 0.90475 -0.08443 0.14080 -0.15351 1.17438 0.81393 0.75016 0.60436 0.88864 0.79502 0.92948 0.18111 0.22518 0.21151 1.17438 0.81393 0.75018 0.60422 0.88894 0.79465 0.92956 0.18138 0.22459 0.21161 1.17430 0.81406 0.75553 0.37617 0.85910 0.83144 0.93943 -0.03353 0.15871 -0.30199 1.17416 0.81429 0.72130 0.74257 0.93161 0.93291 0.87614 0.22276 0.22362 0.17110 1.17417 0.81429 0.72138 0.74194 0.93218 0.93211 0.87617 0.22317 0.22301 0.17092 1.17441 0.81399 0.78492 0.19498 0.92826 0.79153 0.81020 -0.03740 -0.01717 0.17291 1.17435 0.81433 0.77947 0.24138 0.87139 0.87311 0.80950 0.08648 0.16256 0.18767 1.17440 0.81408 0.76726 0.31277 0.81491 0.95905 0.79291 -0.07829 -0.20683 0.19457 1.17427 0.81408 0.71366 0.79526 0.81747 0.84635 0.93640 0.05362 0.05333 0.31881 1.17443 0.81410 0.77896 0.21454 0.85903 0.90664 0.77874 -0.07795 0.06666 0.16933 1.17433 0.81410 0.74677 0.55392 0.92269 0.91348 0.79595 0.12385 0.13323 0.26172 1.17433 0.81402 0.75219 0.54865 0.92895 0.93491 0.76907 0.00709 0.13706 0.23775 1.17441 0.81402 0.75541 0.55838 0.92472 0.93051 0.74819 0.10178 0.12183 0.22815 1.17441 0.81395 0.75381 0.58947 0.92626 0.93475 0.73993 0.09147 0.12701 0.23182 1.17428 0.81411 0.75235 0.39361 0.86635 0.93187 0.83769 -0.09725 -0.29921 0.22261 1.17459 0.81362 0.78613 0.33971 0.92364 0.82132 0.78656 0.15610 0.19951 0.26975 1.17459 0.81365 0.78688 0.33072 0.95502 0.78579 0.78946 0.13858 0.27314 0.21353 0.51301 0.21984 0.51302 0.21985 0.51071 0.25783 0.50639 0.24245 0.50573 0.23964 0.51071 0.25816 0.50572 0.23937 0.50640 0.24312 0.48979 0.17594 0.51457 0.25472 0.50518 0.17758 0.51338 0.22949 0.51247 0.22814 0.48578 0.18050 0.48627 0.17646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.027715 -0.289036 -0.413601 -0.112162 -0.137085 -0.628765 -0.016893 -0.026365 0.084806 0.378586 0.377688 -0.573763 -0.573421 0.426783 -0.810464 -0.809338 0.383367 -0.000227 0.455181 -0.523243 0.315527 -0.440050 -0.304028 -0.357403 -0.382893 0.403589 -0.270923 -0.261355 0.267150 0.267125 0.231455 0.251164 0.254633 0.231130 0.254908 0.250481 0.334269 0.230708 0.317239 0.257133 0.259388 0.333721 0.337268 0.00000 4.35727945e+00 1.65381651e+00 -1.22100738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0751 4.2036 -0.0310 11.8460 -206.6472 -168.7589 -163.8538 5.9889 -0.2359 -0.1390 -26.8939 10.9944 15.8995 5.9889 -0.2359 -0.1390 397.7047 226.3226 -2.4667 73.9040 78.8486 -0.8184 -58.7384 -29.8924 -5.3855 -1.3740 -11413.5921 -6457.2671 -957.5600 988.9952 -39.7684 -127.0579 48.7850 -28.1111 51.7080 -3163.7382 -1917.2012 -1206.9799 23.9256 -3.5033 105.7318 0 -1186.7098033 3.664E-9 4.5E-5 -19.9949419,8.1740572,11.8208847,4.4525994,-0.1753585,-0.1033132 C01 [X(C20H15Br1N6O1)] 4.3572794 1.6538165 -0.0122101 @ 0.000013887 0.000023178 0.000001230 0.000074978 -0.000000351 -0.000029297 -0.000030848 0.000034779 -0.000026413 -0.000033765 -0.000028952 -0.000043622 -0.000074485 0.000009019 -0.000030947 -0.000019766 -0.000023935 0.000003256 0.000172597 0.000074324 0.000038210 0.000187158 -0.000008799 -0.000030837 -0.000055527 -0.000025255 0.000002691 0.000000246 -0.000017042 0.000023468 0.000004574 -0.000005712 -0.000015171 0.000000737 -0.000009535 -0.000022201 0.000000608 -0.000009536 0.000013527 0.000021362 0.000030251 0.000052980 -0.000000990 0.000017331 -0.000002631 0.000000147 0.000010277 0.000000957 -0.000005261 0.000084748 0.000016818 0.000016873 0.000026486 0.000120101 -0.000006094 0.000022075 -0.000018057 0.000023134 -0.000011026 0.000009428 0.000082498 -0.000057294 -0.000023839 0.000053626 0.000003254 0.000002258 -0.000029857 -0.000024284 0.000003703 -0.000045694 -0.000034898 -0.000000001 0.000060101 -0.000036396 -0.000001841 -0.000006904 0.000030179 -0.000027078 -0.000206573 -0.000091194 -0.000080596 -0.000206921 0.000025819 0.000060722 -0.000003116 0.000002610 0.000004134 -0.000000582 0.000004317 -0.000003226 0.000001435 -0.000005116 -0.000002956 0.000001829 0.000012268 0.000000089 0.000001138 -0.000006650 0.000002641 0.000001361 -0.000004018 0.000003781 0.000000856 -0.000004763 -0.000001031 0.000002816 0.000016229 0.000001433 0.000000495 -0.000023642 -0.000001241 -0.000005386 0.000000925 0.000000097 -0.000000593 0.000006751 0.000000851 0.000000369 0.000008503 -0.000000994 -0.000009280 0.000003393 0.000000332 0.000026651 -0.000008146 0.000000382 -0.000007835 -0.000010176 -0.000001111 420.1575999999997 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000193962 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H15BrN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.1575999999997 0 1 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28553.inp" -scrdir="/scratch/" chk=000193962-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 000193962 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 79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000057 0.081162 0.024403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.153206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2340.3155660711 311 727 311 96 96 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.1575999999997 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120073 0.000000 6.060708 4.750646 0.000000 4.226225 2.359757 2.392310 0.000000 4.236556 4.157073 2.306916 2.436926 0.000000 3.216746 4.850833 4.641259 4.169082 2.335235 0.000000 9.916052 6.853508 8.652178 7.374790 9.792813 11.378608 0.000000 12.065758 9.426246 6.890028 7.867638 9.157523 11.479125 7.294518 0.000000 4.544272 1.436203 4.971547 2.739787 5.020676 6.118003 5.422489 8.490101 0.000000 5.344339 2.444230 5.395790 3.403401 5.669501 6.855782 4.918373 8.248126 1.416006 0.000000 5.347562 2.442504 5.422658 3.423815 5.692425 6.872620 4.919027 8.263039 1.415954 2.499938 0.000000 6.706018 3.720251 6.188347 4.465295 6.832968 8.192769 3.564072 7.694844 2.414938 1.412279 2.855005 0.000000 6.708546 3.719171 6.211712 4.480845 6.851910 8.206774 3.564954 7.710895 2.414966 2.855074 1.412307 2.462733 0.000000 7.296489 4.218669 6.561629 4.920555 7.357251 8.794689 2.636019 7.409900 2.786502 2.462141 2.462117 1.420930 1.420930 0.000000 5.107476 2.870019 5.516446 3.669704 5.524916 6.506261 6.095300 8.904834 2.548857 1.513517 3.875732 2.557418 4.368270 3.861125 0.000000 5.114016 2.866661 5.568666 3.707163 5.571633 6.541484 6.096743 8.932237 2.548611 3.875627 1.513597 4.368268 2.557732 3.861330 5.092142 0.000000 2.941050 1.386787 3.600031 1.357689 2.770291 3.697516 7.708344 9.126598 2.436115 3.293926 3.306879 4.575787 4.585098 5.104442 3.437931 3.462383 0.000000 4.672512 3.584722 1.389922 1.366022 1.368568 3.576063 8.526983 7.930872 4.105589 4.689054 4.713390 5.715646 5.735555 6.176743 4.745851 4.793573 2.310838 0.000000 7.114840 5.261933 1.410515 3.021411 3.685690 6.018099 7.849355 5.482271 5.089410 5.341932 5.367712 5.826949 5.850549 6.067548 5.651258 5.699663 4.372677 2.554320 0.000000 1.945829 2.398215 4.115033 2.430436 2.436317 2.456164 9.079774 10.290337 3.715133 4.534661 4.547161 5.882174 5.891762 6.458651 4.397187 4.422670 1.406467 2.726695 5.192435 0.000000 2.955130 3.687983 3.565574 2.800030 1.370337 1.370005 10.038175 10.265666 4.855671 5.598365 5.616312 6.898715 6.913205 7.473947 5.369113 5.406235 2.419791 2.337279 4.870467 1.432708 0.000000 8.424018 6.687518 2.415269 4.424440 4.674027 6.982498 8.703064 4.908492 6.482619 6.660967 6.688221 7.018011 7.043818 7.203349 6.928167 6.980302 5.763960 3.768352 1.426189 6.482651 5.974107 0.000000 7.166291 4.778687 2.503050 2.947433 4.467247 6.704991 6.428996 4.926308 4.244426 4.379257 4.399771 4.623401 4.642868 4.751318 4.941722 4.977707 4.243812 3.133618 1.423635 5.364405 5.419384 2.458138 0.000000 9.569241 7.529165 3.713191 5.421617 6.011666 8.337381 8.361919 3.568406 7.082234 7.126900 7.151908 7.213624 7.238295 7.269143 7.512249 7.559453 6.779195 4.993969 2.458389 7.650595 7.272906 1.401740 2.838065 0.000000 8.486174 5.902345 3.765672 4.301661 5.851027 8.106858 5.961134 3.580236 5.116745 5.062907 5.080074 4.918193 4.935931 4.853398 5.734679 5.764665 5.546467 4.532226 2.446994 6.731066 6.824975 2.817021 1.405592 2.450976 0.000000 9.613506 7.205870 4.256501 5.387335 6.526045 8.851627 7.048647 2.634073 6.507607 6.442609 6.462931 6.286683 6.307529 6.217696 6.999653 7.036798 6.703111 5.320022 2.848205 7.774451 7.657299 2.450065 2.463513 1.423940 1.422425 0.000000 8.726170 5.657720 7.661426 6.242445 8.672752 10.202581 1.196211 7.228127 4.226292 3.774038 3.774031 2.476669 2.476665 1.439808 5.033844 5.034159 6.523391 7.436392 6.973453 7.889011 8.869146 7.948914 5.575935 7.774099 5.326233 6.553517 0.000000 10.939614 8.385768 5.693173 6.724853 7.961241 10.284360 7.059762 1.197111 7.537673 7.363528 7.380876 6.964460 6.982846 6.764831 7.985652 8.017409 8.007456 6.741656 4.285176 9.137726 9.077950 3.762945 3.777431 2.481134 2.486737 1.436971 6.801227 0.000000 7.464959 4.610706 6.793516 5.245069 7.527074 8.904048 3.536564 7.747612 3.414691 2.173840 3.949542 1.094625 3.451059 2.180181 2.773707 5.462878 5.403918 6.413172 6.351275 6.663723 7.631724 7.443469 5.150327 7.534225 5.283280 6.558288 2.696158 7.108546 0.000000 7.469034 4.609199 6.830891 5.268335 7.557321 8.926758 3.538096 7.775456 3.414742 3.949614 2.173934 3.451048 1.094628 2.180160 5.462881 2.774260 5.417808 6.444358 6.389253 6.678655 7.654797 7.486151 5.180929 7.575628 5.312147 6.593262 2.696116 7.140042 4.349461 0.000000 6.100530 3.946751 6.297272 4.654817 6.473781 7.482824 5.949431 8.989300 3.459423 2.170102 4.666032 2.666664 4.890792 4.082738 1.102190 5.997458 4.528197 5.666080 6.286948 5.461498 6.378116 7.464309 5.502594 7.911772 6.098477 7.309079 5.017994 8.161122 2.426768 5.964518 0.000000 5.013477 3.002341 4.647649 3.085965 4.712211 5.859024 6.705682 8.495623 2.921166 2.168160 4.254322 3.232612 4.863092 4.460499 1.106354 5.339608 3.092072 3.950403 4.860824 3.986251 4.715930 6.096301 4.354830 6.775165 5.264907 6.427522 5.645298 7.510134 3.456204 5.937794 1.786225 0.000000 4.388024 2.694821 6.021241 3.995719 5.599565 6.176636 6.845799 9.952650 2.815053 2.171947 4.181534 3.336663 4.869395 4.539595 1.104372 5.217909 3.384206 5.048902 6.367057 4.071999 5.174659 7.690136 5.780634 8.391975 6.689412 7.961797 5.764744 9.004950 3.621885 5.944097 1.792337 1.777550 0.000000 6.108193 3.943679 6.357696 4.693922 6.526652 7.523614 5.951462 9.024616 3.459335 4.666150 2.170140 4.891021 2.666971 4.083096 5.997634 1.102204 4.552942 5.719000 6.344253 5.488927 6.419690 7.528038 5.544959 7.970673 6.135270 7.355648 5.018486 8.201678 5.964789 2.427279 6.825364 6.305900 6.170474 0.000000 4.396363 2.691863 6.069982 4.030993 5.646656 6.214702 6.846750 9.977440 2.815153 4.181743 2.171891 4.869530 3.336514 4.539607 5.218296 1.104327 3.409921 5.094710 6.410782 4.100437 5.214156 7.737849 5.811983 8.434849 6.715543 7.994922 5.764743 9.033466 5.944233 3.621722 6.170430 5.525748 5.107676 1.792483 0.000000 5.019002 2.997818 4.712421 3.131968 4.768817 5.898890 6.707776 8.526731 2.920371 4.253656 2.168527 4.862881 3.233692 4.461058 5.338934 1.106364 3.119447 4.009889 4.920021 4.014435 4.759131 6.158792 4.398043 6.830665 5.299849 6.470700 5.646191 7.546453 5.937539 3.457955 6.305375 5.358018 5.524331 1.786251 1.777192 0.000000 6.469847 5.571720 1.023638 3.253771 2.333982 4.533238 9.656029 7.358451 5.924848 6.359996 6.387822 7.190590 7.215116 7.585248 6.369925 6.425179 4.318716 2.007935 2.082082 4.559568 3.702396 2.537672 3.391370 3.937082 4.529075 4.766603 8.677918 6.176678 7.768978 7.808853 7.138786 5.439880 6.812292 7.203943 6.864893 5.507487 0.000000 8.652750 7.271964 2.623567 4.929232 4.618227 6.816134 9.782609 5.724403 7.245730 7.481286 7.510528 7.957126 7.984529 8.199015 7.628290 7.685406 6.203957 4.004345 2.188904 6.712442 5.979811 1.097019 3.452982 2.163627 3.914039 3.441384 9.002418 4.642533 8.391254 8.436862 8.199681 6.719227 8.309680 8.269759 8.362930 6.787477 2.293295 0.000000 6.330181 3.751455 2.755439 2.228007 4.231953 6.296452 5.896825 5.751390 3.153887 3.366128 3.382569 3.732661 3.747579 3.911771 4.049732 4.076613 3.389983 2.866616 2.175927 4.639828 4.948727 3.443991 1.090568 3.928574 2.177874 3.455261 4.920318 4.662248 4.388621 4.410816 4.707417 3.588488 4.843342 4.737626 4.866367 3.620527 3.763067 4.351135 0.000000 10.554662 8.605292 4.582997 6.456808 6.834066 9.127598 9.231513 3.545586 8.176460 8.202577 8.228453 8.255355 8.281015 8.294515 8.548749 8.598193 7.813331 5.923434 3.449881 8.621253 8.142016 2.168372 3.932320 1.094257 3.443620 2.183145 8.719703 2.705243 8.527231 8.570782 8.908272 7.784383 9.434098 8.970654 9.479524 7.841986 4.621943 2.490587 5.022831 0.000000 8.761945 5.943464 4.661099 4.733178 6.585426 8.755044 4.919776 3.562464 4.934067 4.761327 4.771766 4.331239 4.342862 4.105149 5.597832 5.615242 5.842327 5.226612 3.437561 7.135551 7.425772 3.911836 2.165070 3.442603 1.094820 2.179388 4.374804 2.710600 4.640908 4.659781 5.857712 5.326120 6.594468 5.879124 6.609503 5.346087 5.502952 5.008853 2.505309 4.348068 0.000000 2.750250 5.019055 5.571347 4.796151 3.271850 1.017499 11.762032 12.344915 6.386412 7.145462 7.158594 8.521918 8.532851 9.140771 6.754382 6.781924 4.066359 4.414080 6.920502 2.682529 2.084951 7.944217 7.503274 9.282024 8.908818 9.729955 10.571527 11.154987 9.239162 9.256958 7.728190 6.226669 6.265664 7.760359 6.296263 6.256729 5.527344 7.816256 6.995686 10.099670 9.488355 0.000000 4.231291 5.720085 4.675864 4.713212 2.494462 1.017494 12.051852 11.565041 6.913780 7.615949 7.635210 8.917438 8.933791 9.511977 7.246678 7.286900 4.477840 3.855937 6.085854 3.361533 2.058109 6.873792 6.958604 8.264498 8.334810 8.932120 10.893399 10.368483 9.602797 9.629545 8.189647 6.501767 6.999080 8.236965 7.041709 6.547749 4.344841 6.550287 6.700080 8.961221 9.079510 1.768386 0.000000 C20H15BrN6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.1575999999997 AuxInfo=1/0/N:15,16,24,25,22,23,12,13,28,27,10,11,26,14,19,20,9,21,17,18,1,8,7,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,26.2,27.2/rA:43BrONN2N2NN1N1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s10;s11;s12s13;s10;s11;s2s4;s3s4s5;s3;s1s17;s5s6s20;s19;s19;s22;s23;s24s25;s7s14;s8s26;s12;s13;s15;s15;s15;s16;s16;s16;s3;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896254 0.0978779 0.0697232 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= 19503 NPrTT= 100746 LenC2= 16522 LenP2D= 50931. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.96D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 300 300 301 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1186.34147374314 -1186.37560330730 -0.034129564155 -1186.56474652864 -0.189143221347 -1185.86669372272 0.698052805918 -1186.64417929449 -0.777485571761 -1186.70797462553 -0.063795331044 -1186.70952594083 -0.001551315300 -1186.70972346947 -0.000197528637 -1186.70975750442 -0.000034034958 -1186.70976867986 -0.000011175437 -1186.70977165995 -0.000002980093 -1186.70977218401 -0.000000524054 -1186.70977222027 -0.000000036262 -1186.70977222132 -0.000000001050 -1186.70977222179 -0.000000000465 -1186.70977222177 0.000000000013 -1186.70977222174 0.000000000038 -1186.70977222 17 1.172079735492e+03 -7.435916681846e+03 2.736811608061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 313039 IEndB= 313039 NGot= 402653184 MDV= 402453818 LenX= 402453818 LenY= 402356656 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652439 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 131 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 1.28D+03 2.55D+01. AX will form 131 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 4.44D+02 4.58D+00. 129 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 3.11D+00 2.91D-01. 129 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 3.61D-03 6.81D-03. 110 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 9.28D-07 8.10D-05. 28 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.15D-10 1.12D-06. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.10D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 659 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.317 -35.066 283.932 -0.177 -0.522 164.977 916.411 -111.020 527.752 -0.476 -1.497 292.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10977S 2017-10-21T21:04:45.000+02:00 -18.83480 -14.06504 -14.04776 -14.02721 -14.02382 -14.02015 -14.01104 -10.03906 -10.03747 -10.02704 -9.98985 -9.98192 -9.97960 -9.96189 -9.95256 -9.95151 -9.94692 -9.94687 -9.94444 -9.93616 -9.93614 -9.93584 -9.93245 -9.93205 -9.91990 -9.90974 -9.90970 -1.02746 -0.95879 -0.90389 -0.87632 -0.84256 -0.83358 -0.82899 -0.81377 -0.79793 -0.79046 -0.74021 -0.73816 -0.72627 -0.70276 -0.69990 -0.65954 -0.64340 -0.63742 -0.63269 -0.60152 -0.58939 -0.57565 -0.55471 -0.55163 -0.53582 -0.51334 -0.50976 -0.49280 -0.48976 -0.47258 -0.46757 -0.45552 -0.43807 -0.42657 -0.42497 -0.41270 -0.41060 -0.40168 -0.39747 -0.39161 -0.38943 -0.38713 -0.38476 -0.37262 -0.37177 -0.36692 -0.35623 -0.35481 -0.35366 -0.34083 -0.33600 -0.33311 -0.32012 -0.30438 -0.30288 -0.29895 -0.29771 -0.29406 -0.29355 -0.28762 -0.28590 -0.27806 -0.25320 -0.25094 -0.24404 -0.23986 -0.23523 -0.22900 -0.20423 -0.08913 -0.08779 -0.07151 -0.06989 -0.06039 -0.05850 -0.04705 -0.01778 -0.01067 0.01335 0.01890 0.02840 0.02931 0.03267 0.04452 0.04768 0.06408 0.06486 0.07009 0.08031 0.08827 0.09404 0.09716 0.09968 0.10512 0.10614 0.11475 0.12188 0.12573 0.13240 0.13870 0.14174 0.14635 0.14936 0.15558 0.15586 0.16749 0.16763 0.17489 0.17886 0.18255 0.18972 0.19560 0.20280 0.21163 0.21374 0.22800 0.22987 0.23753 0.24452 0.24480 0.25050 0.25386 0.25435 0.26133 0.26369 0.26870 0.27558 0.27738 0.28264 0.28457 0.28821 0.28833 0.29643 0.31230 0.31391 0.31775 0.32705 0.33162 0.33178 0.33671 0.33766 0.34377 0.34946 0.35615 0.36459 0.36761 0.36935 0.36969 0.37303 0.37804 0.38193 0.38207 0.39066 0.39563 0.39614 0.40008 0.40471 0.40801 0.41239 0.41621 0.41679 0.42702 0.43511 0.44219 0.44319 0.45195 0.45227 0.45463 0.45811 0.46130 0.47458 0.47549 0.48538 0.48666 0.48978 0.50446 0.50532 0.51942 0.52418 0.53446 0.53985 0.55673 0.55939 0.56389 0.57205 0.60192 0.60480 0.60607 0.62012 0.62086 0.63316 0.63435 0.64288 0.65040 0.65995 0.66134 0.66560 0.68245 0.69507 0.70417 0.71850 0.74884 0.75519 0.77140 0.78014 0.80196 0.80440 0.81938 0.82937 0.84530 0.85274 0.85828 0.86740 0.89145 0.89840 0.90804 0.91949 0.92054 0.92889 0.93659 0.95943 0.97395 0.99696 0.99884 1.01877 1.03031 1.04273 1.04739 1.05406 1.07114 1.07714 1.08639 1.08763 1.10145 1.10488 1.11145 1.13805 1.16274 1.17697 1.18497 1.19664 1.21440 1.28381 1.29438 1.30054 1.30727 1.33080 1.34098 1.36585 1.38169 1.40982 1.42436 1.48639 1.49390 1.54986 1.82929 8.20291 22.25104 22.27706 22.33430 22.42836 22.49806 22.51356 22.51641 22.55482 22.57799 22.58786 22.61206 22.62073 22.63216 22.65373 22.66074 22.69436 22.70327 22.70533 22.76555 22.77781 31.44688 31.46815 31.48034 31.48995 31.53037 31.55110 41.56480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.027703 -0.288859 -0.413517 -0.112116 -0.137060 -0.628766 -0.016873 -0.026321 0.084599 0.378889 0.378014 -0.574011 -0.573691 0.426831 -0.810487 -0.809392 0.383285 -0.000422 0.454907 -0.523167 0.315551 -0.440140 -0.303734 -0.357317 -0.382939 0.403624 -0.270965 -0.261444 0.267195 0.267173 0.231445 0.251158 0.254634 0.231122 0.254910 0.250473 0.334277 0.230718 0.317197 0.257116 0.259409 0.333718 0.337274 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 23 24 25 26 27 28 Br O N N N N N N C C C C C C C C C C C C C C C C C C C C 0.027703 -0.288859 -0.079240 -0.112116 -0.137060 0.042226 -0.016873 -0.026321 0.084599 0.378889 0.378014 -0.306816 -0.306518 0.426831 -0.073250 -0.072887 0.383285 -0.000422 0.454907 -0.523167 0.315551 -0.209422 0.013463 -0.100201 -0.123530 0.403624 -0.270965 -0.261444 0.00000 4.06650945e+00 -2.27718003e+00 -4.21646134e-04 4.75317483e+02 -3.50661371e+01 2.83932416e+02 -1.77342957e-01 -5.21683604e-01 1.64976585e+02 -4.7388 -0.0006 -0.0003 -0.0003 1.0618 4.8564 9.7902 18.7539 20.8313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2852 18.7509 20.8187 30.6860 47.3896 54.1695 62.6553 91.9512 111.8597 114.6343 126.3722 131.5610 133.7026 146.0556 147.8993 183.1224 204.6399 216.3759 224.5479 243.3091 252.1289 269.0595 269.8061 299.7122 306.6863 307.3666 355.3602 411.3613 422.3002 433.6125 456.0723 471.9225 488.1006 499.0428 508.9963 527.3785 529.3644 537.2238 542.8071 545.8257 552.6830 560.7942 604.6216 606.3698 636.3113 641.4571 657.8466 661.0854 705.0894 709.1680 733.8280 738.6504 752.7797 763.9514 782.9793 834.8239 842.9967 873.0231 893.9236 904.7514 936.4914 943.3732 958.2058 962.3441 1005.1233 1005.6347 1010.3065 1020.2888 1046.5299 1049.1116 1049.9819 1061.5806 1089.5999 1123.2557 1134.6769 1185.8497 1190.8931 1209.7649 1250.3512 1259.3357 1305.6558 1316.5859 1321.8747 1325.0376 1367.7477 1369.9320 1399.5938 1401.6849 1414.1957 1419.0588 1424.6405 1435.5717 1449.2975 1464.3606 1465.0215 1482.1232 1490.5570 1497.0599 1523.3447 1537.3728 1553.1917 1583.0280 1597.2563 1606.6799 1622.0598 1624.2346 2172.1127 2178.6859 2985.5124 2985.9172 3066.4064 3066.5253 3101.2214 3101.4939 3124.3554 3153.3760 3155.2455 3156.1352 3165.3652 3193.1365 3527.1752 3542.0187 3693.6833 3.9608 7.6425 10.2620 8.2715 4.0526 8.0874 7.2983 8.7653 9.4527 7.1022 1.1898 1.6175 2.9602 2.1752 5.2344 6.7374 12.1309 8.0298 2.8742 4.2709 5.3135 7.6367 3.5155 6.4932 4.8787 5.0858 8.5126 3.0140 6.0895 5.2184 6.8423 4.9008 8.2670 1.1527 3.0752 6.7107 6.2920 1.1142 5.8783 7.6748 5.3173 3.0885 6.6258 4.8909 7.1825 10.9450 1.9648 4.1700 6.5946 2.5281 5.6771 3.7267 4.8012 8.1872 6.4212 1.4110 5.4783 1.4427 1.3145 1.5232 7.2678 4.6411 2.8296 1.3724 1.3237 2.9785 1.7183 3.9393 1.8804 1.5830 1.5213 4.8019 2.7867 1.7170 2.4579 1.8214 1.3865 2.1943 2.1490 1.3566 2.5463 3.7460 3.1103 5.0766 5.7694 7.8458 1.4005 1.2374 2.5916 3.1849 4.6500 2.3952 4.4543 1.0510 1.0523 1.1393 1.3796 2.3066 6.1512 3.5334 4.0993 3.2013 8.4795 5.4090 2.1553 3.4802 12.6268 12.6319 1.0382 1.0382 1.0960 1.0960 1.1000 1.1000 1.0895 1.0927 1.0916 1.0934 1.0960 1.0950 1.0752 1.0450 1.1051 0.0002 0.0016 0.0026 0.0046 0.0054 0.0140 0.0169 0.0437 0.0697 0.0550 0.0112 0.0165 0.0312 0.0273 0.0675 0.1331 0.2993 0.2215 0.0854 0.1490 0.1990 0.3257 0.1508 0.3437 0.2704 0.2831 0.6334 0.3005 0.6398 0.5781 0.8385 0.6431 1.1604 0.1691 0.4694 1.0997 1.0388 0.1895 1.0205 1.3472 0.9570 0.5723 1.4271 1.0595 1.7134 2.6534 0.5010 1.0737 1.9317 0.7491 1.8012 1.1980 1.6030 2.8152 2.3194 0.5794 2.2937 0.6479 0.6189 0.7346 3.7554 2.4335 1.5307 0.7488 0.7879 1.7747 1.0334 2.4161 1.2134 1.0266 0.9882 3.1884 1.9493 1.2764 1.8645 1.5091 1.1586 1.8921 1.9795 1.2676 2.5575 3.8257 3.2021 5.2514 6.3590 8.6754 1.6163 1.4324 3.0538 3.7787 5.5605 2.9083 5.5125 1.3278 1.3307 1.4745 1.8060 3.0457 8.4102 4.9204 5.8266 4.7266 12.7459 8.2267 3.3411 5.4094 35.1000 35.3272 5.4522 5.4534 6.0716 6.0725 6.2334 6.2340 6.2660 6.4020 6.4032 6.4174 6.4701 6.5782 7.8811 7.7242 8.8830 0.0578 0.7951 0.1306 0.0925 0.0927 2.3570 0.0011 1.2337 0.0761 5.9600 0.5653 1.6730 2.0522 1.7173 5.6514 1.9146 0.6425 0.8070 0.1435 2.8768 2.9776 4.0563 1.2265 0.0133 2.7410 5.0926 6.2971 0.0725 1.0798 0.3425 1.6831 1.8199 2.3152 188.9621 0.0415 1.2846 0.0204 73.2206 3.0334 0.2251 0.0273 27.0390 7.2274 0.4578 1.8958 0.0414 45.8168 3.6646 1.9017 9.9748 0.9291 0.3149 15.2832 48.6194 13.8033 55.5813 0.1365 42.8932 0.0365 33.4227 31.5807 1.1805 2.0973 0.0040 0.1370 1.6310 26.0381 48.9797 0.6898 13.8965 0.9060 36.4864 0.3680 34.6361 217.2775 92.4503 27.4682 0.9511 23.6502 0.1706 29.2182 31.0040 51.0422 44.4232 107.0067 8.2972 23.0023 9.0853 0.1166 198.5212 247.1071 3.2859 506.3736 13.1213 17.1249 17.3129 59.1362 114.9743 210.0144 619.6635 495.9706 397.4318 9.1082 3.5814 524.7819 71.1366 87.9235 39.6865 23.2932 7.2470 5.0062 19.8465 15.3716 15.6927 11.8918 3.8668 4.5677 0.8827 5.4253 10.4963 39.9312 145.3133 52.6479 35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.08 0.00 -0.01 0.10 0.00 0.00 -0.01 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