Gaussian 09 GINC-KIMIK2072 CBGUSER 000269151 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.54559999999975 0 1 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10133.inp" -scrdir="/scratch/" chk=000269151.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269151 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 12 8 13 5 7 10 9 21 22 7 8 12 23 11 15 16 11 24 25 14 14 19 26 17 27 18 28 20 29 20 30 31 32 33 1.9119 1.7235 1.3906 1.3347 1.5056 1.3771 1.4325 1.5057 1.1131 1.1136 1.4255 1.4264 1.4298 1.0905 1.4341 1.4047 1.4028 1.3692 1.0915 1.0922 1.3688 1.4415 1.4923 1.0882 1.3963 1.0905 1.3984 1.089 1.3974 1.091 1.3957 1.0908 1.1038 1.0995 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 4 4 4 9 9 21 7 7 8 4 4 6 3 3 6 5 5 15 4 4 11 8 8 10 2 2 6 3 3 14 12 12 13 9 9 17 9 9 18 15 15 20 16 16 20 13 13 13 31 31 32 1 1 17 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 13 7 10 10 9 21 22 21 22 22 8 12 12 6 23 23 6 11 11 15 16 16 11 24 24 10 25 25 6 14 14 14 19 19 13 26 26 17 27 27 18 28 28 20 29 29 20 30 30 31 32 33 32 33 33 17 18 18 119.0013 121.0523 118.7121 120.232 112.4067 108.8091 111.0254 111.077 108.7121 104.5353 119.3001 124.4566 116.2433 120.3117 120.713 118.9752 122.4316 118.1828 119.3856 120.0493 120.2917 119.6528 120.8349 118.4675 120.6962 119.9351 118.0522 122.0126 119.088 119.2785 121.6336 122.3781 118.3164 119.3055 118.3121 122.1606 119.5273 120.3952 119.8208 119.7827 120.3402 120.3117 119.348 119.0524 120.1044 120.8432 119.094 120.0267 120.8793 111.8634 111.381 111.3467 107.0935 107.0643 107.8512 119.2565 119.2783 121.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 5 5 16 16 5 5 15 15 4 4 24 24 2 2 6 6 3 3 19 19 3 3 3 14 14 14 9 9 27 27 9 9 28 28 15 15 29 29 16 16 30 30 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 13 13 5 5 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 6 11 14 19 9 21 22 9 21 22 6 23 6 23 11 24 11 24 15 16 15 16 15 16 4 23 4 23 3 11 3 11 2 14 2 14 10 25 10 25 17 27 17 27 18 28 18 28 8 25 8 25 13 26 13 26 12 26 12 26 31 32 33 31 32 33 20 29 20 29 20 30 20 30 1 18 1 18 1 17 1 17 0.0702 -179.8872 -0.0102 179.9763 -120.8911 115.6479 1.1308 59.791 -63.67 -178.1871 -179.018 0.9087 0.2896 -179.7837 179.0879 -1.3462 -0.2358 179.3302 55.2968 -125.6103 177.482 -3.4252 -68.0287 111.0642 -0.1115 179.9605 179.8962 -0.0318 179.9208 -0.1223 -0.0863 179.8706 0.0462 -179.9626 -179.9463 0.0449 -179.8641 0.2241 0.1771 -179.7347 179.0506 -1.3816 -0.0481 179.5197 -178.9568 0.9971 0.1397 -179.9065 -0.0013 179.9069 -179.5576 0.3506 -179.9992 0.0023 0.0095 -179.989 -0.029 179.9695 179.9846 -0.0169 0.2835 120.0996 -119.4718 -179.7296 -59.9135 60.5152 -0.0818 179.8733 -179.6497 0.3053 -0.099 179.9339 179.9467 -0.0203 -179.9025 0.1239 0.1428 -179.8308 179.9926 -0.0338 -0.0406 179.933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 11175 NPrTT= 56054 LenC2= 9683 LenP2D= 31056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 4.50D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00659 0.00867 0.01459 0.01488 0.01495 0.01695 0.01718 0.01800 0.01910 0.01935 0.01989 0.02013 0.02040 0.02076 0.02083 0.02088 0.02109 0.02126 0.02129 0.02132 0.02133 0.02141 0.02147 0.02214 0.02296 0.04664 0.06297 0.07279 0.07422 0.10351 0.13355 0.13664 0.15355 0.15995 0.16000 0.16000 0.16000 0.16007 0.16009 0.16039 0.16078 0.16093 0.16595 0.18110 0.20962 0.22009 0.22280 0.22582 0.23535 0.23841 0.24277 0.24729 0.24865 0.24925 0.25000 0.25058 0.25147 0.25371 0.27739 0.31807 0.32143 0.32257 0.32712 0.33003 0.33279 0.33746 0.33790 0.34555 0.34651 0.34701 0.34723 0.34754 0.34845 0.34956 0.35184 0.36584 0.38563 0.39095 0.40183 0.40978 0.41648 0.41799 0.41803 0.45208 0.45357 0.46119 0.46689 0.47918 0.48279 0.49944 0.51413 0.56689 RFO step: Lambda=-2.71531047D-08. 1 2 0.00126835 0.00000094 0.00000057 0.00000007 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 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 3.71567 3.45404 2.62381 2.54957 2.88310 2.64367 2.71459 2.88877 2.09433 2.09369 2.70139 2.74632 2.70531 2.07073 2.70545 2.68074 2.67666 2.63379 2.07150 2.06749 2.62301 2.72470 2.86024 2.06569 2.66819 2.07122 2.67270 2.07256 2.66558 2.06701 2.66193 2.06686 2.07951 2.09033 2.09041 2.06790 2.11201 2.09342 2.07751 2.00401 1.90586 1.89710 1.89396 1.90575 1.85111 2.08677 2.18572 2.01069 2.11427 2.09687 2.07205 2.15607 2.06284 2.06427 2.11044 2.10670 2.06562 2.11468 2.07496 2.09354 2.10884 2.04611 2.12823 2.08784 2.07231 2.12303 2.13458 2.05913 2.08947 2.07409 2.11584 2.09325 2.11595 2.08755 2.07967 2.11799 2.09001 2.07518 2.07572 2.10376 2.10371 2.07342 2.10462 2.10514 1.91252 1.94049 1.94037 1.89949 1.89901 1.87080 2.08263 2.08291 2.11765 0.00020 -3.14022 0.00019 3.14138 -2.22943 1.92254 -0.08953 0.93622 -1.19500 3.07612 -3.11326 0.02654 0.00449 -3.13889 3.11112 -0.03558 -0.00689 3.12959 0.83032 -2.34298 2.96796 -0.20534 -1.30492 1.80496 0.00048 -3.13934 3.14028 0.00046 3.13955 -0.00322 -0.00042 3.14000 0.00097 -3.13959 3.14083 0.00027 3.14138 0.00065 0.00090 -3.13983 3.10416 -0.04265 -0.00645 3.12993 -3.10468 0.03590 0.00600 -3.13660 0.00417 -3.13832 -3.13226 0.00843 -3.14050 0.00072 0.00007 3.14128 -0.00032 -3.14154 -3.14151 0.00046 0.00348 2.10397 -2.09633 -3.13850 -1.03801 1.04487 0.00241 -3.13997 -3.13399 0.00681 -0.00153 -3.14091 3.14107 0.00168 3.14010 0.00228 -0.00070 -3.13853 -3.14054 -0.00271 -0.00115 3.13667 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 -0.00014 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00012 -0.00005 0.00003 -0.00002 -0.00006 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00009 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00006 -0.00044 -0.00046 -0.00041 -0.00033 -0.00035 -0.00030 0.00015 0.00014 0.00005 0.00003 -0.00014 -0.00009 -0.00004 0.00002 -0.00069 -0.00074 -0.00068 -0.00073 -0.00076 -0.00081 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00006 -0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00008 0.00006 0.00001 -0.00011 -0.00007 -0.00006 -0.00002 0.00013 0.00010 0.00008 0.00005 -0.00001 0.00003 -0.00007 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00006 -0.00003 -0.00002 -0.00004 0.00003 0.00004 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-0.00003 0.00008 -0.00002 -0.00002 0.00004 0.00004 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00012 -0.00011 -0.00002 -0.00002 0.00007 -0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00011 0.00001 -0.00009 0.00010 0.00010 0.00001 -0.00002 -0.00004 0.00006 -0.00007 0.00034 -0.00028 0.00044 -0.00015 -0.00012 -0.00019 -0.00013 -0.00010 -0.00017 -0.00001 0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00166 -0.00192 -0.00162 -0.00189 -0.00159 -0.00185 0.00015 0.00009 0.00001 -0.00005 0.00016 -0.00025 0.00029 -0.00012 -0.00003 -0.00004 -0.00017 -0.00017 -0.00016 -0.00024 0.00023 0.00015 -0.00018 -0.00021 0.00008 0.00005 0.00015 0.00025 -0.00011 0.00000 -0.00010 -0.00003 -0.00010 -0.00002 -0.00015 -0.00007 -0.00014 -0.00007 0.00039 0.00032 -0.00034 -0.00042 -0.00031 -0.00025 -0.00030 0.00039 0.00045 0.00040 -0.00002 -0.00003 0.00001 0.00000 0.00008 0.00007 -0.00002 -0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00007 -0.00002 -0.00006 -0.00001 3.71574 3.45392 2.62391 2.54965 2.88308 2.64373 2.71453 2.88881 2.09431 2.09368 2.70137 2.74628 2.70535 2.07074 2.70544 2.68071 2.67668 2.63383 2.07151 2.06748 2.62304 2.72461 2.86034 2.06571 2.66823 2.07122 2.67270 2.07257 2.66553 2.06701 2.66193 2.06685 2.07949 2.09034 2.09040 2.06783 2.11195 2.09350 2.07749 2.00408 1.90590 1.89703 1.89388 1.90572 1.85118 2.08675 2.18569 2.01074 2.11431 2.09681 2.07206 2.15608 2.06284 2.06427 2.11056 2.10660 2.06560 2.11466 2.07502 2.09350 2.10888 2.04610 2.12821 2.08788 2.07233 2.12297 2.13462 2.05908 2.08948 2.07414 2.11582 2.09323 2.11597 2.08757 2.07964 2.11802 2.09000 2.07516 2.07568 2.10378 2.10373 2.07337 2.10466 2.10516 1.91240 1.94049 1.94028 1.89959 1.89910 1.87081 2.08261 2.08286 2.11771 0.00013 -3.13988 -0.00009 -3.14137 -2.22958 1.92242 -0.08972 0.93609 -1.19510 3.07595 -3.11327 0.02660 0.00447 -3.13885 3.11110 -0.03561 -0.00690 3.12958 0.82866 -2.34490 2.96634 -0.20723 -1.30651 1.80311 0.00064 -3.13925 3.14029 0.00040 3.13971 -0.00347 -0.00013 3.13987 0.00094 -3.13963 3.14066 0.00010 3.14122 0.00041 0.00113 -3.13968 3.10398 -0.04286 -0.00637 3.12998 -3.10453 0.03616 0.00590 -3.13660 0.00407 -3.13835 -3.13236 0.00841 -3.14065 0.00064 -0.00007 3.14121 0.00007 -3.14122 3.14133 0.00004 0.00317 2.10371 -2.09663 -3.13811 -1.03757 1.04527 0.00239 -3.14000 -3.13398 0.00681 -0.00145 -3.14084 3.14105 0.00165 3.14015 0.00227 -0.00065 -3.13853 -3.14061 -0.00273 -0.00121 3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.005089 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.374389e-08 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 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 12 8 13 5 7 10 9 21 22 7 8 12 23 11 15 16 11 24 25 14 14 19 26 17 27 18 28 20 29 20 30 31 32 33 1.9662 1.8278 1.3885 1.3492 1.5257 1.399 1.4365 1.5287 1.1083 1.1079 1.4295 1.4533 1.4316 1.0958 1.4317 1.4186 1.4164 1.3937 1.0962 1.0941 1.388 1.4418 1.5136 1.0931 1.4119 1.096 1.4143 1.0968 1.4106 1.0938 1.4086 1.0937 1.1004 1.1062 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 7 4 4 4 9 9 21 7 7 8 4 4 6 3 3 6 5 5 15 4 4 11 8 8 10 2 2 6 3 3 14 12 12 13 9 9 17 9 9 18 15 15 20 16 16 20 13 13 13 31 31 32 1 1 17 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 13 7 10 10 9 21 22 21 22 22 8 12 12 6 23 23 6 11 11 15 16 16 11 24 24 10 25 25 6 14 14 14 19 19 13 26 26 17 27 27 18 28 28 20 29 29 20 30 30 31 32 33 32 33 33 17 18 18 118.4817 121.0095 119.9439 119.0325 114.8216 109.1977 108.6961 108.5159 109.1913 106.0605 119.5634 125.2323 115.2043 121.1389 120.1415 118.7195 123.5338 118.1921 118.2741 120.9194 120.7052 118.3513 121.1622 118.8862 119.951 120.8279 117.2334 121.9387 119.6245 118.7346 121.6408 122.3026 117.9794 119.718 118.8368 121.2288 119.9343 121.2351 119.6077 119.1565 121.3521 119.7489 118.899 118.9297 120.5368 120.5335 118.7984 120.5859 120.6156 109.5792 111.1817 111.1749 108.8328 108.8051 107.1891 119.3257 119.3417 121.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 5 5 16 16 5 5 15 15 4 4 24 24 2 2 6 6 3 3 19 19 3 3 3 14 14 14 9 9 27 27 9 9 28 28 15 15 29 29 16 16 30 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 13 13 5 5 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 6 11 14 19 9 21 22 9 21 22 6 23 6 23 11 24 11 24 15 16 15 16 15 16 4 23 4 23 3 11 3 11 2 14 2 14 10 25 10 25 17 27 17 27 18 28 18 28 8 25 8 25 13 26 13 26 12 26 12 26 31 32 33 31 32 33 20 29 20 29 20 30 20 30 1 18 1 18 1 17 1 0.0113 -179.9213 0.0106 -180.0122 -127.7369 110.1535 -5.1297 53.6413 -68.4684 176.2485 -178.3767 1.5206 0.2575 -179.8453 178.2541 -2.0386 -0.3949 179.3123 47.5738 -134.2431 170.0518 -11.7651 -74.7664 103.4167 0.0277 -179.8709 179.9248 0.0261 179.883 -0.1844 -0.0241 179.9085 0.0554 -179.8854 179.9564 0.0157 179.988 0.0371 0.0517 -179.8992 177.8553 -2.4434 -0.3696 179.3317 -177.8849 2.0572 0.3439 -179.714 0.2389 -179.8126 -179.4653 0.4833 -179.9374 0.041 0.0039 179.9823 -0.0183 -179.997 180.0049 0.0262 0.1992 120.5485 -120.1111 -179.823 -59.4737 59.8666 0.1382 -179.907 -179.5644 0.3904 -0.0874 -179.9609 179.97 0.0965 179.9145 0.1304 -0.0402 -179.8244 -179.9395 -0.1554 -0.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.54559999999975 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.381386 0.000000 9.910648 4.530012 0.000000 6.928895 4.468502 4.209151 0.000000 6.203075 5.375375 5.713510 1.505554 0.000000 8.807728 2.722323 2.469026 2.431023 3.821895 0.000000 7.892550 3.091965 3.751906 1.377115 2.510392 1.425460 0.000000 8.826023 4.019977 1.390633 2.819094 4.324036 1.426408 2.461034 0.000000 4.697512 6.401809 6.430432 2.502404 1.505700 4.771167 3.577582 5.088322 0.000000 6.952696 5.360056 3.676258 1.432485 2.528021 2.817826 2.436181 2.427134 3.068593 0.000000 7.927456 5.191879 2.423687 2.436657 3.794167 2.469568 2.827702 1.434097 4.354927 1.369182 0.000000 9.955162 1.723531 2.806545 3.766739 5.036544 1.429823 2.526388 2.425430 6.012432 4.244992 3.747222 0.000000 10.856623 4.008743 1.334652 5.017483 6.502584 2.802923 4.226216 2.348373 7.309655 4.774136 3.644571 2.413190 0.000000 10.913058 2.674296 2.433091 4.873700 6.248573 2.443592 3.769230 2.780826 7.164149 5.048788 4.214831 1.368837 1.441546 0.000000 4.171693 6.268817 6.442130 3.038726 2.521646 4.827000 3.784967 5.190533 1.404741 3.590425 4.638123 5.930820 7.223574 7.032500 0.000000 4.172989 7.748043 7.454355 3.624354 2.523019 5.999148 4.841816 6.144442 1.402765 3.864369 5.185781 7.302736 8.445136 8.416596 2.427107 0.000000 2.866972 7.515488 7.465879 4.359693 3.807518 6.077491 5.137246 6.304303 2.430556 4.671725 5.648825 7.156846 8.285949 8.180656 1.396259 2.805240 0.000000 2.865908 8.793246 8.360377 4.789587 3.809621 7.049839 5.963430 7.115324 2.429990 4.888252 6.110359 8.335143 9.376026 9.403401 2.804143 1.398356 2.436576 0.000000 12.072482 5.203950 2.428554 6.468902 7.964544 4.295252 5.718286 3.712372 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233 234 235 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.95897 0.82081 0.81727 0.06682 0.07332 0.10129 1.17443 0.81404 0.77298 0.35139 0.88936 0.83107 0.83548 -0.06560 0.13219 0.12136 1.17431 0.81398 0.74897 0.51883 0.91413 0.87832 0.85126 0.12135 0.17987 0.11159 1.17435 0.81399 0.75295 0.54146 0.90414 0.88728 0.83974 0.16031 0.17258 0.12277 1.17437 0.81402 0.75322 0.54404 0.88774 0.89245 0.84876 0.10396 0.21914 0.21987 1.17436 0.81405 0.75524 0.51334 0.87945 0.89228 0.85795 -0.03594 0.15287 0.17403 1.17436 0.81405 0.75494 0.50883 0.91222 0.88062 0.83668 0.14196 0.08483 0.06171 1.17416 0.81428 0.72585 0.71829 0.89209 0.94083 0.91812 0.16534 0.24287 0.20719 1.17446 0.81400 0.74742 0.66490 0.81835 0.91689 0.82505 0.03673 0.11746 0.12995 0.50864 0.26282 0.50844 0.25653 0.51495 0.22380 0.51692 0.23388 0.51257 0.22079 0.51295 0.22598 0.51664 0.23111 0.51864 0.23484 0.51418 0.23479 0.51458 0.23410 0.50570 0.23716 0.50927 0.25904 0.50920 0.25889 -1.3965 -0.0562 1.5555 2.0912 -132.5879 -128.3225 -133.9188 -9.4654 7.6135 -3.9543 -0.9782 3.2872 -2.3091 -9.4654 7.6135 -3.9543 -272.4521 -54.2137 11.9850 -12.9897 -16.7964 9.1655 -33.8174 -13.4992 -1.0728 -3.8846 -11328.2652 -1158.2321 -1439.5993 76.0926 714.5329 337.5020 -168.0596 558.5640 -167.2934 -2068.1394 -2200.9131 -419.1910 -134.1730 192.6875 126.8240 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 0 333.54559999999975 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.861114 0.000000 10.260277 4.660665 0.000000 7.123294 4.584880 4.258218 0.000000 6.324343 5.480951 5.782803 1.525670 0.000000 9.151020 2.824393 2.503859 2.463520 3.867352 0.000000 8.188130 3.187723 3.784568 1.398971 2.546362 1.429514 0.000000 9.154662 4.142229 1.388461 2.870751 4.395900 1.453292 2.491102 0.000000 4.796231 6.631841 6.570781 2.573447 1.528670 4.912117 3.706791 5.230322 0.000000 7.123205 5.473607 3.702634 1.436502 2.564979 2.835527 2.443608 2.457084 3.121963 0.000000 8.174899 5.300853 2.419852 2.465376 3.852792 2.476461 2.836815 1.431664 4.453237 1.393740 0.000000 10.354843 1.827801 2.833314 3.804581 5.086654 1.431586 2.540500 2.435868 6.172676 4.263846 3.747995 0.000000 11.263116 4.121551 1.349174 5.073754 6.576656 2.834807 4.261407 2.352603 7.473583 4.808643 3.650435 2.436415 0.000000 11.341367 2.776129 2.445056 4.923723 6.314145 2.461891 3.798189 2.781810 7.335768 5.074668 4.213458 1.388035 1.441848 0.000000 4.247990 6.647198 6.531483 3.086007 2.564715 5.000721 3.972566 5.285794 1.418588 3.511915 4.615177 6.168273 7.382216 7.256601 0.000000 4.248084 7.951617 7.712744 3.757630 2.560143 6.190911 4.988111 6.393338 1.416426 4.073531 5.440584 7.490878 8.700947 8.639106 2.434547 0.000000 2.927905 7.948583 7.627601 4.448989 3.868224 6.308939 5.360512 6.466132 2.466428 4.657199 5.692901 7.457945 8.521664 8.479017 1.411946 2.823665 0.000000 2.926568 9.079884 8.671558 4.945417 3.867938 7.299340 6.160378 7.409231 2.468039 5.100063 6.388323 8.596180 9.698666 9.701357 2.826254 1.414333 2.457721 0.000000 12.508502 5.327045 2.455050 6.544465 8.058723 4.348382 5.774604 3.734255 8.909348 6.144882 4.873343 3.819951 1.513574 2.556080 8.764983 10.111768 9.834771 11.064520 0.000000 1.966249 9.059570 8.617390 5.205023 4.358171 7.331009 6.295365 7.423400 2.829982 5.326629 6.480924 8.563213 9.601792 9.612533 2.431080 2.429827 1.410566 1.408633 10.922805 0.000000 6.761269 6.073712 6.209544 2.160540 1.108270 4.434269 3.195979 4.855159 2.154328 2.913022 4.203823 5.658300 7.050753 6.847412 3.451748 2.619508 4.618086 4.030980 8.505353 4.828069 0.000000 6.747910 5.048960 6.254011 2.153802 1.107935 4.035741 2.607768 4.879678 2.162833 3.465064 4.618290 5.034065 6.859559 6.364084 2.963196 3.164417 4.254187 4.400795 8.370328 4.818736 1.770644 0.000000 8.459863 2.737163 4.675168 2.167346 2.758950 2.179374 1.095785 3.477986 3.970454 3.443702 3.932571 2.789727 4.926266 4.169010 4.245055 5.240300 5.630744 6.423890 6.424211 6.567355 3.420303 2.354170 0.000000 6.488968 6.536396 4.579499 2.187815 2.751818 3.931611 3.429448 3.450031 2.897197 1.096190 2.160945 5.359919 5.774298 6.141245 3.409517 3.519984 4.342061 4.432017 7.033909 4.766897 2.900357 3.815308 4.341651 0.000000 8.449852 6.258807 2.600415 3.468624 4.743672 3.455848 3.930650 2.163380 5.164050 2.180096 1.094068 4.597800 3.945862 4.810255 5.281399 5.998283 6.191930 6.820801 4.908193 6.892211 5.000843 5.599501 5.026334 2.519900 0.000000 12.282038 2.911165 3.419542 5.914189 7.245773 3.458151 4.701986 3.874276 8.293297 6.150734 5.305785 2.166758 2.201546 1.093116 8.180243 9.617940 9.395307 10.683874 2.762164 10.566401 7.785547 7.190120 4.898534 7.223990 5.876346 0.000000 5.096318 5.807147 5.859089 2.838982 2.769293 4.286114 3.394871 4.667539 2.179461 3.365980 4.245060 5.337236 6.591765 6.395822 1.096040 3.430552 2.168598 3.922248 7.963941 3.422186 3.819218 3.006172 3.656177 3.578426 4.993451 7.275716 0.000000 5.094918 8.229706 8.026772 4.036771 2.765314 6.494978 5.272101 6.702916 2.179629 4.356788 5.735394 7.795318 9.020603 8.954255 3.432529 1.096750 3.920371 2.168515 10.434468 3.419943 2.365769 3.353406 5.498413 3.771288 6.280080 9.932448 4.343068 0.000000 3.029342 8.214467 7.872199 5.127073 4.745020 6.684067 5.876197 6.816915 3.457197 5.287101 6.147186 7.729093 8.702053 8.668401 2.181610 3.917478 1.093815 3.447577 9.944135 2.180330 5.587787 5.052659 6.136412 5.063819 6.598544 9.536548 2.501745 5.014175 0.000000 3.029352 10.077231 9.594470 5.875621 4.743257 8.276830 7.128804 8.342807 3.458294 5.964872 7.254723 9.594477 10.660516 10.697708 3.919983 2.184219 3.448361 1.093734 12.013865 2.179392 4.713801 5.269230 7.386516 5.197962 7.615439 11.692113 5.015966 2.500950 4.350434 0.000000 12.451921 6.226464 2.520063 6.777907 8.302669 4.829888 6.211711 3.907282 9.054993 6.149140 4.788908 4.585013 2.148989 3.461867 8.913960 10.179161 9.908534 11.072422 1.100429 10.933762 8.702066 8.745450 6.989541 6.918412 4.577577 3.824825 8.184824 10.497440 10.018563 11.981189 0.000000 13.392436 5.500559 3.196242 7.112745 8.600643 4.858783 6.268771 4.388214 9.578788 6.791822 5.561049 4.173343 2.173565 2.868159 9.546861 10.764270 10.683617 11.795895 1.106154 11.742667 8.960056 8.859849 6.836392 7.699625 5.630744 2.809213 8.765098 11.002081 10.852472 12.727294 1.794546 0.000000 12.778807 5.504119 3.193666 7.112274 8.608308 4.858589 6.269119 4.386180 9.379960 6.788529 5.557336 4.175004 2.173512 2.870737 9.085686 10.639491 10.094702 11.527321 1.106196 11.263703 9.160893 8.854029 6.838157 7.693496 5.625490 2.814174 8.204042 11.048966 10.091221 12.514755 1.794269 1.780582 0.000000 0.5857925 0.0756221 0.0724924 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11175 NPrTT= 56054 LenC2= 9596 LenP2D= 30696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 4.82D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1182.43290780794 -1182.50699152658 -0.074083718639 -1182.68507118532 -0.178079658735 -1182.11477354462 0.570297640698 -1182.68257655984 -0.567803015219 -1182.75309254073 -0.070515980889 -1182.75331939155 -0.000226850824 -1182.75339263669 -0.000073245138 -1182.75341228855 -0.000019651859 -1182.75341464652 -0.000002357973 -1182.75341470603 -0.000000059514 -1182.75341471472 -0.000000008682 -1182.75341471568 -0.000000000965 -1182.75341471573 -0.000000000053 -1182.75341471574 -0.000000000008 -1182.75341472 15 1.169753339132e+03 -5.659459149775e+03 1.860281190130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.49424222e-01 -2.21149758e-02 6.12000177e-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 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015538806 0.002818047 -0.012058241 0.004126398 0.033740980 0.032563578 0.009053060 -0.010370810 -0.004659714 0.006662648 -0.006417732 0.001470552 0.000005122 -0.000692308 0.016439757 0.002349841 0.004394855 0.004677959 -0.010576805 0.007474273 0.001198219 -0.007125900 -0.008066429 -0.011074833 -0.002272924 -0.004841004 0.007119948 0.014208907 0.000695650 0.007722595 -0.017074804 0.000139354 -0.008706654 0.007206630 -0.020941936 -0.015063040 -0.000124224 0.005772699 0.005152226 -0.011467687 -0.007264283 -0.012535446 -0.003933015 0.002296913 0.000526412 -0.000203946 -0.001901785 0.001453351 -0.001472461 0.009541810 -0.005789979 0.008494861 -0.008153516 0.000560331 -0.009217692 -0.005747776 -0.010002235 -0.000937391 -0.000511642 0.001043878 0.002804183 0.001558800 -0.003610689 -0.003552917 -0.001084562 -0.003287989 0.001171436 0.001571808 0.002466815 0.002142203 -0.002199013 -0.000996306 -0.001737959 -0.000175009 -0.000861478 -0.002081324 0.002544087 0.001209776 -0.002632904 0.002264635 -0.000277302 -0.000611120 -0.003432917 0.003102938 0.001032595 0.001415752 -0.001593642 0.002287614 -0.000838028 -0.000845794 0.003678172 0.000393586 0.002285462 -0.003871310 0.001316097 0.003079251 -0.001868093 0.004699405 -0.000709706 0.033740980 0.007898743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.76399371424 -1182.76404854430 -0.000054830060 -1182.76404854216 0.000000002145 -1182.76404875262 -0.000000210468 -1182.76404881467 -0.000000062048 -1182.76404882047 -0.000000005803 -1182.76404882058 -0.000000000105 -1182.76404882062 -0.000000000046 -1182.76404882063 -0.000000000009 -1182.76404882 9 1.168908416249e+03 -5.608968212105e+03 1.835506113870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21404 0.78298 1.07441 1.35963 1.22548 0.29897 0.54444 0.43395 0.01473 0.02581 0.01925 0.74384 1.22401 0.97487 1.00967 1.09055 0.92660 1.80317 1.79313 1.79111 0.22720 0.22828 0.22841 0.92919 0.79836 0.77278 0.96522 0.79232 0.75324 1.15977 0.83026 0.88847 0.75935 0.91443 0.99014 1.01686 -0.06612 0.25093 0.28128 1.17441 0.81394 0.75571 0.40748 0.89065 0.84038 0.84495 -0.09655 -0.08176 -0.07558 1.17421 0.81410 0.71813 0.74025 0.86211 0.94076 0.89528 0.10374 0.30078 0.17347 1.17431 0.81378 0.75310 0.40002 0.90779 0.84869 0.86515 -0.15374 -0.04261 -0.04313 1.17434 0.81391 0.74594 0.59995 0.89375 0.86407 0.86879 0.15814 0.23586 0.23400 1.17439 0.81379 0.76398 0.43334 0.87827 0.85785 0.84070 0.06332 0.13401 0.17465 1.17441 0.81401 0.75576 0.39510 0.88352 0.85061 0.84183 -0.09209 -0.09696 -0.04259 1.17439 0.81399 0.75223 0.56831 0.92303 0.84282 0.84632 0.13570 0.18637 0.11371 1.17439 0.81398 0.75495 0.55660 0.89945 0.84493 0.86684 0.02768 0.19447 0.18906 1.17452 0.81379 0.74721 0.70584 0.95000 0.79314 0.78225 0.04941 0.09436 0.08987 1.17447 0.81405 0.77259 0.36713 0.88586 0.81416 0.83842 -0.06733 0.13981 0.11694 1.17434 0.81400 0.75031 0.52789 0.91365 0.86359 0.85337 0.12187 0.18491 0.09910 1.17438 0.81401 0.75269 0.55813 0.91069 0.85768 0.84476 0.15245 0.18648 0.11660 1.17440 0.81404 0.75251 0.56038 0.89097 0.86485 0.85527 0.08614 0.22011 0.22491 1.17439 0.81408 0.75561 0.52507 0.88085 0.86526 0.86810 -0.05599 0.16516 0.18711 1.17439 0.81408 0.75516 0.52329 0.91971 0.85643 0.83778 0.12988 0.11564 0.04882 1.17419 0.81430 0.72550 0.72439 0.88337 0.93775 0.91567 0.16435 0.23419 0.20897 1.17454 0.81401 0.74875 0.67147 0.79938 0.89216 0.82853 0.03432 0.13496 0.12839 0.50968 0.26077 0.50998 0.25234 0.51210 0.22788 0.51420 0.23720 0.51162 0.22291 0.51005 0.22988 0.51376 0.23620 0.51520 0.24450 0.51233 0.23691 0.51252 0.23650 0.50659 0.23734 0.50652 0.26246 0.50649 0.26235 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 Br Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.006319 -0.051938 -0.025382 0.526371 -0.722827 0.476628 -0.588754 -0.134292 0.516398 -0.356869 -0.322357 -0.200383 0.143904 -0.303039 -0.367878 -0.443570 -0.179646 -0.175192 -0.782687 -0.226512 0.229547 0.237681 0.260020 0.248597 0.265473 0.260064 0.250033 0.240295 0.250763 0.250986 0.256064 0.231021 0.231161 0.00000 -6.23603224e-01 -1.24626205e-01 5.21639826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5850 -0.3168 1.3259 2.0906 -133.1974 -130.7821 -133.9497 -8.3934 9.0043 -4.9611 -0.5544 1.8610 -1.3066 -8.3934 9.0043 -4.9611 -302.4637 -47.7734 -1.7359 -18.5095 -16.6069 10.7005 -29.6284 -13.3606 -5.8272 -6.5599 -12204.4092 -1071.6842 -1521.2350 124.0213 805.5610 405.3999 -203.7831 600.2639 -203.6859 -2221.6045 -2370.9824 -412.9955 -171.4683 214.3425 150.1718 0 -1182.7640488 8.135E-9 1.896E-5 -0.4121594,1.3836192,-0.9714598,-6.2402893,6.6944586,-3.6884465 C01 [X(C17H13Br1Cl1N1)] -0.6236032 -0.1246262 0.5216398 @ 0.000005906 0.000001537 -0.000001630 -0.000003681 -0.000003903 -0.000014331 -0.000001271 -0.000040053 -0.000031819 0.000017471 -0.000025857 -0.000032684 -0.000013353 0.000001444 0.000047619 0.000011990 0.000009729 -0.000011677 -0.000023194 0.000012929 -0.000003863 0.000016775 -0.000025934 0.000041047 0.000002161 0.000017358 -0.000036718 0.000017990 0.000018646 0.000036433 -0.000010859 0.000014109 -0.000009294 0.000003508 0.000006365 0.000010557 0.000014217 0.000088770 0.000019396 -0.000010943 -0.000036618 -0.000020278 -0.000005326 -0.000018219 0.000019824 -0.000001741 0.000016737 0.000011695 0.000028854 0.000002696 -0.000017873 0.000022083 -0.000004265 -0.000005416 -0.000045218 -0.000030196 -0.000022066 -0.000046467 0.000004804 0.000021625 0.000006856 0.000003896 -0.000012681 -0.000005642 0.000001688 -0.000006337 0.000001393 0.000000656 -0.000000446 -0.000003125 -0.000006971 -0.000001708 0.000004654 -0.000003640 0.000004997 -0.000003568 -0.000000467 -0.000001796 0.000001011 0.000000068 -0.000003345 0.000000034 0.000004367 0.000004645 -0.000000019 -0.000002695 -0.000000956 -0.000001740 0.000005939 0.000002612 0.000013753 -0.000006744 0.000007067 -0.000000496 -0.000000623 0.000001755 0.000007986 -0.000005553 0.000005644 333.54559999999975 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000269151 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13BrClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.54559999999975 0 1 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15350.inp" -scrdir="/scratch/" chk=000269151-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 000269151 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000043 0.041478 0.014307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.281911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.7896716283 235 539 235 73 73 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 33 33 33 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 0 333.54559999999975 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.861113 0.000000 10.260277 4.660664 0.000000 7.123294 4.584879 4.258218 0.000000 6.324342 5.480952 5.782804 1.525671 0.000000 9.151019 2.824393 2.503859 2.463519 3.867352 0.000000 8.188129 3.187722 3.784568 1.398971 2.546363 1.429514 0.000000 9.154662 4.142229 1.388461 2.870751 4.395900 1.453292 2.491102 0.000000 4.796230 6.631840 6.570781 2.573447 1.528670 4.912117 3.706791 5.230323 0.000000 7.123204 5.473606 3.702634 1.436502 2.564979 2.835527 2.443608 2.457085 3.121963 0.000000 8.174899 5.300853 2.419852 2.465376 3.852792 2.476461 2.836815 1.431664 4.453237 1.393740 0.000000 10.354843 1.827801 2.833313 3.804580 5.086654 1.431586 2.540500 2.435868 6.172675 4.263846 3.747995 0.000000 11.263116 4.121550 1.349173 5.073753 6.576656 2.834807 4.261407 2.352602 7.473583 4.808642 3.650434 2.436415 0.000000 11.341366 2.776128 2.445056 4.923722 6.314146 2.461891 3.798189 2.781810 7.335768 5.074668 4.213458 1.388035 1.441848 0.000000 4.247990 6.647197 6.531483 3.086007 2.564716 5.000720 3.972565 5.285794 1.418588 3.511914 4.615177 6.168273 7.382215 7.256600 0.000000 4.248084 7.951616 7.712744 3.757630 2.560142 6.190910 4.988111 6.393337 1.416425 4.073531 5.440584 7.490877 8.700946 8.639106 2.434547 0.000000 2.927905 7.948583 7.627601 4.448989 3.868225 6.308939 5.360513 6.466133 2.466429 4.657199 5.692902 7.457945 8.521664 8.479017 1.411947 2.823665 0.000000 2.926568 9.079883 8.671558 4.945417 3.867937 7.299339 6.160378 7.409231 2.468038 5.100063 6.388323 8.596180 9.698666 9.701357 2.826254 1.414333 2.457721 0.000000 12.508502 5.327045 2.455050 6.544464 8.058724 4.348382 5.774604 3.734255 8.909348 6.144882 4.873343 3.819952 1.513575 2.556080 8.764983 10.111768 9.834772 11.064520 0.000000 1.966248 9.059570 8.617390 5.205023 4.358170 7.331009 6.295365 7.423400 2.829982 5.326629 6.480924 8.563212 9.601791 9.612532 2.431080 2.429827 1.410565 1.408634 10.922804 0.000000 6.761269 6.073712 6.209545 2.160541 1.108269 4.434269 3.195980 4.855159 2.154328 2.913023 4.203823 5.658300 7.050753 6.847412 3.451749 2.619507 4.618086 4.030980 8.505354 4.828069 0.000000 6.747909 5.048960 6.254010 2.153802 1.107935 4.035741 2.607768 4.879678 2.162833 3.465064 4.618289 5.034065 6.859558 6.364084 2.963196 3.164416 4.254188 4.400794 8.370328 4.818736 1.770644 0.000000 8.459862 2.737163 4.675168 2.167346 2.758950 2.179374 1.095785 3.477986 3.970454 3.443702 3.932570 2.789726 4.926265 4.169010 4.245055 5.240299 5.630744 6.423889 6.424211 6.567355 3.420304 2.354170 0.000000 6.488967 6.536396 4.579500 2.187815 2.751817 3.931610 3.429448 3.450031 2.897197 1.096190 2.160944 5.359919 5.774298 6.141245 3.409517 3.519983 4.342062 4.432017 7.033909 4.766897 2.900357 3.815308 4.341651 0.000000 8.449851 6.258806 2.600416 3.468623 4.743672 3.455848 3.930650 2.163380 5.164050 2.180096 1.094069 4.597800 3.945862 4.810255 5.281399 5.998282 6.191930 6.820801 4.908194 6.892210 5.000843 5.599501 5.026334 2.519899 0.000000 12.282038 2.911165 3.419541 5.914188 7.245773 3.458150 4.701985 3.874276 8.293296 6.150733 5.305785 2.166757 2.201546 1.093116 8.180242 9.617939 9.395307 10.683873 2.762165 10.566400 7.785547 7.190119 4.898533 7.223989 5.876346 0.000000 5.096318 5.807146 5.859089 2.838982 2.769293 4.286114 3.394871 4.667539 2.179461 3.365980 4.245061 5.337236 6.591765 6.395822 1.096039 3.430551 2.168599 3.922248 7.963942 3.422185 3.819219 3.006172 3.656177 3.578426 4.993451 7.275716 0.000000 5.094918 8.229705 8.026772 4.036771 2.765313 6.494977 5.272101 6.702916 2.179628 4.356788 5.735394 7.795318 9.020602 8.954254 3.432529 1.096750 3.920371 2.168514 10.434468 3.419943 2.365769 3.353406 5.498413 3.771288 6.280080 9.932447 4.343068 0.000000 3.029342 8.214467 7.872200 5.127074 4.745021 6.684068 5.876197 6.816916 3.457197 5.287101 6.147187 7.729093 8.702054 8.668402 2.181611 3.917478 1.093815 3.447578 9.944135 2.180330 5.587788 5.052660 6.136412 5.063819 6.598545 9.536548 2.501746 5.014175 0.000000 3.029352 10.077231 9.594470 5.875622 4.743257 8.276831 7.128804 8.342807 3.458295 5.964873 7.254724 9.594477 10.660517 10.697709 3.919984 2.184220 3.448361 1.093734 12.013866 2.179393 4.713802 5.269231 7.386516 5.197962 7.615439 11.692113 5.015966 2.500951 4.350435 0.000000 12.451921 6.226464 2.520063 6.777907 8.302670 4.829888 6.211712 3.907283 9.054994 6.149140 4.788908 4.585013 2.148989 3.461868 8.913960 10.179161 9.908535 11.072422 1.100429 10.933762 8.702067 8.745450 6.989541 6.918412 4.577578 3.824825 8.184824 10.497440 10.018564 11.981189 0.000000 13.392435 5.500559 3.196242 7.112744 8.600643 4.858784 6.268771 4.388214 9.578788 6.791822 5.561049 4.173343 2.173566 2.868159 9.546861 10.764270 10.683618 11.795894 1.106155 11.742666 8.960057 8.859848 6.836392 7.699625 5.630744 2.809213 8.765098 11.002081 10.852472 12.727294 1.794546 0.000000 12.778807 5.504119 3.193666 7.112274 8.608309 4.858590 6.269119 4.386180 9.379961 6.788529 5.557336 4.175004 2.173512 2.870737 9.085686 10.639491 10.094703 11.527321 1.106196 11.263703 9.160894 8.854029 6.838157 7.693496 5.625491 2.814174 8.204042 11.048966 10.091221 12.514756 1.794269 1.780583 0.000000 C17H13BrClN 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 0 333.54559999999975 AuxInfo=1/0/N:19,15,16,10,17,18,11,14,5,7,13,9,4,20,6,12,8,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33BrClN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s5;s4;s8s10;s2s6;s3;s12s13;s9;s9;s15;s16;s13;s1s17s18;s5;s5;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5857926 0.0756221 0.0724924 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= 11175 NPrTT= 56054 LenC2= 9596 LenP2D= 30696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 4.82D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1182.47022945623 -1182.48843174007 -0.018202283840 -1182.63759887335 -0.149167133287 -1181.96241205045 0.675186822907 -1182.69707253237 -0.734660481927 -1182.75911606133 -0.062043528953 -1182.76338396855 -0.004267907228 -1182.76387468756 -0.000490719005 -1182.76400582224 -0.000131134676 -1182.76401239229 -0.000006570057 -1182.76401301263 -0.000000620336 -1182.76401306366 -0.000000051027 -1182.76401306920 -0.000000005546 -1182.76401306939 -0.000000000186 -1182.76401306955 -0.000000000159 -1182.76401306954 0.000000000010 -1182.76401307 16 1.168908627167e+03 -5.608968807239e+03 1.835506495374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 939524096 MDV= 554846287 LenX= 554846287 LenY= 554790621 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523527 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391072416. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.05D+02 1.34D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.33D+02 1.73D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.31D-01 1.29D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.24D-04 2.78D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 9.93D-08 4.77D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.65D-11 4.01D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.60D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.133 0.612 181.653 31.222 1.923 151.773 576.237 -7.419 375.456 89.162 -3.935 299.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.500S 2018-02-28T18:18:35.000+01:00 -100.71759 -14.00395 -9.98706 -9.96732 -9.96165 -9.95525 -9.94193 -9.93333 -9.93191 -9.93055 -9.92664 -9.92596 -9.92304 -9.92127 -9.92124 -9.92087 -9.92007 -9.91692 -9.89857 -9.19657 -7.02220 -7.00877 -7.00824 -0.87973 -0.81066 -0.80680 -0.78891 -0.75751 -0.72816 -0.72290 -0.69745 -0.69434 -0.68378 -0.65642 -0.61964 -0.59082 -0.56895 -0.55598 -0.54455 -0.53444 -0.48916 -0.47744 -0.45837 -0.45521 -0.43483 -0.41980 -0.41574 -0.40498 -0.40055 -0.39940 -0.39317 -0.38211 -0.37951 -0.37277 -0.36534 -0.35905 -0.34689 -0.34473 -0.33159 -0.32654 -0.32241 -0.31933 -0.31277 -0.29921 -0.28232 -0.27590 -0.26326 -0.25629 -0.24449 -0.23643 -0.22015 -0.21629 -0.21413 -0.09368 -0.06400 -0.05614 -0.05270 -0.04854 -0.02913 -0.02702 0.02106 0.04291 0.04945 0.05612 0.07609 0.08866 0.09332 0.09642 0.10129 0.11065 0.11701 0.12754 0.13320 0.14015 0.14412 0.14807 0.15095 0.15493 0.16002 0.16728 0.16942 0.18345 0.18434 0.19510 0.20189 0.20506 0.21129 0.22318 0.23646 0.24534 0.24613 0.25618 0.26240 0.26745 0.27632 0.28422 0.29293 0.29853 0.30684 0.30807 0.31632 0.32013 0.32432 0.32689 0.33217 0.33699 0.34132 0.34619 0.34815 0.35103 0.35270 0.36557 0.36976 0.37954 0.38477 0.39098 0.39316 0.39384 0.40157 0.40309 0.40945 0.41169 0.41545 0.42168 0.42865 0.43231 0.43889 0.44934 0.46216 0.46585 0.47844 0.49431 0.50246 0.50686 0.52395 0.53044 0.53337 0.54431 0.56132 0.57887 0.59881 0.60613 0.61432 0.63350 0.64540 0.65158 0.65678 0.66877 0.68326 0.69226 0.69549 0.71970 0.74013 0.75160 0.75669 0.79606 0.80313 0.82095 0.83084 0.86066 0.88134 0.90199 0.91374 0.92247 0.93654 0.94917 0.95800 0.97534 0.98282 0.99230 1.00650 1.01464 1.03983 1.05762 1.06614 1.08640 1.12732 1.14221 1.15767 1.16381 1.17963 1.19840 1.22230 1.26380 1.32001 1.35323 1.37005 1.38236 1.43850 1.45344 1.47250 5.86591 5.89929 5.92134 7.43661 8.85060 22.26079 22.32958 22.46833 22.50838 22.51229 22.55554 22.57176 22.60008 22.62008 22.62686 22.65710 22.67260 22.68767 22.72786 22.73450 22.76330 22.77760 31.54763 217.75960 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 Br Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.006317 -0.051997 -0.025469 0.526606 -0.722818 0.476511 -0.588803 -0.134079 0.516626 -0.356997 -0.322371 -0.200237 0.143865 -0.303120 -0.368190 -0.443627 -0.179555 -0.175168 -0.782699 -0.226531 0.229510 0.237653 0.260022 0.248610 0.265485 0.260087 0.250087 0.240290 0.250733 0.250997 0.256074 0.231025 0.231165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl N C C C C C C C C C C C C C C C C C 0.006317 -0.051997 -0.025469 0.526606 -0.255655 0.476511 -0.328782 -0.134079 0.516626 -0.108387 -0.056887 -0.200237 0.143865 -0.043033 -0.118103 -0.203338 0.071178 0.075828 -0.064435 -0.226531 0.00000 -6.86134204e-01 3.12770318e-01 3.28376667e-01 3.47132728e+02 6.12419116e-01 1.81652802e+02 3.12215447e+01 1.92250433e+00 1.51773493e+02 -6.9142 -1.7005 -0.0021 -0.0013 -0.0012 1.2878 13.4199 19.7439 27.4857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0416 19.5518 27.4275 69.8973 83.9841 100.2442 134.7826 136.5884 174.3178 189.1354 210.9226 234.1338 258.7863 287.4548 315.4251 339.0169 365.0867 382.3566 407.8775 420.2744 458.6031 487.9315 499.5168 528.5975 532.6429 583.3625 610.0140 623.1629 630.8117 667.0856 698.8343 727.8831 782.2336 788.2503 804.5026 824.4506 835.8083 839.5673 856.5336 873.8725 905.0081 925.3583 947.3968 966.7540 973.6672 977.3551 988.9155 996.1801 1005.4996 1045.4121 1060.5631 1108.8508 1123.7835 1149.1803 1185.1306 1188.3963 1196.4257 1214.1629 1254.5233 1268.2814 1285.8751 1294.2270 1307.5026 1351.4524 1373.1584 1377.7715 1389.3549 1390.4885 1394.9463 1455.3642 1458.6929 1464.5590 1467.2771 1473.5062 1490.5999 1542.1363 1580.9113 1588.4728 1597.1103 1631.8359 2975.6885 2983.4369 3023.1555 3060.8925 3120.7557 3127.5955 3132.4051 3134.9760 3138.3563 3167.4397 3168.4624 3169.5047 3170.6803 8.6022 4.5918 5.7785 2.8875 1.2771 6.0898 6.8639 6.8411 4.2537 5.4642 6.1167 3.8074 5.4548 5.1115 7.0418 2.7776 4.2644 7.2573 2.8705 3.5279 4.2187 4.0342 3.3419 4.9631 4.0053 5.9375 5.7166 5.0147 5.3423 3.9648 4.3700 3.9481 3.4113 3.0629 6.2090 1.5944 1.2502 4.3899 1.7443 1.3648 1.5991 2.8105 1.7361 1.7949 1.5304 2.1148 1.3917 4.9384 1.8169 1.5683 2.5876 1.3929 1.8628 1.5286 1.1206 1.1215 2.1780 1.8785 1.9098 3.8678 1.4628 2.5467 1.6317 3.3387 6.2168 3.3400 4.2587 1.3025 2.4699 1.2272 1.4502 2.6256 1.0467 2.0888 2.7981 6.5649 7.2663 8.1520 6.1362 6.9447 1.0599 1.0384 1.1004 1.0972 1.0981 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