Gaussian 09 GINC-KIMIK2070 CBGUSER 000022379 EM64L-G09RevD.01 30-Apr-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 235.60489999999987 0 1 AuxInfo=1/0/N:9,15,7,5,17,14,16,6,8,12,13,10,11,1,3,4,2/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7;s2s4s8;s4;s11;s1s11;s12;s12;s13;s14s16;s5;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s9;s4;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26581.inp" -scrdir="/scratch/" chk=000022379.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022379 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 35 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 17 13 10 6 8 24 10 11 30 6 7 18 19 20 21 9 22 23 10 25 26 27 28 29 12 13 14 15 16 17 31 32 33 34 17 35 36 1.7279 1.2269 1.4581 1.456 1.0201 1.3935 1.4153 1.0176 1.5278 1.5291 1.0975 1.0974 1.0966 1.097 1.5204 1.0963 1.0962 1.5189 1.0963 1.0964 1.0944 1.0946 1.0946 1.3876 1.3871 1.3949 1.4944 1.3949 1.3947 1.0869 1.0951 1.0949 1.0956 1.3949 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 10 11 6 6 6 7 7 18 3 3 3 5 5 20 5 5 5 9 9 22 3 3 3 10 10 25 7 7 7 27 27 28 2 2 4 4 4 12 11 11 14 1 1 11 12 12 17 12 12 12 32 32 33 13 13 17 14 14 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 24 24 11 30 30 7 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 10 25 26 25 26 26 27 28 29 28 29 29 4 8 8 12 13 13 14 15 15 11 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 110.9039 109.3823 109.5267 127.5965 118.0637 114.3213 111.1823 109.9409 109.6947 109.3014 109.5408 107.0894 110.3258 109.9376 110.1865 109.2161 109.2547 107.874 111.5055 109.8777 109.8713 109.0535 109.204 107.2261 109.431 110.6428 110.9704 108.1408 108.4252 109.1576 110.2605 111.0078 110.9879 108.0823 108.0864 108.3102 127.1572 122.6174 110.2247 118.8656 120.0416 121.0928 119.4436 121.8427 118.7137 122.209 118.3397 119.4512 120.0112 120.9788 119.01 110.646 110.4062 111.8426 109.3206 107.0396 107.4616 120.0074 120.9343 119.0583 119.9937 120.0121 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 24 24 24 6 6 6 24 24 24 11 11 30 30 10 10 30 30 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 3 3 25 25 26 26 4 4 13 13 4 4 12 12 11 11 15 15 11 11 11 14 14 14 1 1 11 11 12 12 31 31 13 13 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 20 21 5 20 21 10 25 26 10 25 26 2 8 2 8 12 13 12 13 3 20 21 3 20 21 3 20 21 9 22 23 9 22 23 9 22 23 27 28 29 27 28 29 27 28 29 2 4 2 4 2 4 14 15 14 15 1 16 1 16 17 31 17 31 32 33 34 32 33 34 17 35 17 35 16 36 16 36 14 36 14 36 -178.592 60.8952 -57.8702 -57.6839 -178.1966 63.0379 -179.64 -60.5813 60.7474 59.5372 178.5959 -60.0755 -0.2882 -180.0 -178.6257 1.6626 -90.006 90.0122 88.3841 -91.5978 179.1332 -59.9224 57.8554 57.9557 178.9001 -63.3221 -59.5538 61.3907 179.1685 178.5501 57.5147 -60.229 -59.8983 179.0663 61.3225 57.1471 -63.8883 178.3679 179.9412 -60.3123 60.2025 -58.5438 61.2026 -178.2825 58.3327 178.0791 -61.406 -0.0092 179.7181 -120.6042 59.1231 121.1574 -59.1154 -179.9932 0.0295 -0.0116 -179.9889 -0.0126 179.9873 -179.994 0.0059 0.0039 -179.934 179.9819 0.044 -55.5882 65.5703 -174.8233 124.4343 -114.4071 5.1992 -179.9926 -0.0066 0.0075 179.9934 0.0093 -179.9848 179.9484 -0.0457 -0.015 179.9791 179.9988 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 8671 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00377 0.00395 0.00422 0.00503 0.00590 0.00815 0.00920 0.01665 0.01733 0.01902 0.01985 0.02146 0.02154 0.02157 0.02159 0.02164 0.02206 0.02223 0.02941 0.03524 0.03574 0.04097 0.04368 0.04845 0.04887 0.05495 0.05550 0.05573 0.05619 0.06629 0.07266 0.07340 0.08381 0.08400 0.09226 0.09667 0.12027 0.12240 0.12252 0.12725 0.12981 0.15720 0.15853 0.15967 0.15976 0.15997 0.16001 0.16004 0.16006 0.16061 0.16170 0.18511 0.20861 0.21875 0.21925 0.22089 0.22277 0.23106 0.23813 0.24305 0.24828 0.24876 0.25762 0.26505 0.28806 0.29612 0.29726 0.30429 0.31848 0.33254 0.33826 0.33967 0.33980 0.34058 0.34094 0.34102 0.34109 0.34134 0.34186 0.34240 0.34268 0.34283 0.34335 0.34445 0.35149 0.35189 0.35272 0.36537 0.37361 0.38439 0.42593 0.43371 0.44424 0.44986 0.45250 0.46463 0.46754 0.47097 0.49432 0.57840 0.90047 RFO step: Lambda=-1.86783171D-08. 1 2 0.00116031 0.00000081 0.00000027 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.46853 2.38942 2.78347 2.76318 1.94688 2.63777 2.69853 1.93708 2.91131 2.92024 2.09927 2.09240 2.09693 2.12132 2.91756 2.09629 2.09619 2.90482 2.09941 2.12353 2.08918 2.09047 2.09090 2.70128 2.68381 2.67981 2.85980 2.65026 2.66557 2.07036 2.08981 2.08769 2.08422 2.67006 2.06579 2.06866 2.01508 1.98596 1.93081 2.20728 2.02284 2.01608 1.97160 1.90752 1.89563 1.90518 1.92160 1.85888 1.93773 1.89464 1.96193 1.90425 1.90757 1.85517 1.96739 1.90613 1.90942 1.91071 1.91094 1.85591 1.91548 1.93342 1.97343 1.92813 1.85855 1.85277 1.94567 1.93703 1.93710 1.88216 1.88146 1.87768 2.16558 2.12573 1.99147 2.13881 2.07496 2.06812 2.06336 2.12377 2.09546 2.07213 2.06296 2.14807 2.13036 2.06615 2.08646 1.94089 1.93272 1.93057 1.86087 1.89176 1.90513 2.06140 2.10089 2.12085 2.09372 2.10136 2.08797 3.13785 1.04475 -1.00240 -0.88496 -2.97807 1.25797 2.78608 -1.36334 0.71389 0.49913 2.63289 -1.57306 0.02326 3.13459 2.86126 -0.31059 -0.93487 2.26225 2.50929 -0.57677 3.12694 -1.06887 0.95292 1.00228 3.08966 -1.17174 -1.01913 1.06825 3.09004 3.13332 1.00543 -1.01933 -1.02389 3.13141 1.10665 1.01079 -1.11710 3.14132 3.14138 -1.04335 1.04376 -1.01650 1.08196 -3.11412 1.01170 3.11016 -1.08592 -0.50200 2.66908 -2.63891 0.53217 1.63975 -1.47235 -3.14071 -0.03618 -0.05445 3.05008 -0.00800 3.12645 -3.09633 0.03812 0.03140 -3.13227 -3.07376 0.04576 -0.73677 1.32891 -2.83981 2.36709 -1.85041 0.26405 3.13867 -0.01315 0.00419 3.13556 0.01112 3.13510 -3.10815 0.01583 -0.02889 3.13018 3.12304 -0.00107 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00030 0.00000 -0.00004 -0.00006 -0.00002 0.00004 0.00005 -0.00004 0.00003 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 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0.00001 0.00004 0.00017 0.00020 0.00014 0.00018 0.00022 0.00016 0.00019 0.00022 0.00017 -0.00019 -0.00038 -0.00010 -0.00029 -0.00013 -0.00032 -0.00001 -0.00005 -0.00008 -0.00012 -0.00007 0.00001 -0.00001 0.00008 0.00007 0.00008 0.00011 0.00012 -0.00082 -0.00092 -0.00084 -0.00087 -0.00096 -0.00088 0.00004 0.00006 -0.00005 -0.00002 -0.00004 -0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00000 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00008 -0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00005 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00011 -0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00006 0.00012 0.00013 0.00003 -0.00007 0.00008 0.00004 -0.00007 -0.00003 0.00001 0.00007 -0.00003 -0.00003 -0.00009 0.00003 0.00007 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00008 0.00000 0.00009 0.00011 -0.00009 -0.00003 0.00001 -0.00004 -0.00003 0.00004 0.00003 0.00000 0.00006 -0.00010 0.00004 0.00010 -0.00012 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00006 -0.00008 0.00002 -0.00008 0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00007 -0.00011 0.00004 -0.00001 0.00002 -0.00001 -0.00085 -0.00086 -0.00078 -0.00048 -0.00050 -0.00042 0.00106 0.00114 0.00117 0.00071 0.00080 0.00082 -0.00001 0.00001 0.00013 0.00015 0.00006 0.00025 -0.00006 0.00013 -0.00021 -0.00029 -0.00026 -0.00020 -0.00029 -0.00026 -0.00012 -0.00020 -0.00017 0.00004 0.00000 0.00004 -0.00001 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00025 0.00028 0.00023 0.00029 0.00032 0.00026 0.00027 0.00030 0.00025 -0.00041 -0.00043 -0.00042 -0.00045 -0.00040 -0.00042 0.00020 0.00006 0.00001 -0.00013 -0.00014 -0.00014 0.00004 0.00004 -0.00007 0.00003 0.00007 0.00017 -0.00122 -0.00127 -0.00122 -0.00137 -0.00141 -0.00136 -0.00003 0.00002 -0.00003 0.00002 0.00008 0.00004 -0.00002 -0.00006 -0.00003 0.00000 -0.00008 -0.00004 3.46824 2.38943 2.78347 2.76314 1.94686 2.63784 2.69854 1.93706 2.91134 2.92020 2.09928 2.09240 2.09695 2.12132 2.91756 2.09630 2.09620 2.90479 2.09942 2.12357 2.08917 2.09047 2.09090 2.70131 2.68392 2.67979 2.85977 2.65027 2.66554 2.07037 2.08987 2.08769 2.08420 2.67002 2.06581 2.06866 2.01513 1.98608 1.93094 2.20731 2.02276 2.01616 1.97165 1.90745 1.89560 1.90519 1.92166 1.85886 1.93770 1.89455 1.96196 1.90432 1.90762 1.85514 1.96737 1.90615 1.90941 1.91073 1.91095 1.85588 1.91539 1.93342 1.97352 1.92824 1.85846 1.85275 1.94568 1.93699 1.93706 1.88219 1.88149 1.87768 2.16564 2.12563 1.99151 2.13891 2.07484 2.06813 2.06335 2.12376 2.09547 2.07216 2.06302 2.14799 2.13039 2.06608 2.08651 1.94083 1.93271 1.93057 1.86086 1.89178 1.90518 2.06146 2.10078 2.12090 2.09371 2.10137 2.08796 3.13701 1.04389 -1.00318 -0.88545 -2.97857 1.25755 2.78714 -1.36220 0.71506 0.49985 2.63369 -1.57224 0.02325 3.13459 2.86139 -0.31044 -0.93481 2.26251 2.50923 -0.57663 3.12673 -1.06916 0.95266 1.00208 3.08937 -1.17200 -1.01925 1.06804 3.08986 3.13336 1.00543 -1.01929 -1.02390 3.13136 1.10664 1.01079 -1.11714 3.14132 -3.14155 -1.04306 1.04399 -1.01622 1.08227 -3.11386 1.01197 3.11046 -1.08567 -0.50241 2.66865 -2.63934 0.53173 1.63935 -1.47277 -3.14051 -0.03612 -0.05444 3.04995 -0.00814 3.12631 -3.09628 0.03816 0.03133 -3.13224 -3.07369 0.04593 -0.73799 1.32764 -2.84102 2.36573 -1.85183 0.26269 3.13864 -0.01313 0.00416 3.13558 0.01120 3.13514 -3.10817 0.01578 -0.02892 3.13018 3.12297 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.004722 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.173294e-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 R36 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 17 13 10 6 8 24 10 11 30 6 7 18 19 20 21 9 22 23 10 25 26 27 28 29 12 13 14 15 16 17 31 32 33 34 17 35 36 1.8355 1.2644 1.473 1.4622 1.0302 1.3958 1.428 1.0251 1.5406 1.5453 1.1109 1.1073 1.1096 1.1226 1.5439 1.1093 1.1093 1.5372 1.111 1.1237 1.1055 1.1062 1.1065 1.4295 1.4202 1.4181 1.5133 1.4025 1.4106 1.0956 1.1059 1.1048 1.1029 1.4129 1.0932 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 10 10 11 6 6 6 7 7 18 3 3 3 5 5 20 5 5 5 9 9 22 3 3 3 10 10 25 7 7 7 27 27 28 2 2 4 4 4 12 11 11 14 1 1 11 12 12 17 12 12 12 32 32 33 13 13 17 14 14 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 24 24 11 30 30 7 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 10 25 26 25 26 26 27 28 29 28 29 29 4 8 8 12 13 13 14 15 15 11 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 115.4553 113.7871 110.6273 126.4676 115.9 115.5129 112.9646 109.2927 108.6118 109.1588 110.0993 106.5062 111.0236 108.5551 112.4106 109.1052 109.2958 106.2937 112.7233 109.213 109.4019 109.4755 109.4886 106.336 109.7486 110.7771 113.0692 110.4737 106.4872 106.156 111.4787 110.9838 110.9876 107.8396 107.7998 107.5834 124.0789 121.7951 114.1027 122.5447 118.8863 118.4948 118.2217 121.6831 120.0611 118.7244 118.1989 123.0754 122.0608 118.3819 119.5453 111.2047 110.7366 110.6135 106.6199 108.3898 109.156 118.1092 120.3723 121.5158 119.9614 120.399 119.6319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 24 24 24 6 6 6 24 24 24 11 11 30 30 10 10 30 30 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 3 3 25 25 26 26 4 4 13 13 4 4 12 12 11 11 15 15 11 11 11 14 14 14 1 1 11 11 12 12 31 31 13 13 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 20 21 5 20 21 10 25 26 10 25 26 2 8 2 8 12 13 12 13 3 20 21 3 20 21 3 20 21 9 22 23 9 22 23 9 22 23 27 28 29 27 28 29 27 28 29 2 4 2 4 2 4 14 15 14 15 1 16 1 16 17 31 17 31 32 33 34 32 33 34 17 35 17 35 16 36 16 36 14 36 14 179.7858 59.8599 -57.4334 -50.7047 -170.6306 72.0761 159.6307 -78.1138 40.9029 28.5983 150.8538 -90.1295 1.3327 179.5986 163.9383 -17.7957 -53.5642 129.6177 143.7719 -33.0463 179.1606 -61.2415 54.5985 57.4265 177.0244 -67.1356 -58.3918 61.206 177.0461 179.5262 57.6069 -58.4032 -58.6643 179.4164 63.4062 57.914 -64.0053 179.9845 -180.0122 -59.7793 59.8029 -58.2413 61.9916 -178.4262 57.9662 178.199 -62.2188 -28.7627 152.9271 -151.1985 30.4914 93.9508 -84.3594 -179.9496 -2.0731 -3.1195 174.7569 -0.4582 179.1322 -177.4064 2.184 1.7989 -179.466 -176.1132 2.6219 -42.2136 76.1411 -162.709 135.6245 -106.0209 15.129 179.8324 -0.7533 0.24 179.6544 0.6371 179.6279 -178.0836 0.9071 -1.6554 179.346 178.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:9,15,7,5,17,14,16,6,8,12,13,10,11,1,3,4,2/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7;s2s4s8;s4;s11;s1s11;s12;s12;s13;s14s16;s5;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s9;s4;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.002426 0.000000 5.546270 2.686134 0.000000 3.025866 2.347794 3.655283 0.000000 7.780920 4.962941 2.451124 6.084283 0.000000 6.629085 4.139387 1.458099 4.788759 1.527844 0.000000 8.993100 6.426457 3.806940 7.309382 1.529114 2.522070 0.000000 4.568535 2.412678 1.456041 2.390004 3.753783 2.400235 4.921892 0.000000 10.178780 7.427321 4.971789 8.592775 2.520803 3.875780 1.520424 6.235260 0.000000 3.649306 1.226851 2.428675 1.393476 4.878269 3.737288 6.210696 1.518872 7.398977 0.000000 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6.398630 4.051674 8.536376 7.487016 9.765708 5.503689 10.902122 4.277845 3.461007 2.163764 4.592223 2.635974 1.102921 4.851936 4.033554 8.185613 8.958208 8.083657 7.259644 10.232980 9.558250 6.016535 6.168063 5.316345 11.787003 11.284926 10.671820 4.906619 2.369061 1.791366 1.799050 0.000000 2.902019 6.096154 7.924955 4.623379 10.317675 9.297649 11.752041 6.961963 12.831268 5.770954 3.464798 3.962045 2.170773 3.445147 5.472720 1.093170 2.192307 10.364877 10.117143 9.399990 9.725833 11.861391 12.065097 7.949424 6.770516 7.510193 13.830344 12.722200 12.911233 4.725866 4.350191 5.941821 6.001408 5.923599 0.000000 4.960699 6.278452 8.696648 5.365011 11.090745 10.094262 12.542509 7.751875 13.601322 6.322742 3.938439 3.462471 3.409929 2.179618 4.718407 2.173523 1.094687 10.915406 11.067371 10.426032 10.326209 12.833453 12.694216 8.478293 7.891807 8.105351 14.612595 13.635888 13.501988 5.849695 2.504800 5.476117 5.308339 4.710773 2.525690 0.000000 0.8937929 0.1378242 0.1241009 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= 203 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 8613 LenP2D= 26997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.09D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1150.11001194642 -1150.06011698906 0.049894957358 -1150.37860222990 -0.318485240839 -1150.22907069876 0.149531531139 -1150.51080552037 -0.281734821614 -1150.54268186134 -0.031876340971 -1150.54469848623 -0.002016624884 -1150.54495118377 -0.000252697540 -1150.54498234947 -0.000031165700 -1150.54498549228 -0.000003142809 -1150.54520672062 -0.000221228343 -1150.54520716147 -0.000000440848 -1150.54520705862 0.000000102846 -1150.54520721979 -0.000000161164 -1150.54520722305 -0.000000003266 -1150.54520722328 -0.000000000226 -1150.54520722337 -0.000000000086 -1150.54520722333 0.000000000037 -1150.54520722 18 1.146916664688e+03 -5.232496667837e+03 1.669284871879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60942671e-01 1.11153125e+00 1.56996721e+00 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 17 8 7 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 0.020517910 -0.033135481 0.005608647 -0.011714271 0.003343090 -0.042310093 -0.000982978 -0.009185012 0.005032502 0.003790498 0.000336760 0.006147345 0.000849158 -0.002718225 0.008489391 0.006872946 -0.001552130 -0.010828466 -0.000268737 0.000773501 -0.004279709 0.003212943 -0.002234867 -0.012312614 0.006148148 0.000116457 0.001395441 -0.001328619 -0.002406315 0.038527472 0.020210281 -0.003443400 -0.002029636 -0.012202627 0.022905545 -0.003428149 -0.025455856 0.012275888 -0.007491461 -0.010960526 0.002992447 -0.002465884 0.003959958 0.004786606 0.001738431 -0.011781288 -0.010310047 -0.003092710 -0.007587461 -0.000018143 -0.002298873 -0.000767364 0.006221911 -0.005149914 -0.002177353 -0.004312408 -0.003620673 -0.001093756 -0.005825309 0.003847630 0.005198795 0.009909953 0.013048713 -0.001072647 -0.005727875 0.005676539 -0.000556591 0.005751262 0.006039391 -0.002233508 0.002493621 -0.011484977 0.003151500 -0.004461254 0.004711964 -0.003135635 0.009467649 0.014847954 0.008013753 0.000058415 0.001603627 0.000500722 -0.005273003 -0.004888823 0.000644967 0.005349731 -0.005088490 0.006877879 -0.001105456 0.004496303 -0.000509546 0.006071385 -0.000087861 0.006744776 0.001920542 0.004530634 0.007475970 0.001499318 -0.001706384 -0.004228420 0.002336981 -0.001209338 -0.000227189 -0.005818279 -0.000184037 -0.005885832 -0.001083859 -0.001783891 0.042310093 0.009468415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.57343121934 -1150.57345728536 -0.000026066025 -1150.57345678423 0.000000501135 -1150.57345742393 -0.000000639699 -1150.57345743784 -0.000000013914 -1150.57345744098 -0.000000003143 -1150.57345744179 -0.000000000813 -1150.57345744178 0.000000000011 -1150.57345744183 -0.000000000042 -1150.57345744 9 1.145735630178e+03 -5.191725798420e+03 1.649448516547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715950 -18.748964 -14.049554 -13.973531 -10.014910 -9.975635 -9.969111 -9.937186 -9.933973 -9.924778 -9.920922 -9.915577 -9.914061 -9.890523 -9.888837 -9.885267 -9.878317 -9.194896 -7.020444 -7.007114 -7.006652 -0.962717 -0.875847 -0.821110 -0.808148 -0.771675 -0.714783 -0.708258 -0.687355 -0.658670 -0.633390 -0.614547 -0.570218 -0.555777 -0.547714 -0.522868 -0.515940 -0.497167 -0.458779 -0.442945 -0.435487 -0.424043 -0.411101 -0.402856 -0.396117 -0.389535 -0.382215 -0.374638 -0.366552 -0.359960 -0.355664 -0.349233 -0.345351 -0.335838 -0.325857 -0.324473 -0.317940 -0.302862 -0.292927 -0.286594 -0.284537 -0.282628 -0.274978 -0.266144 -0.226277 -0.220362 -0.213839 -0.163205 -0.060685 -0.048662 -0.029719 -0.024871 0.052972 0.076191 0.082259 0.092867 0.099560 0.101066 0.109857 0.110983 0.125829 0.132403 0.136604 0.139712 0.143148 0.152638 0.158971 0.160340 0.165338 0.167794 0.180455 0.180833 0.183954 0.188984 0.190948 0.199777 0.202623 0.213691 0.223098 0.228446 0.233964 0.242329 0.245667 0.248172 0.251787 0.271327 0.276517 0.279132 0.284284 0.292599 0.300894 0.310611 0.311526 0.318175 0.329218 0.340087 0.343062 0.350948 0.355552 0.361225 0.366413 0.368873 0.375125 0.382331 0.388054 0.393847 0.399862 0.404913 0.414876 0.422888 0.428557 0.442643 0.447280 0.475371 0.479313 0.486695 0.494308 0.509621 0.514679 0.525629 0.538992 0.556221 0.582271 0.595652 0.605728 0.613778 0.638023 0.655457 0.665065 0.686899 0.690821 0.720329 0.737713 0.766576 0.779922 0.802934 0.808814 0.837426 0.845888 0.861260 0.863317 0.893762 0.913244 0.914834 0.937661 0.949078 0.969436 0.988761 0.994483 0.996014 1.011736 1.021619 1.041535 1.062239 1.069185 1.084827 1.098850 1.104689 1.121539 1.132383 1.143070 1.155741 1.168526 1.177572 1.181676 1.204649 1.224780 1.239937 1.280877 1.321139 1.390608 1.417425 1.479992 1.560464 1.711454 5.869065 5.900074 5.908906 8.812336 22.278628 22.429172 22.511684 22.536191 22.568441 22.584512 22.607836 22.628326 22.648888 22.656302 22.665187 22.672739 22.770045 31.502855 31.521626 41.555829 217.715704 137.016892 29.117172 22.044731 22.048698 15.957582 15.955339 15.955623 15.957091 15.955742 15.954778 15.955871 15.954893 15.959248 15.955316 15.959109 15.957797 15.957765 21.398214 20.479549 20.497094 20.497776 2.451564 2.061642 1.795801 2.095570 2.142506 1.482698 1.546751 1.859413 1.600019 1.532401 1.548763 1.590574 1.606053 1.440735 1.608433 1.285868 1.417324 1.351733 1.261290 1.522594 1.123534 1.041297 1.567949 1.423005 1.323832 1.369073 1.188505 1.381760 1.241711 1.219122 1.172466 1.679428 1.391549 1.506718 1.323977 1.479358 1.109140 1.747470 1.256091 1.939104 1.710600 1.040781 1.827273 1.442070 2.219748 1.761773 1.642467 1.711984 1.502620 2.686581 1.999109 1.368422 1.290897 1.745825 1.003688 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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 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|36 H 1S|2S 0.74383 1.22402 0.97468 1.01022 1.08682 0.93249 1.80049 1.78592 1.80106 0.22754 0.22870 0.22791 0.89372 0.70803 0.89659 0.91845 0.65049 0.95468 1.13251 0.85918 0.97245 0.86551 1.31202 1.03658 1.03137 0.43997 0.33662 0.26146 1.15929 0.83108 0.82881 0.74979 0.88863 1.21021 0.96481 0.06657 0.42348 0.17535 1.15915 0.83110 0.82089 0.75725 0.95630 1.09618 1.06614 0.10376 0.35546 0.31329 1.17430 0.81423 0.72528 0.61498 0.85672 0.92408 0.87561 0.05931 0.19178 0.13178 1.17435 0.81427 0.73231 0.61599 0.80662 0.93003 0.88662 0.02420 0.22706 0.13607 1.17431 0.81431 0.72449 0.60464 0.85306 0.91682 0.88042 0.05714 0.18370 0.13382 1.17428 0.81421 0.72955 0.65772 0.83319 0.93881 0.88114 0.07537 0.22553 0.14068 1.17426 0.81437 0.72510 0.68449 0.89112 0.91740 0.89079 0.17952 0.23174 0.18102 1.17457 0.81406 0.79137 0.27068 0.87964 0.76776 0.81951 0.11676 0.10269 0.08260 1.17433 0.81396 0.75673 0.32833 0.81565 0.92770 0.84011 -0.04101 -0.22325 0.16091 1.17443 0.81392 0.76128 0.38352 0.89691 0.89151 0.77964 -0.05819 -0.16400 0.14750 1.17448 0.81385 0.74314 0.71451 0.92401 0.76159 0.84997 0.10497 -0.03695 0.25394 1.17439 0.81407 0.75362 0.54198 0.89405 0.93513 0.78440 0.08369 0.18730 0.23119 1.17417 0.81429 0.72201 0.74206 0.93256 0.87138 0.93618 0.21448 0.17342 0.23571 1.17437 0.81411 0.75317 0.52463 0.88764 0.94152 0.79268 0.04501 0.11496 0.19919 1.17441 0.81416 0.75590 0.52475 0.92240 0.90351 0.78085 0.15505 -0.03200 0.22785 0.51275 0.30475 0.51165 0.27482 0.51643 0.28538 0.51240 0.31285 0.51380 0.29488 0.51401 0.29398 0.49426 0.21281 0.51391 0.26697 0.50558 0.28555 0.51136 0.27404 0.51074 0.27724 0.51074 0.27936 0.48924 0.20283 0.51545 0.24751 0.50784 0.27053 0.50033 0.20701 0.51196 0.26726 0.51113 0.23068 0.51465 0.25050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N 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 -0.065628 -0.247687 -0.298029 -0.459517 -0.368067 -0.347516 -0.342703 -0.470475 -0.689814 0.180363 0.446532 0.373479 -0.303520 -0.399827 -0.816266 -0.247253 -0.226888 0.182503 0.213527 0.198187 0.174748 0.191318 0.192009 0.292927 0.219116 0.208873 0.214593 0.212021 0.209908 0.307933 0.237046 0.221622 0.292660 0.220784 0.258192 0.234847 0.00000 -3.83994164e-01 4.10340470e-01 9.76465905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9760 1.0430 2.4819 2.8636 -94.3326 -109.1091 -111.1047 -1.7741 5.1693 -0.5750 10.5162 -4.2603 -6.2559 -1.7741 5.1693 -0.5750 -74.8289 45.5607 -27.7989 -13.8332 21.5334 -34.7995 4.8366 7.0896 -11.6149 -1.8549 -9405.1564 -1293.4950 -398.0676 -167.0171 204.1205 -234.4614 83.1908 -8.3364 82.0755 -1813.7789 -1767.9231 -281.8739 15.8237 17.8912 -63.1229 0 -1150.5734574 3.903E-9 1.458E-5 7.8185328,-3.1674159,-4.6511169,-1.3189897,3.8432536,-0.4274896 C01 [X(C13H19Cl1N2O1)] -0.3839942 0.4103405 0.9764659 @ -0.000009093 0.000027429 -0.000000760 0.000014206 0.000001611 -0.000007442 -0.000028338 0.000014381 -0.000011892 -0.000047646 -0.000038883 0.000017391 0.000013503 -0.000008279 0.000012376 0.000028759 0.000003431 0.000002367 -0.000003716 -0.000006163 -0.000012026 0.000002431 -0.000015969 -0.000026256 0.000005095 -0.000004119 0.000011157 0.000028007 0.000008584 0.000007693 0.000050798 0.000036837 -0.000006342 -0.000016053 0.000020195 -0.000019666 -0.000019934 -0.000054729 0.000005458 -0.000013269 -0.000024528 0.000010305 -0.000011928 0.000010050 -0.000020207 -0.000003275 0.000025969 -0.000005222 0.000014783 0.000008949 -0.000002032 -0.000003140 -0.000003195 -0.000001725 -0.000002663 -0.000004028 0.000002565 -0.000010832 -0.000001792 0.000011214 -0.000006115 -0.000000138 0.000002906 -0.000000117 0.000000398 0.000011726 -0.000002363 0.000001912 0.000005226 0.000003736 -0.000002162 0.000001115 0.000002021 0.000003453 0.000014016 -0.000008378 0.000014242 0.000006165 -0.000002546 -0.000005414 0.000006260 -0.000003283 -0.000007810 0.000004805 -0.000001097 -0.000005289 0.000001756 0.000006151 0.000011922 -0.000002806 0.000008842 0.000006850 -0.000008671 0.000002145 0.000002519 0.000006622 0.000005082 -0.000007561 -0.000001779 0.000002483 -0.000002173 -0.000015246 0.000004678 -0.000005696 0.000005793 0.000001064 -0.000000804 -0.000004848 235.60489999999987 AuxInfo=1/0/N:9,15,7,5,17,14,16,6,8,12,13,10,11,1,3,4,2/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7;s2s4s8;s4;s11;s1s11;s12;s12;s13;s14s16;s5;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s9;s4;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000022379 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:9,15,7,5,17,14,16,6,8,12,13,10,11,1,3,4,2/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7;s2s4s8;s4;s11;s1s11;s12;s12;s13;s14s16;s5;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s9;s4;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-911.inp" -scrdir="/scratch/" chk=000022379-Freq.chk nprocshared=8 mem=31GB #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 000022379 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 35 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000043 0.102022 0.028420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.811734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.9682173145 216 496 216 68 68 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:9,15,7,5,17,14,16,6,8,12,13,10,11,1,3,4,2/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7;s2s4s8;s4;s11;s1s11;s12;s12;s13;s14s16;s5;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s9;s4;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882311 0.000000 5.784205 2.780659 0.000000 3.013673 2.350551 3.661519 0.000000 8.085222 4.963772 2.484191 6.145216 0.000000 7.013336 4.130277 1.472951 4.920127 1.540598 0.000000 9.420463 6.396561 3.868629 7.472488 1.545322 2.572780 0.000000 4.824077 2.451485 1.462211 2.462462 3.827863 2.481744 5.052451 0.000000 10.556940 7.423191 5.056113 8.717003 2.571936 3.950054 1.543904 6.373777 0.000000 4.109001 1.264426 2.453544 1.395849 4.906903 3.782344 6.276265 1.537165 7.467560 0.000000 2.809188 2.954947 4.923563 1.428000 7.392778 6.255504 8.775976 3.841953 9.956266 2.521319 0.000000 4.137051 3.199959 5.632028 2.505744 8.021783 6.932715 9.390902 4.629332 10.539975 3.204039 1.429455 0.000000 1.835468 4.121448 5.852044 2.452670 8.295189 7.200794 9.699551 4.817953 10.844125 3.640335 1.420211 2.448959 0.000000 4.613764 4.434482 6.966572 3.774316 9.340943 8.306085 10.743155 6.007823 11.844243 4.552299 2.443665 1.418093 2.778434 0.000000 5.373582 2.959877 5.370153 2.994014 7.590485 6.514468 8.861544 4.450296 10.017811 3.182484 2.570196 1.513339 3.852062 2.539922 0.000000 2.787220 5.160850 7.156140 3.761763 9.583796 8.536741 11.017590 6.164037 12.120600 4.887282 2.481509 2.869073 1.402458 2.444743 4.380080 0.000000 4.101099 5.273947 7.633078 4.270385 10.046987 9.020285 11.486200 6.662594 12.573175 5.247585 2.843797 2.474726 2.414650 1.410560 3.850194 1.412935 0.000000 8.367587 4.683091 2.715108 6.247667 1.110884 2.176786 2.179190 4.099321 2.802906 4.906348 7.379617 7.840968 8.362878 9.116127 7.303793 9.577552 9.905459 0.000000 7.819435 5.159100 2.710575 6.244884 1.107251 2.165246 2.188613 4.089718 2.810261 5.080764 7.450478 8.203580 8.197168 9.467081 7.961624 9.470711 10.040113 1.777362 0.000000 6.898236 4.808423 2.107395 5.123735 2.173436 1.109645 2.823469 2.734898 4.249944 4.205458 6.522763 7.361273 7.335704 8.734832 7.078870 8.716994 9.338854 3.090497 2.497088 0.000000 7.564088 4.360512 2.165744 5.172993 2.185524 1.122553 2.779024 2.782590 4.228518 4.046681 6.494548 7.007805 7.575828 8.410024 6.374808 8.891925 9.253873 2.559393 3.094208 1.786166 0.000000 9.363467 6.868416 4.163909 7.622951 2.178723 2.797282 1.109309 5.189175 2.180878 6.553279 8.985998 9.724873 9.823653 11.094022 9.289500 11.182737 11.759432 3.093896 2.543984 2.592215 3.081765 0.000000 9.818794 6.511568 4.162565 7.619327 2.181129 2.806477 1.109253 5.192917 2.181004 6.413110 8.920463 9.414118 9.954893 10.788541 8.726436 11.265333 11.636586 2.530589 3.100902 3.169716 2.548343 1.775730 0.000000 6.104662 2.285652 1.030244 3.827259 2.683079 2.110715 4.145412 2.064184 5.150890 2.463770 4.906147 5.410660 5.919891 6.695197 5.039290 7.126255 7.451431 2.476061 2.954347 2.996176 2.594124 4.671660 4.379279 0.000000 4.315482 3.304048 2.127158 2.578793 4.268472 2.911308 5.395376 1.110963 6.740865 2.189010 3.986363 5.024384 4.698698 6.342975 5.101740 6.096760 6.802104 4.761695 4.354295 2.730766 3.364044 5.311877 5.647217 2.946708 0.000000 5.504362 2.972789 2.165295 2.898381 4.150660 2.681142 5.153357 1.123722 6.574915 2.146177 4.231447 4.813112 5.342163 6.228236 4.360247 6.650659 7.022004 4.404423 4.656329 2.932815 2.515320 5.283561 5.061210 2.671222 1.786544 0.000000 11.496679 8.417113 5.997448 9.639895 3.535968 4.769881 2.203592 7.242599 1.105545 8.412898 10.914756 11.495509 11.818388 12.822946 10.923189 13.116173 13.573764 3.817884 3.828032 4.946978 4.906247 2.528877 2.527316 6.149532 7.567057 7.342842 0.000000 10.402491 7.606200 5.216728 8.836165 2.837733 4.270088 2.197863 6.578801 1.106228 7.631921 10.049909 10.730447 10.820138 11.996625 10.351598 12.083402 12.620745 3.168275 2.624678 4.455103 4.794217 2.545914 3.107413 5.345739 6.837436 6.946043 1.787541 0.000000 10.814555 7.281651 5.214023 8.831401 2.838071 4.275267 2.198081 6.580497 1.106454 7.509500 9.989185 10.446194 10.938127 11.711102 9.844934 12.158206 12.503593 2.615277 3.168092 4.815578 4.467899 3.107616 2.547743 5.088694 7.101422 6.776716 1.787270 1.785358 0.000000 2.610035 3.211894 3.836906 1.025057 6.259970 4.955372 7.505654 2.542186 8.806079 2.061337 2.085875 3.326849 2.646608 4.485813 3.892978 4.024654 4.773712 6.537016 6.302018 4.932159 5.264740 7.505607 7.698773 4.248245 2.212359 2.974377 9.685142 8.882232 9.045546 0.000000 5.709124 5.004478 7.648509 4.663209 9.945346 8.948876 11.323153 6.742341 12.396415 5.287752 3.432333 2.165256 3.873915 1.095586 2.719519 3.434498 2.171195 9.628106 10.142629 9.459188 8.961072 11.743957 11.295117 7.282705 7.187559 6.862508 13.365128 12.607920 12.186566 5.434241 0.000000 5.424843 3.077095 5.012815 2.782354 7.217075 6.007868 8.385080 3.944843 9.641814 2.965008 2.789701 2.173440 4.135720 3.355902 1.105882 4.875431 4.551752 7.036816 7.674375 6.492829 5.756003 8.738885 8.180121 4.840673 4.563700 3.627632 10.486664 10.035993 9.549353 3.525074 3.631455 0.000000 5.724244 2.284044 4.834971 3.185112 6.908303 5.991753 8.209335 4.184818 9.266399 2.911057 2.999266 2.166706 4.312831 3.179827 1.104759 4.922498 4.446895 6.503373 7.282334 6.688318 5.883382 8.736990 8.092901 4.328754 5.001026 4.195167 10.197307 9.598645 9.011138 4.175431 3.324537 1.772667 0.000000 6.237358 3.970187 6.398630 4.051674 8.536376 7.487017 9.765708 5.503689 10.902121 4.277845 3.461008 2.163764 4.592224 2.635975 1.102921 4.851936 4.033554 8.185612 8.958208 8.083657 7.259644 10.232979 9.558250 6.016535 6.168064 5.316346 11.787004 11.284926 10.671820 4.906619 2.369061 1.791366 1.799050 0.000000 2.902019 6.096153 7.924955 4.623379 10.317675 9.297649 11.752040 6.961963 12.831267 5.770953 3.464798 3.962045 2.170773 3.445147 5.472720 1.093170 2.192308 10.364876 10.117143 9.399990 9.725833 11.861390 12.065097 7.949423 6.770516 7.510193 13.830344 12.722200 12.911232 4.725865 4.350191 5.941821 6.001408 5.923600 0.000000 4.960699 6.278452 8.696647 5.365011 11.090744 10.094262 12.542508 7.751875 13.601321 6.322742 3.938439 3.462470 3.409930 2.179617 4.718407 2.173523 1.094687 10.915405 11.067371 10.426032 10.326209 12.833452 12.694216 8.478292 7.891807 8.105350 14.612595 13.635888 13.501988 5.849694 2.504800 5.476117 5.308339 4.710773 2.525690 0.000000 C13H19ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:9,15,7,5,17,14,16,6,8,12,13,10,11,1,3,4,2/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7;s2s4s8;s4;s11;s1s11;s12;s12;s13;s14s16;s5;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s9;s4;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8937930 0.1378242 0.1241009 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= 10440 NPrTT= 51773 LenC2= 8613 LenP2D= 26997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.09D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1150.16366511784 -1149.54585583176 0.617809286088 -1150.15861165398 -0.612755822226 -1150.48347580640 -0.324864152416 -1150.54227047634 -0.058794669942 -1150.56924612404 -0.026975647704 -1150.57283438002 -0.003588255977 -1150.57326889495 -0.000434514928 -1150.57335314051 -0.000084245557 -1150.57335958330 -0.000006442791 -1150.57347251533 -0.000112932032 -1150.57347160249 0.000000912838 -1150.57347291994 -0.000001317446 -1150.57347293795 -0.000000018008 -1150.57347299496 -0.000000057010 -1150.57347299679 -0.000000001833 -1150.57347299696 -0.000000000169 -1150.57347299698 -0.000000000021 -1150.57347300 18 1.145735532203e+03 -5.191725415638e+03 1.649448193124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754507. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.13D+02 1.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 8.60D+01 2.34D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.23D-01 6.85D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.52D-04 1.04D-03. 59 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.06D-08 1.97D-05. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.84D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 8.14D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.835 -2.978 170.934 -14.740 3.166 111.442 334.587 -1.102 330.812 -32.823 19.873 196.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.400S 2017-04-30T14:01:22.000+02:00 -100.71596 -18.74897 -14.04955 -13.97352 -10.01491 -9.97565 -9.96912 -9.93719 -9.93398 -9.92478 -9.92093 -9.91559 -9.91406 -9.89052 -9.88884 -9.88526 -9.87832 -9.19490 -7.02045 -7.00712 -7.00666 -0.96272 -0.87585 -0.82111 -0.80815 -0.77168 -0.71478 -0.70826 -0.68736 -0.65867 -0.63339 -0.61455 -0.57022 -0.55578 -0.54771 -0.52287 -0.51594 -0.49717 -0.45878 -0.44295 -0.43549 -0.42404 -0.41110 -0.40286 -0.39612 -0.38954 -0.38222 -0.37464 -0.36655 -0.35996 -0.35567 -0.34924 -0.34535 -0.33584 -0.32586 -0.32447 -0.31795 -0.30286 -0.29294 -0.28659 -0.28454 -0.28263 -0.27498 -0.26615 -0.22628 -0.22037 -0.21384 -0.16320 -0.06069 -0.04867 -0.02973 -0.02487 0.05297 0.07618 0.08226 0.09287 0.09955 0.10105 0.10986 0.11098 0.12582 0.13241 0.13660 0.13971 0.14315 0.15263 0.15897 0.16033 0.16533 0.16780 0.18045 0.18083 0.18395 0.18898 0.19094 0.19978 0.20261 0.21368 0.22310 0.22843 0.23395 0.24230 0.24567 0.24817 0.25178 0.27129 0.27651 0.27911 0.28417 0.29259 0.30091 0.31061 0.31151 0.31817 0.32923 0.34009 0.34305 0.35095 0.35555 0.36123 0.36642 0.36886 0.37513 0.38234 0.38803 0.39374 0.39986 0.40492 0.41488 0.42289 0.42855 0.44264 0.44727 0.47536 0.47932 0.48670 0.49429 0.50963 0.51470 0.52564 0.53898 0.55622 0.58227 0.59568 0.60573 0.61377 0.63800 0.65547 0.66507 0.68690 0.69082 0.72029 0.73771 0.76661 0.77994 0.80294 0.80882 0.83743 0.84588 0.86127 0.86330 0.89378 0.91324 0.91483 0.93766 0.94908 0.96945 0.98877 0.99449 0.99603 1.01172 1.02166 1.04153 1.06222 1.06917 1.08482 1.09885 1.10469 1.12149 1.13239 1.14307 1.15572 1.16852 1.17760 1.18169 1.20464 1.22478 1.23994 1.28087 1.32112 1.39061 1.41743 1.48003 1.56047 1.71142 5.86900 5.90006 5.90889 8.81234 22.27862 22.42917 22.51169 22.53619 22.56843 22.58452 22.60784 22.62833 22.64890 22.65629 22.66518 22.67275 22.77004 31.50286 31.52163 41.55582 217.71570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N 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 -0.065590 -0.247660 -0.298028 -0.459626 -0.367999 -0.347516 -0.342676 -0.470480 -0.689840 0.180408 0.446544 0.373227 -0.303340 -0.399784 -0.816242 -0.247311 -0.226836 0.182476 0.213504 0.198184 0.174753 0.191304 0.191999 0.292925 0.219119 0.208874 0.214600 0.212027 0.209911 0.307927 0.237073 0.221619 0.292645 0.220779 0.258205 0.234824 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 Cl O N N C C C C C C C C C C C C C -0.065590 -0.247660 -0.005103 -0.151698 0.027981 0.025421 0.040627 -0.042487 -0.053302 0.180408 0.446544 0.373227 -0.303340 -0.162711 -0.081198 0.010894 0.007988 0.00000 3.66656726e-01 -2.44617129e-01 1.03678001e+00 2.29834892e+02 -2.97837477e+00 1.70933660e+02 -1.47397153e+01 3.16636759e+00 1.11441689e+02 -13.7776 -1.6237 -0.0030 -0.0010 0.0008 5.0802 15.9274 28.3117 36.1339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4865 26.3527 36.0305 65.2096 71.9381 83.1846 98.3745 127.3807 138.2569 148.4163 170.7113 193.3077 206.5479 226.0693 237.0799 255.7658 295.1962 312.9902 321.4982 378.6077 420.1076 445.4083 462.2480 509.9620 512.9692 540.4417 576.7229 614.6457 640.0086 657.4382 711.2708 735.2334 745.3264 773.0820 799.9615 806.1991 857.2743 894.5751 896.1891 933.1283 937.6461 970.6454 984.3383 995.3513 1025.6184 1051.5350 1052.9246 1080.3725 1083.9630 1125.4579 1134.9091 1150.5590 1168.8050 1183.4364 1196.6173 1203.5181 1224.3742 1241.4859 1264.3402 1275.9224 1281.3044 1283.4131 1317.2784 1348.1592 1365.4471 1381.1707 1391.5491 1397.5198 1417.4946 1449.7965 1455.7971 1464.9028 1466.0048 1467.2542 1473.6194 1478.5411 1478.8619 1485.8981 1495.0865 1497.0085 1573.5625 1608.4752 1636.3575 2813.4711 2829.4727 2953.3257 2959.3629 2966.5243 2973.3083 2980.6774 2980.8328 3006.5786 3040.9266 3064.3721 3070.0924 3072.2898 3090.8534 3135.8150 3157.2224 3179.8037 3434.9546 3493.5419 4.4726 2.4228 2.6153 4.2424 3.8859 3.9391 3.3401 2.1655 2.9624 3.8546 3.1932 1.3114 3.9956 2.9579 1.1132 5.7108 4.2064 3.1674 4.5460 7.9591 4.3947 3.1773 3.3047 4.2053 3.9036 4.1169 2.8547 1.5647 3.6036 1.5362 3.8302 1.0738 4.3159 1.2793 1.2181 4.3716 4.4851 1.4003 1.7374 1.3396 3.5316 1.3367 1.8962 1.6319 3.1833 1.5387 2.4878 2.2741 1.8054 2.3234 2.1869 1.6318 2.4760 1.4476 2.1462 1.6321 1.4673 2.0587 1.3265 1.1796 1.9485 1.0806 1.3906 1.5850 6.1698 1.5231 1.2431 1.2279 2.1917 1.2586 1.1658 1.1303 2.6315 1.0782 1.0698 1.0470 1.1944 1.0704 1.7409 1.0957 5.7417 6.9620 5.3362 1.0714 1.0715 1.0845 1.0633 1.0636 1.0363 1.0800 1.0367 1.0982 1.1016 1.0970 1.1005 1.0996 1.1001 1.0876 1.0931 1.0980 1.0742 1.0757 0.0006 0.0010 0.0020 0.0106 0.0118 0.0161 0.0190 0.0207 0.0334 0.0500 0.0548 0.0289 0.1004 0.0891 0.0369 0.2201 0.2160 0.1828 0.2768 0.6722 0.4570 0.3714 0.4160 0.6443 0.6052 0.7085 0.5594 0.3483 0.8697 0.3912 1.1417 0.3420 1.4126 0.4505 0.4593 1.6741 1.9421 0.6602 0.8221 0.6872 1.8294 0.7420 1.0825 0.9526 1.9729 1.0025 1.6250 1.5639 1.2498 1.7339 1.6596 1.2727 1.9929 1.1945 1.8106 1.3929 1.2960 1.8695 1.2494 1.1315 1.8847 1.0487 1.4217 1.6973 6.7775 1.7119 1.4182 1.4129 2.5946 1.5586 1.4557 1.4292 3.3322 1.3676 1.3687 1.3485 1.5391 1.3924 2.2928 1.4468 8.3765 10.6125 8.4185 4.9966 5.0542 5.5731 5.4864 5.5147 5.3980 5.6532 5.4271 5.8489 6.0019 6.0693 6.1114 6.1152 6.1921 6.3010 6.4198 6.5411 7.4675 7.7351 0.1109 0.5306 0.6150 0.3061 1.5849 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