Gaussian 09 GINC-KIMIK2023 CBGUSER 000239557 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.5789999999999 0 1 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30651.inp" -scrdir="/scratch/" chk=000239557.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239557 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 10 6 7 7 8 13 16 15 17 8 10 18 9 19 20 21 11 12 22 23 13 24 14 25 15 15 26 27 28 29 30 31 32 1.7847 1.4485 1.4446 1.4382 1.4506 1.3761 1.4493 1.3737 1.4494 1.5439 1.527 1.1109 1.5101 1.1075 1.1023 1.1016 1.4111 1.3888 1.1068 1.1093 1.386 1.09 1.4079 1.0909 1.437 1.3889 1.0859 1.0982 1.0936 1.0935 1.0985 1.0933 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 15 2 2 2 8 8 10 2 2 2 3 3 9 3 3 3 6 6 20 7 7 11 1 1 1 6 6 22 9 9 13 9 9 14 4 4 11 12 12 15 5 5 13 4 4 4 27 27 28 5 5 5 30 30 31 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 16 17 8 10 18 10 18 18 3 9 19 9 19 19 6 20 21 20 21 21 11 12 12 6 22 23 22 23 23 13 24 24 14 25 25 11 15 15 15 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 108.6688 108.6164 116.9233 117.1518 104.4993 107.7921 104.1973 113.6117 113.6859 112.1094 104.689 111.4018 106.5385 112.2338 106.7547 114.5621 105.0074 107.7443 104.5947 114.0472 114.031 110.6028 119.0842 120.0481 120.8466 108.1403 108.795 108.8508 111.3332 112.086 107.5669 119.2293 118.7761 121.9937 120.4381 120.081 119.4803 126.8292 113.1511 120.0194 119.4325 119.2904 121.2766 113.0955 126.8707 120.0337 101.4094 110.4865 110.464 111.0105 111.0209 111.9814 101.3866 110.4548 110.4767 110.9729 110.9642 112.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 8 8 8 7 7 7 16 16 13 13 13 17 17 15 15 15 2 2 2 10 10 10 18 18 18 2 2 2 8 8 8 18 18 18 2 2 3 3 19 19 7 7 12 12 7 7 11 11 9 9 24 24 9 9 25 25 4 4 11 11 12 12 26 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 7 7 7 7 7 7 8 8 8 13 13 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 10 18 3 9 19 2 9 19 6 20 21 11 15 27 28 29 13 14 30 31 32 3 20 21 3 20 21 3 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 11 12 13 24 13 24 14 25 14 25 4 15 4 15 15 26 15 26 5 14 5 14 5 13 5 13 -18.4742 102.6894 -138.0408 29.0783 -92.4475 141.953 -28.2892 92.6878 -141.0101 16.825 -105.0952 137.1878 1.2517 -178.9535 179.4665 61.7006 -62.7652 179.3158 -0.8441 -179.5893 62.7135 -61.8928 1.0295 118.7491 -112.8723 -116.1963 1.5233 129.9019 113.9888 -128.2916 0.087 179.1528 59.6853 -60.8558 -65.5541 174.9785 54.4374 65.0486 -54.4189 -174.9599 142.9667 -38.6923 25.9377 -155.7213 -96.0165 82.3245 178.1079 -2.2343 -0.2194 179.4384 -178.2255 2.0668 0.0858 -179.6219 179.9203 0.1382 0.2739 -179.5082 0.1301 179.9053 179.8395 -0.3853 0.117 -179.7353 179.9273 0.075 179.961 -0.2088 0.1904 -179.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8358 LenP2D= 27167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.38D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00415 0.00623 0.01030 0.01039 0.01283 0.01545 0.01850 0.01974 0.01998 0.02005 0.02040 0.02084 0.02098 0.02115 0.02158 0.02182 0.04006 0.04575 0.04746 0.04877 0.05803 0.05890 0.06202 0.07928 0.08650 0.09606 0.09909 0.09949 0.10606 0.10614 0.10872 0.11231 0.14665 0.15615 0.15875 0.15989 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16083 0.16473 0.16724 0.19439 0.20250 0.21673 0.22500 0.23102 0.23600 0.24613 0.24929 0.25000 0.25044 0.25884 0.26288 0.27077 0.29659 0.31644 0.32506 0.32716 0.32843 0.32926 0.33468 0.33498 0.33853 0.33891 0.34385 0.34407 0.34420 0.34440 0.34737 0.34841 0.35241 0.35301 0.35660 0.37607 0.37872 0.38332 0.38558 0.40689 0.41298 0.44292 0.46318 0.46417 0.47435 0.49222 0.50064 RFO step: Lambda=-6.69930498D-07. 1 2 3 0.00101982 0.00000105 0.00000000 0.00001905 0.00001902 0.00001902 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.58680 2.82383 2.80004 2.76703 2.79890 2.64120 2.76872 2.64008 2.76816 2.94483 2.88861 2.08519 2.88564 2.08492 2.09278 2.07588 2.68273 2.66080 2.07627 2.07804 2.66386 2.06729 2.67546 2.06828 2.71187 2.66758 2.06720 2.07797 2.09274 2.09292 2.07795 2.09312 2.09308 1.86058 1.81887 2.04436 2.04582 1.82823 1.88529 1.86235 1.99309 1.95680 1.92914 1.83334 1.95926 1.86104 1.96838 1.86194 1.97029 1.81896 1.92965 1.86757 1.93599 1.98422 1.92351 2.08158 2.11231 2.08782 1.89890 1.84280 1.85557 1.95608 1.96106 1.94213 2.10596 2.06698 2.11015 2.09804 2.08535 2.09979 2.17821 2.01729 2.08769 2.10497 2.08138 2.09684 2.01902 2.18229 2.08188 1.83169 1.94319 1.94380 1.91636 1.91605 1.91137 1.83091 1.94388 1.94364 1.91524 1.91542 1.91320 -0.13427 1.99668 -2.21199 0.51101 -1.63402 2.48296 -0.69461 1.44454 -2.66591 0.59707 -1.48412 2.70407 0.01153 -3.13275 3.13906 1.06684 -1.07195 3.13684 -0.00397 -3.13951 1.07289 -1.06864 -0.28185 1.79503 -2.30891 -2.34078 -0.26390 1.91534 1.73104 -2.47526 -0.29602 3.08320 1.05201 -1.15014 -1.17396 3.07804 0.87589 1.05167 -0.97952 3.10152 2.65963 -0.54059 0.59271 -2.60751 -1.51939 1.56358 3.09168 -0.06432 0.00788 3.13505 -3.08911 0.05448 -0.00634 3.13724 3.13325 -0.00555 0.00643 -3.13237 0.00258 -3.14092 -3.14102 -0.00133 0.00500 -3.13734 -3.13914 0.00171 3.14054 -0.00023 0.00087 -3.13990 -0.00016 0.00001 -0.00001 0.00029 -0.00008 0.00016 -0.00003 0.00019 -0.00003 0.00005 0.00004 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00005 0.00008 -0.00001 -0.00002 0.00007 0.00000 -0.00009 0.00000 -0.00017 0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00007 -0.00013 -0.00004 -0.00004 0.00004 -0.00006 0.00001 0.00005 -0.00002 -0.00001 0.00008 0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00008 -0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00007 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00085 -0.00008 -0.00010 0.00032 -0.00008 0.00017 0.00002 0.00021 0.00003 0.00010 0.00021 -0.00002 0.00000 0.00000 0.00002 0.00007 0.00000 0.00007 -0.00001 -0.00003 0.00010 0.00000 -0.00002 -0.00001 -0.00020 0.00008 0.00003 -0.00002 0.00009 0.00008 -0.00003 0.00009 0.00009 -0.00037 -0.00005 -0.00011 -0.00014 0.00014 -0.00021 0.00031 -0.00013 -0.00007 -0.00001 0.00022 -0.00001 0.00045 -0.00003 -0.00057 -0.00005 0.00007 0.00031 -0.00013 0.00032 -0.00035 -0.00020 -0.00036 0.00038 -0.00003 0.00043 0.00022 0.00030 -0.00035 -0.00059 0.00009 0.00006 -0.00002 -0.00005 -0.00009 0.00004 0.00005 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0.00042 -0.00083 -0.00122 -0.00094 0.00063 0.00018 -0.00064 -0.00076 -0.00058 -0.00027 0.00020 0.00006 -0.00002 0.00015 0.00050 0.00071 0.00068 0.00059 0.00080 0.00077 0.00059 0.00080 0.00077 -0.00238 -0.00281 -0.00226 -0.00213 -0.00255 -0.00201 -0.00212 -0.00254 -0.00200 0.00028 0.00010 -0.00043 -0.00061 0.00057 0.00040 -0.00014 -0.00046 0.00002 -0.00030 -0.00007 -0.00001 -0.00025 -0.00019 -0.00013 0.00034 0.00020 0.00067 0.00012 0.00026 0.00005 0.00020 0.00039 -0.00004 -0.00004 -0.00047 -0.00023 0.00025 -0.00038 0.00010 3.58553 2.82386 2.79990 2.76805 2.79872 2.64164 2.76868 2.64059 2.76812 2.94500 2.88896 2.08514 2.88551 2.08481 2.09278 2.07593 2.68263 2.66099 2.07623 2.07799 2.66403 2.06728 2.67523 2.06828 2.71138 2.66774 2.06721 2.07795 2.09281 2.09302 2.07792 2.09321 2.09317 1.86029 1.81847 2.04416 2.04561 1.82845 1.88494 1.86237 1.99346 1.95668 1.92900 1.83382 1.95947 1.86115 1.96829 1.86124 1.97028 1.81935 1.92956 1.86729 1.93617 1.98407 1.92347 2.08140 2.11256 2.08774 1.89914 1.84337 1.85569 1.95534 1.96077 1.94235 2.10601 2.06699 2.11008 2.09797 2.08538 2.09983 2.17806 2.01745 2.08767 2.10505 2.08140 2.09673 2.01916 2.18213 2.08190 1.83163 1.94333 1.94384 1.91643 1.91611 1.91113 1.83085 1.94398 1.94374 1.91529 1.91548 1.91295 -0.13464 1.99669 -2.21232 0.51099 -1.63437 2.48241 -0.69414 1.44555 -2.66549 0.59624 -1.48534 2.70312 0.01217 -3.13257 3.13842 1.06608 -1.07253 3.13657 -0.00377 -3.13946 1.07287 -1.06849 -0.28135 1.79574 -2.30823 -2.34019 -0.26310 1.91611 1.73163 -2.47446 -0.29525 3.08081 1.04920 -1.15240 -1.17608 3.07549 0.87389 1.04956 -0.98206 3.09953 2.65990 -0.54048 0.59227 -2.60812 -1.51882 1.56398 3.09154 -0.06479 0.00790 3.13475 -3.08918 0.05446 -0.00660 3.13705 3.13312 -0.00521 0.00663 -3.13170 0.00270 -3.14066 -3.14097 -0.00113 0.00539 -3.13738 -3.13917 0.00124 3.14031 0.00001 0.00049 -3.13981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000045 0.005967 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.949504e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 10 6 7 7 8 13 16 15 17 8 10 18 9 19 20 21 11 12 22 23 13 24 14 25 15 15 26 27 28 29 30 31 32 1.8981 1.4943 1.4817 1.4642 1.4811 1.3977 1.4651 1.3971 1.4648 1.5583 1.5286 1.1034 1.527 1.1033 1.1075 1.0985 1.4196 1.408 1.0987 1.0997 1.4097 1.094 1.4158 1.0945 1.4351 1.4116 1.0939 1.0996 1.1074 1.1075 1.0996 1.1076 1.1076 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 13 15 2 2 2 8 8 10 2 2 2 3 3 9 3 3 3 6 6 20 7 7 11 1 1 1 6 6 22 9 9 13 9 9 14 4 4 11 12 12 15 5 5 13 4 4 4 27 27 28 5 5 5 30 30 31 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 16 17 8 10 18 10 18 18 3 9 19 9 19 19 6 20 21 20 21 21 11 12 12 6 22 23 22 23 23 13 24 24 14 25 25 11 15 15 15 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 106.6031 104.2134 117.1332 117.2166 104.7496 108.0192 106.7049 114.1957 112.1165 110.5318 105.0424 112.2571 106.6296 112.7801 106.6815 112.8894 104.2187 110.5606 107.0042 110.9238 113.6873 110.2091 119.2658 121.0266 119.623 108.7989 105.5844 106.3166 112.0752 112.3607 111.276 120.6626 118.4294 120.9028 120.2087 119.482 120.3092 124.8021 115.582 119.6157 120.6059 119.254 120.14 115.6813 125.0359 119.2828 104.9481 111.3368 111.3713 109.7991 109.7818 109.5134 104.9037 111.3759 111.3622 109.7353 109.7454 109.6181 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 8 8 8 7 7 7 16 16 13 13 13 17 17 15 15 15 2 2 2 10 10 10 18 18 18 2 2 2 8 8 8 18 18 18 2 2 3 3 19 19 7 7 12 12 7 7 11 11 9 9 24 24 9 9 25 25 4 4 11 11 12 12 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 7 7 7 7 7 7 8 8 8 13 13 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 10 18 3 9 19 2 9 19 6 20 21 11 15 27 28 29 13 14 30 31 32 3 20 21 3 20 21 3 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 11 12 13 24 13 24 14 25 14 25 4 15 4 15 15 26 15 26 5 14 5 14 5 13 5 -7.6932 114.4014 -126.7374 29.279 -93.6225 142.2632 -39.798 82.7661 -152.7456 34.2094 -85.0339 154.9316 0.6608 -179.4935 179.8549 61.1255 -61.4183 179.7274 -0.2273 -179.8808 61.4718 -61.2285 -16.1489 102.8475 -132.2911 -134.1169 -15.1205 109.741 99.1815 -141.8221 -16.9607 176.6541 60.2755 -65.8982 -67.2629 176.3585 50.1849 60.2565 -56.1221 177.7042 152.3853 -30.9734 33.9595 -149.3992 -87.0547 89.5866 177.1404 -3.6855 0.4512 179.6254 -176.9929 3.1212 -0.3634 179.7507 179.522 -0.3179 0.3685 -179.4715 0.1478 -179.9614 -179.9672 -0.0765 0.2864 -179.7561 -179.8594 0.0981 179.9398 -0.0135 0.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.5789999999999 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.979095 0.000000 4.492839 2.282300 0.000000 6.993017 6.057812 5.116561 0.000000 7.375843 6.382482 6.333573 2.516832 0.000000 2.685864 1.448459 2.376484 6.316034 6.844629 0.000000 4.721118 1.444551 1.438235 4.987013 5.669248 2.350380 0.000000 3.191768 2.366728 1.450598 5.737539 6.827105 1.543890 2.346227 0.000000 4.923026 2.441101 2.447930 3.721784 4.160465 3.173685 1.510056 3.184026 0.000000 1.784741 2.404430 3.472463 6.104748 6.266862 1.526957 3.242406 2.569764 3.408122 0.000000 5.418293 3.659600 2.801596 2.470058 3.632455 4.072375 2.518516 3.591875 1.411070 4.219461 0.000000 5.221030 2.863074 3.700815 4.168713 3.720913 3.729929 2.511827 4.206763 1.388806 3.566470 2.435065 0.000000 6.119345 4.789734 4.172478 1.376064 2.345330 5.182319 3.789230 4.819505 2.412933 4.998872 1.386031 2.800031 0.000000 5.958952 4.235195 4.848345 3.638019 2.470996 4.938842 3.810879 5.317060 2.427343 4.477261 2.825559 1.407874 2.447830 0.000000 6.370724 5.025896 5.037492 2.348029 1.373707 5.553049 4.303674 5.572345 2.793999 5.112516 2.445157 2.415168 1.436965 1.388931 0.000000 7.259435 6.425536 4.985726 1.449312 3.964049 6.547215 5.231949 5.645692 4.277874 6.557143 2.869090 5.083656 2.408345 4.851552 3.684487 0.000000 8.031838 7.075072 7.407945 3.963809 1.449369 7.607577 6.563951 7.832174 5.078955 6.879890 4.849578 4.279786 3.684174 2.874103 2.409343 5.408463 0.000000 2.952416 2.030124 3.123137 7.419389 7.912925 1.110891 3.160954 2.235096 4.182695 2.200581 5.140629 4.654799 6.279847 5.908955 6.615595 7.608304 8.615124 0.000000 5.737480 2.055296 2.052697 5.527816 6.196117 3.201384 1.107545 3.195599 2.212992 4.236417 3.138782 3.040259 4.366207 4.321438 4.853197 5.724229 7.051468 3.782886 0.000000 2.910695 3.144342 2.072151 5.178340 6.393188 2.232814 2.957719 1.102254 3.316600 2.634249 3.374797 4.331349 4.423956 5.212225 5.253687 5.040872 7.459227 3.044256 3.927178 0.000000 3.660624 3.101977 2.030534 6.625000 7.878180 2.232108 3.148066 1.101598 4.185287 3.399575 4.529114 5.248579 5.794737 6.396531 6.630520 6.355700 8.916824 2.438790 3.768617 1.811913 0.000000 2.383970 2.675269 4.297132 6.770258 6.552185 2.187783 3.774552 3.530195 3.902721 1.106846 4.908561 3.691087 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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 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 O 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 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 0.74381 1.22407 0.97368 1.01211 1.07990 0.92275 1.79914 1.80258 1.78701 0.22773 0.22748 0.22850 0.87637 0.91940 0.72435 0.88031 0.96593 0.62448 1.13235 0.85935 0.94474 0.90023 1.10523 1.23576 1.09285 0.27250 0.42058 0.29218 1.13233 0.85939 0.94508 0.88859 1.21957 1.13407 1.08451 0.38943 0.35442 0.24236 1.13231 0.85934 0.94731 0.89222 1.17019 1.04660 1.22750 0.36077 0.19639 0.39803 1.13230 0.85934 0.94736 0.89037 1.10977 1.06571 1.27006 0.29862 0.21172 0.44012 1.17446 0.81403 0.75201 0.51529 0.92665 0.88865 0.73852 0.17561 0.01405 0.03994 1.17453 0.81384 0.76287 0.57277 0.83036 0.74635 0.92570 0.04972 0.12077 0.16904 1.17440 0.81415 0.75042 0.60702 0.86069 0.89645 0.84564 0.14453 0.13367 0.11273 1.17430 0.81391 0.75335 0.38597 0.88399 0.91288 0.83146 -0.06015 -0.17454 0.09653 1.17437 0.81405 0.73486 0.78034 0.93667 0.94169 0.75818 0.23894 0.19807 0.07944 1.17425 0.81399 0.74128 0.55474 0.88729 0.94026 0.83766 0.09867 0.22973 0.24137 1.17431 0.81402 0.74447 0.56642 0.90410 0.91297 0.82365 0.12991 0.10091 0.23831 1.17436 0.81388 0.77146 0.29805 0.85241 0.89717 0.81872 0.06047 -0.05338 0.14520 1.17427 0.81410 0.74491 0.51180 0.89483 0.92938 0.83587 0.03890 0.17532 0.21675 1.17436 0.81392 0.77339 0.30508 0.80131 0.90933 0.85578 0.03543 -0.01356 0.15697 1.17432 0.81427 0.75181 0.68154 0.98340 0.71762 0.95185 0.21521 0.06510 0.18271 1.17432 0.81427 0.75172 0.68109 0.95964 0.72812 0.96515 0.21184 0.06841 0.18564 0.51327 0.22275 0.51536 0.23221 0.51498 0.25689 0.51582 0.25052 0.50783 0.21225 0.50478 0.20224 0.51200 0.19949 0.51514 0.22669 0.51881 0.23156 0.51386 0.24017 0.51677 0.25809 0.51716 0.26026 0.51369 0.23895 0.51710 0.26100 0.51689 0.26028 1.1613 -0.7467 0.3460 1.4233 -108.0088 -93.6047 -111.9265 -3.9812 -1.1808 -7.2009 -3.4954 10.9086 -7.4132 -3.9812 -1.1808 -7.2009 92.7404 -5.6989 47.6183 75.9947 2.7163 24.9196 51.0267 19.1705 8.3977 -1.8096 -4397.8563 -1360.1270 -1000.1605 48.8509 -250.8255 157.5550 -26.2734 -241.7707 8.1718 -817.2146 -988.0533 -389.9268 -60.8641 -77.0087 48.8766 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 0 243.5789999999999 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.137447 0.000000 4.731746 2.337879 0.000000 7.697008 6.200000 5.201697 0.000000 7.923992 6.521119 6.462706 2.644023 0.000000 2.794472 1.494304 2.399155 6.525794 7.019438 0.000000 4.959065 1.481716 1.464250 5.030518 5.762103 2.386160 0.000000 3.316185 2.418073 1.481112 5.699874 6.739570 1.558337 2.324373 0.000000 5.257624 2.498246 2.491442 3.768820 4.237173 3.238697 1.527014 3.063808 0.000000 1.898053 2.445948 3.645272 6.666878 6.705421 1.528584 3.398424 2.591828 3.671896 0.000000 5.960414 3.763612 2.890606 2.487885 3.696602 4.231394 2.542964 3.554911 1.419640 4.658958 0.000000 5.433869 2.901297 3.746119 4.229490 3.767290 3.748316 2.555544 4.033312 1.408036 3.708645 2.444181 0.000000 6.722322 4.922944 4.277005 1.397664 2.397682 5.368041 3.846396 4.764899 2.458384 5.490156 1.409654 2.834555 0.000000 6.259751 4.297733 4.899980 3.695547 2.491755 4.996178 3.854913 5.135097 2.448079 4.707722 2.822140 1.415794 2.456370 0.000000 6.862175 5.143571 5.126163 2.396876 1.397069 5.695551 4.368811 5.451238 2.842951 5.514428 2.458842 2.456056 1.435058 1.411623 0.000000 7.994321 6.533848 5.033151 1.465143 4.108786 6.741161 5.228776 5.639907 4.293596 7.122044 2.874174 5.122849 2.442934 4.898494 3.736702 0.000000 8.442880 7.162489 7.505390 4.108514 1.464846 7.713799 6.632870 7.683124 5.132837 7.193931 4.901187 4.296632 3.737558 2.881171 2.443261 5.572883 0.000000 2.973365 2.097243 3.006482 7.572173 8.111489 1.103437 3.150094 2.222783 4.235003 2.176529 5.238166 4.737733 6.431069 6.031196 6.778230 7.700601 8.780201 0.000000 5.950553 2.085286 2.070927 5.470844 6.241512 3.242022 1.103291 3.236613 2.204449 4.358748 3.075837 3.108668 4.344047 4.367714 4.876859 5.597476 7.098979 3.780217 0.000000 3.174240 3.044974 2.138284 5.025949 6.045988 2.210772 2.793943 1.107453 2.961966 2.624406 3.185756 3.843734 4.180335 4.704243 4.857173 5.042806 7.012979 3.064467 3.825472 0.000000 3.489456 3.274353 2.086150 6.469510 7.717966 2.238433 3.239335 1.098507 4.108194 3.286370 4.455284 5.128854 5.670509 6.218586 6.462024 6.210691 8.709604 2.433596 3.989459 1.809330 0.000000 2.435221 2.720142 4.445031 7.434418 7.166035 2.192284 3.949438 3.550106 4.250489 1.098713 5.403417 3.997664 6.179378 4.991735 6.003939 8.003365 7.466061 2.520609 4.767058 3.699298 4.212927 0.000000 2.446348 2.770803 3.719932 5.793180 5.685091 2.196535 3.351987 2.808726 3.152507 1.099653 4.007436 3.044295 4.634598 3.827851 4.559879 6.381652 6.168748 3.106340 4.387294 2.451112 3.676765 1.814724 0.000000 6.173475 4.070855 2.535366 2.777086 4.579389 4.383528 2.713290 3.378571 2.165839 5.057209 1.093964 3.424831 2.183549 3.915838 3.459130 2.565583 5.876436 5.287876 3.144014 3.105810 4.077259 5.904777 4.550760 0.000000 5.267846 2.564230 4.078949 5.323824 4.667656 3.550840 2.757489 4.246761 2.167336 3.421127 3.434577 1.094486 3.929024 2.183208 3.447332 6.193242 4.954599 4.403668 3.219760 4.242056 5.318424 3.419230 2.973486 4.322808 0.000000 6.693856 4.931750 5.856100 4.572227 2.770012 5.646653 4.724936 5.992336 3.432718 5.151852 3.915986 2.171364 3.452597 1.093913 2.177165 5.869288 2.561884 6.633121 5.196292 5.569480 7.083304 5.238349 4.282276 5.009584 2.502738 0.000000 8.899400 7.626347 6.100858 2.046202 4.502559 7.797298 6.328252 6.662488 5.361232 8.119833 3.946207 6.104405 3.318546 5.723387 4.442855 1.099614 5.925380 8.757915 6.679334 6.012800 7.179591 9.010546 7.339978 3.659129 7.189441 6.618369 0.000000 8.343890 6.378864 4.788243 2.133958 4.630265 6.748770 4.965000 5.659404 4.215285 7.334325 2.862352 5.169746 2.765787 5.121966 4.101051 1.107432 6.069475 7.644746 5.126234 5.263961 6.208448 8.180644 6.697322 2.368916 6.194090 6.128953 1.805690 0.000000 7.245047 6.205947 4.531332 2.134456 4.641476 6.184725 4.980772 4.949899 4.210176 6.572792 2.858361 5.170656 2.768434 5.127220 4.108062 1.107526 6.083549 7.106405 5.492263 4.291584 5.407784 7.534280 5.891884 2.350440 6.194791 6.136454 1.805576 1.808977 0.000000 9.343228 8.219533 8.429286 4.500957 2.045349 8.727004 7.630062 8.609073 6.113218 8.190500 5.724250 5.363339 4.442798 3.952706 3.317975 5.924135 1.099602 9.805132 8.087146 7.880320 9.605279 8.493974 7.140499 6.624702 6.050973 3.655797 6.081884 6.489053 6.504954 0.000000 7.810048 6.963589 7.501646 4.637244 2.134335 7.381684 6.636355 7.475441 5.183657 6.664810 5.131955 4.219980 4.108304 2.869300 2.769664 6.080477 1.107632 8.429194 7.224129 6.766374 8.497825 6.872994 5.626435 6.142360 4.745795 2.358361 6.501189 6.654349 6.417537 1.805137 0.000000 8.832614 7.108916 7.646798 4.635108 2.134151 7.850705 6.613924 7.951612 5.180626 7.411051 5.126520 4.217674 4.104229 2.868687 2.767722 6.073567 1.107612 8.877119 6.938361 7.411551 9.015725 7.571713 6.461303 6.138945 4.744140 2.360047 6.495754 6.394676 6.659242 1.805233 1.810378 0.000000 0.5972561 0.2183754 0.1971977 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8284 LenP2D= 26815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1225.90175764755 -1225.95790642064 -0.056148773092 -1226.08146201401 -0.123555593366 -1226.08527603213 -0.003814018120 -1226.11253911674 -0.027263084610 -1226.11442217596 -0.001883059228 -1226.11450605530 -0.000083879333 -1226.11452430041 -0.000018245118 -1226.11466035582 -0.000136055405 -1226.11466018312 0.000000172696 -1226.11466077444 -0.000000591318 -1226.11466089463 -0.000000120187 -1226.11466091239 -0.000000017763 -1226.11466091353 -0.000000001140 -1226.11466091374 -0.000000000210 -1226.11466091375 -0.000000000010 -1226.11466091376 -0.000000000006 -1226.11466091 17 1.222171877824e+03 -5.614356695958e+03 1.801202899614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56879763e-01 -2.93793291e-01 1.36133898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 8 8 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 -0.017114451 -0.000771801 -0.037542190 -0.007756933 -0.012443046 0.025267596 0.008497221 0.023771639 0.009640322 0.004964987 -0.000428711 -0.002418055 0.006570180 -0.000114451 -0.003037311 -0.007884253 -0.006006575 -0.001076006 0.003994957 0.001947518 0.006892131 -0.003177946 0.010947221 -0.008113377 -0.003298186 0.008662377 0.001534700 0.015877293 -0.010711705 0.025380698 -0.005291400 0.007340081 0.001386105 -0.001675943 -0.010138037 0.005965513 0.006838129 -0.016174048 0.002014935 -0.004234029 -0.006344600 0.004430947 0.000708234 0.015445976 -0.006053964 0.012643858 -0.005173714 -0.004464624 0.010750479 0.006621527 -0.007660404 0.003332205 -0.000237928 -0.008595094 0.003330030 -0.002176535 -0.001292134 -0.004409413 -0.004499634 -0.004998539 -0.002672228 -0.003336514 -0.005190137 -0.000900736 0.004429331 -0.001135942 -0.005459031 0.003384318 0.000848455 -0.000585952 0.002237287 -0.000313552 -0.002473696 -0.000348118 0.001179469 0.001511705 -0.005323460 0.000994942 -0.001144335 0.008099371 -0.002206848 -0.002045397 0.007666899 0.004466682 -0.006393916 0.004858536 -0.004665776 0.001507478 -0.007976408 0.002119936 -0.004245325 -0.008323240 -0.001294957 0.000236415 -0.004883556 0.007936481 0.037542190 0.008511636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.13022854975 -1226.13033190240 -0.000103352648 -1226.13033134088 0.000000561524 -1226.13044959097 -0.000118250092 -1226.13044939953 0.000000191442 -1226.13044986497 -0.000000465446 -1226.13044997111 -0.000000106138 -1226.13044999011 -0.000000018999 -1226.13044999055 -0.000000000439 -1226.13044999056 -0.000000000011 -1226.13044999061 -0.000000000055 -1226.13044999 11 1.221258779195e+03 -5.552623038901e+03 1.770852875321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 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 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 O 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 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 0.74383 1.22404 0.97399 1.01236 1.08124 0.92914 1.79770 1.80252 1.78711 0.22822 0.22777 0.22903 0.85353 0.91522 0.71889 0.88040 0.98698 0.67821 1.13247 0.85925 0.95207 0.91651 1.08133 1.23015 1.07761 0.27869 0.42175 0.31999 1.13245 0.85927 0.95351 0.90641 1.24530 1.10823 1.04302 0.42337 0.34375 0.23062 1.13234 0.85934 0.94780 0.90119 1.16130 1.02106 1.24440 0.36321 0.19012 0.41928 1.13234 0.85933 0.94805 0.89994 1.10694 1.04238 1.27750 0.31199 0.20683 0.44987 1.17450 0.81404 0.75129 0.52023 0.92113 0.88491 0.72893 0.16359 0.01476 0.04730 1.17459 0.81382 0.76003 0.59777 0.81335 0.75242 0.91058 0.04653 0.12910 0.16519 1.17442 0.81414 0.74842 0.62081 0.88293 0.87387 0.83010 0.14644 0.15121 0.10229 1.17434 0.81394 0.75149 0.40936 0.87616 0.90834 0.82145 -0.07732 -0.17576 0.12449 1.17450 0.81402 0.73972 0.78090 0.91104 0.92928 0.73977 0.23980 0.15975 0.12499 1.17428 0.81401 0.74104 0.56870 0.88111 0.93868 0.82616 0.09298 0.21743 0.24531 1.17435 0.81402 0.74524 0.57829 0.90441 0.90859 0.80960 0.13401 0.10832 0.23875 1.17440 0.81392 0.76965 0.32660 0.84210 0.88544 0.81873 0.05778 -0.07757 0.16193 1.17431 0.81411 0.74543 0.52546 0.88933 0.92691 0.82263 0.03414 0.16243 0.23013 1.17441 0.81395 0.77119 0.33612 0.79536 0.90248 0.84639 0.03752 -0.04407 0.16668 1.17435 0.81431 0.74859 0.68874 0.97700 0.70470 0.95367 0.22147 0.06454 0.18917 1.17435 0.81431 0.74848 0.68797 0.96575 0.71115 0.95855 0.22302 0.06575 0.18901 0.51596 0.22592 0.51540 0.22682 0.51253 0.26393 0.51474 0.23980 0.50998 0.20588 0.50880 0.20477 0.51134 0.20997 0.51259 0.22989 0.51554 0.23957 0.51279 0.23984 0.51156 0.26538 0.51166 0.26682 0.51279 0.23856 0.51161 0.26832 0.51149 0.26753 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 Cl O O O O 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 -0.070188 -0.269811 -0.245940 -0.240036 -0.235178 -0.020698 -0.163370 -0.344644 0.373493 -0.613776 -0.499699 -0.415592 0.227012 -0.324879 0.199978 -0.536553 -0.538338 0.258123 0.257782 0.223544 0.245454 0.284137 0.286434 0.278696 0.257517 0.244890 0.247372 0.223053 0.221520 0.248657 0.220066 0.220974 0.00000 5.49950647e-01 -3.04043963e-01 1.62804524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3978 -0.7728 0.4138 1.6500 -112.8847 -92.1533 -112.3774 -3.6478 -1.5611 -7.1813 -7.0796 13.6518 -6.5723 -3.6478 -1.5611 -7.1813 115.1971 -2.3417 41.5214 90.2541 3.1105 29.6495 54.1096 22.0053 8.3037 2.9947 -5038.3757 -1437.5195 -905.9740 -63.6372 -317.7262 68.0550 -54.9152 -263.9619 -11.8860 -899.1764 -1069.8312 -389.3820 -91.6901 -98.3531 9.6836 0 -1226.13045 5.813E-9 8.965E-5 -5.2634736,10.1497989,-4.8863253,-2.7120144,-1.1606094,-5.3391215 C01 [X(C12H15Cl1O4)] 0.5499506 -0.304044 0.1628045 @ 0.000080731 0.000000558 0.000140533 -0.000020707 -0.000072427 0.000117160 -0.000032497 0.000347832 -0.000228840 0.000121466 0.000101511 -0.000119210 0.000195210 -0.000094074 -0.000050149 0.000022869 0.000059804 -0.000020064 0.000015349 -0.000341116 0.000069330 0.000026162 -0.000024046 0.000098914 -0.000012952 0.000133273 -0.000045505 -0.000069537 -0.000123041 -0.000153715 -0.000091735 0.000004680 0.000048310 0.000100336 -0.000119744 -0.000001225 -0.000009840 -0.000259631 0.000143656 -0.000118929 0.000016095 0.000062895 -0.000171148 0.000259686 -0.000053739 0.000030325 -0.000046874 0.000013634 0.000008726 0.000056129 -0.000019052 0.000011856 -0.000011291 0.000000553 -0.000024571 0.000020511 -0.000045215 0.000019655 0.000020147 -0.000003197 0.000008295 0.000013823 0.000025071 0.000000248 0.000040302 0.000046929 -0.000019531 0.000029592 -0.000015942 -0.000001257 -0.000004866 -0.000014714 -0.000000605 0.000001121 0.000000978 0.000012803 -0.000002298 -0.000007667 -0.000003146 -0.000008699 0.000001613 -0.000020282 0.000018516 0.000001605 -0.000027045 0.000013743 -0.000005159 -0.000004612 0.000009774 -0.000004943 -0.000015442 -0.000020779 0.000003956 -0.000010196 -0.000018209 0.000013200 243.5789999999999 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239557 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.5789999999999 0 1 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31244.inp" -scrdir="/scratch/" chk=000239557-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239557 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000311 0.000100 0.068505 0.030038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.3809357722 208 480 208 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 32 32 32 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 0 243.5789999999999 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.137447 0.000000 4.731746 2.337879 0.000000 7.697008 6.200000 5.201697 0.000000 7.923992 6.521118 6.462706 2.644023 0.000000 2.794471 1.494304 2.399156 6.525794 7.019438 0.000000 4.959064 1.481715 1.464250 5.030519 5.762103 2.386160 0.000000 3.316185 2.418073 1.481113 5.699874 6.739570 1.558338 2.324373 0.000000 5.257624 2.498246 2.491443 3.768820 4.237173 3.238697 1.527014 3.063809 0.000000 1.898053 2.445948 3.645272 6.666878 6.705420 1.528584 3.398424 2.591828 3.671897 0.000000 5.960414 3.763612 2.890606 2.487885 3.696602 4.231394 2.542964 3.554911 1.419640 4.658958 0.000000 5.433868 2.901297 3.746119 4.229490 3.767290 3.748316 2.555544 4.033312 1.408036 3.708644 2.444182 0.000000 6.722322 4.922944 4.277005 1.397664 2.397682 5.368041 3.846396 4.764899 2.458383 5.490155 1.409654 2.834555 0.000000 6.259751 4.297734 4.899981 3.695546 2.491754 4.996178 3.854913 5.135097 2.448079 4.707722 2.822141 1.415794 2.456369 0.000000 6.862175 5.143572 5.126164 2.396876 1.397068 5.695551 4.368811 5.451238 2.842952 5.514428 2.458843 2.456056 1.435059 1.411622 0.000000 7.994320 6.533847 5.033151 1.465144 4.108786 6.741161 5.228776 5.639906 4.293596 7.122043 2.874173 5.122849 2.442934 4.898494 3.736702 0.000000 8.442880 7.162489 7.505390 4.108513 1.464846 7.713800 6.632871 7.683124 5.132836 7.193931 4.901187 4.296632 3.737557 2.881171 2.443260 5.572883 0.000000 2.973365 2.097244 3.006482 7.572173 8.111489 1.103437 3.150094 2.222783 4.235004 2.176529 5.238166 4.737733 6.431069 6.031196 6.778231 7.700601 8.780202 0.000000 5.950553 2.085285 2.070926 5.470843 6.241511 3.242022 1.103291 3.236613 2.204449 4.358748 3.075836 3.108668 4.344046 4.367714 4.876860 5.597475 7.098979 3.780217 0.000000 3.174240 3.044974 2.138284 5.025949 6.045987 2.210773 2.793943 1.107453 2.961966 2.624406 3.185756 3.843734 4.180335 4.704243 4.857173 5.042806 7.012979 3.064468 3.825472 0.000000 3.489456 3.274353 2.086151 6.469510 7.717966 2.238433 3.239335 1.098508 4.108195 3.286370 4.455284 5.128855 5.670510 6.218586 6.462025 6.210691 8.709604 2.433595 3.989459 1.809330 0.000000 2.435221 2.720143 4.445032 7.434417 7.166034 2.192284 3.949437 3.550106 4.250489 1.098712 5.403418 3.997663 6.179378 4.991735 6.003939 8.003365 7.466061 2.520609 4.767058 3.699298 4.212927 0.000000 2.446347 2.770804 3.719932 5.793180 5.685090 2.196535 3.351987 2.808726 3.152507 1.099653 4.007436 3.044294 4.634597 3.827851 4.559879 6.381652 6.168749 3.106340 4.387294 2.451112 3.676765 1.814725 0.000000 6.173475 4.070855 2.535366 2.777086 4.579389 4.383529 2.713290 3.378571 2.165839 5.057209 1.093964 3.424831 2.183548 3.915838 3.459130 2.565583 5.876436 5.287877 3.144014 3.105810 4.077259 5.904777 4.550759 0.000000 5.267846 2.564231 4.078949 5.323824 4.667656 3.550840 2.757489 4.246761 2.167336 3.421127 3.434578 1.094486 3.929024 2.183208 3.447332 6.193242 4.954599 4.403669 3.219760 4.242057 5.318425 3.419230 2.973486 4.322808 0.000000 6.693856 4.931750 5.856100 4.572227 2.770012 5.646653 4.724936 5.992336 3.432718 5.151851 3.915987 2.171364 3.452597 1.093914 2.177165 5.869288 2.561884 6.633121 5.196292 5.569480 7.083305 5.238349 4.282276 5.009584 2.502739 0.000000 8.899399 7.626347 6.100858 2.046202 4.502559 7.797298 6.328252 6.662487 5.361232 8.119832 3.946207 6.104405 3.318546 5.723387 4.442856 1.099614 5.925380 8.757915 6.679334 6.012799 7.179591 9.010546 7.339977 3.659129 7.189441 6.618369 0.000000 8.343889 6.378864 4.788242 2.133959 4.630265 6.748770 4.965000 5.659403 4.215285 7.334325 2.862352 5.169746 2.765787 5.121966 4.101051 1.107432 6.069475 7.644745 5.126233 5.263960 6.208448 8.180644 6.697322 2.368916 6.194090 6.128953 1.805690 0.000000 7.245046 6.205946 4.531331 2.134456 4.641476 6.184725 4.980772 4.949898 4.210175 6.572791 2.858360 5.170656 2.768433 5.127219 4.108062 1.107526 6.083548 7.106404 5.492262 4.291583 5.407784 7.534279 5.891883 2.350439 6.194791 6.136454 1.805576 1.808977 0.000000 9.343228 8.219533 8.429287 4.500957 2.045349 8.727005 7.630063 8.609073 6.113218 8.190501 5.724250 5.363339 4.442798 3.952707 3.317975 5.924136 1.099602 9.805132 8.087146 7.880320 9.605280 8.493974 7.140499 6.624701 6.050973 3.655797 6.081884 6.489053 6.504954 0.000000 7.810048 6.963589 7.501646 4.637244 2.134335 7.381684 6.636355 7.475441 5.183657 6.664810 5.131955 4.219980 4.108303 2.869299 2.769663 6.080477 1.107633 8.429194 7.224128 6.766374 8.497825 6.872993 5.626435 6.142359 4.745795 2.358360 6.501189 6.654349 6.417536 1.805137 0.000000 8.832613 7.108916 7.646798 4.635107 2.134151 7.850705 6.613924 7.951612 5.180625 7.411050 5.126521 4.217674 4.104229 2.868686 2.767721 6.073567 1.107612 8.877119 6.938360 7.411551 9.015725 7.571713 6.461303 6.138945 4.744139 2.360047 6.495754 6.394676 6.659242 1.805234 1.810377 0.000000 C12H15ClO4 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 0 243.5789999999999 AuxInfo=1/0/N:17,16,12,14,11,10,8,9,6,15,13,7,1,5,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:32ClOOOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s3s6;s7;s1s6;s9;s9;s4s11;s12;s5s13s14;s4;s5;s6;s7;s8;s8;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5972561 0.2183754 0.1971977 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= 9316 NPrTT= 46761 LenC2= 8284 LenP2D= 26815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1225.93055191873 -1225.97612113304 -0.045569214311 -1226.09487029023 -0.118749157191 -1226.10611326284 -0.011242972605 -1226.12827311148 -0.022159848645 -1226.13029005901 -0.002016947529 -1226.13038567018 -0.000095611167 -1226.13040612109 -0.000020450914 -1226.13044536530 -0.000039244203 -1226.13044510297 0.000000262324 -1226.13044583407 -0.000000731100 -1226.13044593819 -0.000000104115 -1226.13044596013 -0.000000021942 -1226.13044596136 -0.000000001226 -1226.13044596156 -0.000000000202 -1226.13044596160 -0.000000000039 -1226.13044596162 -0.000000000024 -1226.13044596 17 1.221258882214e+03 -5.552623586611e+03 1.770853322663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 2.90D+02 8.30D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 1.19D+02 2.07D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 7.41D-01 8.90D-02. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 7.89D-04 2.38D-03. 70 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 8.19D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 4.58D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 1.25D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.724 8.142 152.254 -9.084 10.361 123.179 303.921 14.982 270.693 -37.786 28.655 229.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2060.199S Sun Feb 4 17:23:32 2018 -100.69296 -18.79491 -18.79335 -18.78342 -18.78289 -10.00613 -9.97441 -9.96881 -9.96828 -9.96114 -9.95845 -9.95285 -9.95059 -9.91502 -9.91140 -9.90906 -9.90677 -9.17153 -6.99722 -6.98379 -6.98348 -0.99658 -0.98022 -0.96303 -0.90944 -0.78394 -0.77745 -0.71993 -0.69475 -0.68424 -0.64744 -0.63817 -0.62480 -0.58395 -0.55593 -0.54535 -0.52816 -0.49109 -0.47691 -0.46146 -0.44994 -0.43548 -0.42542 -0.41930 -0.41091 -0.40933 -0.40668 -0.40397 -0.38930 -0.37982 -0.37099 -0.36732 -0.35558 -0.35183 -0.34358 -0.32918 -0.30867 -0.29292 -0.28923 -0.28059 -0.27855 -0.27507 -0.26219 -0.25762 -0.23032 -0.22669 -0.21630 -0.18270 -0.04218 -0.03495 -0.03302 0.02653 0.03730 0.05860 0.06047 0.08454 0.08763 0.09001 0.09714 0.10091 0.10780 0.11325 0.12617 0.13303 0.14061 0.14676 0.15269 0.15998 0.16644 0.16736 0.16969 0.17174 0.18067 0.18605 0.20078 0.20400 0.20963 0.22635 0.23399 0.23581 0.24143 0.25393 0.25969 0.26465 0.27579 0.28069 0.29351 0.29485 0.30307 0.30797 0.31273 0.32209 0.32534 0.33978 0.34535 0.35511 0.35924 0.37217 0.38515 0.38713 0.38993 0.39294 0.40706 0.41465 0.42705 0.43068 0.43939 0.45097 0.47123 0.47638 0.51072 0.51584 0.53154 0.54014 0.56369 0.58598 0.59587 0.63202 0.63707 0.65583 0.69633 0.70506 0.70627 0.72617 0.73517 0.74948 0.75794 0.78449 0.82217 0.84025 0.84867 0.85430 0.86973 0.87652 0.89453 0.92356 0.93573 0.94773 0.96314 0.98241 1.00116 1.01333 1.01774 1.04067 1.04642 1.04823 1.06244 1.06609 1.07968 1.09161 1.09535 1.11576 1.13206 1.15708 1.17112 1.18088 1.24174 1.25331 1.26836 1.35376 1.37958 1.40908 1.49051 1.71805 1.75565 1.79852 1.80076 5.89995 5.90791 5.92157 8.65917 22.26968 22.43686 22.50950 22.51633 22.52840 22.55817 22.56829 22.60098 22.61494 22.67167 22.71932 22.79343 41.51450 41.53025 41.55698 41.56414 217.53259 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 Cl O O O O 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 -0.070208 -0.269796 -0.245907 -0.240045 -0.235188 -0.020725 -0.163657 -0.344708 0.373893 -0.613615 -0.499563 -0.415829 0.226943 -0.324797 0.199876 -0.536551 -0.538350 0.258096 0.257800 0.223583 0.245445 0.284119 0.286409 0.278645 0.257594 0.244882 0.247371 0.223055 0.221520 0.248661 0.220065 0.220985 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 O O O C C C C C C C C C C C C -0.070208 -0.269796 -0.245907 -0.240045 -0.235188 0.237371 0.094143 0.124319 0.373893 -0.043086 -0.220918 -0.158235 0.226943 -0.079915 0.199876 0.155394 0.151361 0.00000 -5.79271377e-01 -2.66806909e-01 -1.19570240e-01 1.85723950e+02 8.14240672e+00 1.52253590e+02 -9.08352558e+00 1.03609686e+01 1.23179183e+02 -5.7052 -1.3568 -0.0021 0.0010 0.0011 11.5546 19.4790 30.9424 74.7219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4784 30.9306 74.7155 90.7412 96.7970 105.3727 128.6442 155.6152 161.1854 182.7807 193.3585 240.8563 263.3720 267.6034 300.2430 322.4325 355.5321 375.6090 413.4687 433.3511 463.4123 485.5976 559.3171 584.0292 614.3122 637.0979 668.8949 691.8512 729.7694 741.0690 783.2468 815.0066 827.1634 849.5793 876.0872 894.1649 903.6883 930.0592 946.7619 964.8938 982.7560 997.3730 1022.3641 1037.3110 1112.1863 1112.7264 1115.9718 1128.5248 1143.0737 1148.6191 1157.5502 1174.5793 1206.1239 1217.3916 1238.2075 1244.4422 1260.9309 1272.1194 1284.4981 1293.2533 1315.6588 1359.0154 1386.6367 1409.2845 1436.2697 1443.5504 1453.7236 1467.2826 1468.3266 1470.6207 1472.0717 1476.5852 1504.7956 1588.9869 1607.5450 2958.8202 2960.3345 2998.7489 3046.9073 3048.2288 3048.6428 3052.6130 3068.8273 3125.1118 3127.6881 3127.9850 3147.6060 3159.1863 3163.3816 3168.6394 7.1865 5.8215 3.6484 3.6699 3.4681 3.5486 4.5213 3.8535 4.6389 3.9365 2.1804 1.2088 3.1664 1.5834 5.4196 7.9573 4.6507 4.2286 2.3842 5.3231 3.4529 6.8708 5.4703 3.9655 6.1332 4.7016 6.0952 8.3592 5.1745 3.4743 3.7323 1.8406 2.4353 3.3894 2.0479 1.8023 2.9396 3.6649 1.6013 3.3543 8.3635 5.3854 4.5243 1.3946 1.2612 1.2611 2.5542 2.0531 1.5303 1.3626 1.4050 1.5688 1.2922 2.3328 1.1849 1.1600 4.0623 1.4225 1.2550 1.2668 1.2283 1.4282 3.8277 4.4822 1.1855 1.3234 1.0975 1.0508 1.0522 1.0893 1.0583 1.0911 2.7104 7.5810 6.6274 1.0330 1.0331 1.0674 1.1039 1.1037 1.0861 1.0883 1.0572 1.0999 1.0992 1.0994 1.0873 1.1118 1.0902 1.0953 0.0016 0.0033 0.0120 0.0178 0.0191 0.0232 0.0441 0.0550 0.0710 0.0775 0.0480 0.0413 0.1294 0.0668 0.2878 0.4874 0.3464 0.3515 0.2401 0.5890 0.4369 0.9546 1.0083 0.7969 1.3637 1.1244 1.6068 2.3574 1.6236 1.1242 1.3490 0.7203 0.9817 1.4414 0.9261 0.8490 1.4144 1.8678 0.8457 1.8400 4.7592 3.1563 2.7862 0.8841 0.9192 0.9200 1.8742 1.5406 1.1781 1.0592 1.1092 1.2752 1.1076 2.0370 1.0703 1.0584 3.8055 1.3563 1.2200 1.2484 1.2527 1.5541 4.3362 5.2449 1.4408 1.6248 1.3665 1.3329 1.3366 1.3880 1.3512 1.4016 3.6161 11.2776 10.0907 5.3283 5.3341 5.6552 6.0378 6.0423 5.9477 5.9751 5.8659 6.3290 6.3356 6.3376 6.3467 6.5380 6.4280 6.4796 0.0203 0.0208 4.0184 2.8824 11.2009 0.3404 0.1588 1.6170 3.4477 9.2549 4.7056 1.5803 0.8463 2.2328 6.4749 3.2541 2.9722 3.6223 6.3506 1.6681 1.7585 1.6290 23.2504 5.6186 7.5906 13.3332 55.4621 1.5676 28.2236 2.6638 32.2053 30.3321 28.5537 65.0945 14.7501 26.6842 22.6243 6.7108 14.8488 3.1631 33.1682 66.4964 114.6164 3.5142 0.0578 0.2884 1.0363 166.2332 12.8382 1.0672 6.2392 32.0215 5.7557 60.8613 3.6041 1.3260 270.2998 12.4972 17.0584 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