Gaussian 09 GINC-KIMIK2035 CBGUSER 000116133 EM64L-G09RevD.01 29-Aug-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 205.59879999999993 0 1 AuxInfo=1/0/N:10,7,15,13,14,4,11,12,5,9,3,6,8,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,13.3/rA:35ClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s1s6;s7;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3776.inp" -scrdir="/scratch/" chk=000116133.chk nprocshared=4 mem=7GB #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 000116133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 9 3 6 7 4 16 17 5 18 19 8 20 21 9 22 23 10 24 25 11 12 26 27 28 29 30 13 31 14 32 15 33 15 34 35 1.7798 1.4581 1.4641 1.4639 1.5278 1.0977 1.0952 1.5308 1.0949 1.0994 1.5073 1.0967 1.098 1.5208 1.0981 1.0933 1.5193 1.0927 1.0972 1.387 1.3871 1.09 1.0947 1.0943 1.0955 1.096 1.3948 1.0863 1.3949 1.0864 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 6 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 8 8 20 2 2 2 9 9 22 2 2 2 10 10 24 5 5 11 1 1 1 6 6 26 7 7 7 28 28 29 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 6 7 7 4 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 12 12 6 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35 110.6152 110.6163 110.2822 110.3237 111.5633 111.5781 109.1948 106.6456 107.3588 111.0969 113.3432 107.2328 112.2466 108.3595 104.0779 111.7111 111.5596 110.0894 108.376 109.3477 105.5473 109.9992 111.1174 112.2023 110.5145 105.2859 107.5501 111.1878 111.5173 112.0485 104.2283 109.8543 107.6672 119.439 119.4397 121.1212 110.287 103.7579 107.7599 113.9656 111.6904 108.9311 112.4745 111.7744 109.606 108.9725 106.4493 107.2986 119.4454 121.1153 119.4392 119.4325 121.1066 119.4607 120.0031 120.008 119.9889 120.0057 120.0003 119.9939 119.9921 120.0121 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 5 5 12 12 5 5 11 11 8 8 31 31 8 8 32 32 11 11 33 33 12 12 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 4 16 17 9 22 23 9 22 23 10 24 25 10 24 25 5 18 19 5 18 19 5 18 19 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35 57.5069 -64.0513 175.8643 -179.9985 58.4433 -61.6411 -176.2262 61.0665 -59.382 61.0843 -61.623 177.9285 60.004 175.8644 -63.3621 -177.3072 -61.4468 59.3267 59.1288 -68.35 177.3674 -177.9187 54.6025 -59.6802 -62.2085 170.3127 56.0301 178.4597 -60.0623 56.7696 -53.4668 68.0112 -175.1569 60.9044 -177.6176 -60.7857 -90.0116 90.0022 146.6867 -33.2994 32.1055 -147.8806 -179.3284 -63.1107 60.8689 -56.2666 59.9511 -176.0693 59.5841 175.8018 -60.2185 -74.7252 48.2392 167.0677 165.0023 -72.0332 46.7952 49.8871 172.8516 -68.32 -179.997 0.1354 -0.0111 -179.8787 179.9918 -0.1608 0.0059 179.8533 0.0063 -179.9582 179.8761 -0.0883 0.0041 179.9559 -179.8458 0.1059 0.0036 -179.9787 179.9681 -0.0143 -0.0089 179.9735 -179.9606 0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44330 LenC2= 8142 LenP2D= 26271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00239 0.00281 0.00387 0.00460 0.00560 0.00853 0.00984 0.01535 0.01669 0.02156 0.02157 0.02158 0.02162 0.02180 0.02199 0.02219 0.02242 0.03625 0.04207 0.04313 0.04493 0.04828 0.04871 0.05021 0.05487 0.05588 0.05630 0.05645 0.05699 0.05725 0.05826 0.08419 0.09038 0.09082 0.09571 0.09767 0.12138 0.12584 0.12718 0.13008 0.13493 0.15221 0.15757 0.15860 0.15999 0.16000 0.16001 0.16005 0.16031 0.16081 0.16275 0.18116 0.20142 0.20743 0.21310 0.21991 0.21996 0.22143 0.22337 0.22659 0.23307 0.24545 0.25290 0.29025 0.29255 0.30479 0.30801 0.31294 0.32835 0.33788 0.33892 0.33927 0.33969 0.34026 0.34096 0.34199 0.34237 0.34262 0.34338 0.34435 0.34635 0.34730 0.34928 0.35180 0.35243 0.35271 0.35273 0.35304 0.35829 0.37071 0.39690 0.42013 0.42375 0.42909 0.46388 0.46568 0.47539 0.49149 RFO step: Lambda=-2.21027875D-08. 1 2 3 0.00186140 0.00000192 0.00000000 0.00000101 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.59367 2.80630 2.79877 2.80985 2.92022 2.11241 2.09017 2.93408 2.09413 2.09456 2.87424 2.09173 2.09358 2.89980 2.10219 2.08714 2.91153 2.09085 2.11393 2.68112 2.68409 2.07922 2.07767 2.08831 2.08643 2.08985 2.67228 2.07404 2.66909 2.07512 2.67171 2.07152 2.67376 2.07142 2.07085 1.99667 2.00314 1.98397 1.97464 1.93982 1.88177 1.90702 1.89656 1.85985 1.96827 1.91878 1.89977 1.90549 1.91525 1.85272 1.96445 1.87558 1.89816 1.93373 1.92122 1.86746 1.89422 1.96368 1.92203 1.91619 1.90298 1.86403 1.97727 1.87686 1.94002 1.89427 1.91519 1.85522 2.11676 2.10303 2.06302 1.92076 1.83888 1.84986 1.96462 1.95286 1.92987 1.95473 1.92443 1.92527 1.88303 1.87691 1.89771 2.11214 2.08147 2.08956 2.11288 2.08264 2.08764 2.09689 2.09234 2.09395 2.09643 2.09294 2.09380 2.08500 2.09932 2.09885 1.30708 -0.84602 -2.87835 -2.63701 1.49308 -0.53924 -2.32847 1.83069 -0.24658 1.60677 -0.51726 -2.59453 1.29277 -2.89724 -0.87327 -2.64549 -0.55231 1.47166 1.14305 -0.98783 -3.01038 -2.96906 1.18325 -0.83930 -0.94626 -3.07713 1.18350 -3.03265 -0.89894 1.11687 -0.89430 1.23941 -3.02797 1.12953 -3.01995 -1.00414 -1.72688 1.38437 2.45577 -0.71616 0.39372 -2.77821 -3.09054 -1.04510 1.14084 -0.93769 1.10775 -2.98950 1.09884 -3.13891 -0.95297 -1.08679 1.01025 3.10652 3.11318 -1.07297 1.02330 1.09272 -3.09343 -0.99716 3.10968 -0.03611 -0.00225 3.13514 -3.11007 0.03912 0.00210 -3.13189 0.00032 3.13842 -3.13705 0.00104 -0.00002 -3.13717 3.13395 -0.00321 0.00180 3.13919 -3.13629 0.00110 -0.00195 -3.13934 3.13520 -0.00219 -0.00003 0.00004 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 0.00009 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00011 -0.00017 -0.00007 0.00000 0.00001 0.00005 0.00007 -0.00005 -0.00007 -0.00005 0.00009 -0.00006 0.00008 0.00001 0.00009 -0.00019 0.00009 -0.00004 0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00005 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00011 -0.00010 -0.00002 0.00001 0.00005 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00042 0.00041 0.00046 -0.00008 -0.00009 -0.00004 -0.00053 -0.00058 -0.00055 -0.00006 -0.00011 -0.00008 0.00028 0.00031 0.00025 -0.00018 -0.00015 -0.00021 -0.00006 0.00010 0.00006 -0.00008 0.00008 0.00004 -0.00007 0.00009 0.00005 0.00097 0.00085 0.00084 0.00082 0.00069 0.00069 0.00085 0.00072 0.00071 -0.00319 -0.00324 -0.00298 -0.00302 -0.00301 -0.00305 0.00039 0.00043 0.00040 0.00041 0.00046 0.00042 0.00045 0.00050 0.00047 0.00026 0.00027 0.00025 0.00023 0.00024 0.00022 0.00026 0.00027 0.00025 0.00001 0.00005 0.00006 0.00010 -0.00002 -0.00003 -0.00007 -0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00005 -0.00001 -0.00009 0.00012 0.00007 0.00008 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 -0.00012 -0.00011 -0.00010 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00006 -0.00003 0.00005 0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00004 -0.00003 0.00007 -0.00004 -0.00009 -0.00001 -0.00001 0.00010 0.00005 0.00006 -0.00003 -0.00002 -0.00003 0.00003 0.00005 0.00005 -0.00007 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00034 0.00037 0.00035 -0.00005 -0.00002 -0.00004 -0.00088 -0.00081 -0.00088 -0.00049 -0.00041 -0.00049 0.00010 0.00000 0.00001 -0.00030 -0.00040 -0.00039 0.00031 0.00026 0.00024 0.00024 0.00019 0.00017 0.00028 0.00024 0.00022 0.00031 0.00034 0.00031 0.00033 0.00037 0.00034 0.00036 0.00039 0.00036 -0.00027 -0.00008 -0.00023 -0.00005 -0.00030 -0.00011 -0.00011 -0.00006 -0.00011 -0.00019 -0.00014 -0.00018 -0.00015 -0.00009 -0.00014 -0.00015 -0.00016 -0.00015 0.00000 -0.00001 -0.00001 -0.00012 -0.00012 -0.00012 0.00010 0.00009 -0.00009 -0.00010 -0.00013 -0.00008 0.00005 0.00010 -0.00001 0.00004 0.00000 0.00005 0.00008 0.00000 0.00003 -0.00005 0.00014 0.00001 0.00009 -0.00003 -0.00017 -0.00005 -0.00010 0.00003 -0.00018 0.00015 0.00016 0.00013 -0.00001 -0.00002 -0.00001 0.00003 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0.00119 0.00115 0.00115 0.00106 0.00103 0.00120 0.00111 0.00108 -0.00346 -0.00332 -0.00321 -0.00307 -0.00330 -0.00316 0.00028 0.00037 0.00029 0.00022 0.00032 0.00024 0.00031 0.00040 0.00032 0.00011 0.00012 0.00010 0.00023 0.00023 0.00021 0.00015 0.00015 0.00013 0.00011 0.00014 -0.00003 0.00000 -0.00016 -0.00011 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00010 0.00002 0.00005 -0.00003 0.00009 0.00002 0.00004 -0.00003 -0.00013 -0.00006 -0.00005 0.00002 3.59349 2.80646 2.79894 2.80998 2.92020 2.11240 2.09016 2.93411 2.09412 2.09454 2.87417 2.09176 2.09356 2.89976 2.10219 2.08714 2.91149 2.09084 2.11393 2.68111 2.68413 2.07921 2.07767 2.08831 2.08643 2.08985 2.67230 2.07404 2.66905 2.07514 2.67169 2.07151 2.67377 2.07142 2.07084 1.99645 2.00292 1.98371 1.97454 1.93978 1.88181 1.90708 1.89664 1.85983 1.96818 1.91874 1.89985 1.90547 1.91530 1.85275 1.96455 1.87533 1.89822 1.93374 1.92123 1.86752 1.89419 1.96365 1.92202 1.91619 1.90298 1.86410 1.97723 1.87679 1.93999 1.89428 1.91532 1.85522 2.11693 2.10290 2.06298 1.92074 1.83896 1.84988 1.96464 1.95281 1.92983 1.95477 1.92445 1.92527 1.88300 1.87691 1.89768 2.11215 2.08146 2.08957 2.11291 2.08262 2.08763 2.09691 2.09232 2.09396 2.09643 2.09294 2.09380 2.08499 2.09933 2.09886 1.30783 -0.84524 -2.87753 -2.63714 1.49297 -0.53932 -2.32988 1.82931 -0.24801 1.60622 -0.51778 -2.59510 1.29315 -2.89693 -0.87300 -2.64597 -0.55286 1.47106 1.14329 -0.98747 -3.01008 -2.96890 1.18352 -0.83909 -0.94604 -3.07681 1.18377 -3.03137 -0.89775 1.11802 -0.89315 1.24047 -3.02694 1.13073 -3.01884 -1.00306 -1.73033 1.38106 2.45256 -0.71923 0.39042 -2.78138 -3.09027 -1.04473 1.14113 -0.93747 1.10807 -2.98926 1.09915 -3.13850 -0.95264 -1.08668 1.01037 3.10661 3.11341 -1.07273 1.02351 1.09287 -3.09328 -0.99703 3.10978 -0.03598 -0.00228 3.13515 -3.11023 0.03901 0.00208 -3.13186 0.00032 3.13845 -3.13709 0.00105 0.00008 -3.13716 3.13400 -0.00324 0.00189 3.13921 -3.13625 0.00107 -0.00208 -3.13940 3.13515 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.009370 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.810736e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 9 3 6 7 4 16 17 5 18 19 8 20 21 9 22 23 10 24 25 11 12 26 27 28 29 30 13 31 14 32 15 33 15 34 35 1.9017 1.485 1.481 1.4869 1.5453 1.1178 1.1061 1.5526 1.1082 1.1084 1.521 1.1069 1.1079 1.5345 1.1124 1.1045 1.5407 1.1064 1.1186 1.4188 1.4204 1.1003 1.0995 1.1051 1.1041 1.1059 1.4141 1.0975 1.4124 1.0981 1.4138 1.0962 1.4149 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 6 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 8 8 20 2 2 2 9 9 22 2 2 2 10 10 24 5 5 11 1 1 1 6 6 26 7 7 7 28 28 29 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 6 7 7 4 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 12 12 6 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35 114.4009 114.7714 113.6733 113.1387 111.1435 107.8177 109.2639 108.665 106.5615 112.7738 109.9381 108.8487 109.1764 109.7358 106.1531 112.5547 107.4631 108.7568 110.7944 110.0777 106.9974 108.5308 112.5106 110.1245 109.7893 109.0325 106.8012 113.2891 107.5363 111.155 108.5337 109.7323 106.2963 121.2812 120.4947 118.2021 110.0514 105.3603 105.9893 112.5645 111.8907 110.5736 111.998 110.2617 110.3096 107.8895 107.5392 108.731 121.0168 119.2596 119.7231 121.0591 119.3265 119.613 120.1432 119.882 119.9745 120.1167 119.9168 119.9661 119.4619 120.2822 120.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 5 5 12 12 5 5 11 11 8 8 31 31 8 8 32 32 11 11 33 33 12 12 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 16 17 4 16 17 9 22 23 9 22 23 10 24 25 10 24 25 5 18 19 5 18 19 5 18 19 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 74.8899 -48.4735 -164.9172 -151.0894 85.5472 -30.8964 -133.4114 104.8907 -14.1282 92.0612 -29.6367 -148.6557 74.0701 -165.9998 -50.0346 -151.5752 -31.6452 84.3201 65.4918 -56.5984 -172.4821 -170.1145 67.7952 -48.0885 -54.2164 -176.3067 67.8096 -173.758 -51.5055 63.9919 -51.2398 71.0127 -173.4898 64.7173 -173.0302 -57.5328 -98.9428 79.3188 140.7053 -41.0331 22.5585 -159.1799 -177.075 -59.88 65.3653 -53.7258 63.4692 -171.2856 62.9589 -179.8461 -54.6009 -62.2685 57.883 177.9904 178.3722 -61.4764 58.631 62.6082 -177.2404 -57.133 178.1713 -2.0692 -0.1289 179.6305 -178.194 2.2417 0.1202 -179.4442 0.0186 179.8179 -179.7398 0.0596 -0.001 -179.7468 179.5621 -0.1836 0.1032 179.8623 -179.696 0.0632 -0.1118 -179.8711 179.6338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:10,7,15,13,14,4,11,12,5,9,3,6,8,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,13.3/rA:35ClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s1s6;s7;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029245 0.000000 5.113317 1.458143 0.000000 5.294824 2.451130 1.527846 0.000000 5.613512 2.930727 2.522183 1.530811 0.000000 2.712450 1.464059 2.402694 2.844738 3.443939 0.000000 4.498992 1.463863 2.402549 3.758611 4.279067 2.402542 0.000000 6.327413 4.331775 3.865862 2.514481 1.507336 4.539553 5.735613 0.000000 1.779754 2.445280 3.746374 4.214496 4.445202 1.520827 2.870255 5.473514 0.000000 5.948073 2.461449 2.884245 4.285164 4.602269 3.759231 1.519277 6.108822 4.239842 0.000000 7.687327 5.386288 4.656834 3.327782 2.500164 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2.835328 6.022492 5.428385 7.029332 4.341316 0.000000 9.740930 7.805200 6.975718 5.546748 4.739816 8.413916 8.932108 3.454928 8.523109 8.712615 2.178525 3.915164 1.096199 3.438117 2.179249 7.584859 7.044182 5.747110 5.213443 5.523156 4.774141 9.473831 7.977924 9.685524 9.513284 9.122925 7.610645 8.125059 8.351035 9.729419 2.504423 5.013233 0.000000 6.797608 6.832384 6.706631 5.340409 4.730433 6.748219 8.154404 3.455641 6.206310 8.383244 3.915971 2.177339 3.437838 1.096148 2.180092 7.341459 7.319830 4.790793 5.680341 4.849424 5.575265 7.805161 6.311042 8.464375 8.972269 6.878004 5.141716 8.334563 7.789535 9.443998 5.013487 2.501740 4.346232 0.000000 9.045822 8.233260 7.721132 6.209163 5.471572 8.459437 9.516787 3.951009 8.212901 9.521215 3.445163 3.444015 2.182255 2.182946 1.095844 8.330611 8.096834 5.972844 6.157920 5.963073 5.955021 9.544087 7.958927 10.049541 10.236729 8.877250 7.178062 9.195669 9.001783 10.586683 4.348994 4.347572 2.514077 2.514555 0.000000 0.6271303 0.2442799 0.1893213 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= 190 191 191 191 192 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44330 LenC2= 8120 LenP2D= 26125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1020.99209210153 -1021.09052388031 -0.098431778773 -1021.28039599940 -0.189872119088 -1021.28250724368 -0.002111244287 -1021.29030986133 -0.007802617650 -1021.29052133679 -0.000211475454 -1021.29055004922 -0.000028712429 -1021.29055402576 -0.000003976544 -1021.29049736992 0.000056655844 -1021.29049764449 -0.000000274575 -1021.29049762472 0.000000019766 -1021.29049769697 -0.000000072248 -1021.29049769821 -0.000000001235 -1021.29049769852 -0.000000000317 -1021.29049769853 -0.000000000008 -1021.29049769851 0.000000000021 -1021.29049770 16 1.018062486678e+03 -4.531864204366e+03 1.424782466159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92966633e-01 9.44484797e-01 9.65548184e-02 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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002632608 -0.042473489 0.015688600 -0.003849058 -0.003532858 -0.006089972 0.017962743 -0.003430304 0.002256788 0.004006972 0.013734010 0.004170260 0.005956451 -0.006061073 -0.005038168 -0.001841491 -0.008229043 -0.011555247 -0.002175452 0.011182579 -0.017392084 -0.029295529 0.011758938 -0.005386852 -0.006915273 0.020149823 -0.012830547 -0.007045677 0.011680605 0.000736135 0.012287252 0.009470468 0.002982240 0.004031965 -0.015087069 0.000534608 0.009369881 0.009071186 0.002296439 0.002240021 -0.012909948 0.000215214 0.013083637 -0.004360020 0.001190449 -0.007396282 0.001649971 0.013481985 -0.003298377 0.003690419 -0.004798189 -0.000576146 -0.006726698 0.000025549 0.004127481 0.004497280 0.003346316 -0.007500598 -0.002685536 -0.000420308 -0.002677222 0.006682839 -0.000109396 -0.006269975 -0.003192180 0.012071218 0.006830056 0.002540874 0.001660927 -0.000768037 -0.009366830 -0.001645067 -0.006986217 -0.001041784 0.013146341 -0.004037529 0.005394067 -0.001455214 0.003045777 0.002882548 -0.002922298 0.002815409 0.005453551 0.002558845 0.004622379 -0.001492120 -0.003453102 -0.006384922 0.002053447 -0.001716862 -0.003487239 0.006300660 -0.000595169 -0.006466355 -0.003044374 -0.001679557 0.005558282 0.004351470 0.000720229 0.001884850 -0.006763805 -0.000383488 0.006515614 -0.002147603 0.000389376 0.042473489 0.008616737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.31286738634 -1021.31295231659 -0.000084930256 -1021.31295253398 -0.000000217384 -1021.31305202724 -0.000099493266 -1021.31305206305 -0.000000035811 -1021.31305216078 -0.000000097729 -1021.31305232674 -0.000000165957 -1021.31305233386 -0.000000007119 -1021.31305233391 -0.000000000049 -1021.31305233396 -0.000000000053 -1021.31305233397 -0.000000000006 -1021.31305233 11 1.016930408401e+03 -4.490871176159e+03 1.405016816389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.678169 -13.998261 -9.949974 -9.932924 -9.928873 -9.926011 -9.910171 -9.902562 -9.902448 -9.901088 -9.899903 -9.899853 -9.897603 -9.893718 -9.889542 -9.156802 -6.982257 -6.969132 -6.968933 -0.846489 -0.773146 -0.759204 -0.718817 -0.688693 -0.677289 -0.668962 -0.640773 -0.602499 -0.562729 -0.553146 -0.541095 -0.520776 -0.506547 -0.455911 -0.447376 -0.434134 -0.415519 -0.413958 -0.403477 -0.394744 -0.388288 -0.370821 -0.368436 -0.365628 -0.355370 -0.353319 -0.336396 -0.331913 -0.324439 -0.318167 -0.311407 -0.306854 -0.298712 -0.296029 -0.287089 -0.284171 -0.246840 -0.245078 -0.221406 -0.213635 -0.170951 -0.034132 -0.031391 -0.020434 0.061530 0.074024 0.079597 0.090009 0.098724 0.102667 0.105414 0.110875 0.113469 0.123120 0.133225 0.135140 0.137414 0.141916 0.145117 0.157696 0.162582 0.163734 0.171221 0.175603 0.179822 0.185259 0.187847 0.196372 0.200117 0.207529 0.214670 0.222923 0.232217 0.241629 0.242767 0.258482 0.264147 0.277216 0.278198 0.293443 0.296223 0.297345 0.309138 0.313501 0.327572 0.333021 0.334172 0.346560 0.352551 0.357312 0.364880 0.375836 0.378772 0.387014 0.401495 0.403060 0.411590 0.414869 0.417850 0.429295 0.436126 0.439482 0.446022 0.455595 0.469973 0.482242 0.494068 0.501114 0.514833 0.536302 0.563787 0.588909 0.606970 0.619107 0.629785 0.649275 0.659070 0.676505 0.711119 0.717649 0.742225 0.750536 0.773554 0.807797 0.835729 0.848997 0.868786 0.897615 0.900514 0.917553 0.924074 0.937742 0.959397 0.964210 0.978279 0.998395 1.014551 1.036717 1.054370 1.065157 1.081177 1.088428 1.093472 1.116286 1.126206 1.141637 1.144923 1.170276 1.194634 1.200659 1.248588 1.256315 1.293837 1.333817 1.343233 1.396658 1.435810 1.493043 1.511431 5.913927 5.915595 5.934112 8.671047 22.325101 22.477965 22.517269 22.531535 22.557872 22.567195 22.611662 22.634930 22.640305 22.669036 22.681854 22.691809 22.783358 31.526228 217.544601 137.017171 22.049684 15.957672 15.958209 15.959405 15.958666 15.955757 15.956092 15.955865 15.956344 15.954769 15.955232 15.957550 15.956668 15.957092 21.398375 20.480186 20.497256 20.497525 1.716204 1.475489 2.362300 1.435370 1.579582 1.719341 1.602159 1.768666 1.569801 1.545782 1.433623 1.426426 1.411904 1.318410 0.981551 1.028443 1.179757 1.127556 1.105190 1.233239 1.238323 1.169822 1.236772 1.214430 1.173052 1.170707 1.433595 1.280669 1.396468 1.291902 1.175242 1.191061 1.189000 1.264262 1.266172 1.364039 1.330071 2.327737 2.290439 1.130919 1.206691 1.723523 1.368502 1.426045 2.502190 0.972516 1.074222 1.055272 1.180276 1.382621 1.433986 1.099810 1.265154 1.400912 1.323494 1.099113 1.225423 1.180058 1.096768 1.186734 1.149942 1.341673 1.085301 1.164921 1.239672 1.144934 1.137809 1.226247 1.111073 1.409209 1.500055 1.262317 1.359109 1.125356 1.202100 1.143979 1.199903 1.165795 1.282047 1.297694 1.482598 1.354887 1.412806 1.510147 1.617656 1.610030 1.485942 1.636240 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0.02588 0.00471 0.00735 -0.00912 0.01211 -0.06680 -0.04065 0.00046 0.00049 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 17 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74382 1.22405 0.97386 1.01254 1.07843 0.93001 1.80156 1.78507 1.80088 0.22800 0.22925 0.22804 0.90177 0.69219 0.89307 0.96110 0.64798 0.95569 1.15933 0.83102 0.82174 0.74644 1.00795 0.89558 1.12019 0.17237 0.05610 0.30223 1.17435 0.81420 0.73181 0.64313 0.85668 0.89018 0.87537 0.06862 0.16518 0.16323 1.17433 0.81416 0.72721 0.62439 0.85869 0.91556 0.87382 0.07362 0.21152 0.12395 1.17425 0.81416 0.72102 0.69292 0.87773 0.91637 0.88371 0.09155 0.22314 0.14577 1.17434 0.81425 0.73580 0.61119 0.95205 0.79225 0.88904 0.20808 0.01500 0.12295 1.17436 0.81427 0.73532 0.61381 0.82509 0.89472 0.89948 0.11854 0.11528 0.14107 1.17443 0.81397 0.75783 0.39666 0.90745 0.90631 0.75614 -0.17535 -0.22890 0.18085 1.17455 0.81398 0.74181 0.76681 0.95448 0.68892 0.91691 0.27459 0.08587 0.16330 1.17426 0.81435 0.72714 0.67669 0.91737 0.89668 0.89094 0.21079 0.17763 0.17827 1.17440 0.81405 0.75181 0.55289 0.91419 0.92577 0.76965 0.04877 0.21813 0.25975 1.17439 0.81404 0.75139 0.54981 0.92663 0.91247 0.77197 0.14981 0.09538 0.25227 1.17442 0.81415 0.75581 0.51762 0.92788 0.91553 0.75828 0.09483 0.02425 0.24218 1.17442 0.81414 0.75568 0.52053 0.91295 0.93084 0.75841 -0.03053 0.15003 0.24363 1.17442 0.81418 0.75441 0.53277 0.93150 0.90710 0.76491 0.11845 0.00768 0.23957 0.51359 0.27481 0.51684 0.28021 0.51497 0.27057 0.51247 0.27284 0.50872 0.26490 0.51401 0.29085 0.51198 0.25960 0.51469 0.25351 0.51759 0.27321 0.51300 0.28924 0.51188 0.22556 0.51108 0.22374 0.51212 0.27921 0.50884 0.26720 0.50912 0.27922 0.51661 0.25426 0.51644 0.25986 0.51643 0.26115 0.51627 0.26001 0.51606 0.25724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.087303 -0.112937 -0.382755 -0.397266 -0.540612 -0.314949 -0.331931 0.510611 -0.581239 -0.664129 -0.429417 -0.398160 -0.224943 -0.230103 -0.244986 0.211605 0.202957 0.214461 0.214690 0.226380 0.195139 0.228422 0.231795 0.209195 0.197758 0.262561 0.265183 0.208666 0.223963 0.211659 0.229135 0.223700 0.222429 0.223721 0.226698 0.00000 -1.87878138e-01 1.21141103e+00 1.39762834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4775 3.0791 0.3552 3.1361 -94.7567 -105.2434 -101.4312 -10.0844 1.3106 3.0564 5.7204 -4.7663 -0.9541 -10.0844 1.3106 3.0564 131.5601 112.1097 0.2231 82.4158 52.6636 -6.1551 17.3507 19.4928 -3.9429 3.4198 -4953.5858 -2136.7177 -434.2127 -379.9704 126.4269 -406.5589 25.7630 109.9330 16.9605 -1274.5550 -997.5974 -415.2780 28.6298 33.2833 -86.7173 0 -1021.3130523 5.062E-9 1.353E-5 4.2529604,-3.5436369,-0.7093235,-7.4975167,0.9743914,2.272324 C01 [X(C13H20Cl1N1)] -0.1878781 1.211411 0.1397628 @ 0.000004252 0.000034194 -0.000015434 0.000023851 -0.000022385 -0.000045248 0.000012849 0.000031446 0.000028945 -0.000005584 -0.000016537 0.000018490 0.000034391 -0.000001395 -0.000025140 -0.000009681 -0.000024845 0.000025028 -0.000036679 0.000037497 0.000002397 -0.000023724 0.000029793 -0.000004659 -0.000022477 -0.000028889 0.000004372 0.000000702 -0.000008156 0.000014695 0.000008557 -0.000011608 0.000002746 0.000008897 -0.000006300 -0.000000002 -0.000000706 -0.000003191 -0.000005331 -0.000007947 0.000003605 -0.000012895 -0.000001308 -0.000005808 -0.000001339 0.000003972 -0.000010334 -0.000004511 -0.000002372 -0.000003622 0.000013794 0.000002346 -0.000002839 -0.000006388 0.000003589 -0.000005404 -0.000000505 -0.000010152 -0.000002252 0.000011996 0.000002064 -0.000000120 0.000010941 0.000006068 0.000003549 -0.000008868 0.000005886 -0.000013155 -0.000005034 0.000007167 0.000002961 0.000005151 0.000004587 -0.000006170 0.000007660 0.000002931 0.000005777 -0.000004098 -0.000003421 0.000010122 -0.000001875 0.000002969 0.000004777 0.000008430 -0.000001200 0.000010678 0.000004285 0.000002639 0.000009471 0.000008776 0.000002519 -0.000002680 0.000001075 -0.000009205 -0.000000174 -0.000005097 -0.000000333 -0.000004746 -0.000001373 -0.000002692 -0.000000137 -0.000011955 -0.000002757 -0.000003123 -0.000009028 205.59879999999993 AuxInfo=1/0/N:10,7,15,13,14,4,11,12,5,9,3,6,8,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,13.3/rA:35ClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s1s6;s7;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000116133 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.59879999999993 0 1 AuxInfo=1/0/N:10,7,15,13,14,4,11,12,5,9,3,6,8,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,13.3/rA:35ClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s1s6;s7;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14571.inp" -scrdir="/scratch/" chk=000116133-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 000116133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000065 0.083270 0.029269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.699735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.6109028934 198 452 198 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:10,7,15,13,14,4,11,12,5,9,3,6,8,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,13.3/rA:35ClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s1s6;s7;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151471 0.000000 5.211931 1.485031 0.000000 5.423275 2.529202 1.545311 0.000000 5.944672 3.121641 2.579966 1.552646 0.000000 2.823506 1.481046 2.493200 3.186136 3.994950 0.000000 4.895209 1.486909 2.503319 3.817535 4.206269 2.484520 0.000000 6.513006 4.465001 3.931695 2.556501 1.520980 5.053316 5.654229 0.000000 1.901686 2.448019 3.649410 3.959953 4.306227 1.534509 3.270625 5.120446 0.000000 6.067987 2.529074 3.187871 4.273445 4.169850 3.802493 1.540715 5.629010 4.287261 0.000000 7.903267 5.646665 4.875454 3.493943 2.562679 6.343221 6.755155 1.418788 6.520603 6.577763 0.000000 5.931597 4.890283 4.660016 3.309629 2.554087 5.107838 6.180625 1.420358 4.837350 6.334764 2.436198 0.000000 8.664936 6.892074 6.168854 4.705994 3.864546 7.430107 8.068171 2.465835 7.468696 7.928351 1.414110 2.818984 0.000000 6.907563 6.284293 5.998381 4.569458 3.857859 6.403539 7.590896 2.466249 6.049468 7.725981 2.819844 1.412422 2.443058 0.000000 8.231919 7.168259 6.650946 5.151697 4.375756 7.460787 8.437249 2.855167 7.272246 8.436405 2.450814 2.449965 1.413809 1.414892 0.000000 5.392479 2.156954 1.117842 2.185721 3.530647 2.700383 2.999598 4.736413 4.110718 3.940565 5.590359 5.405967 6.822002 6.670192 7.296318 0.000000 6.160795 2.105685 1.106070 2.169193 2.764915 3.406092 2.545004 4.216746 4.483159 2.746216 4.961657 5.181588 6.339832 6.512660 7.012506 1.782645 0.000000 4.687479 2.769039 2.187218 1.108163 2.183823 2.879392 4.226290 2.734577 3.496684 4.925671 3.826304 2.999171 4.818400 4.189081 4.971896 2.573160 3.089920 0.000000 6.344858 3.462695 2.173301 1.108393 2.191235 4.097030 4.639547 2.848064 4.998589 5.042549 3.365039 3.765359 4.523772 4.829005 5.149460 2.428571 2.542411 1.772001 0.000000 5.317688 2.698111 2.727169 2.160419 1.106895 3.553850 3.677553 2.175771 3.578835 3.594585 3.392487 2.756766 4.585638 4.135056 4.886929 3.789425 2.967481 2.558996 3.081193 0.000000 6.868961 3.553671 2.846958 2.178146 1.107874 4.692296 4.340816 2.167419 5.130575 3.981996 2.679865 3.440443 4.082537 4.618024 4.878685 3.796687 2.582129 3.089316 2.495347 1.780328 0.000000 2.940075 2.166231 3.154675 4.112375 5.022984 1.112432 2.597627 6.139165 2.179013 4.098021 7.399493 6.213108 8.506688 7.493370 8.552442 3.070519 3.954979 3.851283 4.916696 4.590715 5.627869 0.000000 3.011834 2.130481 2.511505 2.839502 3.922814 1.104465 3.374057 4.783953 2.163315 4.642453 6.013300 4.776596 7.009590 5.978351 6.999104 2.472682 3.587015 2.259599 3.594255 3.739999 4.723573 1.779784 0.000000 4.374054 2.103922 3.414334 4.615172 4.951522 2.519606 1.106429 6.308372 2.942935 2.163724 7.511476 6.634503 8.764875 8.022498 8.993964 3.839360 3.618829 4.826767 5.524242 4.255124 5.212677 2.389454 3.579558 0.000000 5.480781 2.159356 2.722828 4.230400 4.877950 2.970657 1.118642 6.353447 4.059158 2.188370 7.360902 6.970969 8.702135 8.372572 9.153715 2.832574 2.649849 4.683597 4.860737 4.540539 4.918561 2.769016 3.700798 1.780491 0.000000 2.436290 2.732150 4.139281 4.641185 4.773073 2.204784 3.068358 5.691033 1.100277 3.902799 7.081226 5.479236 8.078718 6.713534 7.924896 4.697835 4.778433 4.368338 5.718247 3.880662 5.458520 2.573396 3.100338 2.461660 3.959069 0.000000 2.444808 2.766087 3.713942 3.601121 3.686592 2.195808 3.821633 4.265202 1.099457 4.580666 5.682813 3.828035 6.536711 5.002845 6.257043 4.336499 4.540936 3.063742 4.653394 2.949275 4.617661 3.103996 2.491593 3.696145 4.705639 1.808210 0.000000 6.773989 2.842055 2.954557 3.949509 3.806452 4.282732 2.206930 5.281614 4.945221 1.105087 6.042273 6.201563 7.434327 7.563378 8.106644 3.720132 2.179024 4.797581 4.533924 3.492292 3.366712 4.678830 4.931929 3.101370 2.570143 4.741938 5.097568 0.000000 5.876207 2.781877 3.594115 4.358321 3.919035 3.950228 2.184268 5.244852 4.048761 1.104092 6.248656 5.829533 7.529481 7.183121 7.941277 4.517003 3.296847 4.926759 5.239937 3.133035 3.815988 4.425080 4.810142 2.512000 3.107043 3.559099 4.163166 1.786010 0.000000 6.735496 3.476291 4.166682 5.346131 5.257630 4.612662 2.186236 6.709681 5.066066 1.105901 7.618850 7.416292 8.974125 8.800900 9.505506 4.783762 3.655197 5.996739 6.069707 4.671958 4.994993 4.699631 5.523024 2.494953 2.509865 4.523585 5.478809 1.783487 1.796171 0.000000 8.519133 5.769055 4.834660 3.629821 2.766542 6.656337 6.732589 2.177093 7.013033 6.420281 1.097535 3.432061 2.177916 3.917363 3.442877 5.519904 4.694916 4.225745 3.316441 3.695450 2.448340 7.654524 6.379256 7.595996 7.236142 7.514951 6.282433 5.726662 6.204379 7.405516 0.000000 4.896935 4.369152 4.441557 3.309750 2.753133 4.371756 5.664877 2.179701 3.888685 5.968888 3.432782 1.098107 3.917057 2.175681 3.442121 5.184311 5.101859 2.795065 4.012839 2.586607 3.780438 5.461719 4.115259 5.966373 6.512680 4.540983 2.835327 6.022492 5.428385 7.029332 4.341317 0.000000 9.740931 7.805201 6.975718 5.546748 4.739816 8.413916 8.932108 3.454928 8.523108 8.712614 2.178525 3.915164 1.096198 3.438117 2.179249 7.584859 7.044182 5.747110 5.213443 5.523156 4.774142 9.473831 7.977924 9.685524 9.513284 9.122925 7.610644 8.125060 8.351035 9.729419 2.504423 5.013233 0.000000 6.797608 6.832385 6.706631 5.340410 4.730433 6.748219 8.154404 3.455641 6.206309 8.383244 3.915971 2.177339 3.437839 1.096148 2.180092 7.341460 7.319830 4.790794 5.680342 4.849424 5.575266 7.805161 6.311042 8.464375 8.972270 6.878004 5.141716 8.334563 7.789535 9.443998 5.013488 2.501740 4.346232 0.000000 9.045822 8.233261 7.721132 6.209163 5.471572 8.459437 9.516786 3.951009 8.212900 9.521215 3.445163 3.444015 2.182256 2.182947 1.095844 8.330611 8.096834 5.972844 6.157920 5.963073 5.955021 9.544087 7.958927 10.049541 10.236729 8.877250 7.178062 9.195669 9.001783 10.586683 4.348994 4.347573 2.514076 2.514555 0.000000 C13H20ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:10,7,15,13,14,4,11,12,5,9,3,6,8,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,13.3/rA:35ClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s1s6;s7;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6271303 0.2442799 0.1893213 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= 9045 NPrTT= 44330 LenC2= 8120 LenP2D= 26125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1021.03703975839 -1021.11923886028 -0.082199101893 -1021.29506045598 -0.175821595692 -1021.30223246987 -0.007172013899 -1021.31270296772 -0.010470497850 -1021.31292138270 -0.000218414977 -1021.31295348633 -0.000032103632 -1021.31296389432 -0.000010407985 -1021.31297159356 -0.000007699244 -1021.31297178175 -0.000000188183 -1021.31297182309 -0.000000041340 -1021.31297193027 -0.000000107183 -1021.31297193782 -0.000000007553 -1021.31297193817 -0.000000000345 -1021.31297193820 -0.000000000029 -1021.31297194 15 1.016930695881e+03 -4.490871711056e+03 1.405017140343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.63D+02 8.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 5.48D+01 1.95D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.93D-01 4.59D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 2.75D-05 6.89D-04. 51 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 7.07D-09 9.00D-06. 3 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 5.03D-13 8.09D-08. 2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 2.28D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 476 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.219 -1.883 174.672 -2.978 -4.511 104.369 294.032 8.219 314.973 -10.073 -13.866 167.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.199S 2017-08-29T01:04:52.000+02:00 -100.67818 -13.99828 -9.94997 -9.93293 -9.92887 -9.92601 -9.91016 -9.90255 -9.90243 -9.90108 -9.89989 -9.89984 -9.89759 -9.89370 -9.88954 -9.15681 -6.98226 -6.96914 -6.96894 -0.84649 -0.77313 -0.75920 -0.71881 -0.68869 -0.67729 -0.66896 -0.64077 -0.60250 -0.56273 -0.55314 -0.54109 -0.52077 -0.50654 -0.45590 -0.44738 -0.43413 -0.41551 -0.41395 -0.40347 -0.39474 -0.38828 -0.37081 -0.36843 -0.36562 -0.35536 -0.35332 -0.33639 -0.33191 -0.32444 -0.31816 -0.31140 -0.30685 -0.29871 -0.29602 -0.28709 -0.28417 -0.24684 -0.24508 -0.22140 -0.21364 -0.17096 -0.03413 -0.03138 -0.02044 0.06153 0.07403 0.07960 0.09001 0.09873 0.10267 0.10541 0.11089 0.11346 0.12311 0.13324 0.13514 0.13742 0.14191 0.14512 0.15770 0.16259 0.16373 0.17123 0.17561 0.17982 0.18526 0.18785 0.19638 0.20012 0.20754 0.21467 0.22293 0.23224 0.24163 0.24278 0.25848 0.26416 0.27723 0.27822 0.29346 0.29623 0.29737 0.30913 0.31352 0.32757 0.33303 0.33416 0.34655 0.35256 0.35729 0.36488 0.37583 0.37878 0.38701 0.40154 0.40320 0.41167 0.41488 0.41785 0.42930 0.43614 0.43949 0.44601 0.45559 0.46996 0.48224 0.49406 0.50115 0.51487 0.53628 0.56378 0.58891 0.60697 0.61909 0.62974 0.64928 0.65912 0.67650 0.71112 0.71758 0.74222 0.75051 0.77354 0.80778 0.83571 0.84897 0.86879 0.89763 0.90053 0.91755 0.92409 0.93774 0.95941 0.96421 0.97829 0.99840 1.01455 1.03671 1.05437 1.06517 1.08117 1.08842 1.09347 1.11631 1.12622 1.14164 1.14492 1.17028 1.19465 1.20066 1.24859 1.25633 1.29385 1.33380 1.34323 1.39665 1.43583 1.49304 1.51145 5.91392 5.91561 5.93411 8.67103 22.32511 22.47797 22.51728 22.53154 22.55788 22.56720 22.61167 22.63493 22.64031 22.66905 22.68187 22.69182 22.78337 31.52621 217.54459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.087311 -0.113065 -0.382440 -0.397233 -0.540681 -0.314994 -0.331907 0.510678 -0.581244 -0.664129 -0.429389 -0.398181 -0.224977 -0.230091 -0.244987 0.211529 0.202889 0.214455 0.214647 0.226393 0.195130 0.228422 0.231821 0.209188 0.197768 0.262561 0.265193 0.208664 0.223967 0.211661 0.229131 0.223699 0.222438 0.223709 0.226686 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 Cl N C C C C C C C C C C C C C -0.087311 -0.113065 0.031977 0.031869 -0.119158 0.145250 0.075049 0.510678 -0.053490 -0.019837 -0.200258 -0.174482 -0.002539 -0.006382 -0.018302 0.00000 -3.60422758e-03 -1.22582510e+00 1.40915116e-01 1.88218713e+02 -1.88285777e+00 1.74672177e+02 -2.97801209e+00 -4.51060790e+00 1.04368886e+02 -13.9588 -8.4119 -7.1111 0.0009 0.0026 0.0027 11.5379 18.6176 27.1999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1627 18.2670 26.8975 44.5568 49.4507 77.0447 93.9374 97.1631 154.6136 194.8304 239.8549 253.2778 260.6693 298.8195 335.6761 347.5713 396.4210 403.4109 460.9163 484.9754 497.0568 595.8058 617.4053 643.6042 705.1724 729.4224 751.8203 769.2876 791.8679 797.1890 810.0116 851.6804 873.7471 909.1228 925.6165 973.1709 986.5394 989.7368 991.8523 1006.8172 1025.5136 1038.5996 1046.6990 1069.8975 1082.0077 1084.4269 1093.3917 1106.0486 1137.0378 1170.9024 1185.3835 1200.8910 1215.5855 1220.0508 1238.6797 1259.6611 1273.2929 1284.3544 1298.0890 1301.9725 1325.4613 1345.0556 1358.9142 1363.7044 1373.8069 1381.3017 1383.9985 1438.8308 1448.7891 1459.4830 1462.6476 1471.4856 1478.1366 1480.3113 1482.9190 1484.8867 1489.1350 1591.5705 1613.5448 2868.4638 2877.1242 2938.3205 2976.5900 2983.1298 2984.2367 3019.2861 3021.1837 3033.4301 3050.3299 3053.7282 3061.2408 3077.5236 3090.7248 3108.4083 3113.1016 3129.5865 3141.3898 3148.0919 3160.9626 6.6330 3.9338 3.5707 3.3935 2.3511 3.0206 3.4258 2.4976 2.3484 2.3720 1.8328 2.6340 3.1441 2.5100 2.4401 2.9377 2.4688 2.8153 2.9788 3.0624 3.0596 3.8414 6.3620 5.9149 1.7382 2.0098 1.9696 1.1391 1.1604 1.8196 2.4305 1.2503 2.1257 1.5246 1.7935 1.3913 2.0955 6.1270 1.3244 1.3761 2.1926 1.9245 2.9110 3.2314 2.1248 2.0754 1.6834 1.6589 1.3046 1.0524 1.1129 1.5762 2.3134 1.9183 1.1945 1.4456 1.1775 1.1967 1.3311 1.2838 1.2634 1.4269 1.3342 1.3490 1.3470 6.9789 1.2513 2.1768 1.0934 1.0612 1.0841 1.0653 1.0716 1.2020 1.9157 1.0876 1.0810 6.0391 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