Gaussian 09 GINC-KIMIK2131 CBGUSER 000023791 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.66379999999987 0 1 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15760.inp" -scrdir="/scratch/" chk=000023791.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 000023791 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 11 9 10 4 6 7 5 17 18 8 10 11 19 20 12 21 22 9 13 14 23 24 25 26 27 28 15 29 16 30 16 31 32 1.7798 1.7243 1.7045 1.4436 1.4692 1.4691 1.4846 1.0963 1.0949 1.4354 1.3747 1.5208 1.0982 1.0944 1.5192 1.0949 1.0978 1.3984 1.4159 1.4088 1.0814 1.0904 1.0946 1.0944 1.0954 1.0962 1.3973 1.0868 1.3962 1.0862 1.3877 1.0864 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 3 3 3 5 5 17 4 4 8 3 3 3 11 11 19 3 3 3 12 12 21 5 5 9 2 2 8 2 2 5 1 1 1 6 6 24 7 7 7 26 26 27 8 8 15 9 9 16 13 13 16 14 14 15 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 5 17 18 17 18 18 8 10 10 11 19 20 19 20 20 12 21 22 21 22 22 9 13 13 8 14 14 5 23 23 6 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 92.4874 111.1504 111.1538 109.7189 112.5869 110.3367 111.9867 111.3312 103.8304 106.4515 124.0429 123.0537 112.9034 110.0018 111.0677 111.5115 110.5897 105.8598 107.6689 111.1811 111.2413 111.4935 106.3451 109.3009 107.062 111.2104 130.5759 118.2137 111.3669 127.1131 121.52 112.0319 119.7987 128.1684 110.2832 104.006 107.7824 113.7623 111.69 108.894 112.6711 111.9395 109.3361 109.308 106.17 107.1064 120.4092 120.9522 118.6385 118.8959 120.9696 120.1345 120.3243 119.7222 119.9535 120.637 119.5658 119.7972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 17 17 18 18 4 4 10 10 4 4 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 13 13 5 5 9 9 2 2 8 8 8 8 29 29 9 9 30 30 13 13 31 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 9 9 10 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 14 5 23 5 17 18 5 17 18 11 19 20 11 19 20 12 21 22 12 21 22 8 10 8 10 8 10 9 13 9 13 2 23 2 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 0.0145 -179.9954 -0.0054 179.6631 -177.4832 57.4627 -60.9207 59.9952 -65.059 176.5577 61.0729 -61.6978 178.2068 -175.58 61.6493 -58.4461 -179.9982 -61.6759 57.7557 56.6567 174.9791 -65.5894 -134.9719 45.0037 -10.4626 169.5129 103.695 -76.3295 179.9936 -0.0105 0.0159 -179.9883 -179.983 0.3829 -0.005 -179.6391 -179.3276 -62.9276 60.8442 -56.276 60.124 -176.1042 60.0697 176.4697 -59.7585 -76.9258 46.7551 165.2716 161.839 -74.4802 44.0364 46.5819 170.2627 -71.2208 -0.0195 179.9898 179.9841 -0.0066 -179.9997 -0.1212 -0.0041 179.8745 -179.9854 0.0112 0.0038 -179.9996 0.0178 179.9774 -179.8635 0.0961 0.0101 179.9982 -179.9865 0.0016 -0.0209 179.991 -179.9804 0.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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= 45532 LenC2= 8262 LenP2D= 26504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00258 0.00463 0.00563 0.00844 0.01043 0.01575 0.01820 0.01880 0.01921 0.02003 0.02033 0.02053 0.02130 0.02173 0.02175 0.02201 0.02207 0.03311 0.04484 0.04647 0.05122 0.05371 0.05490 0.05577 0.05621 0.05720 0.05805 0.06702 0.09089 0.09523 0.10073 0.12764 0.13069 0.13545 0.15634 0.15693 0.15927 0.16000 0.16001 0.16005 0.16044 0.16084 0.16171 0.16415 0.18684 0.20225 0.20768 0.21403 0.22000 0.22488 0.22675 0.23493 0.24265 0.24590 0.24715 0.25066 0.25910 0.29097 0.30374 0.31702 0.33215 0.33736 0.33957 0.33982 0.34118 0.34209 0.34284 0.34328 0.34351 0.34392 0.34538 0.34729 0.34915 0.35188 0.35219 0.35246 0.35298 0.35849 0.36452 0.38344 0.38959 0.39796 0.40628 0.40970 0.43830 0.45232 0.46026 0.47513 0.50654 RFO step: Lambda=-5.87767591D-08. 1 2 3 0.00175959 0.00000231 0.00000000 0.00000153 0.00000009 0.00000009 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 D71 D72 D73 D74 D75 D76 D77 D78 3.58954 3.43148 3.41496 2.79915 2.79972 2.81246 2.86958 2.11591 2.09432 2.75984 2.60339 2.89974 2.10272 2.08543 2.90879 2.08782 2.11301 2.70663 2.68919 2.66249 2.05676 2.07931 2.07671 2.08892 2.08704 2.08919 2.65947 2.07069 2.66744 2.06882 2.68766 2.07005 2.06990 1.56060 1.97751 1.98000 2.00686 1.98315 1.94301 1.88810 1.90265 1.89482 1.84648 2.15063 2.16627 1.96590 1.89621 1.96578 1.91871 1.91686 1.90244 1.86299 1.97223 1.86912 1.93826 1.89814 1.91732 1.86460 1.97067 2.24703 2.06548 1.94023 2.20863 2.13432 1.98737 2.08254 2.21327 1.91844 1.84039 1.85032 1.96610 1.95174 1.92992 1.95742 1.92650 1.92428 1.88458 1.87586 1.89316 2.09042 2.09618 2.09658 2.06311 2.11529 2.10479 2.10766 2.09041 2.08511 2.10536 2.08670 2.09112 0.00338 -3.13878 -0.00470 3.13657 -2.64642 1.48058 -0.54112 1.30713 -0.84905 -2.87075 1.59703 -0.53061 -2.60568 -2.36943 1.78612 -0.28894 -2.73072 -0.64098 1.38878 1.23690 -2.95654 -0.92678 -2.84045 0.33351 -0.66242 2.51153 1.34122 -1.76802 -3.11461 0.02400 -0.00204 3.13656 3.11700 -0.02424 0.00473 -3.13650 -3.08887 -1.04215 1.14413 -0.93168 1.11504 -2.98187 1.10367 -3.13279 -0.94652 -1.06755 1.03467 3.12598 -3.14053 -1.03831 1.05300 1.10759 -3.07338 -0.98207 -0.00151 3.14062 -3.14045 0.00168 -3.14095 -0.00242 -0.00249 3.13604 -3.14093 0.00150 0.00004 -3.14071 0.00164 -3.14075 -3.13688 0.00391 -0.00096 -3.14152 3.13980 -0.00076 0.00012 3.14068 -3.14067 -0.00012 0.00003 -0.00005 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 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 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00027 -0.00019 -0.00011 0.00030 0.00009 0.00018 -0.00002 -0.00014 -0.00002 -0.00010 0.00007 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00008 -0.00007 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00017 -0.00013 -0.00010 -0.00011 -0.00010 -0.00020 0.00008 0.00017 0.00018 0.00018 -0.00015 -0.00002 -0.00018 0.00015 -0.00015 0.00018 -0.00015 0.00015 -0.00015 -0.00009 -0.00003 0.00004 0.00011 0.00013 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00006 -0.00012 0.00018 0.00005 -0.00015 -0.00003 0.00022 -0.00016 0.00005 0.00010 -0.00006 0.00000 0.00008 -0.00009 -0.00004 -0.00002 0.00010 -0.00007 -0.00004 0.00000 0.00004 0.00003 -0.00010 0.00007 -0.00001 -0.00003 0.00004 -0.00002 0.00012 0.00008 -0.00001 0.00049 0.00054 0.00049 0.00092 0.00098 0.00093 -0.00117 -0.00137 -0.00155 -0.00162 -0.00182 -0.00201 -0.00035 -0.00045 -0.00035 0.00013 0.00003 0.00012 0.00038 0.00007 0.00023 -0.00008 0.00058 0.00027 -0.00018 -0.00040 0.00009 -0.00013 0.00017 0.00027 -0.00011 -0.00001 0.00006 0.00004 0.00016 0.00025 0.00023 0.00035 0.00044 0.00042 0.00054 -0.00045 -0.00032 -0.00041 -0.00028 -0.00015 -0.00023 -0.00053 -0.00040 -0.00048 -0.00003 -0.00016 0.00016 0.00003 0.00020 0.00015 -0.00003 -0.00008 -0.00017 -0.00014 -0.00001 0.00001 0.00001 -0.00002 0.00006 0.00003 0.00000 -0.00004 -0.00003 -0.00007 0.00000 0.00004 0.00004 0.00007 -0.00006 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-0.00002 -0.00015 -0.00009 0.00020 -0.00001 0.00005 0.00006 -0.00007 0.00004 0.00006 -0.00007 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00007 0.00006 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00006 -0.00004 0.00021 0.00047 0.00044 0.00138 0.00164 0.00162 -0.00256 -0.00283 -0.00293 -0.00382 -0.00410 -0.00419 -0.00076 -0.00100 -0.00100 0.00053 0.00029 0.00029 -0.00010 -0.00039 -0.00044 -0.00073 -0.00021 -0.00049 -0.00024 -0.00031 0.00001 -0.00006 0.00021 0.00032 -0.00005 0.00006 0.00061 0.00054 0.00075 0.00081 0.00073 0.00095 0.00117 0.00109 0.00130 -0.00077 -0.00070 -0.00075 -0.00041 -0.00035 -0.00039 -0.00061 -0.00055 -0.00060 0.00003 -0.00004 0.00009 0.00002 0.00002 0.00011 -0.00005 0.00004 -0.00005 -0.00010 0.00003 -0.00002 0.00003 0.00001 -0.00006 -0.00008 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 3.58975 3.43116 3.41477 2.79950 2.79980 2.81269 2.86955 2.11580 2.09433 2.75975 2.60348 2.89975 2.10277 2.08539 2.90881 2.08780 2.11297 2.70665 2.68922 2.66253 2.05675 2.07929 2.07671 2.08890 2.08703 2.08922 2.65948 2.07069 2.66743 2.06883 2.68767 2.07006 2.06990 1.56068 1.97708 1.97962 2.00663 1.98299 1.94284 1.88813 1.90264 1.89507 1.84657 2.15077 2.16618 1.96586 1.89598 1.96592 1.91838 1.91713 1.90242 1.86317 1.97222 1.86887 1.93828 1.89808 1.91749 1.86472 1.97066 2.24701 2.06551 1.94024 2.20866 2.13429 1.98733 2.08255 2.21330 1.91842 1.84024 1.85022 1.96630 1.95173 1.92997 1.95748 1.92643 1.92432 1.88464 1.87580 1.89314 2.09040 2.09624 2.09654 2.06312 2.11524 2.10482 2.10768 2.09034 2.08517 2.10536 2.08668 2.09114 0.00333 -3.13875 -0.00464 3.13652 -2.64622 1.48105 -0.54067 1.30851 -0.84741 -2.86914 1.59447 -0.53345 -2.60860 -2.37325 1.78202 -0.29314 -2.73148 -0.64198 1.38778 1.23743 -2.95626 -0.92649 -2.84055 0.33312 -0.66286 2.51081 1.34101 -1.76851 -3.11485 0.02369 -0.00203 3.13651 3.11721 -0.02392 0.00469 -3.13644 -3.08826 -1.04161 1.14488 -0.93087 1.11578 -2.98092 1.10484 -3.13170 -0.94522 -1.06831 1.03397 3.12523 -3.14094 -1.03866 1.05261 1.10697 -3.07393 -0.98266 -0.00148 3.14058 -3.14036 0.00169 -3.14093 -0.00232 -0.00254 3.13608 -3.14098 0.00140 0.00008 -3.14073 0.00167 -3.14074 -3.13694 0.00383 -0.00101 -3.14155 3.13980 -0.00075 0.00015 3.14069 -3.14063 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.006817 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.113345e-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 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 11 9 10 4 6 7 5 17 18 8 10 11 19 20 12 21 22 9 13 14 23 24 25 26 27 28 15 29 16 30 16 31 32 1.8995 1.8159 1.8071 1.4812 1.4815 1.4883 1.5185 1.1197 1.1083 1.4604 1.3777 1.5345 1.1127 1.1036 1.5393 1.1048 1.1182 1.4323 1.4231 1.4089 1.0884 1.1003 1.0989 1.1054 1.1044 1.1056 1.4073 1.0958 1.4115 1.0948 1.4222 1.0954 1.0953 -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|-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 9 4 4 6 3 3 3 5 5 17 4 4 8 3 3 3 11 11 19 3 3 3 12 12 21 5 5 9 2 2 8 2 2 5 1 1 1 6 6 24 7 7 7 26 26 27 8 8 15 9 9 16 13 13 16 14 14 15 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 5 17 18 17 18 18 8 10 10 11 19 20 19 20 20 12 21 22 21 22 22 9 13 13 8 14 14 5 23 23 6 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 89.4156 113.3027 113.4459 114.9847 113.6259 111.3263 108.1804 109.0136 108.565 105.7954 123.222 124.1179 112.6376 108.6449 112.631 109.9339 109.8277 109.0021 106.7414 113.0005 107.0927 111.0541 108.7551 109.8542 106.8337 112.9111 128.7452 118.3436 111.1671 126.5452 122.2877 113.8679 119.3208 126.8112 109.9186 105.4468 106.0153 112.649 111.8266 110.5763 112.152 110.3805 110.2533 107.9786 107.4791 108.4703 119.7725 120.1023 120.1249 118.2075 121.197 120.5955 120.7603 119.7718 119.4679 120.6283 119.5592 119.8125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 17 17 18 18 4 4 10 10 4 4 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 13 13 5 5 9 9 2 2 8 8 8 8 29 29 9 9 30 30 13 13 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 9 9 10 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 14 5 23 5 17 18 5 17 18 11 19 20 11 19 20 12 21 22 12 21 22 8 10 8 10 8 10 9 13 9 13 2 23 2 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 0.1936 -179.8386 -0.2691 179.712 -151.629 84.8312 -31.0037 74.8928 -48.647 -164.482 91.5029 -30.4019 -149.2942 -135.7582 102.337 -16.5553 -156.4589 -36.7256 79.5712 70.8693 -169.3974 -53.1006 -162.7455 19.1086 -37.9539 143.9002 76.846 -101.2999 -178.4538 1.3749 -0.1169 179.7118 178.5907 -1.3887 0.2712 -179.7082 -176.9792 -59.7106 65.5537 -53.3813 63.8874 -170.8484 63.2355 -179.4958 -54.2316 -61.1659 59.2825 179.1057 -179.9391 -59.4907 60.3325 63.4601 -176.0915 -56.2683 -0.0864 179.9442 -179.9346 0.096 -179.9631 -0.1388 -0.1424 179.682 -179.962 0.0862 0.0025 -179.9493 0.0941 -179.9517 -179.7302 0.2239 -0.0547 -179.9956 179.8974 -0.0435 0.0069 179.9477 -179.9474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.66379999999987 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.200170 0.000000 4.034075 4.561862 0.000000 4.512800 3.993961 1.443629 0.000000 5.932154 2.559941 2.436107 1.484641 0.000000 2.712452 5.995027 1.469173 2.402723 3.739121 0.000000 5.112553 4.653280 1.469135 2.402741 2.889627 2.402779 0.000000 7.054682 2.585638 3.675998 2.578855 1.435394 4.894689 3.808873 0.000000 8.243419 1.724258 4.679309 3.755914 2.338430 6.027620 4.680946 1.398387 0.000000 6.517952 1.704537 2.951356 2.514035 1.374714 4.349563 3.345098 2.342241 2.476613 0.000000 1.779829 6.425774 2.449471 2.880118 4.224119 1.520827 3.751210 5.436441 6.549557 4.741431 0.000000 5.286871 5.733904 2.465581 3.752353 4.288168 2.843344 1.519177 5.276412 6.018182 4.451722 4.215853 0.000000 7.341509 3.925564 4.382050 3.191226 2.590151 5.347080 4.436240 1.415862 2.414998 3.720715 5.916689 5.939818 0.000000 9.490513 2.808792 5.986198 5.005499 3.673152 7.293518 5.863956 2.449521 1.408820 3.873237 7.842407 7.199922 2.804666 0.000000 8.703833 4.499741 5.741646 4.580460 3.822635 6.726728 5.656187 2.441298 2.784374 4.753354 7.307150 7.121450 1.397305 2.418593 0.000000 9.675737 4.062607 6.416287 5.321288 4.236507 7.575861 6.264507 2.814707 2.415569 4.810638 8.153052 7.673197 2.415813 1.396164 1.387691 0.000000 4.603328 4.682907 2.094287 1.096313 2.142473 2.638909 2.700237 2.699736 4.056623 3.408586 3.239332 4.093331 2.789392 5.115333 4.164475 5.140205 0.000000 4.168745 4.333800 2.113414 1.094930 2.044558 2.690331 3.371567 3.105795 4.202387 2.847787 2.537826 4.573996 3.697249 5.443391 5.047839 5.775244 1.755187 0.000000 2.882518 6.504015 2.127055 2.691080 4.085664 1.098162 2.680413 5.000702 6.255583 4.951767 2.166460 3.230988 5.161951 7.405551 6.492491 7.488581 2.455832 3.084931 0.000000 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22407 0.97368 1.01191 1.07995 0.92023 1.78810 1.79825 1.80255 0.22848 0.22783 0.22756 0.73760 0.86478 0.91849 0.63786 0.86592 0.96897 0.74100 1.22741 0.97697 1.00730 1.08608 0.81553 1.79361 1.80096 1.80451 0.21068 0.20967 0.20941 0.65000 0.74351 0.78493 0.30138 0.54971 0.72829 1.15937 0.83085 0.83296 0.75086 0.90575 1.06783 1.05701 0.04414 0.20796 0.21078 1.17418 0.81407 0.72810 0.67528 0.86205 0.88949 0.94899 0.05271 0.14703 0.20828 1.17428 0.81385 0.75127 0.32724 0.91362 0.88076 0.83478 -0.21596 -0.08877 0.09768 1.17428 0.81416 0.73379 0.59659 0.85178 0.91543 0.89350 0.09389 0.12629 0.08120 1.17427 0.81420 0.73329 0.60428 0.92556 0.90643 0.82678 0.13380 0.13367 0.07842 1.17427 0.81373 0.75252 0.41736 0.91284 0.89773 0.83693 -0.13669 -0.15202 0.09780 1.17425 0.81376 0.73893 0.70623 0.96357 0.85374 0.83992 0.05713 0.08894 0.21890 1.17425 0.81398 0.74039 0.78408 0.88220 0.92052 0.86693 0.18256 0.18313 0.26687 1.17431 0.81408 0.72913 0.79391 0.78836 0.92823 0.93751 0.11447 0.24490 0.16215 1.17420 0.81432 0.72569 0.68183 0.90025 0.90370 0.92704 0.18181 0.19478 0.24136 1.17434 0.81400 0.75105 0.53824 0.93615 0.88598 0.80585 0.15583 0.15488 0.20789 1.17434 0.81407 0.75033 0.52666 0.92049 0.89716 0.81279 0.08208 0.11225 0.17639 1.17436 0.81410 0.75427 0.50311 0.91892 0.90099 0.81203 -0.02938 0.16912 0.22616 1.17436 0.81413 0.75498 0.51308 0.94447 0.88047 0.80631 0.13444 0.03788 0.18116 0.52199 0.27305 0.51972 0.25204 0.51746 0.28620 0.51900 0.22361 0.51932 0.23364 0.52034 0.28779 0.50875 0.18848 0.51968 0.19923 0.51199 0.21191 0.51786 0.25676 0.51156 0.25432 0.51406 0.26091 0.52043 0.24255 0.51903 0.23551 0.51984 0.24666 0.51958 0.24529 1.4421 0.1724 -0.9988 1.7626 -117.9276 -109.5041 -109.9206 -7.7218 0.2185 2.6876 -5.4769 2.9467 2.5302 -7.7218 0.2185 2.6876 244.6082 -8.8602 -30.8626 46.1538 32.1885 -32.0471 20.6887 -1.2656 -18.2174 3.8790 -6470.0327 -1280.7118 -789.9332 -455.8893 70.4169 -293.4421 12.7046 6.5161 -14.7557 -1303.4913 -1189.7976 -328.3478 61.6784 -12.3800 -98.8226 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 0 237.66379999999987 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.020784 0.000000 4.149384 4.710699 0.000000 4.878146 4.150960 1.481248 0.000000 6.039625 2.679242 2.510552 1.518519 0.000000 2.819351 6.039611 1.481547 2.474944 3.778732 0.000000 5.231348 5.020337 1.488291 2.482619 3.162711 2.504526 0.000000 7.262892 2.688321 3.870744 2.620858 1.460444 5.068711 4.379948 0.000000 8.297954 1.815862 4.896796 3.850643 2.411019 6.186370 5.281966 1.432288 0.000000 6.324702 1.807121 2.922319 2.559417 1.377653 4.238881 3.407390 2.362129 2.548745 0.000000 1.899501 6.164451 2.450149 3.257648 4.264858 1.534478 3.675319 5.581428 6.535593 4.444926 0.000000 5.413610 5.632500 2.524801 3.816076 4.312534 3.152434 1.539265 5.616393 6.300655 4.112748 3.979685 0.000000 7.750511 4.039203 4.608140 3.187217 2.599891 5.609821 5.113608 1.423059 2.451912 3.738073 6.262706 6.518301 0.000000 9.577739 2.886051 6.237176 5.091634 3.743572 7.499132 6.574301 2.488460 1.408928 3.948151 7.865897 7.632633 2.861163 0.000000 9.095471 4.607339 5.997089 4.588980 3.845687 7.015997 6.424811 2.448390 2.802143 4.787392 7.627786 7.801829 1.407333 2.461874 0.000000 9.924716 4.156196 6.691087 5.376999 4.290705 7.846121 7.056131 2.841398 2.420246 4.872510 8.335024 8.290900 2.459832 1.411546 1.422247 0.000000 5.468458 4.785925 2.157350 1.119690 2.160435 2.967661 2.687726 2.788305 4.151492 3.380392 4.051948 4.198375 2.906805 5.225506 4.278628 5.262320 0.000000 4.358197 4.645844 2.108734 1.108269 2.146108 2.515402 3.405316 3.024773 4.260469 3.140922 2.934275 4.623273 3.396403 5.423172 4.753102 5.611862 1.776944 0.000000 2.933184 6.573127 2.168366 2.593029 4.074443 1.112714 3.147990 5.160136 6.424462 4.826576 2.179692 4.055078 5.419705 7.640065 6.799928 7.789426 2.767901 2.387814 0.000000 3.009336 6.764005 2.127834 3.365405 4.619547 1.103562 2.528902 5.935795 7.019506 4.962588 2.162225 2.769331 6.488229 8.348121 7.892896 8.720333 3.700921 3.575637 1.778597 0.000000 6.160132 4.276397 2.098150 2.536319 2.706978 3.413817 1.104827 3.738108 4.493077 2.894888 4.476741 2.164155 4.547993 5.729815 5.757181 6.261323 2.660879 3.614092 3.970057 3.604093 0.000000 5.458319 5.922026 2.158929 2.927365 3.850657 2.745650 1.118158 4.892006 5.934123 4.355239 4.169651 2.188312 5.354354 7.135525 6.645079 7.432211 2.720374 3.783519 3.071837 2.569923 1.785058 0.000000 5.844829 2.525197 2.713584 2.907349 2.208931 3.914538 3.160829 3.412237 3.610183 1.088391 3.956582 3.489274 4.744272 4.993662 5.854134 5.958467 3.847458 3.461736 4.709149 4.505663 2.878692 4.234860 0.000000 2.435602 5.704946 2.734546 3.054868 3.879145 2.205833 4.157611 5.066500 5.978134 4.109180 1.100322 4.676083 5.727969 7.249944 7.031539 7.699853 3.949549 2.452275 2.578042 3.099974 4.762446 4.725526 3.787661 0.000000 2.442872 6.077193 2.768859 3.810926 4.565876 2.194594 3.754147 5.967208 6.745634 4.415600 1.098947 3.653876 6.837564 8.121801 8.187380 8.753152 4.700779 3.691219 3.103164 2.487182 4.530459 4.422688 3.690945 1.807857 0.000000 4.756813 6.509406 2.830481 4.273876 5.019027 2.902841 2.207813 6.386465 7.166741 4.888891 3.624404 1.105410 7.222192 8.525733 8.561391 9.139862 4.671856 4.895739 3.821236 2.205719 3.102732 2.578403 4.186623 4.514132 3.257335 0.000000 5.593511 5.047825 2.788688 3.999852 4.186233 3.561429 2.184748 5.520645 5.999157 3.645189 4.018548 1.104415 6.606667 7.354877 7.848243 8.174448 4.605748 4.759254 4.579357 3.380741 2.502179 3.107595 2.829096 4.588991 3.470592 1.787544 0.000000 6.416062 6.146345 3.472993 4.626178 5.017649 4.134547 2.183980 6.191784 6.801104 4.807574 5.062420 1.105551 7.049134 8.060140 8.259705 8.709102 4.831766 5.529831 4.936445 3.641752 2.506341 2.503666 4.261895 5.770190 4.735519 1.782780 1.793217 0.000000 7.237561 4.875197 4.346825 2.917975 2.892982 5.139645 4.904550 2.188594 3.451681 4.214559 5.914427 6.397369 1.095762 3.956884 2.174673 3.451964 2.369156 3.011928 4.762434 5.998413 4.524108 4.958850 5.099761 5.445991 6.621809 6.984668 6.642878 6.951941 0.000000 10.402087 3.101576 7.072284 6.025241 4.597266 8.370721 7.356264 3.482009 2.186673 4.533806 8.654144 8.286162 3.955934 1.094774 3.456369 2.182671 6.234190 6.371210 8.591645 9.198417 6.468167 7.986763 5.497387 8.029231 8.813333 9.214926 7.903255 8.670910 5.051645 0.000000 9.625821 5.702025 6.713194 5.280210 4.758193 7.613288 7.136272 3.441401 3.897489 5.802581 8.287739 8.577836 2.170602 3.447528 1.095422 2.180727 4.807796 5.359131 7.255572 8.477618 6.526642 7.217314 6.850106 7.696242 8.938896 9.291862 8.718947 9.013633 2.501215 4.353139 0.000000 10.972816 5.052556 7.781511 6.457332 5.385362 8.925576 8.117315 3.936685 3.415919 5.924080 9.409523 9.349111 3.447051 2.172030 2.184393 1.095343 6.295678 6.662080 8.834585 9.800585 7.296987 8.460753 7.004588 8.748961 9.835982 10.214446 9.229639 9.728331 4.349447 2.509136 2.505691 0.000000 0.7194082 0.1807514 0.1685977 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 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= 45532 LenC2= 8181 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.11D-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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1416.53506623936 -1416.60146022682 -0.066393987457 -1416.83459663855 -0.233136411734 -1416.83303456247 0.001562076086 -1416.87725623539 -0.044221672928 -1416.87847945107 -0.001223215671 -1416.87854466815 -0.000065217087 -1416.87855834133 -0.000013673182 -1416.87859671229 -0.000038370952 -1416.87859637483 0.000000337453 -1416.87859710746 -0.000000732623 -1416.87859734117 -0.000000233716 -1416.87859735199 -0.000000010816 -1416.87859735231 -0.000000000324 -1416.87859735235 -0.000000000035 -1416.87859735234 0.000000000012 -1416.87859735 16 1.412930437154e+03 -5.882990261579e+03 1.780242863737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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. 5.67352217e-01 6.78364603e-02 -3.92949965e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039995211 -0.019176641 -0.005710350 0.036835201 0.054244680 0.027251749 -0.014026814 0.014266822 -0.000836815 0.009812310 -0.008602013 0.013061769 -0.006727858 -0.000408678 -0.005564858 -0.003409064 0.002249180 0.014821495 -0.003657700 0.015403742 0.000209465 -0.008810792 -0.013834379 -0.006364013 0.033864732 -0.012406229 -0.010424279 -0.029690373 -0.013129797 -0.001428171 0.021968499 0.006800276 0.008946901 -0.002862241 0.006640702 -0.011387506 -0.005127325 -0.006035740 -0.003050364 0.000739877 0.007274938 0.004058853 -0.017446008 -0.013820558 -0.006083805 0.020287191 0.011462579 0.004271224 0.005180754 -0.012168455 -0.009020379 -0.009250660 -0.004305552 0.003875958 -0.000660903 -0.011448403 -0.008293592 0.000117695 0.005216282 -0.003545899 0.006571449 -0.002178093 0.006176278 0.003553905 -0.010360374 -0.009525625 -0.004734903 0.000982238 -0.000390955 0.006538030 -0.001331967 0.001595720 0.001327512 0.004769051 0.000965874 -0.006183215 -0.001664503 -0.001403185 -0.001489082 0.001632837 0.005551339 0.002175442 0.004120631 -0.004899448 -0.005960512 -0.002667216 -0.000802800 0.004241142 0.004158482 0.001927704 0.000767282 -0.005152421 -0.003065397 0.006051642 -0.000531420 -0.000916889 0.054244680 0.012263533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1416.90789095783 -1416.90790643672 -0.000015478890 -1416.90790616208 0.000000274640 -1416.90790654859 -0.000000386503 -1416.90790655580 -0.000000007217 -1416.90790655940 -0.000000003599 -1416.90790655952 -0.000000000119 -1416.90790655955 -0.000000000030 -1416.90790655957 -0.000000000012 -1416.90790656 9 1.411609180293e+03 -5.816669277933e+03 1.747952134633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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. (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 V V V V V V V V V V V V V V V V V V V V 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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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22405 0.97386 1.01253 1.07878 0.93006 1.78891 1.79655 1.80204 0.22892 0.22835 0.22795 0.74148 0.83846 0.90774 0.71277 0.86044 0.98773 0.74105 1.22733 0.97816 1.00692 1.08808 0.85579 1.79091 1.79902 1.80552 0.21154 0.21041 0.20971 0.60870 0.71191 0.79064 0.33970 0.57218 0.79655 1.15934 0.83098 0.82196 0.75464 0.88980 1.03115 1.10067 0.05451 0.18777 0.29809 1.17430 0.81413 0.72774 0.68833 0.82739 0.87867 0.94005 0.05212 0.15654 0.21160 1.17436 0.81392 0.75404 0.34012 0.89775 0.87958 0.82203 -0.18574 -0.09363 0.09831 1.17434 0.81423 0.73535 0.61263 0.83907 0.91616 0.87954 0.09881 0.17508 0.06856 1.17435 0.81427 0.73331 0.62614 0.94065 0.85744 0.82573 0.17036 0.08956 0.11363 1.17433 0.81378 0.75035 0.46675 0.90011 0.89114 0.82409 -0.11134 -0.17825 0.08859 1.17439 0.81379 0.73665 0.72984 0.94257 0.82126 0.82108 0.04236 0.07927 0.22343 1.17440 0.81398 0.73695 0.81151 0.86564 0.90350 0.82784 0.20243 0.17245 0.24885 1.17454 0.81402 0.74152 0.76292 0.76638 0.88466 0.91269 0.15711 0.23603 0.13040 1.17425 0.81434 0.72668 0.68217 0.90075 0.88159 0.92379 0.18563 0.15823 0.22649 1.17436 0.81403 0.75061 0.55035 0.92984 0.88517 0.80172 0.11639 0.14224 0.22902 1.17436 0.81410 0.75107 0.53638 0.91492 0.89568 0.80917 0.05745 0.10881 0.20292 1.17441 0.81414 0.75386 0.52141 0.91053 0.89681 0.79887 -0.01661 0.16571 0.22013 1.17442 0.81418 0.75524 0.52702 0.93598 0.87280 0.79303 0.14395 0.03796 0.18514 0.51118 0.27956 0.51269 0.25410 0.51255 0.25913 0.51470 0.25735 0.51562 0.24578 0.51309 0.28770 0.50557 0.21353 0.51190 0.22253 0.51033 0.21641 0.51205 0.27653 0.50945 0.26797 0.50888 0.27487 0.51641 0.24942 0.51431 0.24165 0.51570 0.25737 0.51531 0.25460 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 S N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.084453 0.255877 -0.128914 -0.470862 0.499276 -0.313748 -0.345429 0.380459 -0.384660 -0.757554 -0.580256 -0.673923 -0.393737 -0.264874 -0.239236 -0.239713 0.209259 0.233201 0.228326 0.227945 0.238605 0.199201 0.280906 0.265574 0.273256 0.211420 0.222575 0.216256 0.234172 0.244038 0.226928 0.230084 0.00000 6.32616681e-01 8.69678473e-02 -8.20802869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6080 0.2211 -2.0863 2.6433 -118.1597 -108.8800 -112.6805 -10.3022 7.2011 4.1921 -4.9196 4.3600 0.5596 -10.3022 7.2011 4.1921 258.9038 -12.7721 -53.5885 42.5126 32.4216 -49.1002 26.7709 2.1569 -25.7130 -1.1161 -6816.5328 -1330.5660 -841.0178 -362.4896 321.7851 -170.3358 60.5050 102.7806 28.0231 -1341.8135 -1306.7213 -353.5614 106.0842 22.5244 -62.7054 0 -1416.9079066 2.921E-9 2.468E-5 -3.6576046,3.2415659,0.4160387,-7.6594322,5.3538755,3.116747 C01 [X(C13H16Cl1N1S1)] 0.6326167 0.0869678 -0.8208029 @ -0.000024675 -0.000011014 0.000011254 -0.000016366 -0.000063842 -0.000034762 -0.000029943 0.000103608 0.000046794 0.000032777 -0.000044936 0.000023185 -0.000000848 -0.000024382 -0.000013219 -0.000021529 -0.000067263 -0.000001174 -0.000007794 -0.000023936 -0.000060939 -0.000015385 -0.000012356 -0.000005933 -0.000014295 0.000084995 0.000038486 0.000044043 0.000055014 0.000013109 0.000063963 0.000036915 -0.000006463 -0.000004383 0.000006942 -0.000003484 0.000002132 -0.000007067 0.000007285 0.000004173 -0.000023403 -0.000009605 -0.000005756 -0.000002181 0.000003678 0.000005755 0.000015119 0.000007752 -0.000000444 0.000004852 0.000002953 -0.000007877 -0.000013967 0.000000772 -0.000003894 -0.000008786 -0.000015845 0.000023471 0.000022761 -0.000007338 -0.000004035 -0.000012220 0.000011472 0.000005439 -0.000008621 -0.000002419 -0.000009236 -0.000004167 -0.000007947 0.000002303 0.000006606 0.000002015 -0.000019026 -0.000002701 0.000005149 0.000005237 -0.000004916 -0.000003323 -0.000000601 -0.000002971 -0.000008310 -0.000002719 -0.000002606 -0.000012131 -0.000001053 -0.000000199 0.000004144 -0.000001110 0.000009347 0.000001013 0.000000450 -0.000004593 0.000008215 0.000001225 -0.000000034 0.000005615 237.66379999999987 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000023791 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.66379999999987 0 1 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4544.inp" -scrdir="/scratch/" chk=000023791-Freq.chk nprocshared=4 mem=3GB #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 000023791 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000214 0.000063 0.067371 0.026301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.821847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.2001118340 208 472 208 67 67 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 0 237.66379999999987 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.020784 0.000000 4.149384 4.710699 0.000000 4.878145 4.150960 1.481248 0.000000 6.039626 2.679242 2.510553 1.518519 0.000000 2.819351 6.039610 1.481546 2.474944 3.778732 0.000000 5.231348 5.020338 1.488292 2.482619 3.162711 2.504525 0.000000 7.262892 2.688321 3.870744 2.620858 1.460444 5.068711 4.379948 0.000000 8.297953 1.815862 4.896796 3.850643 2.411018 6.186369 5.281966 1.432287 0.000000 6.324702 1.807122 2.922319 2.559416 1.377653 4.238881 3.407391 2.362129 2.548745 0.000000 1.899501 6.164452 2.450148 3.257647 4.264859 1.534477 3.675319 5.581428 6.535593 4.444925 0.000000 5.413610 5.632500 2.524801 3.816075 4.312534 3.152434 1.539265 5.616393 6.300654 4.112747 3.979685 0.000000 7.750511 4.039203 4.608140 3.187217 2.599890 5.609820 5.113608 1.423059 2.451912 3.738072 6.262706 6.518301 0.000000 9.577739 2.886051 6.237176 5.091634 3.743571 7.499131 6.574301 2.488459 1.408928 3.948151 7.865897 7.632633 2.861163 0.000000 9.095471 4.607339 5.997089 4.588981 3.845687 7.015996 6.424812 2.448390 2.802143 4.787392 7.627786 7.801829 1.407333 2.461874 0.000000 9.924716 4.156196 6.691087 5.377000 4.290704 7.846121 7.056132 2.841398 2.420246 4.872510 8.335024 8.290900 2.459832 1.411546 1.422247 0.000000 5.468457 4.785925 2.157349 1.119691 2.160435 2.967660 2.687725 2.788305 4.151492 3.380392 4.051947 4.198374 2.906806 5.225506 4.278629 5.262321 0.000000 4.358196 4.645844 2.108733 1.108268 2.146109 2.515402 3.405315 3.024774 4.260469 3.140921 2.934274 4.623272 3.396403 5.423172 4.753103 5.611862 1.776944 0.000000 2.933184 6.573128 2.168367 2.593030 4.074444 1.112714 3.147990 5.160137 6.424462 4.826576 2.179692 4.055079 5.419705 7.640065 6.799929 7.789427 2.767901 2.387814 0.000000 3.009336 6.764005 2.127833 3.365405 4.619547 1.103562 2.528902 5.935795 7.019505 4.962587 2.162224 2.769330 6.488229 8.348121 7.892896 8.720333 3.700920 3.575637 1.778597 0.000000 6.160132 4.276397 2.098150 2.536319 2.706978 3.413817 1.104827 3.738108 4.493077 2.894888 4.476741 2.164154 4.547993 5.729814 5.757181 6.261323 2.660878 3.614092 3.970057 3.604093 0.000000 5.458319 5.922026 2.158928 2.927365 3.850656 2.745650 1.118157 4.892005 5.934122 4.355238 4.169651 2.188312 5.354354 7.135525 6.645079 7.432211 2.720373 3.783518 3.071837 2.569922 1.785058 0.000000 5.844829 2.525197 2.713584 2.907349 2.208931 3.914538 3.160829 3.412237 3.610183 1.088391 3.956583 3.489273 4.744271 4.993662 5.854134 5.958467 3.847458 3.461736 4.709150 4.505663 2.878691 4.234859 0.000000 2.435602 5.704946 2.734545 3.054867 3.879145 2.205833 4.157611 5.066500 5.978134 4.109179 1.100322 4.676083 5.727968 7.249943 7.031538 7.699852 3.949549 2.452274 2.578042 3.099974 4.762445 4.725526 3.787661 0.000000 2.442872 6.077193 2.768859 3.810925 4.565876 2.194593 3.754146 5.967207 6.745633 4.415600 1.098948 3.653875 6.837564 8.121800 8.187379 8.753152 4.700778 3.691218 3.103164 2.487182 4.530459 4.422687 3.690945 1.807857 0.000000 4.756812 6.509407 2.830481 4.273876 5.019028 2.902840 2.207813 6.386466 7.166741 4.888892 3.624404 1.105411 7.222192 8.525733 8.561391 9.139862 4.671855 4.895738 3.821236 2.205719 3.102733 2.578403 4.186623 4.514132 3.257334 0.000000 5.593511 5.047825 2.788689 3.999852 4.186233 3.561429 2.184748 5.520645 5.999157 3.645188 4.018549 1.104415 6.606667 7.354876 7.848243 8.174448 4.605748 4.759253 4.579358 3.380741 2.502179 3.107595 2.829096 4.588992 3.470592 1.787544 0.000000 6.416061 6.146345 3.472993 4.626178 5.017649 4.134547 2.183979 6.191784 6.801104 4.807575 5.062420 1.105551 7.049134 8.060139 8.259706 8.709102 4.831766 5.529830 4.936445 3.641752 2.506341 2.503666 4.261895 5.770190 4.735519 1.782780 1.793217 0.000000 7.237561 4.875197 4.346825 2.917976 2.892982 5.139645 4.904550 2.188595 3.451681 4.214559 5.914427 6.397369 1.095762 3.956884 2.174673 3.451964 2.369156 3.011928 4.762435 5.998413 4.524108 4.958850 5.099761 5.445990 6.621808 6.984668 6.642878 6.951941 0.000000 10.402087 3.101576 7.072284 6.025240 4.597266 8.370721 7.356264 3.482008 2.186673 4.533806 8.654144 8.286161 3.955934 1.094774 3.456369 2.182671 6.234190 6.371210 8.591645 9.198417 6.468167 7.986762 5.497386 8.029230 8.813333 9.214926 7.903254 8.670910 5.051645 0.000000 9.625821 5.702025 6.713194 5.280210 4.758193 7.613288 7.136273 3.441401 3.897490 5.802581 8.287739 8.577836 2.170603 3.447528 1.095422 2.180728 4.807797 5.359132 7.255573 8.477618 6.526642 7.217314 6.850106 7.696241 8.938895 9.291862 8.718947 9.013633 2.501215 4.353139 0.000000 10.972816 5.052556 7.781511 6.457333 5.385362 8.925576 8.117316 3.936685 3.415920 5.924080 9.409523 9.349111 3.447051 2.172031 2.184393 1.095343 6.295679 6.662081 8.834585 9.800585 7.296987 8.460753 7.004589 8.748961 9.835982 10.214447 9.229639 9.728331 4.349448 2.509137 2.505691 0.000000 C13H16ClNS 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 0 237.66379999999987 AuxInfo=1/0/N:12,7,15,16,13,14,11,6,4,10,5,8,9,1,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:32ClSNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s2s8;s2s5;s1s6;s7;s8;s9;s13;s14s15;s4;s4;s6;s6;s7;s7;s10;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7194083 0.1807514 0.1685978 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= 45532 LenC2= 8181 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.11D-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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1416.59213156202 -1416.63751291020 -0.045381348177 -1416.86772347245 -0.230210562249 -1416.86443638744 0.003287085005 -1416.90235524187 -0.037918854425 -1416.90767969081 -0.005324448945 -1416.90781147387 -0.000131783055 -1416.90783106103 -0.000019587162 -1416.90783359527 -0.000002534236 -1416.90795074427 -0.000117149009 -1416.90795100297 -0.000000258700 -1416.90795093571 0.000000067262 -1416.90795109029 -0.000000154579 -1416.90795110018 -0.000000009891 -1416.90795110048 -0.000000000293 -1416.90795110048 -0.000000000006 -1416.90795110048 0.000000000001 -1416.90795110 17 1.411608918856e+03 -5.816668841573e+03 1.747951859782e+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= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 9.54D-15 1.01D-09 XBig12= 3.73D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 8.51D+01 2.02D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 1.05D+00 1.22D-01. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 6.47D-04 4.17D-03. 63 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 8.93D-08 3.38D-05. 9 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 5.66D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 1.39D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.679 10.774 161.467 -2.277 -28.126 125.121 387.248 21.696 325.910 -3.363 -102.603 231.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873.100S 2017-04-27T18:44:13.000+02:00 -100.68031 -88.11420 -14.00571 -9.95157 -9.94232 -9.94220 -9.93684 -9.92977 -9.92865 -9.92418 -9.92187 -9.91847 -9.91509 -9.91370 -9.91191 -9.89170 -9.15895 -7.71566 -6.98444 -6.97126 -6.97104 -5.73780 -5.73323 -5.72655 -0.85518 -0.81632 -0.76268 -0.75679 -0.71546 -0.69066 -0.67775 -0.66302 -0.64324 -0.60302 -0.56740 -0.56008 -0.53914 -0.52843 -0.50260 -0.45888 -0.44245 -0.43408 -0.43016 -0.42075 -0.41016 -0.40303 -0.39563 -0.37851 -0.37722 -0.36505 -0.35467 -0.35058 -0.34442 -0.33546 -0.32895 -0.32522 -0.31876 -0.31232 -0.30500 -0.29991 -0.29164 -0.25340 -0.24889 -0.24684 -0.21752 -0.19692 -0.17909 -0.06252 -0.04037 -0.02253 -0.00599 0.00303 0.04729 0.07568 0.07661 0.08121 0.09109 0.10351 0.10573 0.11244 0.11750 0.12421 0.12821 0.13312 0.13752 0.14416 0.14988 0.15969 0.16026 0.17234 0.17798 0.18537 0.18715 0.20115 0.20658 0.21873 0.22125 0.22463 0.24379 0.24754 0.25803 0.26189 0.26990 0.27391 0.28171 0.29037 0.29828 0.31125 0.31734 0.32470 0.33234 0.33965 0.34977 0.35168 0.35867 0.36410 0.37202 0.37840 0.37978 0.39042 0.39177 0.40485 0.40635 0.40945 0.41551 0.43009 0.43742 0.44723 0.46058 0.47763 0.49163 0.49314 0.50181 0.52448 0.52505 0.55103 0.56101 0.59879 0.59957 0.60650 0.61230 0.62652 0.66511 0.67419 0.70072 0.71278 0.71685 0.72940 0.74268 0.77355 0.79530 0.83002 0.84038 0.87710 0.88300 0.89972 0.91464 0.91955 0.93867 0.94881 0.96817 0.97550 0.99524 0.99840 1.03296 1.04580 1.06562 1.07326 1.09646 1.10614 1.12029 1.13823 1.14992 1.15091 1.17110 1.20766 1.22409 1.26948 1.29382 1.32418 1.37615 1.42132 1.45132 1.51319 5.09566 5.12472 5.23290 5.91187 5.91344 5.93147 7.46829 8.66830 22.30143 22.47895 22.49922 22.52642 22.56506 22.59188 22.60504 22.62340 22.64319 22.65391 22.68152 22.73991 22.78491 31.52894 191.73465 217.54187 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 S N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.084473 0.255875 -0.129087 -0.470732 0.499032 -0.313553 -0.345438 0.380508 -0.384670 -0.757382 -0.580198 -0.673830 -0.393818 -0.264809 -0.239330 -0.239690 0.209258 0.233209 0.228311 0.227897 0.238629 0.199193 0.280893 0.265565 0.273244 0.211379 0.222544 0.216233 0.234192 0.243998 0.226983 0.230066 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 Cl S N C C C C C C C C C C C C C -0.084473 0.255875 -0.129087 -0.028265 0.499032 0.142654 0.092384 0.380508 -0.384670 -0.476490 -0.041388 -0.023674 -0.159625 -0.020811 -0.012347 -0.009624 0.00000 -6.61357170e-01 1.60890015e-01 7.86255597e-01 2.30679091e+02 1.07742425e+01 1.61466658e+02 -2.27733146e+00 -2.81255461e+01 1.25121469e+02 -2.7978 -0.0028 -0.0025 -0.0021 2.6758 7.4928 21.0882 28.5167 40.0852 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 20.9941 28.5060 40.0480 63.3641 85.0967 115.9656 135.6151 157.6277 192.4788 203.1800 227.1701 247.3376 262.0701 307.9243 362.6265 382.4589 394.6864 419.0881 473.6606 481.5399 495.3509 547.2610 590.2569 612.0761 653.5373 688.9107 733.0709 753.6526 761.9332 773.2894 784.9681 796.6159 812.8456 828.7841 861.5192 938.8146 944.5060 982.8660 989.4174 1008.1523 1019.3314 1021.0586 1047.4521 1064.2790 1081.9039 1095.2975 1117.6309 1134.9318 1148.8457 1170.5103 1175.9748 1221.3471 1246.3947 1258.0123 1272.4884 1285.9873 1299.5849 1330.5055 1360.5112 1371.8024 1385.1208 1387.9663 1390.5647 1429.4602 1451.2193 1456.9048 1464.5674 1469.3448 1474.6124 1485.8223 1486.9250 1546.5471 1577.2270 1603.0573 2850.9689 2876.3877 2936.5977 2983.0913 2998.7491 3038.8852 3059.9295 3065.1384 3078.4597 3087.7617 3127.7437 3138.3476 3151.6809 3151.7289 3167.4945 3234.0880 6.5933 6.9101 3.9901 2.9574 2.5477 2.5862 4.1602 2.4501 6.5075 4.9515 1.7127 2.3546 2.9814 2.7121 4.6962 3.0495 4.0536 2.9745 4.2718 4.1862 5.7183 4.6848 3.6868 5.6576 6.4010 6.6714 2.4167 5.3915 1.5950 1.1418 2.8354 1.1909 1.3628 2.9854 1.4037 2.0422 1.5129 1.3258 1.6874 2.0868 2.7979 2.3625 2.8637 3.2693 2.6136 2.1465 1.6089 1.4865 1.3567 1.6958 1.1075 1.8363 1.1842 1.5261 1.2706 1.2496 1.2715 1.8269 1.3325 1.4507 1.7083 5.5124 1.2696 2.6128 1.1094 2.4023 1.0557 1.2004 1.0641 1.0743 1.0733 5.4654 6.9561 6.7208 1.0710 1.0713 1.0699 1.0359 1.0857 1.0889 1.0790 1.0700 1.0980 1.1003 1.0857 1.0889 1.0993 1.1073 1.1004 1.0951 0.0017 0.0033 0.0038 0.0070 0.0109 0.0205 0.0451 0.0359 0.1420 0.1204 0.0521 0.0849 0.1206 0.1515 0.3638 0.2628 0.3720 0.3078 0.5647 0.5719 0.8267 0.8267 0.7568 1.2488 1.6108 1.8655 0.7652 1.8043 0.5456 0.4023 1.0294 0.4453 0.5305 1.2082 0.6138 1.0605 0.7952 0.7546 0.9733 1.2497 1.7129 1.4512 1.8512 2.1818 1.8025 1.5172 1.1841 1.1281 1.0550 1.3689 0.9024 1.6139 1.0839 1.4230 1.2122 1.2176 1.2652 1.9054 1.4532 1.6085 1.9311 6.2567 1.4464 3.1456 1.3766 3.0042 1.3341 1.5269 1.3633 1.3974 1.3982 7.7019 10.1954 10.1758 5.1287 5.2225 5.4362 5.4311 5.7520 5.9244 5.9522 5.9227 6.1309 6.1809 6.2580 6.3191 6.4338 6.4807 6.5050 6.7482 0.4263 0.6585 0.2696 0.0276 1.9080 1.1757 1.5096 1.7404 2.5302 4.8579 0.5894 1.7148 2.5156 1.0951 3.9258 5.0742 1.4388 8.3815 1.1824 1.9166 4.0604 7.9170 1.0918 5.6535 110.4649 2.8434 27.9634 12.7858 58.3049 4.9437 2.5851 14.4012 35.9361 16.7773 3.1771 7.5782 0.7302 0.1004 8.4449 10.9482 6.4110 14.3601 21.6249 10.7809 11.9288 19.3035 19.9411 1.9903 3.4077 18.7820 3.1495 30.2022 9.3141 8.5147 11.5065 17.9404 11.8821 20.9735 1.0688 2.2528 5.0338 6.5395 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