Gaussian 09 GINC-KIMIK2069 CBGUSER 000131829 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.05519999999984 0 1 AuxInfo=1/0/N:14,13,10,9,15,17,11,8,12,7,16,1,3,2,5,6,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31BrNNNNN2C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s9;s4;s1s7s11;s8;s11s13;s5;s4s5s6;s6s15;s9;s9;s10;s10;s2;s3;s13;s15;s15;s14;s4;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30072.inp" -scrdir="/scratch/" chk=000131829.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131829 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 79 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 13 13 14 15 15 15 17 17 12 7 9 22 8 10 23 11 16 28 15 16 31 16 17 8 12 13 10 18 19 20 21 12 14 14 24 27 17 25 26 29 30 1.9124 1.3939 1.4516 1.0128 1.3939 1.4514 1.0129 1.4136 1.3431 1.0161 1.4311 1.3628 1.0124 1.3117 1.4944 1.4123 1.4014 1.4015 1.5249 1.097 1.0948 1.0969 1.095 1.3949 1.3921 1.3948 1.0876 1.0845 1.534 1.0938 1.0938 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 11 11 16 15 15 16 16 2 2 8 3 3 7 2 2 2 10 10 18 3 3 3 9 9 20 4 4 12 1 1 7 8 8 14 11 11 13 5 5 5 17 17 25 4 4 5 6 6 6 15 15 29 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 22 22 10 23 23 16 28 28 16 31 31 17 8 12 12 7 13 13 10 18 19 18 19 19 9 20 21 20 21 21 12 14 14 7 11 11 14 24 24 13 27 27 17 25 26 25 26 26 5 6 6 15 29 30 29 30 30 117.9956 119.2077 119.6276 117.9749 119.2777 119.5854 127.5431 113.7971 117.8363 110.5508 123.6954 125.7529 104.3384 120.301 120.3115 119.3653 120.3007 120.3093 119.3687 110.2968 109.1128 109.5323 110.2029 110.1627 107.4795 110.3077 109.1212 109.5413 110.1958 110.155 107.4657 121.7861 118.2079 120.0056 119.8943 119.5168 120.5855 120.5726 120.2837 119.1435 120.029 123.0456 116.8474 101.1939 111.5185 111.4899 111.5529 111.5398 109.3769 117.1176 126.7889 116.0935 107.823 109.418 109.4114 110.9748 110.9793 108.2166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 22 22 7 7 7 22 22 22 10 10 23 23 8 8 8 23 23 23 16 16 28 28 11 11 28 28 16 16 16 31 31 31 15 15 31 31 17 17 16 16 16 2 2 12 12 2 2 8 8 3 3 7 7 2 2 2 18 18 18 19 19 19 4 4 14 14 4 4 12 12 8 8 24 24 5 5 5 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 12 8 12 10 18 19 10 18 19 7 13 7 13 9 20 21 9 20 21 12 14 12 14 5 6 5 6 17 25 26 17 25 26 4 6 4 6 4 5 15 29 30 3 13 3 13 1 11 1 11 14 24 14 24 3 20 21 3 20 21 3 20 21 1 7 1 7 13 27 13 27 11 27 11 27 6 29 30 6 29 30 6 29 30 -15.1588 166.565 -174.9815 6.7423 41.9115 -79.2769 163.3211 -158.3529 80.4587 -36.9434 -15.2338 166.4549 -175.069 6.6197 41.9917 -79.2001 163.4044 -158.2369 80.5712 -36.8242 149.8633 -29.9153 -19.4166 160.8048 179.8518 -0.0855 -11.245 168.8177 -0.1805 -118.903 118.5142 -179.862 61.4154 -61.1673 -179.8689 0.0752 -0.1954 179.7487 -179.986 0.0761 -0.187 -120.9851 120.6127 0.0625 178.3896 178.355 -3.3179 1.261 -179.4155 -177.0313 2.2923 -179.3254 0.5462 2.3476 -177.7808 -54.1135 66.4361 -175.1609 66.4233 -173.0271 -54.6241 -175.1477 -54.598 63.805 -0.6919 179.982 179.0828 -0.2433 179.013 -4.2989 -0.7697 175.9183 -0.2988 -177.1874 179.8281 2.9395 0.2206 120.039 -119.5923 118.9184 -121.2632 -0.8945 -118.4381 1.3802 121.7489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8385 NPrTT= 42289 LenC2= 7481 LenP2D= 24754. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 2.73D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00623 0.00870 0.00934 0.01376 0.01479 0.01638 0.01823 0.01860 0.01905 0.01931 0.01977 0.02023 0.02108 0.02116 0.02134 0.02167 0.02227 0.02410 0.02483 0.04200 0.04400 0.04702 0.04888 0.05734 0.05774 0.06158 0.06348 0.08252 0.08501 0.08788 0.08882 0.08994 0.11145 0.11407 0.11691 0.14606 0.15010 0.15379 0.15987 0.16005 0.16039 0.17421 0.19271 0.19548 0.22107 0.22384 0.22769 0.24098 0.24241 0.24708 0.25025 0.25458 0.26927 0.28723 0.29027 0.32435 0.34007 0.34112 0.34221 0.34240 0.34249 0.34317 0.34369 0.34757 0.35085 0.35564 0.35756 0.36654 0.38701 0.40222 0.41079 0.42538 0.44016 0.44377 0.45014 0.45462 0.45473 0.45536 0.45706 0.46174 0.46324 0.48125 0.51517 0.53285 0.58214 0.65074 RFO step: Lambda=-2.13812307D-07. 1 2 3 0.00156053 0.00000217 0.00000000 0.00000174 0.00000098 0.00000098 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 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 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 3.76407 2.64813 2.77109 1.92642 2.66869 2.76906 1.92592 2.67623 2.62583 1.93079 2.78636 2.66017 1.92155 2.49975 2.83049 2.71740 2.67534 2.66618 2.92195 2.09925 2.08868 2.10250 2.08832 2.69059 2.68044 2.66289 2.07351 2.06505 2.98795 2.09247 2.09272 2.08955 2.08962 2.10820 2.05911 2.08061 2.09231 2.04462 2.06788 2.23217 2.01066 2.04035 1.91443 2.16506 2.20357 1.85694 2.07828 2.15217 2.05269 2.06636 2.13844 2.07826 1.90227 1.95730 1.90094 1.89701 1.91608 1.89007 1.89018 1.96584 1.90716 1.89690 1.91338 1.89007 2.08876 2.14520 2.04922 2.04696 2.07862 2.15760 2.13323 2.07597 2.07398 2.09519 2.05479 2.13314 1.76218 1.94987 1.94997 1.95546 1.95530 1.89027 2.04644 2.22035 2.01639 1.87482 1.91307 1.91285 1.94314 1.94274 1.87732 -0.24546 2.90679 -3.10268 0.04957 0.72337 -1.37794 2.81352 -2.70604 1.47583 -0.61589 -0.33760 2.82147 -3.05824 0.10083 0.81030 -1.28810 2.89370 -2.75778 1.42701 -0.67438 -3.13734 0.00372 0.00081 -3.14131 3.13892 -0.00388 0.00082 3.14120 -0.00539 -2.08668 2.07577 -3.13054 1.07135 -1.04939 -3.13838 0.00428 -0.01368 3.12898 -3.14112 -0.00071 -0.00284 -2.11646 2.11016 0.01203 3.13676 -3.13961 -0.01487 -0.00373 3.13992 -3.13482 0.00884 3.12949 -0.01540 0.00548 -3.13941 -0.95185 1.18907 -3.03132 1.18617 -2.95610 -0.89331 -3.03260 -0.89168 1.17111 0.00855 -3.13515 -3.13255 0.00695 3.12544 -0.00445 -0.01668 3.13662 0.01086 3.14020 -3.12744 0.00190 0.00496 2.09957 -2.08913 2.08223 -2.10635 -0.01186 -2.07236 0.02225 2.11674 0.00005 -0.00009 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00012 -0.00008 0.00004 -0.00007 -0.00005 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00003 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00010 -0.00013 -0.00002 0.00005 0.00001 0.00003 0.00005 0.00020 -0.00003 0.00005 0.00011 0.00000 -0.00009 -0.00003 0.00000 -0.00001 -0.00004 0.00014 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00005 -0.00003 0.00001 0.00004 0.00004 -0.00002 0.00002 -0.00006 0.00001 0.00034 0.00012 0.00016 -0.00017 -0.00015 -0.00017 0.00011 0.00004 -0.00017 -0.00007 0.00006 0.00000 -0.00004 0.00003 0.00001 -0.00004 -0.00013 0.00008 0.00005 0.00001 0.00000 -0.00007 -0.00004 0.00009 0.00000 -0.00012 0.00011 -0.00008 0.00000 0.00002 0.00006 -0.00031 0.00030 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00003 -0.00016 0.00018 -0.00003 -0.00004 -0.00009 0.00008 0.00004 0.00003 -0.00016 0.00009 0.00007 0.00005 -0.00005 -0.00014 0.00002 0.00002 0.00010 0.00128 0.00122 -0.00120 -0.00126 -0.00119 -0.00115 -0.00111 0.00131 0.00135 0.00139 -0.00104 -0.00089 0.00023 0.00038 0.00106 0.00108 0.00097 -0.00022 -0.00021 -0.00031 -0.00018 0.00002 -0.00223 -0.00203 -0.00208 -0.00227 0.00000 -0.00019 -0.00062 -0.00067 -0.00062 -0.00008 -0.00013 -0.00008 0.00014 0.00030 -0.00042 -0.00025 0.00039 0.00021 -0.00059 -0.00062 -0.00063 -0.00018 -0.00032 -0.00012 -0.00026 0.00003 0.00057 -0.00004 0.00051 -0.00024 0.00011 -0.00009 0.00026 0.00009 0.00015 0.00024 0.00007 0.00013 0.00022 0.00011 0.00017 0.00026 0.00036 -0.00020 0.00017 -0.00039 -0.00018 0.00043 0.00002 0.00063 0.00022 -0.00042 -0.00013 -0.00077 0.00073 0.00071 0.00086 0.00070 0.00068 0.00083 0.00083 0.00081 0.00096 0.00024 -0.00020 -0.00006 -0.00004 0.00011 0.00003 0.00004 -0.00017 -0.00003 -0.00001 0.00001 -0.00005 0.00000 -0.00013 -0.00013 0.00011 -0.00009 -0.00009 0.00009 -0.00007 -0.00001 -0.00004 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00003 -0.00003 0.00042 0.00015 0.00018 -0.00030 -0.00018 -0.00022 -0.00008 0.00007 0.00001 -0.00006 0.00003 0.00001 0.00007 0.00000 0.00016 -0.00016 -0.00011 0.00006 0.00005 0.00008 -0.00004 0.00009 -0.00014 0.00000 0.00000 -0.00013 0.00003 0.00007 -0.00001 -0.00006 0.00009 0.00011 -0.00004 -0.00006 -0.00003 -0.00014 0.00017 0.00004 0.00000 -0.00004 -0.00004 -0.00009 0.00013 0.00002 0.00001 -0.00009 0.00002 -0.00005 0.00007 0.00000 -0.00002 0.00002 -0.00005 0.00008 -0.00003 0.00006 -0.00005 0.00000 0.00154 0.00133 -0.00147 -0.00167 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-0.00034 -0.00038 0.00003 0.00011 -0.00016 -0.00013 0.00009 0.00001 0.00003 0.00003 0.00017 -0.00019 -0.00024 0.00014 0.00010 0.00009 -0.00003 0.00003 -0.00018 0.00009 0.00001 -0.00025 0.00015 0.00000 -0.00001 -0.00004 0.00015 -0.00020 0.00025 -0.00005 -0.00004 -0.00013 0.00017 0.00005 -0.00005 0.00000 -0.00008 -0.00025 0.00032 0.00000 -0.00003 -0.00018 0.00010 0.00000 0.00010 -0.00016 0.00007 0.00009 0.00000 0.00003 -0.00017 0.00008 -0.00004 0.00010 0.00282 0.00255 -0.00266 -0.00293 -0.00275 -0.00256 -0.00257 0.00279 0.00298 0.00298 -0.00256 -0.00237 0.00055 0.00074 0.00247 0.00256 0.00227 -0.00067 -0.00058 -0.00087 0.00089 0.00104 -0.00136 -0.00121 -0.00220 -0.00241 0.00008 -0.00014 -0.00153 -0.00163 -0.00161 0.00040 0.00030 0.00032 0.00078 0.00097 -0.00120 -0.00102 0.00039 0.00018 -0.00116 -0.00127 -0.00131 -0.00016 -0.00035 0.00009 -0.00009 0.00011 0.00059 -0.00015 0.00033 -0.00033 -0.00016 -0.00014 0.00004 0.00023 0.00024 0.00040 0.00013 0.00014 0.00030 0.00008 0.00010 0.00026 0.00031 -0.00018 0.00017 -0.00032 -0.00007 0.00087 0.00007 0.00102 0.00015 -0.00084 -0.00003 -0.00102 0.00162 0.00170 0.00185 0.00163 0.00172 0.00187 0.00183 0.00191 0.00206 3.76435 2.64783 2.77091 1.92635 2.66885 2.76910 1.92599 2.67611 2.62601 1.93076 2.78642 2.66022 1.92154 2.49953 2.83034 2.71752 2.67524 2.66605 2.92219 2.09917 2.08867 2.10249 2.08825 2.69060 2.68051 2.66289 2.07351 2.06509 2.98797 2.09238 2.09270 2.08945 2.08959 2.10896 2.05939 2.08094 2.09184 2.04428 2.06750 2.23220 2.01077 2.04020 1.91430 2.16514 2.20358 1.85697 2.07830 2.15234 2.05250 2.06612 2.13857 2.07836 1.90236 1.95727 1.90096 1.89683 1.91617 1.89008 1.88993 1.96598 1.90715 1.89689 1.91334 1.89022 2.08856 2.14546 2.04917 2.04692 2.07850 2.15777 2.13328 2.07592 2.07398 2.09512 2.05454 2.13346 1.76217 1.94984 1.94980 1.95556 1.95530 1.89036 2.04628 2.22042 2.01649 1.87482 1.91311 1.91267 1.94322 1.94270 1.87742 -0.24264 2.90934 -3.10534 0.04664 0.72062 -1.38050 2.81096 -2.70325 1.47882 -0.61291 -0.34016 2.81910 -3.05768 0.10157 0.81277 -1.28554 2.89598 -2.75845 1.42643 -0.67525 -3.13645 0.00476 -0.00054 3.14067 3.13672 -0.00629 0.00089 3.14106 -0.00692 -2.08831 2.07416 -3.13014 1.07165 -1.04907 -3.13760 0.00525 -0.01488 3.12797 -3.14073 -0.00054 -0.00400 -2.11774 2.10885 0.01186 3.13642 -3.13952 -0.01497 -0.00362 3.14051 -3.13497 0.00916 3.12916 -0.01555 0.00534 -3.13937 -0.95162 1.18931 -3.03092 1.18630 -2.95596 -0.89301 -3.03252 -0.89158 1.17137 0.00885 -3.13532 -3.13238 0.00663 3.12536 -0.00358 -0.01660 3.13764 0.01101 3.13936 -3.12747 0.00088 0.00658 2.10127 -2.08727 2.08386 -2.10463 -0.00999 -2.07053 0.02416 2.11880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000024 0.006073 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.363376e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 13 13 14 15 15 15 17 17 12 7 9 22 8 10 23 11 16 28 15 16 31 16 17 8 12 13 10 18 19 20 21 12 14 14 24 27 17 25 26 29 30 1.9919 1.4013 1.4664 1.0194 1.4122 1.4653 1.0192 1.4162 1.3895 1.0217 1.4745 1.4077 1.0168 1.3228 1.4978 1.438 1.4157 1.4109 1.5462 1.1109 1.1053 1.1126 1.1051 1.4238 1.4184 1.4091 1.0973 1.0928 1.5812 1.1073 1.1074 1.1057 1.1058 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 10 11 11 16 15 15 16 16 2 2 8 3 3 7 2 2 2 10 10 18 3 3 3 9 9 20 4 4 12 1 1 7 8 8 14 11 11 13 5 5 5 17 17 25 4 4 5 6 6 6 15 15 29 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 22 22 10 23 23 16 28 28 16 31 31 17 8 12 12 7 13 13 10 18 19 18 19 19 9 20 21 20 21 21 12 14 14 7 11 11 14 24 24 13 27 27 17 25 26 25 26 26 5 6 6 15 29 30 29 30 30 120.7909 117.9784 119.2104 119.8803 117.1482 118.481 127.8938 115.2024 116.9035 109.6887 124.0486 126.2552 106.3948 119.0765 123.3103 117.6105 118.3938 122.5234 119.0754 108.9921 112.1452 108.9157 108.6909 109.7833 108.2929 108.2996 112.6343 109.272 108.6841 109.6285 108.2928 119.677 122.9111 117.4118 117.2821 119.0964 123.6214 122.2253 118.944 118.8304 120.0458 117.7309 122.2198 100.9653 111.7194 111.7253 112.0394 112.0305 108.3043 117.2525 127.2167 115.5308 107.4194 109.611 109.598 111.3339 111.3106 107.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 22 22 7 7 7 22 22 22 10 10 23 23 8 8 8 23 23 23 16 16 28 28 11 11 28 28 16 16 16 31 31 31 15 15 31 31 17 17 16 16 16 2 2 12 12 2 2 8 8 3 3 7 7 2 2 2 18 18 18 19 19 19 4 4 14 14 4 4 12 12 8 8 24 24 5 5 5 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 12 8 12 10 18 19 10 18 19 7 13 7 13 9 20 21 9 20 21 12 14 12 14 5 6 5 6 17 25 26 17 25 26 4 6 4 6 4 5 15 29 30 3 13 3 13 1 11 1 11 14 24 14 24 3 20 21 3 20 21 3 20 21 1 7 1 7 13 27 13 27 11 27 11 27 6 29 30 6 29 30 6 29 -14.0636 166.5468 -177.7704 2.84 41.4459 -78.9502 161.2031 -155.0449 84.5591 -35.2877 -19.3428 161.6582 -175.2241 5.7769 46.4269 -73.8025 165.797 -158.009 81.7616 -38.6389 -179.7565 0.2131 0.0466 180.0162 179.8469 -0.2224 0.0467 179.9774 -0.3087 -119.558 118.9328 -179.367 61.3837 -60.1255 -179.8159 0.2452 -0.7836 179.2776 -179.9727 -0.041 -0.1627 -121.2645 120.9032 0.689 179.7234 -179.8866 -0.8522 -0.2138 179.9044 -179.6119 0.5063 179.3066 -0.8822 0.3141 -179.8747 -54.5367 68.1288 -173.6821 67.9624 -169.372 -51.1829 -173.7551 -51.0896 67.0995 0.4896 -179.6306 -179.4817 0.3981 179.0742 -0.255 -0.9555 179.7153 0.6221 179.9203 -179.1894 0.1088 0.2844 120.2965 -119.6982 119.303 -120.6848 -0.6795 -118.7372 1.2749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.05519999999984 AuxInfo=1/0/N:14,13,10,9,15,17,11,8,12,7,16,1,3,2,5,6,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31BrNNNNN2C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s9;s4;s1s7s11;s8;s11s13;s5;s4s5s6;s6s15;s9;s9;s10;s10;s2;s3;s13;s15;s15;s14;s4;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091833 0.000000 5.308936 2.818799 0.000000 3.116243 4.878386 5.610949 0.000000 4.939328 7.136851 7.795020 2.308612 0.000000 5.288097 6.547596 6.447574 2.373699 2.269352 0.000000 2.879717 1.393881 2.433879 3.733070 6.019191 5.245997 0.000000 4.198118 2.433884 1.393881 4.217295 6.415123 5.183405 1.412259 0.000000 4.517835 1.451553 2.443017 6.140583 8.432478 7.648304 2.439138 2.807922 0.000000 5.412700 2.442941 1.451449 6.431026 8.672030 7.501157 2.807602 2.438782 1.524899 0.000000 2.869031 3.701645 4.198150 1.413585 3.664822 2.990829 2.428800 2.804311 4.857898 5.046802 0.000000 1.912379 2.424618 3.705952 2.453807 4.723144 4.292121 1.401445 2.428916 3.723655 4.199143 1.394876 0.000000 4.699823 3.706010 2.424607 3.691381 5.665152 4.159584 2.428975 1.401465 4.199637 3.723189 2.413883 2.787708 0.000000 4.175522 4.197974 3.701486 2.407566 4.280858 2.899234 2.804127 2.428617 5.047268 4.857080 1.392079 2.413642 1.394826 0.000000 6.285277 8.334904 8.709986 3.544858 1.431105 2.447421 7.152156 7.372582 9.588618 9.672593 4.769656 5.935374 6.457777 5.099133 0.000000 4.333688 6.077616 6.490206 1.343114 1.362763 1.311655 4.866223 5.126137 7.304146 7.421253 2.473062 3.677728 4.328289 2.954066 2.296608 0.000000 6.461371 7.993677 7.922106 3.542394 2.292104 1.494395 6.716911 6.674136 9.128218 8.980504 4.417896 5.694733 5.614517 4.369372 1.534048 2.219123 0.000000 4.863114 2.086416 2.754582 6.378480 8.684274 7.984473 2.861960 3.132615 1.096983 2.164271 5.118201 4.060981 4.414977 5.260147 9.878138 7.585025 9.466661 0.000000 4.966198 2.090038 3.389088 6.963733 9.223066 8.529270 3.335060 3.832585 1.094810 2.162133 5.745097 4.511289 5.233289 6.042898 10.402477 8.143416 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6.171280 6.767789 5.912698 4.786721 2.521162 5.353534 5.345799 0.000000 2.526910 4.933253 6.175318 1.021729 2.519543 3.300344 3.989689 4.790950 6.327682 6.824922 2.069264 2.575250 4.518463 3.368827 3.960802 2.063867 4.297585 6.652387 7.015058 6.949316 7.870560 4.802378 6.838863 5.484846 4.561016 4.556854 3.709860 0.000000 7.402906 8.825203 8.568715 4.317329 3.128224 2.139610 7.482870 7.319004 9.878079 9.808222 5.081519 6.468278 6.120217 4.875320 2.234913 3.015857 1.105743 9.989378 10.844992 10.068551 10.659937 9.116305 8.681377 6.318193 2.991339 2.398935 3.958695 5.013088 0.000000 7.405326 8.824987 8.565486 4.314681 3.123725 2.139469 7.482682 7.315135 9.930331 9.731217 5.081315 6.468581 6.117410 4.876929 2.234642 3.013387 1.105777 10.232723 10.831177 9.795429 10.640019 9.125059 8.660433 6.312808 2.398560 2.994273 3.962273 5.009578 1.784183 0.000000 4.728161 7.328000 8.373309 2.677765 1.016838 3.272091 6.335426 6.962631 8.713518 9.145083 4.093532 4.935161 6.384669 5.026780 2.210647 2.169930 3.351400 8.997069 9.409619 9.244119 10.182917 7.170171 8.920514 7.172079 2.637769 2.631629 4.865457 2.395205 4.075157 4.074786 0.000000 0.6173200 0.2120459 0.1588664 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8385 NPrTT= 42289 LenC2= 7412 LenP2D= 24406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 2.39D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -713.458606395556 -712.975403442605 0.483202952951 -713.478817516628 -0.503414074023 -713.745775523526 -0.266958006899 -713.748707025950 -0.002931502423 -713.752126314032 -0.003419288082 -713.752612824661 -0.000486510630 -713.752719656357 -0.000106831696 -713.752729865911 -0.000010209553 -713.752730551852 -0.000000685942 -713.752730758092 -0.000000206240 -713.752730815467 -0.000000057375 -713.752730828921 -0.000000013454 -713.752730830627 -0.000000001706 -713.752730830703 -0.000000000076 -713.752730830716 -0.000000000013 -713.752730830712 0.000000000004 -713.752730831 17 7.026036094680e+02 -3.951014073043e+03 1.388025287730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154653. IVT= 139803 IEndB= 139803 NGot= 402653184 MDV= 204498432 LenX= 204498432 LenY= 204458390 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.80506798e-01 -6.76860497e-01 -3.29825185e-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 35 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001421367 -0.021935634 0.002258453 0.003858685 0.006319525 0.006064639 0.007420343 -0.005914603 -0.006060016 0.038410682 -0.027615009 -0.009728405 -0.009674802 -0.033182093 -0.010839446 -0.003289261 0.013240315 0.003655244 0.005818347 -0.019082965 0.004158067 -0.001524837 0.017580062 -0.004192229 0.002635383 -0.007831254 -0.003923227 0.003545197 0.009602992 0.004788462 -0.029607350 0.003850466 -0.000574949 -0.000558499 0.012706918 -0.001668806 -0.001755621 -0.002660391 0.001411068 0.009060129 0.022913281 -0.008863361 -0.019345066 -0.001851555 0.001538471 0.001591810 0.020650380 0.007002091 0.005223323 0.017290763 0.005985209 0.006455080 0.004522890 -0.008895487 0.004777742 -0.002751623 0.004329112 0.003076690 -0.005622625 0.010569515 0.006533100 0.001552587 -0.002549047 -0.001189235 -0.004651225 0.000554501 -0.000909217 0.003630260 -0.000198569 0.002100594 0.005540088 -0.000278707 -0.007430389 -0.003619565 0.005141544 -0.008448939 -0.000034116 -0.005257632 -0.008533329 -0.004664066 0.003648963 -0.003009908 -0.005114548 -0.000506881 -0.002421565 0.006846257 -0.001877441 -0.001224873 0.003812001 0.006101556 -0.000162849 -0.003527513 -0.001792692 0.038410682 0.010059227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.773121694625 -713.773156182848 -0.000034488223 -713.773156023743 0.000000159105 -713.773156367401 -0.000000343658 -713.773156446049 -0.000000078648 -713.773156452357 -0.000000006308 -713.773156452738 -0.000000000381 -713.773156452778 -0.000000000040 -713.773156452790 -0.000000000013 -713.773156453 9 7.014700916068e+02 -3.908121006975e+03 1.367213527233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154653. IVT= 139803 IEndB= 139803 NGot= 402653184 MDV= 204498432 LenX= 204498432 LenY= 204458390 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= 19900 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.024516 -14.007255 -14.006011 -14.002249 -13.949522 -9.985190 -9.943787 -9.942445 -9.940460 -9.938330 -9.936947 -9.930503 -9.930145 -9.911111 -9.885939 -9.873575 -0.907152 -0.875159 -0.843596 -0.823551 -0.770114 -0.768509 -0.738690 -0.693170 -0.666018 -0.649203 -0.626766 -0.587269 -0.565942 -0.552542 -0.538144 -0.510091 -0.494686 -0.475195 -0.466252 -0.453165 -0.436230 -0.425330 -0.421077 -0.397384 -0.381721 -0.379541 -0.366115 -0.360491 -0.358096 -0.355086 -0.339482 -0.332466 -0.328267 -0.327230 -0.320763 -0.300933 -0.281800 -0.267697 -0.264360 -0.240389 -0.206671 -0.194184 -0.174534 -0.159759 -0.134578 -0.050152 -0.015078 -0.002063 0.015337 0.043191 0.046242 0.051856 0.056156 0.068831 0.090406 0.093282 0.097083 0.108734 0.110376 0.119317 0.126223 0.135374 0.139640 0.151613 0.157550 0.160970 0.164387 0.167031 0.178951 0.183788 0.194463 0.200146 0.209558 0.224457 0.233447 0.241821 0.250324 0.259730 0.260584 0.262402 0.268361 0.268800 0.282885 0.286322 0.293523 0.305499 0.314696 0.316728 0.328248 0.338814 0.345242 0.354467 0.363420 0.367390 0.371654 0.372649 0.384893 0.386875 0.392235 0.400537 0.409522 0.415286 0.420359 0.427770 0.437511 0.445139 0.449147 0.454296 0.458740 0.482754 0.485714 0.496264 0.525476 0.533984 0.537534 0.555721 0.560575 0.594414 0.606478 0.612034 0.630555 0.639373 0.647026 0.656652 0.679258 0.690571 0.693836 0.722667 0.757407 0.768543 0.791315 0.811270 0.850068 0.856596 0.876308 0.897743 0.905528 0.921742 0.937105 0.947946 0.954027 0.969318 0.988657 1.027294 1.037248 1.055577 1.061154 1.075191 1.099912 1.106502 1.123419 1.130340 1.133866 1.162594 1.172601 1.173213 1.224052 1.282082 1.306607 1.354470 1.367757 1.450270 1.502993 1.538362 1.563154 1.584429 8.341576 22.298326 22.449806 22.509637 22.537527 22.589239 22.613312 22.621474 22.623818 22.670883 22.737417 22.812685 31.479160 31.522442 31.548635 31.551642 31.585602 22.045051 22.046583 22.046588 22.047075 22.047672 15.958029 15.955499 15.955742 15.956518 15.959021 15.958945 15.955570 15.959512 15.958377 15.954613 15.954015 1.812986 1.721889 1.833957 1.931888 1.334290 1.911653 1.067689 1.615717 1.586520 1.608361 1.702834 1.591327 1.408825 1.540994 1.595951 1.464580 1.521092 1.473345 1.361427 1.469693 1.248027 1.421408 0.957503 1.551466 1.335199 1.439606 1.174687 1.484892 1.197112 1.222217 1.409253 1.322034 1.158844 1.218997 1.380939 1.360020 0.977361 0.822380 1.184516 1.243056 1.549313 1.905476 1.494709 1.694637 1.667568 1.468522 1.546953 1.672033 0.650058 0.796182 1.518576 0.511508 1.195819 1.130956 1.344475 1.340803 1.390147 1.185824 1.042821 1.251677 1.483757 1.577316 1.499606 1.565690 1.453875 1.324265 1.410173 1.312243 1.589422 1.700338 1.841613 1.530283 1.413722 1.147647 1.537436 1.037763 1.684736 1.442835 1.244095 1.309670 1.561364 1.657498 1.549372 1.301782 1.814014 1.729984 1.516686 1.289003 1.842343 1.775352 1.539331 1.663833 1.985406 1.447837 1.727322 0.932526 1.895808 2.516622 2.192150 2.508056 1.803678 2.376912 1.981976 2.007756 2.463396 2.932039 1.534245 1.269363 1.845136 1.741094 2.217795 1.917698 2.583570 1.953650 2.234971 2.331896 1.835601 2.053678 2.371536 2.374501 2.650649 2.330626 2.364503 2.262546 2.291961 2.307715 2.117076 2.446593 2.364693 2.352301 2.460852 2.677317 2.839075 2.731742 2.560389 2.851402 2.957944 2.881663 2.893856 2.959805 2.932241 2.912434 2.804489 2.721115 2.621929 2.500725 2.810699 2.715042 2.580948 2.605276 2.873841 2.837822 2.878351 2.868007 2.736840 2.675151 2.860836 2.866513 2.790144 3.772918 2.899012 3.887579 3.676043 3.875191 3.347692 3.925444 3.636445 57.407997 57.397182 57.410202 57.408795 57.398830 57.400053 57.383662 57.393731 57.391191 57.386820 57.380000 80.072106 80.072267 80.069862 80.070457 80.070859 7.014700916068D+02 PT2268S 2017-07-16T00:13:08.000+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 Br N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.023060 -0.440399 -0.419679 -0.455053 -0.461211 -0.136815 0.517701 0.337346 -0.397960 -0.400084 0.683489 -0.792952 -0.483927 -0.347775 -0.390343 0.237352 -0.472928 0.227652 0.213518 0.227074 0.212477 0.298748 0.294845 0.220792 0.222449 0.222232 0.290318 0.284967 0.219436 0.222369 0.289421 0.00000 -9.98519 -9.94379 -9.94244 -9.94046 -9.93833 -9.93695 -9.93050 -9.93015 -9.91111 -9.88594 -9.87358 -0.90715 -0.87516 -0.84360 -0.82355 -0.77011 -0.76851 -0.73869 -0.69317 -0.66602 -0.64920 -0.62677 -0.58727 -0.56594 -0.55254 -0.53814 -0.51009 -0.49469 -0.47519 -0.46625 -0.45317 -0.43623 -0.42533 -0.42108 -0.39738 -0.38172 -0.37954 -0.36612 -0.36049 -0.35810 -0.35509 -0.33948 -0.33247 -0.32827 -0.32723 -0.32076 -0.30093 -0.28180 -0.26770 -0.26436 -0.24039 -0.20667 -0.19418 -0.17453 -0.15976 -0.13458 -0.05015 -0.01508 -0.00206 0.01534 0.04319 0.04624 0.05186 0.05616 0.06883 0.09041 0.09328 0.09708 0.10873 0.11038 0.11932 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0.00301 -0.03781 0.01429 -0.11051 0.00525 0.02611 0.01250 0.00775 0.00175 -0.01376 0.00061 0.04806 -0.03479 -0.02205 -0.00618 -0.04494 0.00656 -0.00736 0.03657 -0.11554 0.04802 0.05541 -0.02771 0.00617 -0.00193 -0.00396 -0.00209 -0.00056 0.00652 -0.13477 -0.00222 0.00109 -0.00022 0.03276 -0.00060 0.03538 -0.63970 -0.33509 -0.18866 0.04817 0.43645 -0.35148 -0.75837 0.50917 -0.91749 0.21738 0.35024 1.00354 -0.48172 -0.47789 0.01293 -0.08639 -0.38867 0.05837 0.34324 -0.11707 0.10385 -0.14455 -0.09478 0.02721 0.01158 0.11803 -0.62929 -0.13618 -0.05541 0.44668 -0.18809 -0.08047 -0.09683 -0.34524 0.23097 0.17261 0.52683 0.15952 0.01495 0.15984 -0.00799 0.03587 0.36179 0.06872 0.04559 -0.08553 -0.12925 0.02287 0.18043 -0.09795 -0.00369 -0.33994 -0.09347 0.23734 -0.16083 0.43636 -0.15010 -0.44017 -0.01999 -0.01825 0.31890 0.10391 0.07534 0.33208 0.00289 0.08024 -0.14616 0.13924 0.24297 -0.13395 0.02538 -0.39460 0.11129 -0.03683 0.00317 -0.25650 -0.16721 -0.01038 -0.00525 0.06238 0.27069 -0.33625 -0.76891 2.42118 -0.36599 -0.32511 0.09702 -0.04234 1.68933 -0.85610 -0.84881 -0.44034 -0.09493 0.09140 -0.06533 -0.43462 0.21829 -0.00307 -0.18767 -0.22472 -0.43423 -0.23387 -0.05468 0.13594 -0.24306 0.05787 0.09112 -0.01699 0.26755 -0.52647 0.14795 0.62717 -0.09518 -0.36324 -0.05419 0.00938 0.28582 -0.75286 -0.04242 -0.02623 0.04020 0.00201 0.02659 0.00370 0.01340 0.02307 -0.02339 -0.00307 -0.02458 -0.00369 0.01577 -0.01253 0.00238 -0.01465 -0.03784 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21252 0.78803 1.34325 0.96272 1.36060 0.54379 0.21294 0.56969 0.02151 0.00923 0.02779 1.15904 0.83129 0.80796 0.74033 0.93360 0.96807 1.22802 0.10540 0.18332 0.48807 1.15907 0.83128 0.80938 0.74123 0.93688 0.95549 1.22935 0.10596 0.16796 0.48643 1.15900 0.83128 0.81269 0.73698 0.95182 0.98912 1.21200 0.12359 0.15406 0.49040 1.15908 0.83129 0.81328 0.71326 0.92205 0.95718 1.24542 0.12928 0.19523 0.52837 1.15977 0.83038 0.87734 0.76440 0.93855 0.99614 0.98071 0.10598 0.18120 0.33201 1.17428 0.81404 0.75839 0.25589 0.86710 0.89183 0.84423 -0.14623 -0.13809 0.18819 1.17430 0.81406 0.75782 0.28921 0.85771 0.89486 0.84616 -0.06425 -0.10216 0.21355 1.17431 0.81429 0.73317 0.61902 0.81214 0.88719 0.93553 0.09626 0.11117 0.19118 1.17431 0.81430 0.73254 0.62096 0.85107 0.85689 0.92787 0.11637 0.09988 0.19496 1.17432 0.81408 0.75965 0.28762 0.82037 0.92402 0.84634 -0.12979 -0.32382 0.18509 1.17438 0.81392 0.71913 0.84808 0.93032 0.69136 0.93359 0.32140 0.00622 0.33012 1.17430 0.81410 0.74062 0.56908 0.90930 0.92304 0.80614 0.09355 0.14478 0.27765 1.17430 0.81408 0.74675 0.55444 0.95584 0.89044 0.79451 0.07979 0.09463 0.24758 1.17436 0.81426 0.73323 0.61790 0.83509 0.83164 0.95062 0.09404 0.09928 0.21695 1.17442 0.81437 0.78472 0.16080 0.82885 0.88531 0.82594 -0.00292 0.06340 0.17794 1.17437 0.81420 0.73720 0.64101 0.78900 0.87977 0.95359 0.09385 0.13230 0.24229 0.51296 0.26095 0.51450 0.27749 0.51279 0.26684 0.51471 0.27514 0.49279 0.20376 0.49926 0.20994 0.51512 0.27329 0.51657 0.26331 0.51655 0.26358 0.50067 0.16774 0.49220 0.21821 0.51566 0.26277 0.51567 0.26280 0.49450 0.21480 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 Br N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.052067 -0.445102 -0.423044 -0.460947 -0.494425 -0.166480 0.490376 0.318754 -0.374273 -0.389141 0.642135 -0.768514 -0.452563 -0.352349 -0.367376 0.287168 -0.457590 0.226087 0.208009 0.220371 0.210149 0.303443 0.290801 0.211587 0.220128 0.219875 0.331591 0.289596 0.221566 0.221536 0.290699 0.00000 6.00299193e-01 -6.29318532e-01 6.36528557e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5258 -1.5996 0.1618 2.2165 -72.0059 -100.5036 -115.4616 10.0627 0.9460 1.5073 23.9845 -4.5133 -19.4712 10.0627 0.9460 1.5073 -2.6960 77.7658 -7.1450 9.6004 11.0216 1.5725 -8.4102 26.7758 -1.0760 5.4714 -5266.8888 -1449.6115 -166.5476 121.2934 10.6962 146.9026 -14.3010 -4.4877 -19.1879 -1160.6502 -1098.0690 -312.4686 12.9153 4.1116 11.2797 0 -713.7731565 7.956E-9 5.258E-5 17.8318609,-3.3554954,-14.4763655,7.4813881,0.7033616,1.120663 C01 [X(C11H14Br1N5)] 0.6002992 -0.6293185 0.0636529 @ -0.000023091 -0.000045521 -0.000000216 -0.000034753 0.000104808 -0.000119033 0.000036498 -0.000040269 -0.000094799 0.000088316 -0.000022511 -0.000065112 0.000013076 -0.000018061 0.000060879 -0.000060799 -0.000110371 -0.000003067 0.000026556 -0.000199120 0.000026580 -0.000091445 0.000078861 0.000041667 -0.000007078 -0.000086871 0.000000181 0.000023258 0.000078058 0.000082726 -0.000086948 -0.000070474 0.000021259 0.000056066 0.000174027 0.000003215 0.000051374 -0.000054014 0.000026283 0.000061457 0.000059101 -0.000043043 -0.000029099 0.000018548 -0.000004708 -0.000085793 0.000139812 0.000009359 0.000043495 0.000009956 -0.000020962 -0.000007377 0.000006578 0.000030605 -0.000014248 0.000009082 -0.000004910 -0.000005889 -0.000006367 -0.000021508 -0.000018403 -0.000015983 -0.000002704 0.000007101 0.000011257 0.000046998 0.000001118 0.000012261 0.000020341 -0.000002686 -0.000006542 -0.000009575 0.000025891 -0.000000159 -0.000022186 0.000034075 -0.000004585 0.000009196 -0.000024302 -0.000015586 0.000026910 -0.000012939 0.000015211 0.000019178 0.000016084 -0.000011761 0.000022969 0.000017956 -0.000016753 -0.000010163 0.000002530 0.000007389 -0.000026362 282.05519999999984 AuxInfo=1/0/N:14,13,10,9,15,17,11,8,12,7,16,1,3,2,5,6,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31BrNNNNN2C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s9;s4;s1s7s11;s8;s11s13;s5;s4s5s6;s6s15;s9;s9;s10;s10;s2;s3;s13;s15;s15;s14;s4;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000131829 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.05519999999984 0 1 AuxInfo=1/0/N:14,13,10,9,15,17,11,8,12,7,16,1,3,2,5,6,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31BrNNNNN2C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s9;s4;s1s7s11;s8;s11s13;s5;s4s5s6;s6s15;s9;s9;s10;s10;s2;s3;s13;s15;s15;s14;s4;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30664.inp" -scrdir="/scratch/" chk=000131829-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 000131829 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 79 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000295 0.000077 0.026206 0.007489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.361429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.6642479498 199 459 199 61 61 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 31 31 31 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 0 282.05519999999984 AuxInfo=1/0/N:14,13,10,9,15,17,11,8,12,7,16,1,3,2,5,6,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31BrNNNNN2C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s9;s4;s1s7s11;s8;s11s13;s5;s4s5s6;s6s15;s9;s9;s10;s10;s2;s3;s13;s15;s15;s14;s4;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155723 0.000000 5.367580 2.790644 0.000000 3.135369 4.934151 5.699138 0.000000 5.032284 7.294429 7.998777 2.388265 0.000000 5.551444 6.835523 6.717390 2.429832 2.310104 0.000000 2.925224 1.401330 2.448162 3.777083 6.165340 5.489826 0.000000 4.270843 2.447472 1.412209 4.287400 6.591155 5.404334 1.437989 0.000000 4.588950 1.466397 2.441479 6.236601 8.618209 7.937147 2.493569 2.867415 0.000000 5.499516 2.452947 1.465324 6.530559 8.898893 7.866223 2.857951 2.490655 1.546232 0.000000 2.958530 3.794313 4.283980 1.416203 3.747713 3.060113 2.502739 2.871925 4.987468 5.162209 0.000000 1.991858 2.479319 3.725994 2.455506 4.826263 4.470794 1.415727 2.441130 3.803605 4.262945 1.423801 0.000000 4.771648 3.729177 2.475357 3.764780 5.838035 4.295050 2.455659 1.410882 4.272385 3.783285 2.449317 2.779896 0.000000 4.274621 4.262940 3.770035 2.490074 4.437988 2.948659 2.861852 2.469133 5.153730 4.944717 1.418430 2.428724 1.409142 0.000000 6.485616 8.581011 8.976296 3.652191 1.474480 2.482242 7.369169 7.598602 9.847264 9.996924 4.877394 6.102033 6.649664 5.249391 0.000000 4.479685 6.251868 6.674119 1.389530 1.407701 1.322809 5.015482 5.279005 7.496815 7.653044 2.520662 3.780715 4.447711 3.041800 2.356759 0.000000 6.740311 8.292050 8.200579 3.627227 2.358192 1.497832 6.965117 6.899417 9.422933 9.361228 4.499178 5.881780 5.758359 4.437741 1.581157 2.260932 0.000000 4.985772 2.147667 2.743125 6.542051 8.888525 8.172506 2.967495 3.219723 1.110875 2.173883 5.307798 4.198772 4.528982 5.419269 10.091005 7.766161 9.644479 0.000000 5.014667 2.103047 3.400040 7.034648 9.395881 8.863368 3.374543 3.887889 1.105280 2.183886 5.858323 4.579542 5.297947 6.137115 10.678261 8.341950 10.338376 1.796233 0.000000 5.608337 2.758334 2.154038 6.687369 9.019175 8.045071 3.180101 2.932071 2.175065 1.112593 5.372062 4.475509 4.132327 5.209932 10.123028 7.806587 9.519933 3.082157 2.449304 0.000000 6.520187 3.407261 2.106494 7.551094 9.912187 8.783967 3.889571 3.388702 2.181753 1.105089 6.165004 5.303344 4.578995 5.837807 10.976420 8.641160 10.274932 2.446658 2.563942 1.797474 0.000000 2.626331 1.019415 3.809411 5.013476 7.278505 7.143034 2.084057 3.361435 2.156055 3.372653 4.091512 2.672559 4.534856 4.837853 8.646760 6.388942 8.543140 2.711782 2.399742 3.567605 4.262620 0.000000 6.278054 3.807176 1.019152 6.248980 8.448941 6.932708 3.356787 2.084815 3.366672 2.147123 4.844265 4.521011 2.652983 4.055906 9.301398 7.076075 8.375115 3.571515 4.257802 2.693586 2.407276 4.826304 0.000000 5.868893 4.610109 2.711040 4.648970 6.522150 4.695135 3.447942 2.166327 4.903977 4.133239 3.436005 3.877129 1.097253 2.163525 7.152338 5.114470 6.064549 5.095456 5.930995 4.493672 4.738060 5.490592 2.455841 0.000000 7.042172 9.224714 9.665340 4.339166 2.146753 3.241913 8.039243 8.291665 10.526691 10.637971 5.577845 6.762000 7.355075 5.969430 1.107287 3.118109 2.245015 10.857077 11.310145 10.663724 11.645226 9.261790 9.984342 7.846460 0.000000 7.031117 9.216764 9.661280 4.334284 2.146929 3.238021 8.031626 8.288064 10.469094 10.701445 5.570695 6.753758 7.351221 5.961912 1.107421 3.114105 2.245004 10.618638 11.315235 10.909282 11.656199 9.244668 9.996239 7.845420 1.795187 0.000000 5.114560 5.355619 4.668205 2.705496 4.101766 2.177062 3.954430 3.466465 6.221677 5.925232 2.156067 3.412785 2.195879 1.092779 4.632792 2.714504 3.589620 6.450408 7.216251 6.171279 6.767788 5.912697 4.786721 2.521162 5.353534 5.345799 0.000000 2.526911 4.933254 6.175318 1.021729 2.519542 3.300343 3.989689 4.790950 6.327682 6.824922 2.069264 2.575251 4.518463 3.368828 3.960801 2.063867 4.297585 6.652387 7.015058 6.949315 7.870560 4.802378 6.838863 5.484846 4.561016 4.556853 3.709860 0.000000 7.402907 8.825204 8.568715 4.317329 3.128225 2.139610 7.482870 7.319004 9.878079 9.808222 5.081519 6.468279 6.120218 4.875320 2.234913 3.015857 1.105743 9.989378 10.844992 10.068551 10.659937 9.116305 8.681378 6.318194 2.991339 2.398935 3.958695 5.013089 0.000000 7.405326 8.824987 8.565486 4.314681 3.123725 2.139469 7.482682 7.315135 9.930331 9.731217 5.081315 6.468581 6.117410 4.876929 2.234642 3.013387 1.105778 10.232724 10.831177 9.795428 10.640019 9.125058 8.660434 6.312808 2.398560 2.994273 3.962274 5.009577 1.784183 0.000000 4.728162 7.328001 8.373309 2.677764 1.016837 3.272090 6.335427 6.962631 8.713518 9.145083 4.093533 4.935162 6.384669 5.026780 2.210646 2.169930 3.351400 8.997069 9.409619 9.244118 10.182917 7.170172 8.920515 7.172079 2.637768 2.631629 4.865457 2.395205 4.075157 4.074785 0.000000 C11H14BrN5 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 0 282.05519999999984 AuxInfo=1/0/N:14,13,10,9,15,17,11,8,12,7,16,1,3,2,5,6,4/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:31BrNNNNN2C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s9;s4;s1s7s11;s8;s11s13;s5;s4s5s6;s6s15;s9;s9;s10;s10;s2;s3;s13;s15;s15;s14;s4;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6173200 0.2120459 0.1588664 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= 8385 NPrTT= 42289 LenC2= 7412 LenP2D= 24406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 2.39D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -713.504256265413 -713.047187271893 0.457068993521 -713.499142694604 -0.451955422712 -713.762817030816 -0.263674336212 -713.768767755939 -0.005950725123 -713.772462852040 -0.003695096101 -713.773018480485 -0.000555628446 -713.773116132353 -0.000097651867 -713.773128998476 -0.000012866123 -713.773129972653 -0.000000974178 -713.773130267055 -0.000000294402 -713.773130316813 -0.000000049758 -713.773130324400 -0.000000007587 -713.773130325173 -0.000000000773 -713.773130325296 -0.000000000123 -713.773130325318 -0.000000000023 -713.773130325305 0.000000000013 -713.773130325 17 7.014701976236e+02 -3.908121345646e+03 1.367213769748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154981. IVT= 140131 IEndB= 140131 NGot= 402653184 MDV= 204498104 LenX= 204498104 LenY= 204458062 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652671 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202024189. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 8.77D-15 1.04D-09 XBig12= 5.70D+02 1.65D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.77D-15 1.04D-09 XBig12= 1.84D+02 2.83D+00. 93 vectors produced by pass 2 Test12= 8.77D-15 1.04D-09 XBig12= 6.41D-01 7.64D-02. 93 vectors produced by pass 3 Test12= 8.77D-15 1.04D-09 XBig12= 3.80D-04 1.63D-03. 68 vectors produced by pass 4 Test12= 8.77D-15 1.04D-09 XBig12= 6.91D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 8.77D-15 1.04D-09 XBig12= 5.78D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.04D-09 XBig12= 1.48D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.907 4.906 187.814 -0.172 0.631 83.629 450.125 2.396 382.833 0.373 5.018 130.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1812.300S 2017-07-16T00:20:48.000+02:00 -14.02451 -14.00725 -14.00601 -14.00225 -13.94951 -9.98518 -9.94378 -9.94244 -9.94046 -9.93833 -9.93695 -9.93050 -9.93015 -9.91111 -9.88594 -9.87357 -0.90715 -0.87516 -0.84359 -0.82355 -0.77011 -0.76850 -0.73869 -0.69317 -0.66602 -0.64920 -0.62677 -0.58727 -0.56594 -0.55254 -0.53814 -0.51009 -0.49468 -0.47519 -0.46625 -0.45317 -0.43623 -0.42533 -0.42107 -0.39738 -0.38172 -0.37954 -0.36611 -0.36049 -0.35809 -0.35509 -0.33948 -0.33247 -0.32827 -0.32723 -0.32076 -0.30093 -0.28180 -0.26769 -0.26436 -0.24039 -0.20667 -0.19418 -0.17453 -0.15975 -0.13458 -0.05015 -0.01508 -0.00206 0.01535 0.04321 0.04625 0.05189 0.05616 0.06884 0.09041 0.09329 0.09708 0.10873 0.11038 0.11932 0.12623 0.13538 0.13964 0.15161 0.15755 0.16097 0.16439 0.16703 0.17895 0.18379 0.19446 0.20015 0.20956 0.22447 0.23345 0.24181 0.25033 0.25973 0.26059 0.26241 0.26838 0.26880 0.28289 0.28632 0.29353 0.30551 0.31470 0.31675 0.32825 0.33880 0.34524 0.35447 0.36342 0.36738 0.37164 0.37263 0.38489 0.38688 0.39224 0.40054 0.40952 0.41529 0.42036 0.42777 0.43752 0.44514 0.44915 0.45431 0.45870 0.48276 0.48572 0.49627 0.52548 0.53399 0.53754 0.55573 0.56058 0.59442 0.60648 0.61206 0.63056 0.63938 0.64703 0.65665 0.67926 0.69059 0.69385 0.72266 0.75741 0.76855 0.79133 0.81128 0.85008 0.85660 0.87630 0.89774 0.90554 0.92175 0.93710 0.94794 0.95403 0.96933 0.98866 1.02730 1.03725 1.05557 1.06116 1.07520 1.09991 1.10650 1.12342 1.13035 1.13388 1.16261 1.17261 1.17321 1.22404 1.28208 1.30660 1.35449 1.36777 1.45028 1.50299 1.53836 1.56315 1.58443 8.34160 22.29833 22.44981 22.50963 22.53753 22.58924 22.61331 22.62147 22.62382 22.67088 22.73742 22.81269 31.47917 31.52245 31.54864 31.55165 31.58561 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 Br N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.052058 -0.445019 -0.422953 -0.460968 -0.494456 -0.166519 0.490362 0.318653 -0.374367 -0.389232 0.642131 -0.768416 -0.452562 -0.352397 -0.367443 0.287351 -0.457655 0.226112 0.208018 0.220398 0.210167 0.303433 0.290792 0.211584 0.220147 0.219891 0.331591 0.289593 0.221580 0.221548 0.290695 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 Br N N N N N C C C C C C C C C C C -0.052058 -0.141586 -0.132161 -0.171375 -0.203761 -0.166519 0.490362 0.318653 0.059763 0.041333 0.642131 -0.768416 -0.240978 -0.020806 0.072595 0.287351 -0.014527 0.00000 -6.28000005e-01 5.99847666e-01 8.01121458e-02 2.79907142e+02 4.90604679e+00 1.87814261e+02 -1.72359703e-01 6.31083854e-01 8.36292436e+01 -179.8477 -2.5708 -0.0006 0.0003 0.0004 2.4471 7.4768 36.9194 52.2884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -179.8444 36.9143 52.2450 78.6744 89.2941 98.2047 104.2884 145.5679 154.0544 209.7896 233.4665 264.5853 274.4748 300.4095 319.8177 350.5421 368.7628 404.2661 438.0643 483.6314 497.9076 508.6692 521.6431 606.2112 615.1600 643.6491 663.6331 719.7900 721.6557 754.2445 773.3647 810.1086 821.2102 831.2476 889.8874 896.5524 938.0456 948.4671 959.4691 968.6820 1036.7419 1055.4546 1083.9016 1085.5834 1090.1397 1140.1539 1146.7027 1174.7847 1207.7275 1215.5645 1224.7611 1233.0134 1255.2133 1272.6789 1277.8812 1306.0365 1329.0449 1339.3284 1355.6983 1364.0644 1391.6303 1425.9446 1459.0351 1472.5435 1476.8625 1480.1293 1489.1137 1509.5310 1525.2401 1562.1877 1581.5084 1626.5260 1637.4697 2926.4880 2949.7490 2966.5528 2993.9584 3007.8646 3043.8043 3045.3104 3046.3804 3121.0016 3156.8909 3521.1822 3565.0709 3573.6902 3608.1342 1.3791 4.3337 4.6336 2.6810 5.9059 3.9358 2.0519 3.7061 9.2538 7.7295 3.9356 4.9543 4.6962 2.4470 6.2487 1.4832 2.1121 1.2718 4.6735 4.5286 3.7637 1.2880 5.0546 6.4829 4.8768 7.8105 2.8378 6.1953 7.0165 5.7820 5.8000 4.3103 1.3928 1.1739 2.9196 4.0129 3.9176 1.2947 3.4602 2.5287 3.7138 3.1300 2.4879 1.5888 2.9051 1.7693 1.7766 1.1219 1.0809 1.7170 1.2101 1.2950 2.8035 1.5935 1.5141 1.3846 1.4202 2.5494 1.6370 1.8239 2.6914 1.8818 1.7235 1.2874 1.1845 1.0962 1.5674 1.1842 3.9713 2.5316 4.6588 5.5324 6.2180 1.0705 1.0661 1.0566 1.0595 1.1088 1.1073 1.0971 1.0919 1.0896 1.0954 1.0758 1.0769 1.0771 1.0801 0.0263 0.0035 0.0075 0.0098 0.0277 0.0224 0.0131 0.0463 0.1294 0.2004 0.1264 0.2043 0.2084 0.1301 0.3766 0.1074 0.1692 0.1225 0.5284 0.6241 0.5497 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