Gaussian 09 GINC-KIMIK2033 CBGUSER 000246650 EM64L-G09RevD.01 29-Jan-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 314.0473999999998 0 1 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5226.inp" -scrdir="/scratch/" chk=000246650.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 000246650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 17 9 13 10 14 9 10 7 8 21 9 10 20 11 12 15 22 16 23 18 24 25 19 26 27 17 28 17 29 30 31 32 33 34 35 1.9081 1.3651 1.4691 1.3633 1.4701 1.2031 1.2043 1.4715 1.4249 1.0308 1.5383 1.5366 1.1347 1.4094 1.4136 1.3948 1.0901 1.3929 1.0889 1.5121 1.1058 1.1041 1.5118 1.1044 1.106 1.3968 1.092 1.3989 1.0922 1.1012 1.0987 1.0967 1.0979 1.1012 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 8 6 6 6 9 9 10 6 6 11 2 2 4 3 3 5 8 8 15 8 8 16 2 2 2 18 18 24 3 3 3 19 19 26 11 11 17 12 12 17 1 1 15 13 13 13 30 30 31 14 14 14 33 33 34 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 8 21 21 9 10 20 10 20 20 11 12 12 4 7 7 5 7 7 15 22 22 16 23 23 18 24 25 24 25 25 19 26 27 26 27 27 17 28 28 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 118.0789 118.1855 118.8902 112.0592 115.0604 106.3124 111.7374 111.4579 110.2289 108.3689 108.6717 121.7602 118.0669 119.9657 124.489 107.0607 128.4476 124.5636 108.3884 127.0383 119.8834 120.4285 119.6798 119.8061 120.5167 119.6765 109.7905 100.3632 108.3121 113.5087 112.976 111.048 109.9031 108.2186 100.252 112.9864 113.5629 111.0577 119.5427 119.7572 120.7001 119.5585 119.8175 120.6235 119.4059 119.353 121.2411 111.397 111.6467 111.5498 106.8937 107.4013 107.7079 111.8194 111.4022 111.4004 107.1667 107.5831 107.2233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 14 14 10 10 10 8 8 8 21 21 21 7 7 21 21 6 6 10 10 20 20 6 6 9 9 20 20 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 11 11 28 28 12 12 29 29 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 9 9 13 13 13 10 10 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 4 7 18 24 25 5 7 19 26 27 9 10 20 9 10 20 11 12 11 12 2 4 2 4 2 4 3 5 3 5 3 5 15 22 15 22 16 23 16 23 17 28 17 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 16 1 16 1 15 1 15 -3.2447 177.3086 -75.3462 164.8678 48.4379 -0.724 -179.655 75.7041 -48.1036 -164.459 144.0618 -95.6376 26.1678 -77.7275 42.5731 164.3785 -30.2029 155.0323 -167.2189 18.0163 -112.9083 67.674 125.82 -53.5977 7.0125 -172.4053 166.9948 -11.9024 -75.0244 106.0784 43.598 -135.2992 -174.2713 4.6773 0.3961 179.3447 174.2729 -5.4079 -0.5893 179.7299 -0.1469 179.7553 -179.1034 0.7988 0.5297 -179.7334 -179.7868 -0.0499 69.3199 -50.1061 -170.6746 -179.2719 61.3021 -59.2664 -51.6943 -171.1203 68.3112 51.2884 -68.6055 171.7128 172.2703 52.3763 -67.3054 -60.0823 -179.9763 60.3421 -179.8535 0.0905 0.2453 -179.8108 179.6599 -0.2841 -0.0749 179.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 53407 LenC2= 9433 LenP2D= 29811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 6.60D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00394 0.00489 0.00525 0.00609 0.00674 0.00814 0.00988 0.01558 0.01835 0.01968 0.02041 0.02092 0.02113 0.02127 0.02141 0.02146 0.02153 0.02244 0.02323 0.03904 0.04249 0.05122 0.05210 0.05390 0.05518 0.05631 0.05659 0.05861 0.05879 0.05892 0.06282 0.06701 0.11641 0.11722 0.13747 0.13762 0.15306 0.15543 0.15917 0.15992 0.16000 0.16001 0.16010 0.16014 0.16049 0.16084 0.16161 0.16765 0.18172 0.18880 0.21736 0.22004 0.22195 0.22636 0.23007 0.23758 0.24213 0.24944 0.24997 0.25107 0.25271 0.25658 0.27233 0.27890 0.29243 0.29891 0.31242 0.31385 0.32529 0.33061 0.33065 0.33225 0.33263 0.33549 0.33704 0.33854 0.33959 0.34023 0.34061 0.34559 0.34595 0.34665 0.35007 0.35223 0.35763 0.36998 0.40577 0.41491 0.43052 0.43577 0.45798 0.46160 0.46439 0.47829 0.50925 0.52756 0.90801 1.02078 RFO step: Lambda=-8.51073211D-08. 1 2 0.00141782 0.00000074 0.00000034 0.00000020 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 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 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 3.72055 2.62613 2.83865 2.60347 2.84085 2.35832 2.36375 2.73602 2.64077 1.93326 2.94248 2.91135 2.09328 2.69419 2.69544 2.66796 2.06765 2.65973 2.07200 2.89173 2.08110 2.08652 2.89042 2.08575 2.08052 2.66027 2.06760 2.66726 2.06721 2.08325 2.08554 2.08958 2.08509 2.08387 2.08945 2.03387 2.03958 2.17700 2.01148 2.09287 1.97172 1.88339 1.95543 1.89022 1.87042 1.89032 2.13466 2.07957 2.06893 2.17888 1.91961 2.18462 2.18752 1.92623 2.16936 2.10239 2.10729 2.07342 2.11123 2.08941 2.08253 1.93431 1.80187 1.88616 1.96237 1.94679 1.92586 1.93019 1.88801 1.79985 1.95108 1.96176 1.92601 2.09153 2.08987 2.10177 2.08449 2.09411 2.10458 2.08875 2.08673 2.10769 1.93663 1.93948 1.91031 1.90040 1.88814 1.88751 1.93755 1.93813 1.90923 1.90372 1.88755 1.88626 -0.00223 3.12690 -1.46451 2.71388 0.67360 -0.00959 3.11948 1.50315 -0.63891 -2.67917 1.37069 -2.82337 -0.74397 -1.83627 0.25286 2.33226 -0.07109 3.06251 3.13872 -0.01087 -2.04467 1.08441 2.15332 -1.00078 0.11749 -3.03662 3.08894 -0.06502 -1.05432 2.07490 0.96861 -2.18535 3.11738 -0.03877 -0.01627 3.11077 -3.12431 0.01267 0.00959 -3.13662 0.01136 -3.13705 -3.11596 0.01882 0.00202 3.14003 -3.13498 0.00303 1.14317 -0.97398 -3.05749 -3.13338 1.03265 -1.05086 -0.95927 -3.07643 1.12325 0.97495 -1.14613 3.05663 3.07981 0.95873 -1.12170 -1.02622 3.13589 1.05546 3.13787 0.00058 0.00314 -3.13415 3.13865 -0.00724 0.00066 3.13796 -0.00001 -0.00001 -0.00003 0.00008 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00008 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00008 -0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00009 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00002 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2.07198 2.89167 2.08111 2.08652 2.89033 2.08571 2.08056 2.66024 2.06760 2.66724 2.06721 2.08324 2.08554 2.08958 2.08509 2.08390 2.08943 2.03382 2.03959 2.17689 2.01146 2.09301 1.97175 1.88371 1.95547 1.88987 1.87023 1.89047 2.13459 2.07961 2.06896 2.17896 1.91964 2.18451 2.18746 1.92625 2.16940 2.10236 2.10733 2.07341 2.11122 2.08946 2.08250 1.93433 1.80190 1.88617 1.96238 1.94678 1.92580 1.93002 1.88806 1.79999 1.95111 1.96178 1.92596 2.09155 2.08990 2.10171 2.08448 2.09415 2.10455 2.08875 2.08674 2.10769 1.93669 1.93955 1.91022 1.90038 1.88814 1.88748 1.93756 1.93821 1.90921 1.90365 1.88759 1.88621 -0.00147 3.12741 -1.46353 2.71482 0.67458 -0.01001 3.11906 1.50340 -0.63860 -2.67889 1.37035 -2.82391 -0.74409 -1.83623 0.25269 2.33250 -0.07121 3.06285 3.13821 -0.01092 -2.04584 1.08299 2.15198 -1.00238 0.11625 -3.03811 3.08945 -0.06451 -1.05380 2.07542 0.96881 -2.18516 3.11788 -0.03826 -0.01622 3.11082 -3.12470 0.01222 0.00965 -3.13662 0.01126 -3.13704 -3.11606 0.01882 0.00191 3.13997 -3.13503 0.00304 1.14313 -0.97409 -3.05755 -3.13336 1.03261 -1.05085 -0.95933 -3.07655 1.12318 0.97508 -1.14597 3.05680 3.07990 0.95884 -1.12157 -1.02616 3.13597 1.05556 3.13780 0.00062 0.00296 -3.13421 3.13883 -0.00718 0.00078 3.13796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.004830 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496034e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 17 9 13 10 14 9 10 7 8 21 9 10 20 11 12 15 22 16 23 18 24 25 19 26 27 17 28 17 29 30 31 32 33 34 35 1.9688 1.3897 1.5021 1.3777 1.5033 1.248 1.2508 1.4478 1.3974 1.023 1.5571 1.5406 1.1077 1.4257 1.4264 1.4118 1.0942 1.4075 1.0965 1.5302 1.1013 1.1041 1.5295 1.1037 1.101 1.4078 1.0941 1.4115 1.0939 1.1024 1.1036 1.1058 1.1034 1.1027 1.1057 -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 = 0.0001|-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 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 9 10 7 7 8 6 6 6 9 9 10 6 6 11 2 2 4 3 3 5 8 8 15 8 8 16 2 2 2 18 18 24 3 3 3 19 19 26 11 11 17 12 12 17 1 1 15 13 13 13 30 30 31 14 14 14 33 33 34 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 8 21 21 9 10 20 10 20 20 11 12 12 4 7 7 5 7 7 15 22 22 16 23 23 18 24 25 24 25 25 19 26 27 26 27 27 17 28 28 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 116.5324 116.8592 124.7328 115.2493 119.9129 112.9715 107.9103 112.0381 108.3016 107.167 108.3075 122.3071 119.1503 118.541 124.8408 109.9853 125.1697 125.3358 110.3647 124.2954 120.4578 120.739 118.7981 120.9648 119.7143 119.3204 110.8277 103.2393 108.0692 112.4356 111.5431 110.3437 110.5918 108.1748 103.1239 111.7889 112.4003 110.3522 119.8358 119.7406 120.4225 119.4324 119.9838 120.5834 119.6766 119.561 120.7619 110.9609 111.124 109.4524 108.885 108.1824 108.1462 111.0136 111.0464 109.3906 109.0751 108.1487 108.0746 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 14 14 10 10 10 8 8 8 21 21 21 7 7 21 21 6 6 10 10 20 20 6 6 9 9 20 20 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 11 11 28 28 12 12 29 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 9 9 13 13 13 10 10 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 4 7 18 24 25 5 7 19 26 27 9 10 20 9 10 20 11 12 11 12 2 4 2 4 2 4 3 5 3 5 3 5 15 22 15 22 16 23 16 23 17 28 17 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 16 1 16 1 15 1 -0.1276 179.1583 -83.9102 155.494 38.5944 -0.5493 178.7332 86.124 -36.6066 -153.505 78.5345 -161.7672 -42.6261 -105.2106 14.4876 133.6287 -4.073 175.4691 179.8352 -0.6227 -117.1508 62.1322 123.3764 -57.3407 6.7318 -173.9852 176.9832 -3.7254 -60.4084 118.8831 55.4973 -125.2112 178.6125 -2.2212 -0.9323 178.234 -179.01 0.7257 0.5494 -179.7149 0.6511 -179.7394 -178.5312 1.0782 0.1156 179.9103 -179.6212 0.1736 65.499 -55.805 -175.1813 -179.5294 59.1666 -60.2097 -54.9622 -176.2663 64.3575 55.8605 -65.6683 175.1318 176.4598 54.9311 -64.2688 -58.7981 179.6731 60.4732 179.7865 0.033 0.1797 -179.5738 179.8315 -0.4148 0.038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.0473999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.378348 0.000000 8.458814 3.574078 0.000000 9.065681 2.273992 3.610276 0.000000 7.786173 4.534404 2.274177 3.633596 0.000000 6.114321 3.265672 3.646314 3.026436 2.846032 0.000000 7.002382 2.337096 2.353974 2.472896 2.457799 1.471461 0.000000 4.693813 4.225185 4.424607 4.420306 3.633074 1.424886 2.494280 0.000000 8.208454 1.365131 3.005738 1.203101 3.403215 2.408935 1.538265 3.665587 0.000000 7.679915 3.476431 1.363287 3.048491 1.204334 2.490171 1.536562 3.374987 2.522269 0.000000 4.171108 4.288850 4.613918 5.135667 4.432668 2.476091 2.950983 1.409444 4.141722 3.910033 0.000000 4.170465 5.518032 5.553845 5.377874 4.282867 2.433952 3.738273 1.413640 4.829239 4.376152 2.444441 0.000000 9.599522 1.469085 4.760870 2.755497 5.765116 4.525983 3.733672 5.536122 2.430990 4.765661 5.622452 6.752404 0.000000 9.408648 4.960360 1.470055 4.734219 2.757719 4.903255 3.747954 5.614336 4.349317 2.431625 5.835157 6.592950 6.023458 0.000000 2.865118 5.596204 5.840684 6.507575 5.577387 3.740769 4.335492 2.427106 5.526882 5.176950 1.394772 2.810513 6.874198 6.955153 0.000000 2.866099 6.580483 6.605973 6.697583 5.459780 3.711389 4.902401 2.428199 6.055530 5.536092 2.810062 1.392923 7.819836 7.600661 2.436104 0.000000 1.908090 6.602974 6.716657 7.169538 6.003018 4.206799 5.129837 2.785724 6.335106 5.858669 2.411952 2.412386 7.863081 7.748825 1.396764 1.398889 0.000000 9.544272 2.439013 5.885696 3.161411 6.451636 4.705239 4.368903 5.653369 3.080775 5.593175 5.871399 6.682402 1.512068 7.208701 7.028581 7.713488 7.856882 0.000000 8.878517 5.967787 2.441263 5.895973 3.141541 5.334442 4.402611 5.699426 5.374896 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AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.492559 0.000000 9.480920 3.506371 0.000000 8.163137 2.338856 3.420154 0.000000 8.815364 4.641988 2.335819 3.737387 0.000000 6.200588 3.437509 3.632868 3.101210 2.713716 0.000000 7.147835 2.415555 2.397665 2.494103 2.471796 1.447839 0.000000 4.803773 3.853242 4.866077 3.947090 4.069504 1.397433 2.520825 0.000000 7.556179 1.389686 2.874544 1.247971 3.493702 2.506085 1.557095 3.294224 0.000000 8.495716 3.503767 1.377698 3.030791 1.250845 2.416953 1.540618 3.748665 2.510905 0.000000 4.258246 3.441708 5.294054 4.284401 5.072292 2.472868 2.985568 1.425704 3.427881 4.451546 0.000000 4.252755 5.234189 6.041233 5.028683 4.799428 2.434991 3.798996 1.426368 4.583180 4.796034 2.451610 0.000000 8.207024 1.502148 4.617490 2.792028 5.874681 4.736340 3.821439 5.049776 2.460219 4.776259 4.522367 6.342551 0.000000 10.862262 4.930081 1.503314 4.551949 2.798801 4.871636 3.805469 6.180995 4.258113 2.455495 6.734848 7.235236 5.891271 0.000000 2.933011 4.611974 6.688931 5.536373 6.398321 3.753921 4.395533 2.463030 4.756299 5.843701 1.411825 2.823165 5.483055 8.127439 0.000000 2.934355 6.065890 7.293483 6.126284 6.183557 3.729246 4.983283 2.466036 5.643273 6.109354 2.832102 1.407471 7.056301 8.545426 2.450823 0.000000 1.968830 5.799121 7.561325 6.334091 6.860736 4.231853 5.212981 2.834944 5.705842 6.540303 2.439805 2.434249 6.679125 8.928182 1.407754 1.411452 0.000000 7.457258 2.496535 5.838852 3.330664 6.687650 5.049703 4.533626 5.021515 3.213586 5.713689 4.370983 6.124012 1.530238 7.171970 5.035707 6.610861 6.128572 0.000000 11.208911 5.900936 2.493367 5.838652 3.369295 5.483822 4.543326 6.700920 5.344501 3.227717 7.248760 7.674034 7.012536 1.529544 8.573367 8.935980 9.326233 8.298106 0.000000 6.988908 2.375989 2.615873 3.329163 3.186319 2.127636 1.107717 2.777002 2.160966 2.161634 2.819336 4.127522 3.877413 4.057524 4.158529 5.137030 5.138922 4.675775 4.541307 0.000000 6.750437 4.262448 3.797294 3.437599 2.234556 1.023040 2.099162 2.103638 3.133234 2.436960 3.391474 2.627057 5.503254 4.799650 4.564879 4.029387 4.808779 5.831624 5.388615 2.917347 0.000000 5.095300 2.552390 4.780050 3.909438 5.046849 2.742709 2.682488 2.196463 2.888095 4.192579 1.094151 3.452553 3.653321 6.269196 2.163031 3.925856 3.423071 3.707085 6.834496 2.293603 3.759372 0.000000 5.100716 5.844250 6.139096 5.252664 4.522021 2.664114 4.110238 2.187960 4.975363 4.800704 3.448014 1.096457 6.969198 7.171843 3.919596 2.166705 3.425542 6.826434 7.590622 4.614452 2.413881 4.366531 0.000000 8.644258 2.055957 4.980732 3.786556 6.531028 5.480236 4.445868 5.744331 3.280530 5.350174 5.042361 7.086357 1.101269 6.206232 5.916303 7.729825 7.213412 2.200164 7.212271 4.252985 6.304065 4.048465 7.779810 0.000000 9.073737 2.122366 4.463871 2.493714 5.762939 5.052407 4.076186 5.591529 2.585685 4.735346 5.299553 6.848756 1.104139 5.559184 6.356841 7.691852 7.470636 2.191254 6.832597 4.337498 5.665568 4.508706 7.337438 1.810351 0.000000 11.053566 5.382802 2.124445 4.505922 2.488701 4.893064 4.049831 6.273105 4.469525 2.577218 7.016199 7.189398 6.298506 1.103729 8.415349 8.558470 9.091465 7.463356 2.193400 4.553296 4.612406 6.677575 6.976205 6.767545 5.862827 0.000000 11.525185 5.026246 2.055159 4.762503 3.782605 5.626969 4.417673 6.900909 4.542756 3.265457 7.312384 8.043752 5.758981 1.100964 8.704783 9.325784 9.608821 7.142776 2.198879 4.608150 5.654978 6.719152 8.051697 5.961373 5.313058 1.809857 0.000000 3.035107 4.814168 7.227143 6.082938 7.222928 4.641420 5.050142 3.451920 5.246741 6.539210 2.173235 3.917289 5.513297 8.698568 1.094127 3.442679 2.176873 4.991591 9.136418 4.656931 5.525097 2.481752 5.013718 5.777654 6.493090 9.084396 9.184739 0.000000 3.038740 7.121572 8.197919 7.015082 6.881557 4.605031 5.938992 3.455013 6.624979 6.955271 3.926019 2.171761 8.087142 9.380816 3.443004 1.093921 2.181749 7.581476 9.731276 6.148790 4.727761 5.019729 2.491106 8.791474 8.685718 9.317171 10.207652 4.348039 0.000000 7.225230 2.806671 5.834110 2.848321 6.326831 4.637466 4.353759 4.626606 3.032656 5.505382 4.227109 5.588902 2.182631 7.139293 4.923073 6.127466 5.829720 1.102408 8.326569 4.731667 5.303350 3.796368 6.190984 3.112907 2.515879 7.273167 7.208927 5.077946 7.029704 0.000000 6.612274 2.732794 6.218631 3.998424 6.995160 5.043414 4.658731 4.743327 3.608309 6.008541 3.831349 5.807676 2.185600 7.638878 4.269789 6.102864 5.425141 1.103618 8.623552 4.615157 5.925320 3.175524 6.641687 2.556576 3.109558 8.001400 7.693623 4.061135 7.088068 1.794674 0.000000 8.237830 3.448637 6.698733 4.150176 7.661534 6.133587 5.584221 6.106620 4.192726 6.683304 5.428318 7.163704 2.165947 7.956108 5.982211 7.587539 7.052315 1.105756 9.137531 5.722756 6.883645 4.763534 7.857588 2.538775 2.554038 8.245067 7.809589 5.833185 8.526177 1.788507 1.789077 0.000000 11.121802 5.771647 2.726932 6.140338 4.039740 5.733697 4.677970 6.826114 5.467574 3.623879 7.174210 7.890465 6.883321 2.183420 8.447430 9.064331 9.301979 8.220967 1.103383 4.417237 5.817222 6.656913 7.945195 6.924345 6.817949 3.109702 2.551195 8.899324 9.915683 8.387647 8.460805 9.044907 0.000000 10.690204 6.115773 2.805292 5.964988 2.905442 5.066125 4.377899 6.244858 5.437677 3.060054 6.925758 7.072504 7.363055 2.183342 8.204260 8.329412 8.823633 8.527352 1.102734 4.411293 4.858256 6.665063 6.905750 7.650830 7.268794 2.520101 3.112872 8.849933 9.052671 8.469418 8.774293 9.445481 1.796873 0.000000 12.285935 6.887676 3.446083 6.689121 4.185261 6.497971 5.588687 7.748251 6.309418 4.203479 8.339872 8.674243 7.912904 2.164494 9.669354 9.959116 10.397859 9.234481 1.105689 5.637204 6.318015 7.929968 8.518651 8.094878 7.637629 2.555228 2.538153 10.241186 10.720399 9.252651 9.619313 10.027771 1.788861 1.787497 0.000000 0.4948129 0.1109259 0.0966455 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= 219 219 219 219 220 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10585 NPrTT= 53407 LenC2= 9395 LenP2D= 29734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 6.91D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -872.509952460614 -872.419259273207 0.090693187407 -872.763564658379 -0.344305385172 -872.780743307854 -0.017178649475 -872.902334870051 -0.121591562197 -872.912734358738 -0.010399488687 -872.913294047159 -0.000559688421 -872.913464106486 -0.000170059327 -872.913473329528 -0.000009223042 -872.913474043353 -0.000000713825 -872.913474159994 -0.000000116641 -872.913474177326 -0.000000017332 -872.913474178791 -0.000000001466 -872.913474178964 -0.000000000172 -872.913474179010 -0.000000000046 -872.913474178993 0.000000000017 -872.913474179 16 8.608247526860e+02 -4.824821006575e+03 1.695570976212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317702859. IVT= 170483 IEndB= 170483 NGot= 939524096 MDV= 627440838 LenX= 627440838 LenY= 627390668 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.55995850e+00 -1.03210051e-01 5.34569907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019953120 -0.002104957 0.009097011 0.006015150 -0.002648741 0.017480019 -0.007234369 0.010608071 0.014772673 -0.026121726 0.012228413 -0.065905113 0.025496455 -0.027970031 -0.059500069 0.003092447 -0.013458844 0.006114517 0.007249567 0.006315328 0.004878776 -0.014870546 0.008214924 -0.014388634 0.023844073 -0.023398388 0.056787754 -0.012022131 0.029204716 0.047109547 -0.006019554 0.000380293 0.000467409 -0.002877198 0.000633726 -0.000670472 -0.005841923 -0.000762944 0.009418244 -0.011586317 0.001389968 0.002652942 0.000790399 -0.001654255 0.010057528 0.008866398 -0.001154746 -0.006559601 -0.002334327 0.000556453 -0.001027650 0.004077620 0.008794578 -0.007558894 0.008465966 -0.008978604 -0.001042757 -0.005304811 0.002314200 -0.024081597 0.000932454 0.002151471 0.003131340 0.000774741 0.001100230 0.003375204 -0.001338194 0.000455154 -0.004398586 -0.004567350 0.005189616 -0.003853584 -0.001509533 0.002478878 0.000142281 -0.000957420 -0.002832672 0.000131021 -0.000240205 -0.006884555 -0.004467700 0.000770411 -0.000121270 0.001279890 0.001424418 -0.000352524 -0.000164395 -0.001365290 -0.001272820 -0.001471185 0.002061123 -0.000358767 0.004385742 -0.004373773 0.003560029 0.001637431 -0.001193191 0.001603798 0.004777662 -0.000077967 0.000622919 -0.002014712 -0.003978515 -0.003848643 -0.000592040 0.065905113 0.014327828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.935407922586 -872.935547239021 -0.000139316435 -872.935543239574 0.000003999447 -872.935548234196 -0.000004994621 -872.935548312383 -0.000000078188 -872.935548376033 -0.000000063650 -872.935548378300 -0.000000002267 -872.935548378307 -0.000000000006 -872.935548378387 -0.000000000080 -872.935548378381 0.000000000006 -872.935548378 10 8.599647908443e+02 -4.808145450929e+03 1.687744410178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317702859. IVT= 170483 IEndB= 170483 NGot= 939524096 MDV= 627440838 LenX= 627440838 LenY= 627390668 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= 24976 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830210 -18.821927 -18.788649 -18.775738 -14.024777 -10.056674 -10.043653 -9.983617 -9.974628 -9.967844 -9.957505 -9.947894 -9.915555 -9.915253 -9.909980 -9.908195 -9.907377 -9.901190 -1.035974 -1.021563 -0.959156 -0.946597 -0.874606 -0.788364 -0.747128 -0.727637 -0.714769 -0.693259 -0.683722 -0.645775 -0.615370 -0.594194 -0.567229 -0.545534 -0.528502 -0.509994 -0.500747 -0.483739 -0.475956 -0.450438 -0.437841 -0.428196 -0.423453 -0.422709 -0.412517 -0.402978 -0.400995 -0.396042 -0.383747 -0.382025 -0.373656 -0.363528 -0.357528 -0.351638 -0.346518 -0.339570 -0.334184 -0.323482 -0.314199 -0.313973 -0.307505 -0.294690 -0.280363 -0.270853 -0.258753 -0.249521 -0.245373 -0.235557 -0.231949 -0.175428 -0.075710 -0.059546 -0.043250 -0.037275 -0.026064 0.026575 0.043022 0.048362 0.057767 0.061893 0.066944 0.082325 0.089510 0.092377 0.094092 0.098761 0.102558 0.111323 0.125963 0.137142 0.139929 0.143537 0.149592 0.154810 0.157376 0.158887 0.163821 0.171516 0.175853 0.180877 0.183326 0.189910 0.192934 0.210141 0.213936 0.217498 0.230275 0.240174 0.242934 0.245120 0.257473 0.262264 0.269749 0.279124 0.282328 0.286931 0.295192 0.296909 0.301067 0.302264 0.323375 0.332608 0.342749 0.348574 0.349613 0.355820 0.362363 0.365459 0.371544 0.377490 0.392376 0.401031 0.404679 0.409420 0.416544 0.422185 0.436883 0.439709 0.441662 0.449572 0.461146 0.466963 0.473357 0.474921 0.485013 0.496199 0.506363 0.533690 0.543861 0.556659 0.584001 0.601042 0.618978 0.623773 0.647799 0.660078 0.694068 0.717666 0.723134 0.741205 0.755167 0.761794 0.792182 0.795651 0.803205 0.827989 0.829909 0.858863 0.874704 0.880945 0.895672 0.910538 0.920183 0.925969 0.935170 0.940476 0.977598 0.981545 0.999012 1.016248 1.025559 1.035734 1.041780 1.065784 1.069645 1.076065 1.081663 1.089153 1.119493 1.129466 1.159653 1.182245 1.227523 1.240448 1.278769 1.299371 1.347559 1.391987 1.466783 1.575012 1.647692 1.681815 1.725048 1.759004 7.464054 22.275957 22.360782 22.470127 22.479439 22.484399 22.528555 22.567334 22.597522 22.604437 22.612844 22.626286 22.692415 22.772872 31.541831 41.486149 41.489264 41.522344 41.550468 29.115462 29.115612 29.116924 29.116705 22.045568 15.955908 15.956564 15.956077 15.959557 15.959598 15.957250 15.957466 15.955263 15.955042 15.954924 15.956783 15.954719 15.956752 2.472693 2.507602 2.799099 2.817986 1.877345 1.386042 1.264797 1.264074 1.545371 1.519438 1.603447 1.626906 1.653142 1.609376 1.418225 1.545651 1.659250 1.641089 1.385863 1.392325 1.422216 1.473324 1.813314 1.567799 1.391683 1.496878 1.676150 1.428810 1.715907 1.458679 1.520000 1.201751 1.457872 1.373484 1.287282 1.533126 1.100714 1.478026 1.406867 1.281235 1.476098 1.718820 1.657055 1.283346 2.298268 2.335712 2.416517 1.843399 0.760274 1.475369 1.174673 1.521852 2.355959 2.346325 1.389805 1.412274 1.585430 2.265098 2.219883 0.337737 0.272482 0.488713 1.343225 1.288697 1.155884 1.241222 1.199579 1.337139 1.493235 1.316624 2.017475 1.743424 1.059211 1.015764 1.321096 1.403421 1.316883 1.254593 1.546487 1.395677 1.258571 1.373289 1.426909 1.893035 1.368176 1.356125 1.350719 1.451828 1.605853 1.315949 1.379503 1.578175 1.787611 1.624766 1.460401 1.583692 1.603866 1.730027 1.731461 1.674255 1.526807 1.640740 1.993315 1.483561 1.643719 1.609543 1.862802 1.325783 1.579793 1.734955 2.021041 1.621663 2.144863 2.022204 1.988201 1.783030 1.651106 2.274497 2.236415 2.209488 2.037593 2.091219 1.675660 1.854596 1.908525 2.593187 1.830114 2.150562 2.265204 2.063229 2.325793 2.003800 2.194164 2.377170 3.133754 2.392398 2.273440 1.932425 2.655525 2.681980 2.369987 2.226498 2.434872 2.621289 2.674133 2.663389 2.652366 2.634182 2.734515 2.847525 2.805475 2.829423 2.721523 2.728557 2.778425 2.899200 2.820021 2.972255 2.968013 2.875578 2.864176 2.822449 2.855439 2.774386 2.933754 2.553212 2.665110 2.634990 2.620148 2.670320 2.717665 2.702986 2.993710 2.593466 2.758386 2.891951 2.829922 2.879677 2.845487 3.310401 2.943641 3.939855 5.094993 5.095949 5.225964 5.355199 3.355172 57.404653 57.403637 57.406185 57.402973 57.402832 57.402258 57.406842 57.381243 57.381693 57.391322 57.390442 57.396470 57.381858 80.070698 105.849396 105.847617 105.841801 105.840307 8.599647908443D+02 PT5149.700S 2018-01-29T16:53:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.004227 -0.246552 -0.243712 -0.186859 -0.190648 -0.426407 -0.322573 0.495132 0.267146 0.228724 -0.338848 -0.429650 -0.258782 -0.259804 -0.184264 -0.150301 -0.257437 -0.682816 -0.682748 0.257935 0.305928 0.227830 0.238010 0.222168 0.228201 0.231523 0.223788 0.246479 0.247807 0.258774 0.234650 0.224453 0.231017 0.260569 0.227039 0.00000 -10.05667 -10.04365 -9.98362 -9.97463 -9.96784 -9.95750 -9.94789 -9.91556 -9.91525 -9.90998 -9.90820 -9.90738 -9.90119 -1.03597 -1.02156 -0.95916 -0.94660 -0.87461 -0.78836 -0.74713 -0.72764 -0.71477 -0.69326 -0.68372 -0.64578 -0.61537 -0.59419 -0.56723 -0.54553 -0.52850 -0.50999 -0.50075 -0.48374 -0.47596 -0.45044 -0.43784 -0.42820 -0.42345 -0.42271 -0.41252 -0.40298 -0.40100 -0.39604 -0.38375 -0.38203 -0.37366 -0.36353 -0.35753 -0.35164 -0.34652 -0.33957 -0.33418 -0.32348 -0.31420 -0.31397 -0.30750 -0.29469 -0.28036 -0.27085 -0.25875 -0.24952 -0.24537 -0.23556 -0.23195 -0.17543 -0.07571 -0.05955 -0.04325 -0.03727 -0.02606 0.02658 0.04302 0.04836 0.05777 0.06189 0.06694 0.08232 0.08951 0.09238 0.09409 0.09876 0.10256 0.11132 0.12596 0.13714 0.13993 0.14354 0.14959 0.15481 0.15738 0.15889 0.16382 0.17152 0.17585 0.18088 0.18333 0.18991 0.19293 0.21014 0.21394 0.21750 0.23028 0.24017 0.24293 0.24512 0.25747 0.26226 0.26975 0.27912 0.28233 0.28693 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21314 0.78263 1.07979 1.26742 1.31390 0.30696 0.48033 0.50796 0.01574 0.02144 0.02708 1.13242 0.85925 0.95269 0.90058 1.18920 1.09038 1.13019 0.41061 0.29797 0.30471 1.13240 0.85927 0.95226 0.89500 1.04206 1.16341 1.21149 0.20706 0.37100 0.41441 1.13254 0.85912 0.97925 0.84701 1.06951 1.19647 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1.17449 0.81407 0.74307 0.66554 0.80393 0.83804 0.89294 0.02354 0.18874 0.10056 1.17422 0.81441 0.72741 0.67875 0.90510 0.87498 0.94112 0.17320 0.13719 0.23188 1.17422 0.81441 0.72769 0.67609 0.93328 0.86733 0.92063 0.22337 0.12498 0.19835 0.50404 0.21208 0.48484 0.17803 0.51436 0.22195 0.51401 0.25587 0.51573 0.25676 0.51048 0.25287 0.51023 0.24915 0.51527 0.25368 0.51335 0.24391 0.51288 0.24212 0.50763 0.23642 0.50823 0.26341 0.50649 0.27330 0.50814 0.26016 0.50821 0.24102 0.50623 0.26956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.016403 -0.268009 -0.248372 -0.213691 -0.230793 -0.454447 -0.287600 0.477972 0.291639 0.196552 -0.353170 -0.426786 -0.264525 -0.256132 -0.181246 -0.151087 -0.244912 -0.658254 -0.660354 0.283880 0.337135 0.263688 0.230120 0.227516 0.236650 0.240619 0.231057 0.242740 0.245000 0.255959 0.228365 0.220207 0.231697 0.250765 0.224220 0.00000 -2.05387721e+00 -6.96407430e-01 5.23881492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2204 -1.7701 1.3316 5.6709 -120.8157 -111.4479 -124.0736 -1.5425 -11.6222 4.2053 -2.0366 7.3312 -5.2946 -1.5425 -11.6222 4.2053 -252.5294 -139.1300 -51.4102 -124.1016 -105.4877 -52.9779 -31.5587 -35.0547 0.4183 -16.6742 -6884.2632 -3360.9682 -848.9495 -1209.7246 -587.6795 -1188.0443 -443.8926 -463.8746 -451.8552 -1593.0834 -1295.4365 -741.7107 -103.7339 -160.8530 -408.9230 0 -872.9355484 4.175E-9 2.13E-5 -1.5141812,5.4505703,-3.9363891,-1.1468235,-8.6407996,3.1265171 C01 [X(C13H16Br1N1O4)] -2.0538772 -0.6964074 0.5238815 @ -0.000007787 0.000001409 -0.000002060 0.000009878 0.000022660 -0.000003335 -0.000042517 -0.000049259 0.000051231 0.000028634 0.000002082 -0.000017788 -0.000008409 -0.000015909 0.000018999 0.000057920 0.000051789 0.000015510 0.000086831 -0.000027813 0.000040202 0.000017347 -0.000014063 0.000029781 -0.000067610 -0.000003355 0.000021033 -0.000009047 0.000001966 -0.000079806 -0.000003581 -0.000004855 -0.000011674 -0.000019670 0.000004053 -0.000008305 0.000014310 -0.000007812 -0.000012565 -0.000003506 -0.000009106 -0.000013734 -0.000003001 0.000006330 -0.000021219 0.000006746 -0.000001810 0.000004110 -0.000008360 -0.000002021 0.000010601 -0.000002903 -0.000028492 -0.000006704 -0.000013271 0.000039134 -0.000000123 -0.000007147 0.000037194 -0.000020941 -0.000021610 -0.000008230 -0.000011947 0.000001213 0.000001374 0.000002892 0.000006397 0.000001247 0.000009267 -0.000007550 0.000005516 -0.000000899 -0.000006084 -0.000000057 -0.000000225 -0.000005973 -0.000004379 0.000012274 -0.000022740 -0.000003335 -0.000006322 0.000005765 0.000001273 0.000000527 0.000000993 0.000000801 0.000008399 0.000003441 0.000001432 -0.000000800 0.000000553 0.000006458 -0.000010938 -0.000005257 -0.000002114 -0.000005883 0.000005368 0.000000974 0.000001521 0.000012087 -0.000012086 0.000008913 0.000008541 0.000009002 0.000000010 314.0473999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246650 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.0473999999998 0 1 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6091.inp" -scrdir="/scratch/" chk=000246650-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 000246650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000038 0.107526 0.029154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.270209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.5006476801 223 515 223 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.492559 0.000000 9.480920 3.506370 0.000000 8.163137 2.338857 3.420154 0.000000 8.815364 4.641988 2.335820 3.737388 0.000000 6.200588 3.437510 3.632869 3.101211 2.713716 0.000000 7.147835 2.415555 2.397665 2.494104 2.471796 1.447839 0.000000 4.803773 3.853243 4.866077 3.947090 4.069504 1.397432 2.520824 0.000000 7.556180 1.389686 2.874544 1.247971 3.493704 2.506086 1.557096 3.294224 0.000000 8.495716 3.503768 1.377698 3.030792 1.250846 2.416953 1.540618 3.748665 2.510906 0.000000 4.258247 3.441708 5.294054 4.284401 5.072292 2.472868 2.985568 1.425705 3.427882 4.451546 0.000000 4.252755 5.234189 6.041233 5.028683 4.799427 2.434991 3.798995 1.426368 4.583180 4.796034 2.451611 0.000000 8.207024 1.502148 4.617489 2.792028 5.874682 4.736341 3.821440 5.049776 2.460218 4.776259 4.522367 6.342551 0.000000 10.862261 4.930080 1.503313 4.551948 2.798801 4.871636 3.805468 6.180993 4.258112 2.455494 6.734847 7.235234 5.891270 0.000000 2.933010 4.611974 6.688932 5.536373 6.398322 3.753921 4.395534 2.463030 4.756299 5.843702 1.411825 2.823165 5.483056 8.127438 0.000000 2.934355 6.065891 7.293484 6.126284 6.183557 3.729246 4.983283 2.466037 5.643273 6.109354 2.832102 1.407471 7.056301 8.545426 2.450823 0.000000 1.968830 5.799122 7.561325 6.334091 6.860736 4.231853 5.212981 2.834944 5.705843 6.540303 2.439805 2.434249 6.679125 8.928181 1.407753 1.411452 0.000000 7.457258 2.496535 5.838851 3.330664 6.687650 5.049703 4.533626 5.021514 3.213585 5.713689 4.370983 6.124011 1.530238 7.171970 5.035706 6.610860 6.128571 0.000000 11.208912 5.900936 2.493368 5.838653 3.369295 5.483822 4.543326 6.700921 5.344501 3.227717 7.248760 7.674034 7.012537 1.529545 8.573367 8.935980 9.326233 8.298106 0.000000 6.988908 2.375989 2.615873 3.329164 3.186319 2.127637 1.107717 2.777002 2.160967 2.161634 2.819336 4.127521 3.877414 4.057523 4.158529 5.137030 5.138922 4.675775 4.541307 0.000000 6.750437 4.262448 3.797295 3.437599 2.234556 1.023039 2.099161 2.103637 3.133234 2.436960 3.391474 2.627057 5.503254 4.799649 4.564879 4.029387 4.808778 5.831624 5.388616 2.917347 0.000000 5.095301 2.552390 4.780049 3.909438 5.046848 2.742708 2.682488 2.196463 2.888095 4.192579 1.094151 3.452552 3.653321 6.269195 2.163032 3.925856 3.423071 3.707085 6.834496 2.293603 3.759371 0.000000 5.100715 5.844250 6.139096 5.252665 4.522021 2.664114 4.110238 2.187960 4.975364 4.800705 3.448014 1.096457 6.969199 7.171843 3.919596 2.166704 3.425542 6.826434 7.590623 4.614451 2.413882 4.366530 0.000000 8.644259 2.055957 4.980732 3.786556 6.531029 5.480237 4.445869 5.744331 3.280530 5.350175 5.042361 7.086357 1.101269 6.206231 5.916303 7.729825 7.213412 2.200164 7.212271 4.252986 6.304065 4.048465 7.779810 0.000000 9.073737 2.122366 4.463871 2.493714 5.762941 5.052408 4.076186 5.591529 2.585685 4.735346 5.299552 6.848756 1.104138 5.559184 6.356841 7.691852 7.470635 2.191253 6.832598 4.337499 5.665567 4.508705 7.337438 1.810350 0.000000 11.053566 5.382801 2.124445 4.505922 2.488701 4.893064 4.049830 6.273104 4.469525 2.577217 7.016198 7.189397 6.298506 1.103729 8.415348 8.558469 9.091464 7.463355 2.193401 4.553296 4.612406 6.677574 6.976205 6.767545 5.862827 0.000000 11.525185 5.026245 2.055158 4.762503 3.782605 5.626969 4.417672 6.900908 4.542756 3.265456 7.312384 8.043751 5.758980 1.100964 8.704783 9.325784 9.608820 7.142775 2.198879 4.608150 5.654978 6.719151 8.051697 5.961373 5.313058 1.809857 0.000000 3.035108 4.814169 7.227143 6.082938 7.222929 4.641420 5.050142 3.451920 5.246741 6.539211 2.173235 3.917288 5.513297 8.698567 1.094128 3.442679 2.176873 4.991590 9.136419 4.656931 5.525096 2.481753 5.013718 5.777654 6.493089 9.084396 9.184739 0.000000 3.038739 7.121572 8.197919 7.015082 6.881557 4.605031 5.938992 3.455013 6.624980 6.955271 3.926019 2.171761 8.087142 9.380815 3.443004 1.093921 2.181749 7.581475 9.731277 6.148790 4.727761 5.019729 2.491106 8.791474 8.685718 9.317170 10.207652 4.348039 0.000000 7.225230 2.806671 5.834110 2.848321 6.326831 4.637466 4.353759 4.626606 3.032655 5.505382 4.227109 5.588902 2.182631 7.139292 4.923073 6.127466 5.829720 1.102409 8.326569 4.731667 5.303350 3.796368 6.190984 3.112907 2.515879 7.273166 7.208927 5.077946 7.029704 0.000000 6.612275 2.732794 6.218630 3.998424 6.995161 5.043415 4.658731 4.743327 3.608309 6.008541 3.831349 5.807676 2.185600 7.638877 4.269790 6.102864 5.425142 1.103617 8.623553 4.615157 5.925320 3.175524 6.641688 2.556576 3.109557 8.001399 7.693622 4.061136 7.088068 1.794674 0.000000 8.237830 3.448638 6.698733 4.150176 7.661535 6.133587 5.584221 6.106620 4.192726 6.683304 5.428318 7.163704 2.165947 7.956108 5.982211 7.587539 7.052315 1.105757 9.137532 5.722757 6.883645 4.763534 7.857589 2.538775 2.554037 8.245067 7.809589 5.833185 8.526176 1.788507 1.789076 0.000000 11.121802 5.771646 2.726932 6.140339 4.039740 5.733698 4.677970 6.826114 5.467574 3.623879 7.174209 7.890464 6.883321 2.183420 8.447430 9.064331 9.301979 8.220966 1.103383 4.417236 5.817222 6.656912 7.945195 6.924345 6.817949 3.109702 2.551195 8.899324 9.915683 8.387647 8.460804 9.044907 0.000000 10.690204 6.115773 2.805292 5.964989 2.905442 5.066125 4.377899 6.244857 5.437677 3.060053 6.925758 7.072503 7.363055 2.183343 8.204260 8.329412 8.823633 8.527351 1.102735 4.411292 4.858256 6.665062 6.905750 7.650830 7.268794 2.520102 3.112873 8.849933 9.052670 8.469418 8.774293 9.445481 1.796874 0.000000 12.285935 6.887676 3.446083 6.689121 4.185262 6.497971 5.588687 7.748251 6.309418 4.203479 8.339872 8.674242 7.912904 2.164495 9.669354 9.959116 10.397859 9.234481 1.105689 5.637204 6.318015 7.929968 8.518651 8.094878 7.637629 2.555228 2.538154 10.241187 10.720399 9.252652 9.619313 10.027771 1.788862 1.787498 0.000000 C13H16BrNO4 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 0 314.0473999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,17,8,7,9,10,1,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:35BrOOO1O1NCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s7;s3s5s7;s8;s8;s2;s3;s11;s12;s1s15s16;s13;s14;s7;s6;s11;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4948129 0.1109259 0.0966455 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= 10585 NPrTT= 53407 LenC2= 9395 LenP2D= 29734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 6.91D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 218 218 219 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -872.529807716117 -872.338908500450 0.190899215667 -872.744837519498 -0.405929019048 -872.660047134810 0.084790384688 -872.898951344913 -0.238904210103 -872.933690824405 -0.034739479491 -872.934938176467 -0.001247352062 -872.935431686309 -0.000493509842 -872.935473003290 -0.000041316981 -872.935477827597 -0.000004824307 -872.935478125403 -0.000000297806 -872.935478181126 -0.000000055723 -872.935478188686 -0.000000007560 -872.935478189775 -0.000000001089 -872.935478189921 -0.000000000146 -872.935478189940 -0.000000000019 -872.935478190 16 8.599651524800e+02 -4.808146313317e+03 1.687745034967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=317703227. IVT= 170851 IEndB= 170851 NGot= 939524096 MDV= 627440470 LenX= 627440470 LenY= 627390300 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523519 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=317542955. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.09D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.05D+02 3.39D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.64D-01 1.69D-01. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.47D-04 5.48D-03. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.03D-07 7.23D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 7.64D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.74D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.959 -3.638 155.529 3.890 -24.611 126.086 402.239 -2.261 260.503 21.693 -82.614 258.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2663S 2018-01-29T17:05:27.000+01:00 -18.83021 -18.82192 -18.78864 -18.77572 -14.02475 -10.05666 -10.04363 -9.98361 -9.97463 -9.96784 -9.95749 -9.94789 -9.91555 -9.91524 -9.90998 -9.90820 -9.90737 -9.90119 -1.03597 -1.02155 -0.95915 -0.94659 -0.87459 -0.78836 -0.74713 -0.72764 -0.71477 -0.69326 -0.68372 -0.64577 -0.61537 -0.59419 -0.56723 -0.54553 -0.52850 -0.50999 -0.50074 -0.48373 -0.47595 -0.45043 -0.43784 -0.42819 -0.42345 -0.42271 -0.41251 -0.40297 -0.40099 -0.39604 -0.38374 -0.38202 -0.37365 -0.36352 -0.35752 -0.35163 -0.34651 -0.33957 -0.33418 -0.32348 -0.31420 -0.31397 -0.30750 -0.29468 -0.28036 -0.27085 -0.25875 -0.24951 -0.24537 -0.23555 -0.23195 -0.17542 -0.07570 -0.05953 -0.04324 -0.03727 -0.02606 0.02658 0.04302 0.04835 0.05773 0.06190 0.06696 0.08234 0.08951 0.09239 0.09410 0.09877 0.10258 0.11133 0.12597 0.13716 0.13995 0.14356 0.14960 0.15482 0.15738 0.15889 0.16382 0.17152 0.17585 0.18088 0.18334 0.18993 0.19295 0.21015 0.21398 0.21754 0.23033 0.24022 0.24297 0.24513 0.25749 0.26229 0.26976 0.27914 0.28234 0.28695 0.29519 0.29696 0.30110 0.30230 0.32342 0.33257 0.34279 0.34862 0.34967 0.35583 0.36242 0.36549 0.37159 0.37750 0.39240 0.40102 0.40469 0.40945 0.41658 0.42220 0.43690 0.43975 0.44173 0.44958 0.46116 0.46698 0.47334 0.47497 0.48503 0.49621 0.50637 0.53371 0.54387 0.55665 0.58401 0.60106 0.61901 0.62377 0.64782 0.65997 0.69407 0.71767 0.72315 0.74119 0.75520 0.76180 0.79219 0.79570 0.80322 0.82801 0.82994 0.85886 0.87475 0.88095 0.89571 0.91058 0.92019 0.92599 0.93518 0.94048 0.97762 0.98156 0.99901 1.01627 1.02556 1.03575 1.04179 1.06578 1.06966 1.07607 1.08167 1.08913 1.11950 1.12946 1.15967 1.18226 1.22754 1.24046 1.27879 1.29940 1.34759 1.39204 1.46679 1.57504 1.64769 1.68183 1.72507 1.75905 7.46401 22.27597 22.36080 22.47013 22.47945 22.48441 22.52856 22.56734 22.59752 22.60444 22.61285 22.62630 22.69242 22.77288 31.54186 41.48616 41.48927 41.52235 41.55048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.016396 -0.268172 -0.248414 -0.213850 -0.230848 -0.454621 -0.287833 0.478218 0.292218 0.196675 -0.353341 -0.426581 -0.264514 -0.256165 -0.181165 -0.151182 -0.244955 -0.658312 -0.660257 0.283905 0.337130 0.263667 0.230072 0.227524 0.236621 0.240609 0.231062 0.242716 0.245028 0.255960 0.228372 0.220218 0.231675 0.250725 0.224211 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 Br O O O O N C C C C C C C C C C C C C -0.016396 -0.268172 -0.248414 -0.213850 -0.230848 -0.117491 -0.003928 0.478218 0.292218 0.196675 -0.089674 -0.196509 0.199631 0.215506 0.061550 0.093846 -0.244955 0.046239 0.046354 0.00000 2.02844454e+00 4.96005516e-01 -7.86083653e-01 2.62958928e+02 -3.63835847e+00 1.55528929e+02 3.88976358e+00 -2.46106338e+01 1.26085758e+02 -9.6030 -2.6272 -0.0002 0.0004 0.0008 1.8485 15.2841 25.2599 37.1143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7113 25.1441 37.1108 41.2806 52.2926 64.3380 73.5178 82.8634 88.3646 120.9062 133.2165 161.1401 186.6048 200.5466 215.0196 244.3852 275.3465 278.3138 312.6788 317.0333 335.3374 337.2477 411.5643 422.5774 439.0313 493.0952 504.9863 527.4030 573.8044 603.5984 628.1251 666.4885 698.1412 707.5319 745.3181 782.9358 805.1416 807.3714 811.4004 817.6943 819.1963 854.0673 886.6206 933.8009 942.7421 949.6584 982.3284 1006.6164 1012.6228 1062.8260 1090.4638 1096.8273 1102.4412 1115.6548 1151.0333 1157.6248 1158.3441 1180.3780 1194.6309 1251.4660 1276.4699 1277.0935 1293.0042 1306.9118 1324.5453 1353.4169 1357.0541 1370.4868 1394.2454 1395.5357 1411.2998 1458.5865 1459.0059 1464.1575 1464.6699 1469.8357 1483.5676 1484.2549 1503.8124 1578.6921 1616.5227 1637.9839 1652.6475 2995.6343 2995.8040 2998.3009 3032.0322 3036.5452 3089.7653 3091.2471 3098.1322 3098.5894 3123.5492 3125.8744 3129.4064 3148.3863 3166.3758 3170.0907 3523.5766 5.7876 4.4139 3.5340 4.3349 3.8715 4.0464 4.5604 4.4330 5.0845 4.6812 5.8002 3.1793 6.2508 1.6600 1.5519 2.7666 3.4000 2.7946 3.5155 4.7127 5.2304 7.5085 3.0020 3.7276 3.5095 1.2488 2.6301 4.5193 6.0403 6.8414 7.0402 5.3254 3.1832 4.0497 4.3083 3.6068 1.4038 1.5129 1.5146 1.8121 1.9063 4.0915 5.2164 1.3858 2.7889 1.4097 4.7684 2.6252 2.8994 2.5877 2.8547 2.1642 2.8080 1.5620 3.4799 1.6825 1.7320 2.4566 1.2284 1.4690 1.1180 1.1231 1.4523 1.5148 1.8022 1.2766 1.3371 3.9344 1.2314 1.2268 3.6753 1.0928 1.0956 1.0440 1.0460 1.7672 1.0536 1.0525 2.5925 5.7575 6.2537 8.2430 8.8245 1.0365 1.0362 1.0833 1.0601 1.0600 1.0975 1.0973 1.1030 1.1028 1.1059 1.1071 1.0893 1.0881 1.0955 1.0967 1.0767 0.0007 0.0016 0.0029 0.0044 0.0062 0.0099 0.0145 0.0179 0.0234 0.0403 0.0606 0.0486 0.1282 0.0393 0.0423 0.0974 0.1519 0.1275 0.2025 0.2791 0.3465 0.5032 0.2996 0.3922 0.3986 0.1789 0.3952 0.7406 1.1718 1.4686 1.6366 1.3938 0.9141 1.1944 1.4101 1.3026 0.5362 0.5811 0.5875 0.7139 0.7537 1.7584 2.4160 0.7120 1.4604 0.7491 2.7111 1.5673 1.7517 1.7222 2.0000 1.5340 2.0107 1.1455 2.7164 1.3285 1.3692 2.0166 1.0329 1.3556 1.0732 1.0793 1.4306 1.5244 1.8629 1.3777 1.4508 4.3539 1.4104 1.4077 4.3131 1.3697 1.3741 1.3186 1.3221 2.2495 1.3663 1.3661 3.4543 8.4543 9.6283 13.0303 14.2004 5.4802 5.4795 5.7378 5.7418 5.7588 6.1731 6.1781 6.2376 6.2385 6.3574 6.3734 6.2855 6.3547 6.4712 6.4937 7.8764 0.7846 1.1604 0.1620 0.6563 0.5782 0.2187 0.9977 0.6346 0.7410 2.4372 0.9864 1.1216 0.2848 2.7154 3.1263 0.1665 1.8517 3.0525 10.1801 5.4976 18.8316 34.3326 0.0554 0.4246 4.9736 90.0627 9.2797 15.2145 31.7697 6.7504 5.0624 17.7257 3.6902 7.6830 7.9194 4.7939 1.3057 0.4060 4.1126 89.5196 13.8050 18.0465 8.3459 0.7840 0.8718 0.1766 23.2587 30.3165 94.2596 35.4405 188.7512 34.8321 105.9796 34.9886 174.5855 14.1815 26.3344 207.8009 9.3682 114.7334 3.7716 8.1724 23.6823 23.2240 113.2782 1.4639 11.9241 31.7263 23.7111 19.2963 7.3773 4.5383 23.7078 14.8640 16.2933 17.7197 14.5837 11.9720 388.7216 18.9183 164.7757 84.0333 221.7457 17.6432 12.5748 28.9471 29.3455 24.3950 37.5246 32.6450 0.9196 2.2187 25.6619 25.5278 11.5659 5.1981 10.8082 0.0386 122.2914 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.08 0.07 0.05 -0.07 -0.05 0.04 0.07 0.08 -0.23 -0.07 0.02 0.02 -0.05 -0.06 0.00 -0.13 -0.11 0.00 -0.07 -0.05 0.00 -0.09 -0.07 -0.08 -0.07 -0.02 0.02 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.09 -0.08 0.02 -0.07 -0.04 0.06 0.12 0.13 0.00 0.01 0.01 -0.01 -0.05 -0.05 0.00 0.01 0.01 -0.04 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