Gaussian 09 GINC-KIMIK2132 CBGUSER 000083940 EM64L-G09RevD.01 14-Jun-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 351.0548999999998 0 1 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-603.inp" -scrdir="/scratch/" chk=000083940.chk nprocshared=8 mem=31GB #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 000083940 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 35 35 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 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 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 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 R37 1 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 22 23 23 23 21 21 12 31 13 22 17 22 10 10 11 17 28 20 12 13 24 14 25 26 27 15 16 18 29 19 30 21 20 32 20 33 34 23 35 36 37 1.771 1.7709 1.4314 0.9724 1.4218 1.3674 1.2302 1.2235 1.2549 1.2549 1.4506 1.3831 1.0158 1.4197 1.5439 1.5333 1.0969 1.512 1.0974 1.0964 1.0975 1.3847 1.3845 1.3949 1.0858 1.3949 1.0862 1.5107 1.3948 1.087 1.3948 1.0871 1.0929 1.4988 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 11 11 17 7 7 8 9 9 9 12 12 13 3 3 3 11 11 14 4 4 4 11 11 26 12 12 15 14 14 18 14 14 19 5 5 9 15 15 20 16 16 20 10 10 18 1 1 1 2 2 17 4 4 6 22 22 22 35 35 36 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 31 22 17 28 28 8 20 20 12 13 24 13 24 24 11 14 25 14 25 25 11 26 27 26 27 27 15 16 16 18 29 29 19 30 30 9 21 21 20 32 32 20 33 33 18 19 19 2 17 34 17 34 34 6 23 23 35 36 37 36 37 37 107.4627 115.7933 122.1427 117.9967 119.6764 121.9983 118.9986 119.0031 109.5991 109.3755 106.2189 114.1695 109.3626 107.801 109.3991 107.035 106.2877 113.9249 109.6956 110.1858 111.6095 109.2008 108.6441 109.9778 109.5266 107.7933 119.2769 119.2457 121.4774 119.2633 121.8081 118.9234 119.2593 121.3935 119.3471 124.931 122.6523 112.4167 119.9969 117.9844 122.0185 120.0035 117.9658 122.0307 120.0146 119.9859 119.9995 111.1079 108.0998 108.3971 108.0691 108.45 112.7465 126.0659 109.8793 124.0547 109.7991 109.7837 109.3791 110.6554 108.5949 108.5966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 22 22 22 13 13 17 17 17 28 28 28 11 11 28 28 7 7 8 8 9 9 9 13 13 13 24 24 24 9 9 9 12 12 12 24 24 24 3 3 11 11 25 25 12 12 16 16 12 12 15 15 14 14 29 29 14 14 30 30 5 5 5 9 9 9 15 15 32 32 16 16 33 33 4 4 4 6 6 6 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 12 12 12 13 13 13 22 22 11 11 11 11 11 11 17 17 17 17 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 23 23 23 23 23 23 11 14 25 11 26 27 6 23 12 13 24 12 13 24 5 21 5 21 18 19 18 19 3 14 25 3 14 25 3 14 25 4 26 27 4 26 27 4 26 27 15 16 15 16 15 16 18 29 18 29 19 30 19 30 20 32 20 32 20 33 20 33 1 2 34 1 2 34 10 19 10 19 10 18 10 18 35 36 37 35 36 37 55.6855 179.5735 -62.6829 179.9981 -58.1935 59.1294 -0.0006 179.9798 148.0214 -86.1099 29.9809 -36.9311 88.9376 -154.9717 -0.0105 179.9112 -174.9772 4.9445 179.9947 0.0069 -0.0322 179.98 -54.8354 -174.572 61.3879 -177.9144 62.3491 -61.691 61.2295 -58.507 177.4528 -63.4976 175.1437 56.855 59.7025 -61.6562 -179.9449 -178.5775 60.0638 -58.2249 -65.051 114.962 56.0119 -123.9751 179.7875 -0.1995 -179.9877 0.8492 -0.001 -179.1641 179.9877 0.0657 0.001 -179.921 0.006 -179.8338 179.1934 -0.6463 -0.006 -179.9694 179.9176 -0.0459 -60.1818 60.1603 -179.988 119.8944 -119.7634 0.0882 -179.9988 -0.011 -0.1657 179.8221 179.9988 0.011 -0.0392 179.9729 60.9609 -60.9041 -179.968 -119.0582 119.0768 0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12287 LenP2D= 37950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.13D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00356 0.00366 0.00422 0.00483 0.00619 0.00665 0.00969 0.01302 0.01432 0.01705 0.01808 0.01948 0.02134 0.02157 0.02161 0.02164 0.02192 0.02227 0.02280 0.02303 0.03697 0.03890 0.04076 0.04761 0.05401 0.05646 0.05733 0.06013 0.06459 0.07074 0.07242 0.07591 0.07937 0.09023 0.09850 0.11264 0.13215 0.13555 0.15421 0.15701 0.15833 0.15989 0.16002 0.16013 0.16039 0.16372 0.16709 0.16983 0.17769 0.18436 0.19696 0.21133 0.21982 0.22126 0.22312 0.23056 0.23456 0.24222 0.24391 0.24664 0.24956 0.25009 0.25064 0.25134 0.25265 0.25715 0.26631 0.28536 0.28809 0.29535 0.30977 0.32011 0.32586 0.33991 0.34028 0.34161 0.34340 0.34376 0.34492 0.34496 0.34601 0.35151 0.35180 0.35243 0.35302 0.36815 0.38817 0.40026 0.42498 0.42832 0.43135 0.44325 0.45679 0.46659 0.47183 0.47538 0.48930 0.50672 0.52931 0.56621 0.81040 0.81457 0.89003 0.97681 RFO step: Lambda=-1.31405636D-08. 1 2 0.00056514 0.00000021 0.00000019 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.54901 3.54786 2.76366 1.87598 2.82531 2.66861 2.38879 2.35734 2.44086 2.43950 2.78490 2.60212 1.93871 2.80631 2.97509 2.89240 2.08983 2.87276 2.09848 2.08363 2.08529 2.67999 2.67876 2.66011 2.06663 2.66140 2.07173 2.90046 2.66928 2.06568 2.66738 2.06526 2.06974 2.85517 2.08923 2.07942 2.08050 1.90276 2.01637 2.13717 2.05138 2.08221 2.16540 2.05855 2.05924 1.90631 1.92138 1.86240 1.98263 1.88634 1.90064 1.91462 1.87078 1.93367 1.94699 1.88211 1.91628 1.85106 1.90687 1.90104 1.95687 1.94633 1.90029 2.09329 2.10198 2.08775 2.10232 2.07511 2.10528 2.10705 2.09007 2.08600 2.18694 2.07222 2.02278 2.07166 2.12691 2.08461 2.06707 2.13040 2.08570 2.07830 2.07439 2.13046 1.92324 1.96801 1.87199 1.89699 1.86491 1.93604 2.13065 1.93590 2.21648 1.90709 1.94684 1.91146 1.89032 1.87928 1.92740 0.92465 3.04137 -1.15132 3.03568 -1.13498 0.93882 0.03511 -3.08879 2.01113 -2.08388 -0.02398 -1.30055 0.88762 2.94752 0.00930 -3.07774 -2.95931 0.23683 3.13348 -0.00014 -0.00952 3.14005 -0.94893 -3.01913 1.15854 -3.10116 1.11183 -0.99370 1.07091 -0.99928 -3.10480 -1.02979 -3.10974 1.03734 1.11418 -0.96577 -3.10188 -3.06593 1.13730 -0.99881 -0.62798 2.53311 1.46821 -1.65388 -2.72957 0.43152 -3.11289 0.06174 0.00936 -3.09919 3.11197 -0.04190 -0.01019 3.11913 -0.00048 -3.13768 3.10749 -0.02971 0.00208 3.13746 -3.12727 0.00811 2.40628 -1.73912 0.30629 -0.78608 1.35170 -2.88607 -3.14125 -0.00790 -0.00395 3.12940 3.14047 0.00710 0.00492 -3.12845 1.65833 -0.43120 -2.57025 -1.46449 2.72917 0.59012 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00003 0.00023 0.00000 0.00000 -0.00008 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00006 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00007 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00004 0.00002 -0.00010 0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00020 0.00021 0.00017 0.00018 0.00022 0.00023 -0.00004 -0.00002 -0.00042 -0.00043 -0.00041 0.00010 0.00009 0.00011 0.00040 0.00033 -0.00013 -0.00020 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00006 -0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00006 -0.00001 0.00008 0.00004 0.00008 0.00008 0.00004 0.00008 0.00007 0.00003 0.00007 0.00012 0.00010 0.00018 0.00016 0.00015 0.00012 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00034 -0.00039 -0.00045 -0.00028 -0.00033 -0.00039 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00013 0.00013 0.00013 0.00016 0.00016 0.00016 -0.00009 0.00012 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 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0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00001 0.00002 0.00004 0.00003 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00006 -0.00002 -0.00013 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00033 0.00037 0.00034 0.00060 0.00064 0.00066 -0.00003 0.00000 -0.00055 -0.00055 -0.00054 0.00004 0.00004 0.00004 0.00031 0.00015 -0.00028 -0.00045 0.00003 0.00002 0.00003 0.00003 0.00005 -0.00002 0.00003 0.00005 -0.00003 0.00002 0.00006 -0.00002 0.00003 -0.00013 -0.00018 -0.00013 -0.00011 -0.00016 -0.00011 -0.00013 -0.00018 -0.00013 0.00007 0.00009 0.00012 0.00015 0.00009 0.00012 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00044 -0.00047 -0.00061 -0.00029 -0.00032 -0.00045 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00041 0.00039 0.00040 0.00044 0.00042 0.00043 3.54889 3.54820 2.76365 1.87598 2.82521 2.66862 2.38877 2.35733 2.44086 2.43951 2.78489 2.60213 1.93870 2.80629 2.97509 2.89240 2.08983 2.87280 2.09848 2.08363 2.08530 2.67999 2.67876 2.66011 2.06662 2.66140 2.07173 2.90042 2.66929 2.06568 2.66737 2.06526 2.06975 2.85516 2.08922 2.07942 2.08050 1.90284 2.01638 2.13719 2.05142 2.08224 2.16537 2.05856 2.05926 1.90633 1.92138 1.86240 1.98262 1.88633 1.90064 1.91464 1.87083 1.93364 1.94698 1.88210 1.91625 1.85103 1.90692 1.90108 1.95689 1.94627 1.90027 2.09331 2.10197 2.08774 2.10231 2.07508 2.10531 2.10706 2.09007 2.08600 2.18696 2.07225 2.02273 2.07167 2.12691 2.08460 2.06707 2.13040 2.08570 2.07831 2.07439 2.13045 1.92320 1.96807 1.87205 1.89696 1.86478 1.93610 2.13063 1.93589 2.21650 1.90708 1.94684 1.91147 1.89035 1.87926 1.92739 0.92498 3.04174 -1.15097 3.03628 -1.13435 0.93949 0.03507 -3.08879 2.01058 -2.08443 -0.02453 -1.30052 0.88766 2.94756 0.00961 -3.07759 -2.95959 0.23638 3.13350 -0.00012 -0.00949 3.14008 -0.94888 -3.01915 1.15856 -3.10112 1.11179 -0.99368 1.07097 -0.99930 -3.10477 -1.02991 -3.10992 1.03721 1.11408 -0.96593 -3.10199 -3.06607 1.13712 -0.99894 -0.62791 2.53320 1.46834 -1.65373 -2.72948 0.43164 -3.11289 0.06172 0.00934 -3.09924 3.11198 -0.04193 -0.01015 3.11912 -0.00049 -3.13768 3.10751 -0.02968 0.00205 3.13744 -3.12725 0.00814 2.40584 -1.73959 0.30568 -0.78636 1.35139 -2.88652 -3.14124 -0.00788 -0.00394 3.12941 3.14047 0.00710 0.00492 -3.12845 1.65874 -0.43081 -2.56986 -1.46404 2.72959 0.59054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.002726 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157229e-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 R37 1 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 22 23 23 23 21 21 12 31 13 22 17 22 10 10 11 17 28 20 12 13 24 14 25 26 27 15 16 18 29 19 30 21 20 32 20 33 34 23 35 36 37 1.8781 1.8774 1.4625 0.9927 1.4951 1.4122 1.2641 1.2474 1.2916 1.2909 1.4737 1.377 1.0259 1.485 1.5743 1.5306 1.1059 1.5202 1.1105 1.1026 1.1035 1.4182 1.4175 1.4077 1.0936 1.4084 1.0963 1.5349 1.4125 1.0931 1.4115 1.0929 1.0953 1.5109 1.1056 1.1004 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 11 11 17 7 7 8 9 9 9 12 12 13 3 3 3 11 11 14 4 4 4 11 11 26 12 12 15 14 14 18 14 14 19 5 5 9 15 15 20 16 16 20 10 10 18 1 1 1 2 2 17 4 4 6 22 22 22 35 35 36 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 31 22 17 28 28 8 20 20 12 13 24 13 24 24 11 14 25 14 25 25 11 26 27 26 27 27 15 16 16 18 29 29 19 30 30 9 21 21 20 32 32 20 33 33 18 19 19 2 17 34 17 34 34 6 23 23 35 36 37 36 37 37 109.0203 115.5296 122.4508 117.5355 119.3018 124.0681 117.9463 117.9856 109.2233 110.0867 106.7075 113.5966 108.0795 108.8985 109.6998 107.1875 110.7912 111.5541 107.8368 109.7949 106.0578 109.2559 108.9218 112.1204 111.5163 108.8785 119.937 120.4347 119.619 120.4539 118.8948 120.6239 120.7252 119.752 119.5191 125.3026 118.7294 115.8966 118.6973 121.8628 119.4394 118.4343 122.0628 119.5019 119.0779 118.8538 122.0666 110.1937 112.7588 107.2569 108.6894 106.8514 110.9267 122.077 110.9191 126.995 109.2682 111.5456 109.5185 108.3076 107.6746 110.432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 22 22 22 13 13 17 17 17 28 28 28 11 11 28 28 7 7 8 8 9 9 9 13 13 13 24 24 24 9 9 9 12 12 12 24 24 24 3 3 11 11 25 25 12 12 16 16 12 12 15 15 14 14 29 29 14 14 30 30 5 5 5 9 9 9 15 15 32 32 16 16 33 33 4 4 4 6 6 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 12 12 12 13 13 13 22 22 11 11 11 11 11 11 17 17 17 17 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 23 23 23 23 23 11 14 25 11 26 27 6 23 12 13 24 12 13 24 5 21 5 21 18 19 18 19 3 14 25 3 14 25 3 14 25 4 26 27 4 26 27 4 26 27 15 16 15 16 15 16 18 29 18 29 19 30 19 30 20 32 20 32 20 33 20 33 1 2 34 1 2 34 10 19 10 19 10 18 10 18 35 36 37 35 36 52.9787 174.2579 -65.9655 173.9317 -65.0298 53.7906 2.0114 -176.9746 115.2291 -119.3976 -1.3742 -74.5163 50.857 168.8804 0.5329 -176.3416 -169.5561 13.5694 179.535 -0.0081 -0.5455 179.9115 -54.3697 -172.9832 66.3793 -177.6836 63.7029 -56.9346 61.3589 -57.2546 -177.8921 -59.0023 -178.1749 59.435 63.8381 -55.3345 -177.7246 -175.6651 65.1623 -57.2278 -35.9807 145.1366 84.1224 -94.7603 -156.393 24.7243 -178.3557 3.5376 0.5361 -177.5706 178.3025 -2.4006 -0.5837 178.7131 -0.0278 -179.7759 178.046 -1.7022 0.1191 179.7634 -179.1794 0.4649 137.8699 -99.6444 17.5489 -45.0388 77.4469 -165.3598 -179.9805 -0.4527 -0.2261 179.3017 179.9356 0.4069 0.282 -179.2468 95.0152 -24.7058 -147.2646 -83.909 156.37 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920892 0.000000 5.228552 6.282613 0.000000 6.387261 5.277120 4.302570 0.000000 3.097796 3.096900 4.438072 4.404965 0.000000 8.037848 6.388903 6.366265 2.310157 5.568578 0.000000 11.881201 12.122221 7.044001 7.542324 9.763649 7.885306 0.000000 11.304525 11.797778 6.862460 7.860068 9.085269 8.205551 2.195144 0.000000 3.648752 3.647088 2.800823 2.906556 2.318347 4.851236 8.655120 8.441125 0.000000 10.958733 11.326433 6.271555 7.066307 8.805885 7.507699 1.254932 1.254915 7.877512 0.000000 4.884900 4.882088 2.429109 2.445092 2.867648 4.239452 7.281534 7.040355 1.450579 6.482316 0.000000 5.708452 6.087010 1.431441 3.013939 4.249700 4.998745 6.403583 6.404230 2.447467 5.700733 1.543858 0.000000 5.876412 5.105766 3.816054 1.421811 3.443798 2.722018 7.197362 7.127594 2.435393 6.514813 1.533343 2.583240 0.000000 7.032783 7.410566 2.367105 3.686024 5.244230 5.194186 4.920905 4.921355 3.811365 4.188757 2.561807 1.511977 3.134942 0.000000 7.251905 7.847132 2.956621 4.607883 5.256324 5.800441 4.721473 4.122176 4.389835 3.713972 3.077363 2.500226 3.691578 1.384690 0.000000 8.204766 8.374311 3.395359 3.981340 6.458253 5.289152 4.121541 4.721603 4.827552 3.713819 3.643862 2.499703 3.838207 1.384543 2.415879 0.000000 2.661039 2.660485 3.839208 3.886644 1.230193 5.450983 9.720300 9.279067 1.383074 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74385 1.22400 0.97433 1.01145 1.09183 0.91019 1.80113 1.78313 1.80366 0.22723 0.22877 0.22692 0.90525 0.67594 0.93906 0.90823 0.48821 0.93882 0.74385 1.22400 0.97432 1.01148 1.09170 0.90993 1.79384 1.79501 1.79909 0.22794 0.22769 0.22727 0.81133 0.82800 0.88115 0.75330 0.74611 0.83636 1.13231 0.85945 0.94490 0.91430 1.08751 1.07898 1.29356 0.28535 0.33240 0.47573 1.13228 0.85939 0.94501 0.86798 1.26620 1.00531 1.19630 0.45968 0.13375 0.38016 1.13249 0.85918 0.97668 0.84428 1.29592 1.04678 1.05103 0.41514 0.35179 0.20177 1.13250 0.85918 0.97762 0.84391 1.00759 1.29028 1.09458 0.36319 0.41979 0.22333 1.13267 0.85888 0.98584 0.92171 1.17993 1.01705 1.12267 0.33914 0.29605 0.34458 1.13268 0.85888 0.98617 0.92168 1.32023 1.03570 0.96309 0.41553 0.30568 0.25627 1.15915 0.83111 0.82426 0.71263 0.97538 1.14999 0.99666 0.13634 0.44391 0.18080 1.15952 0.83050 0.89816 0.58147 1.02502 0.97225 0.97553 0.17403 0.18065 0.16670 1.17429 0.81397 0.73080 0.60159 0.77772 0.92656 0.91969 0.00017 0.14234 0.07281 1.17434 0.81391 0.73672 0.65394 0.90626 0.77987 0.90363 0.15725 0.03899 0.17741 1.17429 0.81414 0.74423 0.61163 0.99493 0.79403 0.84517 0.23290 -0.00503 0.08596 1.17434 0.81383 0.76329 0.35693 0.90460 0.85207 0.86014 -0.16638 -0.06427 -0.12251 1.17431 0.81395 0.75159 0.55178 0.93309 0.85315 0.86013 0.10063 0.17659 0.13767 1.17433 0.81398 0.75161 0.56799 0.92136 0.85234 0.87030 0.10186 0.19917 0.21591 1.17445 0.81417 0.79090 0.13859 0.88283 0.77127 0.86748 0.00294 0.14919 0.02837 1.17435 0.81398 0.75420 0.56978 0.92232 0.83787 0.87052 0.08751 0.17105 0.18498 1.17435 0.81399 0.75499 0.55519 0.94270 0.84151 0.84619 0.14150 0.17005 0.12767 1.17428 0.81395 0.77018 0.31316 0.80959 0.90944 0.90686 -0.05951 0.00711 -0.02291 1.17436 0.81387 0.71540 0.97110 0.86479 0.78441 0.96274 0.15447 0.11946 0.28990 1.17458 0.81402 0.81168 0.18698 0.73886 0.82879 0.90149 0.14524 0.05588 0.05422 1.17413 0.81429 0.72827 0.70487 0.93934 0.91915 0.90696 0.20381 0.19066 0.18746 0.51093 0.18789 0.52350 0.23957 0.51479 0.23119 0.51369 0.21099 0.49816 0.18773 0.51675 0.21714 0.51811 0.22902 0.49786 0.16240 0.51008 0.19721 0.51047 0.19863 0.51330 0.16545 0.50795 0.24674 0.50811 0.24980 0.50739 0.23823 -4.1225 1.9166 -6.3783 7.8327 -193.3924 -152.0054 -148.7545 -4.0801 10.9760 -8.9488 -28.6750 12.7121 15.9629 -4.0801 10.9760 -8.9488 32.8109 64.1016 -20.1800 85.7829 63.3163 -96.3748 83.3522 18.0941 -34.2313 -10.5688 -14495.3811 -3002.6143 -809.0384 -412.3924 -64.6730 -359.8101 -167.2871 59.2322 0.2323 -2550.8788 -2191.2957 -701.1364 116.4697 54.4117 -81.3070 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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079961 0.000000 5.589265 4.196347 0.000000 4.692092 5.834566 4.276368 0.000000 3.912360 3.547126 3.752356 4.892594 0.000000 6.119871 7.882669 6.397555 2.328384 6.393474 0.000000 11.679527 11.348350 7.273084 7.571587 9.497215 7.827708 0.000000 11.694315 10.967862 6.907413 8.216145 8.879952 8.778436 2.281000 0.000000 3.114064 3.351942 2.848747 2.817010 2.346452 4.763108 8.670905 8.588597 0.000000 11.037813 10.504761 6.407433 7.258826 8.564523 7.768641 1.291646 1.290930 7.958880 0.000000 4.520878 4.628691 2.483874 2.417430 2.906012 4.225899 7.233677 7.187998 1.473706 6.529864 0.000000 5.464627 4.897767 1.462465 2.990836 3.962594 5.017600 6.515936 6.515654 2.485596 5.809676 1.574347 0.000000 4.923313 5.804393 3.860686 1.495088 3.984668 2.734951 7.014382 7.341788 2.462498 6.530529 1.530594 2.598164 0.000000 6.893793 6.329775 2.400779 3.735647 4.940487 5.295033 5.025879 5.027051 3.833429 4.289822 2.558923 1.520198 3.122045 0.000000 7.682664 6.789228 2.785605 4.984098 5.041979 6.396793 4.807128 4.185809 4.580114 3.783032 3.340853 2.544420 4.090786 1.418188 0.000000 7.660330 7.435904 3.657763 3.728485 6.132455 4.888938 4.180697 4.803378 4.745409 3.778907 3.445047 2.550216 3.414593 1.417536 2.451081 0.000000 2.848352 2.779807 3.452299 4.103102 1.264095 5.816238 9.599512 9.244599 1.376984 8.770509 2.499121 3.534189 3.543206 4.789452 5.223082 5.871921 0.000000 9.020722 8.190892 4.157803 5.962882 6.277237 7.038965 3.654285 2.778916 5.907725 2.497889 4.579014 3.841572 5.051095 2.452849 1.407672 2.832334 6.552447 0.000000 9.002787 8.740121 4.793153 4.954416 7.190628 5.692662 2.773156 3.651081 6.039447 2.494154 4.658115 3.848059 4.518126 2.456189 2.838119 1.408353 7.085975 2.470755 0.000000 9.588738 9.047178 4.967028 5.926135 7.227656 6.708552 2.381495 2.381386 6.506681 1.485033 5.097020 4.324683 5.205223 2.804789 2.426173 2.422586 7.352995 1.412523 1.411515 0.000000 1.878055 1.877444 4.467687 4.992709 2.412245 6.707366 11.026866 10.709706 2.469409 10.218372 3.864556 4.722389 4.776994 6.112701 6.614832 7.155123 1.534856 7.981042 8.439115 8.777033 0.000000 5.415553 7.030781 5.670135 1.412165 6.046035 1.247450 7.951752 8.877178 4.091684 7.836870 3.728405 4.335877 2.459544 4.852725 6.100129 4.522615 5.278374 6.903736 5.548483 6.644332 6.054117 0.000000 5.658412 7.362413 6.389013 2.408448 7.053668 2.471278 8.859736 9.959728 4.897362 8.848609 4.806564 5.162009 3.788624 5.806567 7.157825 5.384167 6.104158 7.994209 6.442203 7.661985 6.598191 1.510891 0.000000 5.013654 4.914004 2.724702 3.384907 2.414829 4.854534 7.173093 6.822735 2.081315 6.336174 1.105891 2.186821 2.159212 2.761708 3.061900 3.824906 2.532716 4.241841 4.827694 4.972156 4.055145 4.579877 5.785126 0.000000 5.375731 5.014043 2.127176 2.598343 4.691449 4.767764 6.816614 7.128560 2.762905 6.282331 2.186942 1.110467 2.802411 2.165069 3.425809 2.664634 4.001603 4.596964 4.059608 4.823266 4.957147 3.880668 4.429925 3.088838 0.000000 6.025312 6.748418 4.202114 2.130338 4.733489 2.761276 6.014503 6.455628 3.434674 5.598118 2.197600 2.843256 1.102608 2.788175 3.694109 2.774768 4.475007 4.400585 3.658496 4.360905 5.799264 2.770401 4.161725 2.559009 3.117599 0.000000 4.691940 6.004033 4.670463 2.126729 3.845402 2.630124 7.758644 8.011970 2.735899 7.270054 2.190741 3.560479 1.103491 4.105010 4.898534 4.433915 3.507827 5.812857 5.425185 6.018805 4.672799 2.683476 4.074942 2.499187 3.827245 1.794660 0.000000 2.652632 3.369097 3.373250 2.496664 3.238833 4.532986 9.097845 9.226886 1.025922 8.493304 2.149937 2.897972 2.713291 4.314821 5.266672 5.022168 2.081192 6.578303 6.384294 7.031696 2.608602 3.675186 4.211172 2.995801 2.767422 3.748167 3.009125 0.000000 7.395472 6.202696 2.457575 5.402585 4.430676 6.968600 5.783728 4.857181 4.385172 4.672813 3.373265 2.729990 4.432308 2.169352 1.093612 3.435219 4.764731 2.178512 3.931148 3.425944 6.112460 6.629534 7.690635 2.890205 3.745801 4.256111 5.127626 5.185397 0.000000 7.363144 7.413483 4.014263 3.141496 6.422277 4.289337 4.838937 5.774395 4.694797 4.660755 3.560250 2.755519 3.265792 2.180298 3.443985 1.096310 5.960315 3.928542 2.169526 3.418541 7.117350 3.782119 4.453368 4.203632 2.437327 2.750075 4.311633 4.747868 4.337714 0.000000 4.793124 3.212830 0.992727 4.315983 3.345698 6.531128 8.226511 7.880824 2.409818 7.378869 2.601858 2.017579 4.036010 3.270875 3.727071 4.464334 2.849740 5.117865 5.683623 5.927555 3.630744 5.724185 6.339268 2.935559 2.432712 4.605766 4.721360 2.850505 3.302961 4.663524 0.000000 9.742694 8.742741 4.828195 6.955315 6.693503 7.990604 3.975812 2.433674 6.655377 2.693818 5.385327 4.733477 5.944294 3.454773 2.191119 3.925040 7.134087 1.093113 3.449610 2.169775 8.561975 7.911387 9.044795 4.881472 5.567143 5.317141 6.615111 7.406494 2.541982 5.021211 5.760851 0.000000 9.712487 9.629168 5.768274 5.390554 8.146537 5.812434 2.425666 3.970872 6.858637 2.689167 5.502229 4.741681 5.136530 3.458174 3.930601 2.193628 7.977639 3.450008 1.092890 2.169361 9.299462 5.743262 6.519355 5.756822 4.777355 4.216687 6.009464 7.101426 5.023637 2.528843 6.624938 4.333304 0.000000 2.438669 2.432405 5.282466 5.916101 2.555844 7.457125 11.764943 11.304418 3.379515 10.901338 4.666675 5.618243 5.554980 6.929369 7.282748 8.029834 2.180881 8.614119 9.260466 9.494889 1.095261 6.918292 7.525834 4.651107 5.961234 6.548627 5.301372 3.636608 6.683107 8.063868 4.475135 9.099752 10.151280 0.000000 5.142471 7.204596 6.874934 2.955323 7.091450 2.959559 9.890785 10.897501 5.017550 9.824774 5.214439 5.757654 4.271659 6.581202 7.898859 6.316934 6.077241 8.825988 7.432900 8.599187 6.349499 2.146511 1.105572 6.171889 5.062526 4.833405 4.341280 4.229671 8.324620 5.437246 6.676989 9.851441 7.570551 7.216944 0.000000 5.625360 6.946671 5.883352 2.487389 7.036204 3.318784 8.733855 9.811993 4.745025 8.693966 4.702217 4.758190 3.972324 5.476289 6.875467 5.080407 6.016151 7.763728 6.217903 7.459371 6.457218 2.171349 1.100384 5.763342 3.863310 4.371967 4.486718 3.992641 7.394112 4.097650 5.822151 8.831575 6.330681 7.463118 1.788132 0.000000 6.720627 8.457342 7.273348 3.286027 8.049354 2.695375 8.887188 10.200727 5.930124 9.032323 5.698589 5.981548 4.553786 6.428358 7.777006 5.790490 7.149666 8.470703 6.678457 7.967984 7.686974 2.146256 1.100951 6.635658 5.242528 4.717894 4.820830 5.289614 8.412631 4.807205 7.306958 9.532541 6.575850 8.600722 1.781427 1.807976 0.000000 0.3218718 0.1010282 0.0829829 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12319 LenP2D= 37867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.87D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1982.61736007270 -1981.79647633227 0.820883740427 -1975.90362976380 5.892846568471 -1975.90368478140 -0.000055017599 -1965.26865780295 10.635026978451 -1971.57434149974 -6.305683696787 -1977.50252461886 -5.928183119124 -1981.87078407103 -4.368259452173 -1982.80998944189 -0.939205370857 -1982.76116795165 0.048821490243 -1983.04144015383 -0.280272202184 -1983.16180239479 -0.120362240958 -1983.15135564102 0.010446753769 -1983.14851659987 0.002839041147 -1983.17791348372 -0.029396883846 -1983.17860573446 -0.000692250736 -1983.17861658489 -0.000010850435 -1983.17862244413 -0.000005859239 -1983.17862489903 -0.000002454904 -1983.17862548400 -0.000000584962 -1983.17862568120 -0.000000197207 -1983.17862573319 -0.000000051992 -1983.17862575660 -0.000000023409 -1983.17862576329 -0.000000006688 -1983.17862576450 -0.000000001213 -1983.17862576474 -0.000000000232 -1983.17862576488 -0.000000000139 -1983.17862576 27 1.977657818280e+03 -9.067823385650e+03 2.909693880322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367638. IVT= 247688 IEndB= 247688 NGot= 4160749568 MDV= 3450780231 LenX= 3450780231 LenY= 3450704714 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62193248e+00 7.54038782e-01 -2.50942230e+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 37 17 17 8 8 8 8 8 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 -0.012083924 -0.038486939 -0.003355168 -0.027475422 0.026426760 0.013734217 0.012624130 -0.026180799 -0.003082546 -0.004611855 -0.007424604 -0.027994909 0.010747032 -0.008230922 0.037106208 0.008952132 -0.000857769 0.039530297 0.025860672 0.033716324 -0.028731857 0.008762984 -0.032363441 0.038400795 -0.006613245 -0.008372249 -0.007793168 0.005682389 0.000179849 0.001761655 0.003915979 0.015427667 0.003304330 0.000533714 0.008133050 0.000051914 0.009379205 -0.023024261 0.027170855 -0.035649905 0.003817381 -0.008724585 0.008913800 -0.008324992 0.011954394 0.010847632 0.007559292 -0.003452380 0.006651996 0.009584477 -0.027919279 -0.004112273 -0.014832922 0.013944143 0.005115127 0.014366660 -0.014332844 -0.025814838 -0.000269899 -0.007882839 0.016304867 0.007862260 -0.014106313 -0.006979708 0.024586348 -0.029160300 0.000050225 0.006872244 0.000550293 0.002168203 -0.001832963 0.005330845 0.000594933 0.014677849 -0.001461268 0.005488600 0.000078701 0.004463066 -0.002020765 -0.002063042 0.005536748 -0.003565385 0.006203382 -0.004162615 -0.004380664 -0.003315173 0.000854002 -0.003065512 0.002375865 -0.004086873 -0.016556296 -0.007872939 -0.004548405 0.007244350 -0.000165221 0.002575248 0.007655097 0.000497691 0.001741292 -0.001658393 0.000912782 -0.004332460 -0.004427368 -0.001564311 -0.006748338 0.001133366 -0.001481482 -0.008039705 0.000389122 0.003385345 0.001905550 0.039530297 0.014357854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1983.22332445819 -1983.22334242674 -0.000017968554 -1983.22334220440 0.000000222342 -1983.22334258067 -0.000000376273 -1983.22334262330 -0.000000042627 -1983.22334263620 -0.000000012906 -1983.22334265001 -0.000000013811 -1983.22334265014 -0.000000000123 -1983.22334265017 -0.000000000032 -1983.22334265014 0.000000000030 -1983.22334265 10 1.975922950692e+03 -9.050949469247e+03 2.902523088639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367638. IVT= 247688 IEndB= 247688 NGot= 4160749568 MDV= 3450780231 LenX= 3450780231 LenY= 3450704714 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742994 -100.740725 -18.838145 -18.804289 -18.804098 -18.789249 -18.786483 -18.786114 -14.214894 -14.074103 -10.059348 -10.055954 -10.052587 -9.992410 -9.989062 -9.987098 -9.983057 -9.954421 -9.947144 -9.945053 -9.944157 -9.937841 -9.933577 -9.221590 -9.219154 -7.047575 -7.045444 -7.033631 -7.033441 -7.031226 -7.030727 -1.113386 -1.036448 -1.000804 -0.962788 -0.958794 -0.958086 -0.895672 -0.846182 -0.826814 -0.780587 -0.769583 -0.745933 -0.715050 -0.712918 -0.678897 -0.666445 -0.630095 -0.595679 -0.590514 -0.584734 -0.544983 -0.538345 -0.514689 -0.501714 -0.488888 -0.477188 -0.472324 -0.470158 -0.462548 -0.455258 -0.450878 -0.447631 -0.441852 -0.435092 -0.425998 -0.421727 -0.413515 -0.410027 -0.408183 -0.395886 -0.389301 -0.377558 -0.370974 -0.360658 -0.357587 -0.352541 -0.340600 -0.337784 -0.322326 -0.311942 -0.308733 -0.302763 -0.295642 -0.290750 -0.274768 -0.273700 -0.265023 -0.262324 -0.260382 -0.256690 -0.252760 -0.242799 -0.242091 -0.143002 -0.109737 -0.092523 -0.074599 -0.073512 -0.058923 -0.009256 0.010410 0.025932 0.045921 0.054408 0.061403 0.062845 0.077301 0.082171 0.086299 0.095485 0.103049 0.109709 0.110864 0.122583 0.125711 0.128564 0.133897 0.139920 0.145676 0.147310 0.150233 0.160052 0.163461 0.169924 0.171124 0.175896 0.187077 0.199156 0.207296 0.224491 0.230593 0.236739 0.241239 0.242854 0.257925 0.264482 0.265842 0.273620 0.283310 0.294673 0.298471 0.302816 0.307129 0.314716 0.316682 0.322860 0.327329 0.334744 0.336125 0.346096 0.354210 0.362470 0.374871 0.380427 0.386521 0.392521 0.400576 0.402869 0.413439 0.422278 0.424612 0.442608 0.454071 0.461082 0.470965 0.479900 0.495669 0.509286 0.515228 0.533416 0.536200 0.542639 0.552177 0.556204 0.562121 0.569657 0.576011 0.592714 0.598813 0.614285 0.621606 0.633943 0.644563 0.650416 0.663071 0.669900 0.676663 0.679361 0.687878 0.699254 0.707421 0.713567 0.720926 0.734743 0.744022 0.755544 0.771452 0.792497 0.793661 0.818288 0.821994 0.827468 0.850310 0.855046 0.867083 0.883473 0.887936 0.899942 0.907595 0.927194 0.929438 0.949738 0.977455 1.001985 1.005737 1.017924 1.032326 1.041133 1.049132 1.055904 1.068319 1.080988 1.101595 1.122056 1.142129 1.160231 1.182211 1.206142 1.221489 1.278607 1.295050 1.320849 1.357643 1.384905 1.431628 1.502669 1.540637 1.608958 1.624907 1.677707 1.739101 1.743178 5.835548 5.859059 5.862917 5.869296 5.874098 5.887515 8.601737 8.652956 22.276790 22.338975 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0.57052 0.90920 0.89528 0.81555 0.07128 0.17358 0.23349 1.17452 0.81421 0.79263 0.19831 0.87364 0.79832 0.82199 -0.01891 0.12316 0.07315 1.17439 0.81402 0.75485 0.57228 0.91571 0.89528 0.80175 0.08856 0.13853 0.20049 1.17438 0.81403 0.75448 0.56862 0.93063 0.89545 0.78844 0.13215 0.13836 0.16824 1.17441 0.81399 0.76876 0.37243 0.77651 0.93260 0.86106 -0.06184 -0.12056 0.10406 1.17471 0.81369 0.72886 0.99085 0.92085 0.73884 0.81680 0.18526 0.13406 0.20411 1.17470 0.81403 0.81522 0.21806 0.73430 0.78967 0.89525 0.14452 0.05937 0.03896 1.17416 0.81435 0.72724 0.71798 0.93383 0.93738 0.87793 0.21441 0.20394 0.15528 0.50466 0.19250 0.51440 0.24572 0.51037 0.22532 0.50945 0.22168 0.48125 0.17858 0.50879 0.20335 0.51382 0.23423 0.48145 0.16646 0.50615 0.20620 0.50639 0.20528 0.50124 0.13436 0.50096 0.24276 0.50532 0.24833 0.50311 0.24011 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 37 Cl Cl O O O O O 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 0.017491 0.033335 -0.444855 -0.300579 -0.213224 -0.225268 -0.206967 -0.204177 -0.360322 0.028041 -0.170149 -0.234258 -0.318380 0.487850 -0.347294 -0.407304 0.348979 -0.355847 -0.364782 0.378574 -0.708044 0.315926 -0.756510 0.302840 0.239874 0.264315 0.268871 0.340165 0.287859 0.251956 0.352093 0.287648 0.288331 0.364402 0.256280 0.246349 0.256779 0.00000 -2.32986668e+00 1.04449303e+00 -1.35609808e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9219 2.6548 -3.4469 7.3483 -183.0628 -153.2825 -148.9019 -2.0670 -3.4416 -10.2234 -21.3138 8.4665 12.8472 -2.0670 -3.4416 -10.2234 -89.6242 29.8911 56.8440 57.8247 42.5808 -14.6962 69.6138 33.0487 -28.4512 10.4152 -13257.7412 -3375.1736 -860.3616 223.8326 -955.2164 -59.3309 -91.5899 -457.7569 146.7959 -2424.2835 -2090.0046 -679.3119 72.2484 -98.1847 1.0145 0 -1983.2233427 2.834E-9 1.381E-5 -15.8462533,6.2946696,9.5515837,-1.5367473,-2.5587156,-7.6008495 C01 [X(C13H14Cl2N2O6)] -2.3298667 1.044493 -1.3560981 @ 0.000009743 -0.000032525 0.000012260 -0.000002336 -0.000027645 -0.000025582 -0.000015813 0.000008314 0.000006257 -0.000005397 -0.000013408 0.000010324 -0.000005914 0.000022749 -0.000021642 -0.000000711 0.000001824 0.000005593 0.000006906 0.000002568 -0.000007512 0.000007914 -0.000004666 -0.000001634 0.000019273 0.000021968 -0.000000508 -0.000009805 -0.000004124 -0.000009910 -0.000024843 0.000003278 0.000005047 0.000006156 -0.000012534 -0.000003742 0.000011880 0.000011601 -0.000014272 -0.000001816 -0.000005208 0.000001919 0.000005542 -0.000001971 -0.000003898 0.000006294 0.000004178 0.000003086 0.000024869 -0.000043206 0.000042934 -0.000003950 0.000001050 -0.000002515 -0.000001543 0.000000068 -0.000007139 0.000001555 -0.000001158 -0.000004195 -0.000028510 0.000085381 0.000028734 0.000013053 0.000002223 -0.000009039 -0.000006413 0.000000121 -0.000000813 0.000001780 0.000001180 -0.000000508 -0.000002601 -0.000003021 0.000000739 -0.000000683 0.000002606 0.000003043 -0.000000246 -0.000001276 0.000001943 -0.000001802 -0.000008881 0.000002255 -0.000001886 0.000002984 0.000000757 0.000000310 -0.000001534 -0.000005345 -0.000000888 -0.000001972 -0.000002234 0.000000267 0.000000179 -0.000004363 -0.000000783 -0.000002176 -0.000004816 -0.000001273 -0.000004238 0.000004160 0.000001835 0.000001336 0.000001716 -0.000001686 -0.000002336 0.000001232 0.000001521 -0.000001733 -0.000002333 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000083940 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H14Cl2N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.0548999999998 0 1 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4655.inp" -scrdir="/scratch/" chk=000083940-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 000083940 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 35 35 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 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 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 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| 0.000170 0.000040 0.056420 0.020114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.760768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2189.2800909396 274 632 274 94 94 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 37 37 37 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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079961 0.000000 5.589266 4.196348 0.000000 4.692092 5.834565 4.276369 0.000000 3.912360 3.547126 3.752356 4.892594 0.000000 6.119872 7.882669 6.397555 2.328384 6.393474 0.000000 11.679528 11.348350 7.273084 7.571587 9.497215 7.827707 0.000000 11.694315 10.967862 6.907413 8.216145 8.879952 8.778435 2.280999 0.000000 3.114064 3.351943 2.848748 2.817009 2.346452 4.763108 8.670905 8.588597 0.000000 11.037814 10.504761 6.407433 7.258826 8.564523 7.768640 1.291646 1.290930 7.958880 0.000000 4.520878 4.628690 2.483874 2.417430 2.906012 4.225899 7.233678 7.187998 1.473706 6.529864 0.000000 5.464627 4.897767 1.462466 2.990836 3.962594 5.017600 6.515937 6.515655 2.485596 5.809676 1.574347 0.000000 4.923313 5.804393 3.860687 1.495088 3.984668 2.734951 7.014383 7.341788 2.462498 6.530530 1.530595 2.598164 0.000000 6.893793 6.329775 2.400779 3.735647 4.940487 5.295032 5.025880 5.027050 3.833429 4.289822 2.558923 1.520198 3.122046 0.000000 7.682664 6.789228 2.785605 4.984098 5.041980 6.396793 4.807127 4.185808 4.580114 3.783032 3.340854 2.544421 4.090786 1.418187 0.000000 7.660330 7.435904 3.657764 3.728485 6.132455 4.888938 4.180696 4.803377 4.745409 3.778906 3.445047 2.550216 3.414594 1.417537 2.451081 0.000000 2.848353 2.779807 3.452299 4.103102 1.264095 5.816238 9.599512 9.244598 1.376985 8.770510 2.499121 3.534189 3.543206 4.789452 5.223083 5.871922 0.000000 9.020722 8.190892 4.157803 5.962882 6.277237 7.038964 3.654285 2.778916 5.907725 2.497889 4.579014 3.841572 5.051095 2.452848 1.407671 2.832333 6.552446 0.000000 9.002787 8.740122 4.793154 4.954416 7.190628 5.692661 2.773156 3.651080 6.039447 2.494154 4.658115 3.848060 4.518126 2.456189 2.838119 1.408352 7.085975 2.470754 0.000000 9.588739 9.047178 4.967028 5.926135 7.227657 6.708552 2.381495 2.381385 6.506681 1.485033 5.097021 4.324683 5.205224 2.804789 2.426173 2.422585 7.352996 1.412523 1.411515 0.000000 1.878056 1.877444 4.467687 4.992709 2.412245 6.707367 11.026865 10.709705 2.469409 10.218372 3.864555 4.722389 4.776994 6.112701 6.614832 7.155123 1.534856 7.981041 8.439115 8.777033 0.000000 5.415553 7.030781 5.670136 1.412166 6.046036 1.247450 7.951752 8.877178 4.091685 7.836871 3.728405 4.335877 2.459544 4.852726 6.100129 4.522615 5.278375 6.903736 5.548483 6.644332 6.054118 0.000000 5.658412 7.362413 6.389014 2.408448 7.053668 2.471278 8.859736 9.959728 4.897362 8.848610 4.806564 5.162008 3.788624 5.806567 7.157825 5.384168 6.104158 7.994208 6.442204 7.661985 6.598192 1.510891 0.000000 5.013655 4.914004 2.724702 3.384906 2.414830 4.854534 7.173093 6.822735 2.081315 6.336174 1.105891 2.186821 2.159212 2.761708 3.061900 3.824906 2.532716 4.241840 4.827694 4.972155 4.055144 4.579877 5.785127 0.000000 5.375731 5.014043 2.127176 2.598343 4.691449 4.767764 6.816615 7.128560 2.762904 6.282331 2.186941 1.110466 2.802411 2.165069 3.425808 2.664635 4.001602 4.596964 4.059608 4.823266 4.957146 3.880668 4.429925 3.088837 0.000000 6.025313 6.748418 4.202114 2.130338 4.733489 2.761275 6.014503 6.455628 3.434673 5.598119 2.197600 2.843257 1.102608 2.788176 3.694109 2.774769 4.475007 4.400585 3.658497 4.360906 5.799264 2.770401 4.161724 2.559009 3.117599 0.000000 4.691941 6.004033 4.670463 2.126728 3.845402 2.630123 7.758644 8.011970 2.735899 7.270054 2.190741 3.560479 1.103490 4.105009 4.898534 4.433915 3.507827 5.812856 5.425185 6.018805 4.672800 2.683476 4.074942 2.499188 3.827244 1.794659 0.000000 2.652633 3.369097 3.373250 2.496664 3.238833 4.532987 9.097845 9.226885 1.025921 8.493304 2.149936 2.897971 2.713291 4.314821 5.266672 5.022168 2.081192 6.578302 6.384294 7.031696 2.608602 3.675186 4.211172 2.995801 2.767421 3.748167 3.009125 0.000000 7.395472 6.202696 2.457575 5.402585 4.430676 6.968599 5.783728 4.857181 4.385172 4.672813 3.373265 2.729990 4.432308 2.169352 1.093612 3.435219 4.764731 2.178512 3.931148 3.425944 6.112459 6.629534 7.690635 2.890204 3.745801 4.256111 5.127626 5.185397 0.000000 7.363144 7.413483 4.014263 3.141496 6.422276 4.289337 4.838937 5.774395 4.694797 4.660755 3.560250 2.755518 3.265793 2.180298 3.443985 1.096311 5.960315 3.928541 2.169527 3.418542 7.117350 3.782119 4.453367 4.203632 2.437328 2.750075 4.311632 4.747868 4.337714 0.000000 4.793125 3.212830 0.992727 4.315982 3.345698 6.531127 8.226511 7.880823 2.409818 7.378868 2.601858 2.017578 4.036010 3.270874 3.727071 4.464334 2.849741 5.117864 5.683623 5.927555 3.630743 5.724185 6.339268 2.935559 2.432711 4.605766 4.721360 2.850505 3.302961 4.663523 0.000000 9.742694 8.742741 4.828195 6.955315 6.693503 7.990604 3.975812 2.433674 6.655377 2.693818 5.385327 4.733478 5.944295 3.454773 2.191119 3.925040 7.134087 1.093114 3.449610 2.169775 8.561975 7.911388 9.044795 4.881472 5.567143 5.317142 6.615111 7.406494 2.541982 5.021211 5.760851 0.000000 9.712487 9.629168 5.768273 5.390554 8.146537 5.812434 2.425667 3.970872 6.858637 2.689167 5.502229 4.741681 5.136530 3.458174 3.930600 2.193627 7.977639 3.450007 1.092889 2.169361 9.299461 5.743261 6.519355 5.756821 4.777355 4.216687 6.009464 7.101426 5.023636 2.528843 6.624937 4.333305 0.000000 2.438669 2.432405 5.282466 5.916100 2.555844 7.457125 11.764943 11.304418 3.379515 10.901338 4.666675 5.618243 5.554979 6.929368 7.282748 8.029834 2.180880 8.614118 9.260466 9.494889 1.095261 6.918292 7.525834 4.651106 5.961233 6.548626 5.301372 3.636608 6.683106 8.063867 4.475135 9.099752 10.151279 0.000000 5.142471 7.204596 6.874935 2.955324 7.091451 2.959559 9.890785 10.897501 5.017550 9.824774 5.214439 5.757653 4.271659 6.581202 7.898859 6.316934 6.077242 8.825987 7.432900 8.599187 6.349500 2.146511 1.105572 6.171890 5.062527 4.833405 4.341280 4.229671 8.324620 5.437246 6.676989 9.851442 7.570551 7.216944 0.000000 5.625360 6.946672 5.883353 2.487390 7.036205 3.318784 8.733856 9.811993 4.745026 8.693967 4.702217 4.758190 3.972324 5.476290 6.875467 5.080408 6.016152 7.763727 6.217904 7.459371 6.457218 2.171350 1.100384 5.763343 3.863311 4.371967 4.486718 3.992642 7.394112 4.097650 5.822151 8.831576 6.330681 7.463118 1.788132 0.000000 6.720627 8.457342 7.273348 3.286027 8.049354 2.695375 8.887188 10.200727 5.930123 9.032323 5.698588 5.981548 4.553786 6.428358 7.777005 5.790490 7.149666 8.470703 6.678457 7.967983 7.686974 2.146256 1.100951 6.635658 5.242528 4.717894 4.820830 5.289614 8.412630 4.807204 7.306958 9.532541 6.575850 8.600721 1.781427 1.807975 0.000000 C13H14Cl2N2O6 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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,13,22,14,20,11,12,21,17,1,2,9,10,6,3,5,7,8,4/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,18.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s4s11;s12;s14;s14;s5s9;s15;s16;s10s18s19;s1s2s17;s4s6;s22;s11;s12;s13;s13;s9;s15;s16;s3;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3218718 0.1010282 0.0829829 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= 15225 NPrTT= 76768 LenC2= 12319 LenP2D= 37867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.87D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 247 247 247 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1982.65150170478 -1981.29104010839 1.360461596385 -1982.29907624287 -1.008036134473 -1983.03578342733 -0.736707184464 -1983.17617098947 -0.140387562141 -1983.19620476417 -0.020033774702 -1983.21926806923 -0.023063305061 -1983.21912659059 0.000141478642 -1983.21009086950 0.009035721094 -1983.22228450106 -0.012193631565 -1983.22331046750 -0.001025966441 -1983.22331587952 -0.000005412019 -1983.22343487277 -0.000118993246 -1983.22343396653 0.000000906237 -1983.22343523952 -0.000001272984 -1983.22343528049 -0.000000040975 -1983.22343537242 -0.000000091932 -1983.22343541586 -0.000000043432 -1983.22343541759 -0.000000001735 -1983.22343541768 -0.000000000092 -1983.22343541783 -0.000000000146 -1983.22343541779 0.000000000035 -1983.22343542 22 1.975922643519e+03 -9.050948569187e+03 2.902522399310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368086. IVT= 248136 IEndB= 248136 NGot= 4160749568 MDV= 3450779783 LenX= 3450779783 LenY= 3450704266 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131141. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.98D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 6.45D+02 7.90D+00. 111 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.63D+00 1.75D-01. 111 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.05D-03 5.10D-03. 99 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 4.31D-07 1.06D-04. 17 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.47D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 6.92D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.275 -1.427 205.105 15.804 -17.062 134.868 421.818 4.241 447.470 47.662 -71.970 278.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2813.800S 2017-06-15T00:18:51.000+02:00 -100.74300 -100.74073 -18.83815 -18.80429 -18.80410 -18.78926 -18.78648 -18.78611 -14.21490 -14.07410 -10.05936 -10.05595 -10.05259 -9.99241 -9.98906 -9.98710 -9.98306 -9.95443 -9.94715 -9.94506 -9.94416 -9.93785 -9.93358 -9.22160 -9.21916 -7.04758 -7.04545 -7.03364 -7.03345 -7.03123 -7.03073 -1.11339 -1.03645 -1.00080 -0.96279 -0.95880 -0.95809 -0.89567 -0.84619 -0.82682 -0.78059 -0.76958 -0.74594 -0.71505 -0.71292 -0.67890 -0.66645 -0.63010 -0.59568 -0.59052 -0.58474 -0.54499 -0.53835 -0.51469 -0.50172 -0.48889 -0.47719 -0.47233 -0.47016 -0.46255 -0.45526 -0.45088 -0.44764 -0.44186 -0.43510 -0.42600 -0.42173 -0.41352 -0.41003 -0.40819 -0.39589 -0.38930 -0.37756 -0.37098 -0.36066 -0.35760 -0.35255 -0.34061 -0.33779 -0.32234 -0.31195 -0.30874 -0.30277 -0.29566 -0.29075 -0.27477 -0.27370 -0.26503 -0.26233 -0.26038 -0.25670 -0.25276 -0.24280 -0.24209 -0.14300 -0.10974 -0.09253 -0.07461 -0.07352 -0.05893 -0.00926 0.01040 0.02593 0.04591 0.05440 0.06140 0.06283 0.07729 0.08217 0.08629 0.09548 0.10305 0.10970 0.11086 0.12258 0.12571 0.12855 0.13389 0.13990 0.14566 0.14730 0.15022 0.16004 0.16345 0.16991 0.17110 0.17588 0.18707 0.19915 0.20729 0.22450 0.23058 0.23674 0.24121 0.24285 0.25789 0.26448 0.26581 0.27359 0.28328 0.29466 0.29846 0.30280 0.30712 0.31472 0.31665 0.32282 0.32731 0.33473 0.33610 0.34607 0.35418 0.36244 0.37482 0.38041 0.38650 0.39251 0.40054 0.40285 0.41340 0.42230 0.42458 0.44259 0.45402 0.46105 0.47096 0.47989 0.49563 0.50928 0.51522 0.53342 0.53620 0.54263 0.55218 0.55618 0.56211 0.56965 0.57600 0.59269 0.59880 0.61427 0.62161 0.63394 0.64458 0.65041 0.66305 0.66989 0.67666 0.67936 0.68786 0.69924 0.70741 0.71356 0.72094 0.73475 0.74402 0.75553 0.77146 0.79249 0.79367 0.81828 0.82200 0.82746 0.85030 0.85503 0.86707 0.88347 0.88795 0.89993 0.90761 0.92719 0.92944 0.94973 0.97747 1.00200 1.00573 1.01791 1.03233 1.04113 1.04912 1.05589 1.06830 1.08099 1.10159 1.12206 1.14212 1.16023 1.18221 1.20613 1.22147 1.27858 1.29505 1.32082 1.35761 1.38485 1.43160 1.50265 1.54064 1.60893 1.62490 1.67768 1.73912 1.74316 5.83552 5.85906 5.86287 5.86928 5.87412 5.88748 8.60174 8.65296 22.27678 22.33897 22.34834 22.47127 22.50802 22.51065 22.54417 22.57408 22.58364 22.61105 22.63103 22.69674 22.74910 31.33888 31.44469 41.44478 41.46791 41.48946 41.49638 41.51829 41.55008 217.47835 217.52497 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 37 Cl Cl O O O O O 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 0.017509 0.033298 -0.444776 -0.300538 -0.213216 -0.225216 -0.206967 -0.204174 -0.360307 0.028090 -0.170382 -0.234427 -0.318234 0.487849 -0.347360 -0.407321 0.349017 -0.355721 -0.364818 0.378468 -0.708004 0.315745 -0.756581 0.302963 0.239910 0.264327 0.268833 0.340169 0.287914 0.251971 0.352100 0.287647 0.288355 0.364390 0.256300 0.246391 0.256796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O O O O O N N C C C C C C C C C C C C C 0.017509 0.033298 -0.092676 -0.300538 -0.213216 -0.225216 -0.206967 -0.204174 -0.020138 0.028090 0.132581 0.005483 0.214926 0.487849 -0.059447 -0.155350 0.349017 -0.068074 -0.076462 0.378468 -0.343615 0.315745 0.002906 0.00000 -2.45940097e+00 1.12228972e+00 -1.02489311e+00 2.65275306e+02 -1.42714465e+00 2.05105342e+02 1.58037704e+01 -1.70621286e+01 1.34867885e+02 0.0015 0.0021 0.0023 2.4409 3.5781 8.0429 18.0532 20.9940 22.4334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9405 20.9499 22.4223 30.0793 33.9506 38.4861 51.7714 63.9416 70.5672 72.4093 86.7810 122.1529 131.9630 157.2491 163.8416 181.8175 215.2287 221.9032 240.9520 257.9847 278.7296 304.3707 345.7619 374.0553 391.9420 403.1400 410.5880 419.9393 441.7367 481.6703 513.9056 523.1100 564.1595 577.1130 589.1646 615.5479 625.8045 636.1059 659.2232 675.1343 677.8187 704.4087 742.0852 749.0159 771.6222 816.2165 831.2797 857.5604 867.1791 882.8627 912.2373 971.9774 987.5338 993.9823 1002.3300 1006.7589 1009.3059 1013.3567 1044.6465 1084.8425 1091.7461 1111.8067 1121.2082 1160.5971 1178.8455 1182.8728 1189.4890 1197.5379 1214.2281 1220.5935 1224.9604 1234.9561 1266.4045 1298.6844 1312.8047 1333.1614 1357.6777 1362.9215 1380.6833 1387.7035 1404.1739 1425.3404 1454.3853 1458.0858 1469.5898 1480.7891 1487.9056 1598.8068 1610.5822 1624.3817 1663.2128 2970.5597 3007.5098 3031.1216 3046.2089 3099.8199 3100.9687 3134.9006 3139.9458 3167.4441 3167.5712 3184.0489 3187.4019 3499.3757 3532.3713 7.4472 16.4629 12.0490 10.9943 6.1415 5.7730 9.0941 8.9271 1.2584 2.9746 6.3836 7.9990 6.6532 8.3092 10.4820 6.6860 5.9048 9.6611 9.0578 6.1876 5.4620 5.4858 3.7730 7.7649 3.6804 2.2701 2.9145 1.4416 5.2249 6.4101 4.5810 4.1773 3.5343 5.1046 6.9073 2.9423 7.0359 5.1160 5.6924 4.5542 1.8420 3.5687 4.6216 6.5968 6.9297 4.2751 4.6503 1.3648 1.7648 2.0552 5.6747 3.6335 1.5870 1.7391 1.5734 2.7019 3.3816 4.5128 1.6460 2.2819 3.3380 1.3594 2.8038 1.5680 1.3890 2.9385 1.0823 1.3634 1.3770 4.2737 1.2807 1.7517 1.4143 1.2890 1.6285 1.2196 1.4915 3.3097 2.5341 1.2333 5.7899 2.8766 1.0535 1.0566 1.0781 2.4629 1.9239 7.7755 6.3280 9.0136 10.3444 1.0842 1.0385 1.0601 1.0827 1.1077 1.0941 1.0907 1.1025 1.0893 1.0899 1.0945 1.0966 1.0771 1.0656 0.0014 0.0043 0.0036 0.0059 0.0042 0.0050 0.0144 0.0215 0.0037 0.0092 0.0283 0.0703 0.0683 0.1211 0.1658 0.1302 0.1612 0.2803 0.3098 0.2426 0.2500 0.2994 0.2658 0.6401 0.3331 0.2174 0.2895 0.1498 0.6007 0.8762 0.7128 0.6735 0.6628 1.0017 1.4127 0.6568 1.6235 1.2197 1.4575 1.2231 0.4986 1.0433 1.4995 2.1805 2.4309 1.6781 1.8933 0.5913 0.7819 0.9438 2.7824 2.0225 0.9118 1.0124 0.9313 1.6135 2.0296 2.7303 1.0583 1.5823 2.3441 0.9900 2.0767 1.2444 1.1373 2.4224 0.9022 1.1520 1.1961 3.7514 1.1323 1.5741 1.3364 1.2809 1.6536 1.2771 1.6198 3.6223 2.8462 1.3993 6.7261 3.4432 1.3129 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