Gaussian 09 GINC-KIMIK2068 CBGUSER 000208847 EM64L-G09RevD.01 12-Nov-2017 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 234.2095999999999 0 1 AuxInfo=1/0/N:10,11,17,7,8,15,16,12,13,5,6,14,9,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1848.inp" -scrdir="/scratch/" chk=000208847.chk nprocshared=4 mem=3GB #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 000208847 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 4 9 5 6 7 18 19 8 20 21 10 22 23 11 24 25 12 13 26 27 28 29 30 31 15 32 16 33 15 16 17 34 35 36 37 38 1.4563 1.4527 1.7219 1.7289 1.4858 1.4845 1.539 1.1145 1.1194 1.5387 1.1151 1.1143 1.5234 1.1084 1.1136 1.5237 1.1133 1.1136 1.3983 1.3993 1.0981 1.0947 1.1023 1.096 1.0971 1.0958 1.3956 1.0952 1.3944 1.0973 1.4055 1.4065 1.4921 1.0881 1.088 1.1012 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 5 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 6 6 6 11 11 24 1 1 12 7 7 7 26 26 27 8 8 8 29 29 30 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 36 36 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 9 4 9 9 5 6 6 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 16 17 17 14 34 34 14 35 35 36 37 38 37 38 38 118.7232 110.3319 108.1515 105.9922 109.9298 102.5082 116.5365 117.6481 116.5431 116.7741 107.379 107.3886 109.0169 109.6256 106.1321 115.5424 107.4906 108.23 109.9568 109.4999 105.6434 113.6107 108.2556 109.9218 109.5018 109.4754 105.7719 111.2079 110.6246 109.6256 110.2831 110.2924 104.6117 120.1858 119.9012 119.9011 112.066 111.4495 111.9361 107.4612 106.7099 106.9093 111.8142 110.803 111.9398 107.1273 107.6358 107.2732 120.1977 120.1378 119.6635 120.2397 119.8539 119.905 119.5669 120.2308 120.1993 120.0607 119.845 120.0935 120.0309 119.8953 120.0727 110.6925 112.5051 112.5126 106.9719 106.9871 106.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 13 13 1 1 12 12 9 9 32 32 9 9 33 33 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 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 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 5 6 5 6 5 6 12 13 12 13 12 13 7 18 19 7 18 19 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 36 37 38 36 37 38 94.2723 -51.3651 -35.4704 178.8922 -150.7345 63.6281 -169.8466 8.8915 -38.7875 139.9505 73.5845 -107.6775 -79.495 157.7973 44.0253 66.5262 -56.1815 -169.9535 65.1987 -57.9771 -171.6459 -80.4365 156.3878 42.7189 72.8388 -165.3022 -50.216 -165.3059 -43.4469 71.6393 -49.5258 72.3332 -172.5806 -177.4331 -54.5212 60.337 -55.5686 67.3433 -177.7985 60.0844 -177.0037 -62.1455 45.7227 166.1958 -74.1265 -75.4412 45.0319 164.7096 169.0219 -70.505 49.1727 60.7986 -179.7687 -60.0678 -62.3093 57.1233 176.8243 -177.3584 -57.9258 61.7751 179.3622 -0.2666 0.6241 -179.0046 -179.3568 0.212 -0.6151 178.9537 -0.3814 179.9508 179.2491 -0.4187 0.3628 179.9784 -179.2058 0.4098 0.1275 179.7944 179.4972 -0.8358 -0.1182 -179.7331 -179.4882 0.8969 -89.6633 29.957 150.6921 89.7024 -150.6773 -29.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 10025 LenP2D= 31828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00256 0.00274 0.00420 0.00452 0.00830 0.00890 0.00919 0.01098 0.01228 0.01551 0.01806 0.02028 0.02074 0.02086 0.02113 0.02118 0.02130 0.02151 0.03566 0.03715 0.03836 0.04365 0.04857 0.04904 0.05198 0.05346 0.05510 0.05524 0.05579 0.05604 0.07162 0.07303 0.08025 0.08687 0.09711 0.10489 0.10782 0.11178 0.11941 0.12518 0.12842 0.13526 0.13750 0.15314 0.15819 0.15975 0.15996 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16026 0.16039 0.16074 0.16535 0.20017 0.21407 0.21967 0.22001 0.22124 0.22201 0.23272 0.23744 0.24001 0.24996 0.25076 0.26491 0.27449 0.28921 0.29639 0.29985 0.30157 0.31027 0.31809 0.32170 0.32180 0.32282 0.32318 0.32510 0.32775 0.33388 0.33439 0.33563 0.33767 0.33789 0.33883 0.33970 0.33994 0.34063 0.34152 0.34213 0.34264 0.34698 0.34899 0.35040 0.35427 0.41396 0.41830 0.43768 0.45028 0.45777 0.45978 0.49524 0.57393 0.93734 RFO step: Lambda=-1.64598705D-07. 1 2 3 0.00212173 0.00000297 0.00000000 0.00000143 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.09904 3.08177 3.50300 3.56591 2.80126 2.79898 2.92897 2.09758 2.09224 2.93606 2.09696 2.09773 2.91651 2.09688 2.09258 2.91823 2.08812 2.08770 2.65346 2.65116 2.08899 2.08867 2.08792 2.09173 2.08744 2.09212 2.66742 2.06802 2.67065 2.06925 2.68646 2.68261 2.86825 2.07138 2.07133 2.09252 2.08582 2.08567 2.09558 1.99889 1.84942 1.83046 1.90408 1.75468 2.00586 2.00350 2.14014 2.08007 1.83397 1.85118 1.91223 1.90626 1.86888 2.08669 1.87598 1.83157 1.89208 1.91275 1.85121 1.99017 1.85449 1.92430 1.90916 1.92853 1.85049 1.92704 1.90212 1.92544 1.92572 1.91495 1.86770 2.06715 2.06192 2.15275 1.93457 1.93491 1.95207 1.88700 1.86907 1.88342 1.94067 1.93586 1.94643 1.87810 1.88002 1.87984 2.05550 2.10565 2.12194 2.05599 2.09384 2.13305 2.07179 2.10462 2.10674 2.11537 2.08246 2.08533 2.11480 2.08205 2.08631 1.93422 1.94708 1.94744 1.87201 1.87241 1.88726 1.83214 -0.79281 -0.50159 -3.12654 -2.47705 1.18119 -2.96231 0.12500 -0.68327 2.40404 1.23524 -1.96063 -1.56451 2.56835 0.59246 1.01562 -1.13471 -3.11060 1.23829 -0.92602 -2.89134 -1.34252 2.77635 0.81103 1.10077 -3.07812 -1.08038 -3.07103 -0.96673 1.03101 -1.02903 1.07527 3.07301 -3.10140 -0.98359 1.06216 -0.94488 1.17293 -3.06451 1.06826 -3.09712 -1.05137 0.99289 3.08864 -1.09161 -1.08057 1.01518 3.11811 -3.11140 -1.01565 1.08728 1.04867 3.13788 -1.05006 -1.05507 1.03414 3.12938 -3.10868 -1.01947 1.07577 3.10180 -0.02536 0.01751 -3.10965 -3.10135 0.01463 -0.01689 3.09909 -0.00308 -3.13780 3.12394 -0.01078 0.00182 3.13625 -3.11354 0.02089 -0.01088 3.12383 3.12174 -0.02673 0.01153 -3.12289 -3.12109 0.02768 -1.55559 0.52908 2.64219 1.57686 -2.62165 -0.50855 0.00002 0.00007 -0.00012 0.00008 0.00007 0.00009 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 0.00004 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00005 0.00001 0.00001 0.00002 -0.00006 0.00005 0.00000 -0.00006 0.00006 -0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00033 -0.00018 -0.00026 -0.00023 -0.00030 -0.00039 -0.00036 -0.00040 -0.00075 -0.00001 -0.00036 0.00036 0.00062 -0.00003 0.00023 -0.00006 -0.00004 0.00029 0.00031 0.00014 0.00011 -0.00012 -0.00016 0.00017 0.00015 0.00012 0.00010 -0.00022 -0.00018 -0.00016 -0.00013 0.00152 0.00150 0.00146 0.00147 0.00144 0.00141 3.09917 3.08188 3.50357 3.56636 2.80173 2.79950 2.92886 2.09754 2.09220 2.93607 2.09698 2.09766 2.91646 2.09698 2.09248 2.91819 2.08809 2.08767 2.65346 2.65115 2.08907 2.08872 2.08790 2.09178 2.08749 2.09215 2.66753 2.06799 2.67076 2.06923 2.68648 2.68265 2.86832 2.07140 2.07134 2.09255 2.08587 2.08569 2.09494 2.00009 1.84950 1.83026 1.90436 1.75389 2.00557 2.00291 2.13944 2.08081 1.83332 1.85092 1.91239 1.90611 1.86896 2.08691 1.87574 1.83141 1.89210 1.91286 1.85123 1.99038 1.85429 1.92448 1.90897 1.92861 1.85036 1.92709 1.90204 1.92538 1.92567 1.91498 1.86781 2.06704 2.06185 2.15290 1.93441 1.93488 1.95243 1.88693 1.86898 1.88340 1.94068 1.93585 1.94659 1.87803 1.87997 1.87978 2.05541 2.10568 2.12201 2.05590 2.09385 2.13314 2.07183 2.10459 2.10673 2.11537 2.08250 2.08530 2.11479 2.08214 2.08624 1.93429 1.94709 1.94748 1.87195 1.87240 1.88720 1.82956 -0.79240 -0.50410 -3.12606 -2.47952 1.18171 -2.96460 0.12235 -0.68611 2.40084 1.23193 -1.96431 -1.56271 2.56998 0.59438 1.01422 -1.13628 -3.11188 1.23696 -0.92733 -2.89251 -1.34074 2.77815 0.81297 1.10073 -3.07841 -1.08084 -3.07127 -0.96722 1.03035 -1.02915 1.07490 3.07247 -3.10104 -0.98331 1.06250 -0.94467 1.17306 -3.06432 1.06857 -3.09689 -1.05108 0.99152 3.08705 -1.09299 -1.08169 1.01384 3.11698 -3.11230 -1.01677 1.08637 1.04840 3.13752 -1.05039 -1.05525 1.03388 3.12915 -3.10898 -1.01986 1.07541 3.10140 -0.02611 0.01749 -3.11001 -3.10098 0.01525 -0.01692 3.09932 -0.00314 -3.13784 3.12423 -0.01047 0.00196 3.13636 -3.11367 0.02073 -0.01071 3.12398 3.12187 -0.02663 0.01131 -3.12307 -3.12125 0.02755 -1.55406 0.53058 2.64365 1.57833 -2.62021 -0.50714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000020 0.009439 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.109620e-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 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 4 9 5 6 7 18 19 8 20 21 10 22 23 11 24 25 12 13 26 27 28 29 30 31 15 32 16 33 15 16 17 34 35 36 37 38 1.6399 1.6308 1.8537 1.887 1.4824 1.4812 1.5499 1.11 1.1072 1.5537 1.1097 1.1101 1.5433 1.1096 1.1073 1.5443 1.105 1.1048 1.4041 1.4029 1.1054 1.1053 1.1049 1.1069 1.1046 1.1071 1.4115 1.0943 1.4132 1.095 1.4216 1.4196 1.5178 1.0961 1.0961 1.1073 1.1038 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 5 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 6 6 6 11 11 24 1 1 12 7 7 7 26 26 27 8 8 8 29 29 30 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 36 36 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 9 4 9 9 5 6 6 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 16 17 17 14 34 34 14 35 35 36 37 38 37 38 38 120.0676 114.5277 105.9642 104.8774 109.0958 100.5358 114.9272 114.7921 122.6212 119.1793 105.079 106.0649 109.5625 109.2204 107.0787 119.5584 107.4856 104.9413 108.4084 109.5923 106.0663 114.0281 106.2546 110.2543 109.3867 110.4968 106.0252 110.4115 108.9832 110.3195 110.3356 109.7186 107.0111 118.439 118.1395 123.3432 110.8428 110.8621 111.8456 108.1171 107.0899 107.9119 111.1921 110.9168 111.5223 107.6072 107.7171 107.7069 117.7714 120.645 121.5783 117.7997 119.9683 122.215 118.7046 120.586 120.7074 121.202 119.3162 119.4807 121.1689 119.2928 119.537 110.8228 111.5592 111.5801 107.2582 107.2811 108.1318 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 13 13 1 1 12 12 9 9 32 32 9 9 33 33 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 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 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 5 6 5 6 5 6 12 13 12 13 12 13 7 18 19 7 18 19 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 36 37 38 36 37 104.9737 -45.4248 -28.739 -179.1375 -141.9244 67.6771 -169.7278 7.1622 -39.1484 137.7416 70.7741 -112.3358 -89.6399 147.1556 33.9454 58.1905 -65.014 -178.2242 70.9491 -53.0569 -165.6619 -76.9207 159.0734 46.4684 63.0694 -176.3633 -61.901 -175.9569 -55.3897 59.0726 -58.9588 61.6085 176.0708 -177.697 -56.3555 60.8573 -54.1378 67.2037 -175.5836 61.2067 -177.4517 -60.239 56.8883 176.9659 -62.5447 -61.9123 58.1653 178.6547 -178.2704 -58.1927 62.2966 60.0844 179.7873 -60.1642 -60.451 59.2519 179.3003 -178.1143 -58.4114 61.6371 177.72 -1.453 1.003 -178.1701 -177.694 0.8382 -0.9677 177.5645 -0.1763 -179.7827 178.9886 -0.6178 0.1043 179.6941 -178.3928 1.1971 -0.6235 178.9822 178.8627 -1.5315 0.6605 -178.9284 -178.8251 1.586 -89.1285 30.3143 151.3861 90.3474 -150.2098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 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6.834723 6.896786 6.827515 8.093338 6.823040 9.426563 7.819096 4.320040 9.695453 8.047091 3.856965 3.857819 1.517813 2.553544 2.553334 0.000000 3.676500 4.845573 3.842657 2.070168 1.109991 2.859767 2.187813 3.903563 4.657024 3.539065 5.050564 4.727039 5.796756 6.893445 5.940547 6.815312 8.241107 0.000000 2.755984 3.999437 2.314360 2.081241 1.107168 3.469172 2.181284 4.368829 4.107101 2.833067 5.789679 4.261918 5.355829 6.631439 5.635148 6.494823 8.072329 1.783185 0.000000 2.920460 3.432444 4.355187 2.100684 3.461058 1.109666 4.336795 2.175828 2.809756 4.874584 2.717453 3.525585 3.116865 4.540989 4.324147 4.003343 5.824451 3.671127 4.161111 0.000000 3.735664 4.424824 4.824314 2.067349 2.729723 1.110072 3.419125 2.191556 4.171187 4.426805 2.793589 4.605116 4.792594 6.034041 5.537248 5.694178 7.283904 2.551731 3.708066 1.773534 0.000000 4.589008 5.230807 4.463168 3.497848 2.143914 4.257807 1.109619 4.519581 6.176295 2.179473 5.823737 6.556196 7.218563 8.781657 7.908049 8.461222 10.230317 2.438390 2.473732 5.298306 4.206180 0.000000 4.259135 4.598876 4.766415 2.922698 2.194737 3.074011 1.107343 2.967967 5.720717 2.192027 4.143842 6.336602 6.515163 8.254882 7.607591 7.757194 9.680648 2.523714 3.101462 4.182188 3.026708 1.770839 0.000000 3.124683 2.454270 4.570880 2.872238 3.812076 2.179884 3.799967 1.104984 4.034430 3.635092 2.189002 5.224395 4.071168 6.283066 6.228780 5.311576 7.648045 4.496797 4.541452 2.543922 3.097057 4.903389 3.526628 0.000000 3.980924 3.789894 5.123649 2.924288 3.263178 2.196949 2.821808 1.104764 5.125511 3.135246 2.180937 6.055489 5.486890 7.451563 7.158193 6.691226 8.817789 3.716433 4.238385 3.096907 2.534856 3.802362 2.119387 1.776449 0.000000 3.488408 3.678096 3.132610 3.543084 2.840249 4.558241 2.194998 4.584564 5.358914 1.105447 6.103460 6.033906 6.256767 8.150133 7.436339 7.617998 9.664836 3.833675 2.629951 5.385265 5.095586 2.541197 3.112598 4.362976 4.127787 0.000000 4.621769 4.439935 4.726301 4.250841 3.547650 4.782921 2.195114 4.318665 6.460282 1.105278 5.653959 7.278296 7.174274 9.238522 8.649455 8.564834 10.745810 4.366192 3.827602 5.758039 5.186976 2.517183 2.533290 4.225588 3.519934 1.789841 0.000000 3.038788 2.681497 3.550367 2.991241 2.898679 3.491566 2.207198 3.067530 4.830026 1.104878 4.531727 5.804605 5.427972 7.585950 7.126436 6.828280 9.088325 3.913813 3.243667 4.303056 4.195492 3.112721 2.573823 2.713635 2.660848 1.777816 1.787055 0.000000 4.869280 4.557283 6.445945 4.204741 5.330276 2.805000 5.605683 2.201316 4.888611 5.924542 1.106895 5.836520 4.564537 6.171021 6.403554 5.285358 7.218661 5.563142 6.218948 2.515820 3.166337 6.621170 5.031558 2.550567 3.108260 6.717212 6.481291 5.160031 0.000000 5.536609 4.946282 7.005571 4.791600 5.572652 3.513241 5.342442 2.196121 6.078097 5.498918 1.104628 7.132348 5.871264 7.762295 7.898698 6.796357 8.899790 5.892927 6.538582 3.743087 3.807130 6.307809 4.574235 2.537642 2.522794 6.455169 5.762569 4.772208 1.784694 0.000000 5.456491 5.400310 6.845019 4.232721 4.942914 2.810747 4.988652 2.205637 5.818376 5.631635 1.107103 6.583328 5.863040 7.352898 7.303122 6.670057 8.443348 4.939633 5.992084 3.067554 2.603647 5.844844 4.162025 3.117339 2.553765 6.565994 6.046736 5.135731 1.787945 1.785997 0.000000 2.949434 4.465904 2.887469 3.285745 3.987841 4.217777 5.464498 5.577020 2.176171 5.907180 6.580044 1.094347 3.454786 3.466844 2.192681 3.928999 4.744744 4.162610 3.618136 3.918831 4.606134 6.008944 6.051685 5.578840 6.144274 5.666765 7.010655 5.725689 6.383305 7.545329 6.873158 0.000000 2.928623 2.503933 4.279027 4.037732 5.420378 3.925678 6.184362 4.174375 2.168403 5.924375 4.750322 3.450637 1.094999 3.470674 3.928371 2.201418 4.752883 6.087068 5.610878 3.255058 4.930916 7.212807 6.370088 3.500034 5.116569 6.064373 6.809066 5.023776 4.187855 5.303813 5.614475 4.339684 0.000000 5.007945 6.207892 5.221772 5.400077 6.333746 5.861267 7.824205 7.198079 3.406583 8.288766 7.813601 2.170036 3.930178 2.180874 1.096125 3.438219 2.756147 6.348720 6.104491 5.151729 6.166609 8.421495 8.259205 7.193476 7.987010 8.114594 9.389798 7.959557 7.294171 8.808669 8.068006 2.521430 5.024314 0.000000 5.003909 4.994095 6.112568 5.894145 7.328372 5.657905 8.350954 6.178315 3.406841 8.310212 6.349470 3.931009 2.171299 2.179632 3.438900 1.096099 2.757663 7.754516 7.469157 4.667702 6.415235 9.327339 8.502000 5.737306 7.230613 8.407412 9.249476 7.479112 5.474079 6.984711 7.025830 5.024953 2.533532 4.345673 0.000000 6.677946 7.326828 7.491504 7.032351 8.310847 6.843308 9.645293 7.849506 4.814826 10.045020 7.897266 4.346159 4.353277 2.173661 3.077754 3.086514 1.107313 8.342364 8.407628 5.801529 7.173231 10.448644 9.792545 7.804092 8.865433 10.115331 11.079976 9.446090 7.024270 8.771707 8.181450 5.193572 5.213135 3.184469 3.201613 0.000000 6.692526 7.474048 7.151061 7.333556 8.488113 7.495230 9.891749 8.600774 4.840626 10.193860 8.930513 4.109252 4.613790 2.180206 2.718059 3.425173 1.103769 8.591232 8.350154 6.560191 7.907598 10.617951 10.229781 8.451553 9.551632 10.069652 11.271171 9.668303 8.158050 9.823089 9.286674 4.826981 5.576184 2.512059 3.747562 1.780354 0.000000 6.693012 7.092509 7.440012 7.485778 8.809074 7.425132 10.065319 8.262913 4.842098 10.201238 8.431586 4.616926 4.109106 2.180404 3.429801 2.714809 1.103689 9.049576 8.794439 6.403084 7.981225 10.923041 10.307527 7.976980 9.295618 10.169980 11.223390 9.509501 7.540912 9.192820 8.922064 5.575314 4.833874 3.752570 2.506363 1.780551 1.787362 0.000000 0.6839781 0.2479559 0.2168264 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= 213 213 214 214 214 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9923 LenP2D= 31185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1109.32080245458 -1109.32044900559 0.000353448994 -1109.74418019220 -0.423731186612 -1109.85159115130 -0.107410959099 -1109.97217048533 -0.120579334026 -1109.97594897294 -0.003778487614 -1109.97716615847 -0.001217185530 -1109.97761884623 -0.000452687760 -1109.97762600580 -0.000007159569 -1109.97769613023 -0.000070124436 -1109.97769583373 0.000000296502 -1109.97769667691 -0.000000843179 -1109.97769682198 -0.000000145066 -1109.97769683548 -0.000000013504 -1109.97769683672 -0.000000001241 -1109.97769683694 -0.000000000218 -1109.97769683692 0.000000000019 -1109.97769683693 -0.000000000009 -1109.97769684 18 1.107021240896e+03 -5.539004356053e+03 1.854055328497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12050635e+00 -1.08278753e+00 -1.53736579e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028497561 -0.036352207 -0.103284473 -0.072610175 -0.109948684 0.119656387 0.010282399 0.173629538 0.038710230 -0.023325523 -0.000118946 -0.045857051 0.004759605 0.012904519 -0.005071428 0.008905524 -0.000335423 0.001179445 -0.007943321 -0.001929071 -0.006056725 -0.007004971 -0.002783185 0.010287169 0.052680905 -0.023470558 -0.011470758 -0.000219712 -0.003404195 0.010661816 -0.002973564 -0.004532170 0.000271615 -0.004531858 0.015970256 -0.006327867 -0.014205193 -0.009917501 0.007938669 0.005951374 -0.003476729 0.000546213 -0.000832098 0.001485425 0.000433582 0.002301314 0.000495469 -0.000049806 0.012614203 -0.004442323 -0.001830088 0.003777869 -0.002852640 0.003418892 -0.002798226 -0.007009298 -0.001530119 -0.003520391 -0.000713345 0.000391433 0.001711634 0.003289088 0.004593962 0.001581021 0.001950549 -0.001297887 -0.001142277 0.010022760 -0.000925196 0.000387831 0.000572954 -0.006629451 0.006412253 -0.007292372 -0.001892650 0.002150859 0.004565633 -0.000098834 -0.007479075 0.000101977 0.001409859 0.000946119 -0.000089487 0.000348444 0.006819392 -0.002548651 -0.000179756 -0.003351022 -0.003402409 0.002402839 -0.002062279 0.000530265 -0.007259778 -0.001764238 0.000267913 0.000586006 -0.000774979 0.002236297 -0.000390007 0.003464873 0.002593657 -0.002129820 0.001636821 -0.004189566 0.001765915 0.000791450 -0.002294335 -0.003663726 0.001288331 0.003250597 -0.001049674 -0.000422434 -0.002763803 0.002392615 0.173629538 0.027256037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.05253427890 -1110.05256264924 -0.000028370332 -1110.05254766216 0.000014987073 -1110.05256329093 -0.000015628768 -1110.05256403659 -0.000000745654 -1110.05256408956 -0.000000052973 -1110.05256409977 -0.000000010209 -1110.05256410021 -0.000000000444 -1110.05256410028 -0.000000000071 -1110.05256410027 0.000000000014 -1110.05256410 10 1.105306465910e+03 -5.427880472438e+03 1.799904010544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22734 0.97838 1.00446 1.14070 0.59628 1.79781 1.79663 1.79553 0.20967 0.20799 0.20978 0.70303 0.70665 0.67547 0.53034 0.28951 0.44966 1.13285 0.85892 0.97698 1.01445 1.18967 1.04873 1.02523 0.48148 0.41427 0.39329 1.13286 0.85889 0.97898 1.01798 1.23257 0.81821 1.21171 0.50894 0.28973 0.48888 1.15958 0.83075 0.83429 0.79248 1.11545 0.94940 0.88320 0.38341 0.11814 0.27356 1.17435 0.81423 0.73402 0.63235 0.85170 0.84136 0.92949 0.07523 0.14362 0.19852 1.17436 0.81422 0.73419 0.62579 0.93047 0.79259 0.89681 0.15648 0.04321 0.16462 1.17431 0.81428 0.72700 0.60518 0.85797 0.91903 0.87506 0.10232 0.16998 0.08961 1.17428 0.81426 0.72562 0.61284 0.89064 0.85276 0.91886 0.14216 0.04708 0.16668 1.17445 0.81389 0.74943 0.57064 0.79176 0.90898 0.87020 -0.00242 0.02173 0.13210 1.17423 0.81440 0.72257 0.69933 0.92028 0.93286 0.85807 0.20393 0.24072 0.11589 1.17425 0.81438 0.72319 0.69267 0.91888 0.87639 0.90662 0.22963 0.14470 0.20347 1.17439 0.81403 0.75688 0.53131 0.89297 0.91824 0.79972 0.00492 0.19407 0.14280 1.17439 0.81403 0.75518 0.54666 0.91389 0.88139 0.81754 0.06857 0.08364 0.21560 1.17446 0.81405 0.76248 0.38945 0.88707 0.87868 0.79367 -0.09265 -0.12956 0.07276 1.17440 0.81406 0.75330 0.55127 0.90018 0.89073 0.81806 0.13417 0.09947 0.22950 1.17440 0.81406 0.75272 0.55238 0.89013 0.90155 0.81763 0.07708 0.20386 0.18476 1.17419 0.81433 0.72358 0.73256 0.87596 0.92959 0.92886 0.15296 0.23561 0.23228 0.51083 0.26318 0.50578 0.23129 0.51295 0.26147 0.50982 0.26887 0.51200 0.28692 0.51627 0.29016 0.50864 0.24398 0.51649 0.27603 0.50845 0.26367 0.51115 0.28047 0.50884 0.24356 0.51027 0.28138 0.51013 0.26415 0.51051 0.28517 0.50880 0.21621 0.50577 0.20051 0.51447 0.24335 0.51447 0.24255 0.50581 0.25339 0.50932 0.25977 0.50937 0.25956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.939704 -0.535878 -0.538766 -0.340245 -0.394871 -0.332743 -0.334752 -0.345190 -0.030763 -0.682286 -0.684174 -0.229338 -0.270895 0.449595 -0.365151 -0.368559 -0.799907 0.225980 0.262927 0.225578 0.221313 0.201077 0.193570 0.247381 0.207484 0.227878 0.208386 0.247597 0.208353 0.225719 0.204312 0.274994 0.293724 0.242178 0.242976 0.240798 0.230919 0.231071 0.00000 9.93946644e-01 -1.01747492e+00 -1.86489549e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5264 -2.5862 -4.7401 5.9615 -92.4600 -112.8325 -117.4008 -4.1235 3.5833 -7.2294 15.1044 -5.2680 -9.8364 -4.1235 3.5833 -7.2294 101.3899 -80.4773 23.7832 22.0688 -25.9857 -11.3062 18.4059 -24.0763 1.9578 -4.6116 -4650.4631 -1649.8943 -817.1044 275.5616 -140.9326 328.0356 -165.9325 -48.3185 -108.7693 -1033.7041 -970.0632 -405.8542 -64.8039 -17.2199 111.9023 0 -1110.0525641 4.586E-9 4.12E-5 11.2297721,-3.9166572,-7.3131149,-3.065743,2.6640898,-5.3748729 C01 [X(C13H21N1O2S1)] 0.9939466 -1.0174749 -1.8648955 @ -0.000143579 -0.000077751 -0.000140113 -0.000001289 0.000004074 0.000045909 -0.000001716 0.000056760 0.000045241 0.000217358 0.000116565 0.000138313 -0.000128440 0.000032683 -0.000035104 -0.000070063 -0.000083555 -0.000044072 0.000034712 -0.000015447 0.000031225 -0.000008655 -0.000002201 0.000017417 0.000065233 -0.000044901 -0.000029406 0.000001553 -0.000027869 -0.000031280 -0.000005162 0.000032355 -0.000003351 -0.000032714 0.000038583 -0.000006913 -0.000025611 -0.000005476 0.000030723 0.000001787 0.000006207 -0.000002545 0.000017573 -0.000004402 -0.000012744 0.000010809 -0.000015719 -0.000001650 -0.000002131 -0.000001041 -0.000002298 0.000020800 -0.000021364 0.000016731 -0.000013336 -0.000016609 0.000015927 0.000011101 -0.000002301 -0.000003078 0.000013837 0.000012446 0.000020081 -0.000017732 0.000027081 -0.000003782 0.000002768 0.000029159 0.000020181 0.000009393 0.000000075 -0.000019315 0.000010188 0.000000816 -0.000010075 0.000008087 0.000007514 0.000008854 -0.000015709 -0.000010270 0.000012850 -0.000002239 -0.000011310 0.000019460 0.000013367 -0.000008618 -0.000010065 -0.000005006 -0.000011545 -0.000005065 -0.000002917 -0.000005402 -0.000019720 -0.000006577 -0.000003543 0.000004465 0.000001322 -0.000000871 -0.000009574 0.000006365 0.000007562 -0.000000805 0.000011025 -0.000008695 -0.000011351 0.000007076 0.000004601 -0.000017774 0.000011459 0.000009769 -0.000002074 0.000007062 -0.000007358 -0.000005224 234.2095999999999 AuxInfo=1/0/N:10,11,17,7,8,15,16,12,13,5,6,14,9,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000208847 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:10,11,17,7,8,15,16,12,13,5,6,14,9,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2658.inp" -scrdir="/scratch/" chk=000208847-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 000208847 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000073 0.117630 0.028015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.942083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.6174158187 220 504 220 69 69 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:10,11,17,7,8,15,16,12,13,5,6,14,9,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639943 0.000000 1.630801 2.833515 0.000000 1.853707 2.941026 2.765516 0.000000 2.819559 3.879483 2.994900 1.482366 0.000000 2.816504 3.343016 4.111309 1.481158 2.599706 0.000000 3.707392 4.230681 3.895073 2.615355 1.549943 3.290623 0.000000 3.510549 3.301429 4.893205 2.622649 3.450246 1.553698 3.467728 0.000000 1.886999 2.820003 2.869452 2.876837 4.140938 3.362477 5.316494 4.334316 0.000000 3.562999 3.595131 3.677639 3.228909 2.594670 3.942948 1.543349 3.740842 5.402860 0.000000 4.832010 4.525724 6.313508 3.930649 4.815687 2.544070 4.844551 1.544260 5.241461 5.206740 0.000000 2.838313 4.108769 3.239026 3.426778 4.459035 4.071987 5.859739 5.326918 1.404148 6.180781 6.191320 0.000000 2.833028 3.023891 4.028282 3.860524 5.253151 3.903176 6.258164 4.539156 1.402932 6.195984 5.150097 2.470911 0.000000 4.688647 5.369167 5.427599 5.380914 6.657880 5.478784 7.961920 6.489233 2.802396 8.185932 6.895569 2.468308 2.467621 0.000000 4.149574 5.219184 4.593567 4.695972 5.787179 5.086344 7.206332 6.320906 2.410619 7.558564 6.946075 1.411538 2.834097 1.421612 0.000000 4.147632 4.427157 5.175767 5.019612 6.414253 4.955515 7.532207 5.682126 2.411406 7.572630 6.048728 2.834964 1.413250 1.419575 2.444324 0.000000 6.206452 6.834723 6.896786 6.827515 8.093338 6.823040 9.426563 7.819096 4.320040 9.695453 8.047090 3.856966 3.857819 1.517813 2.553545 2.553333 0.000000 3.676500 4.845572 3.842658 2.070168 1.109991 2.859766 2.187813 3.903562 4.657024 3.539065 5.050563 4.727038 5.796756 6.893444 5.940546 6.815311 8.241106 0.000000 2.755984 3.999437 2.314361 2.081241 1.107167 3.469172 2.181283 4.368828 4.107101 2.833066 5.789679 4.261918 5.355830 6.631439 5.635148 6.494823 8.072329 1.783184 0.000000 2.920459 3.432444 4.355187 2.100683 3.461058 1.109665 4.336796 2.175828 2.809755 4.874585 2.717454 3.525585 3.116865 4.540989 4.324147 4.003343 5.824451 3.671126 4.161110 0.000000 3.735663 4.424824 4.824314 2.067350 2.729722 1.110072 3.419125 2.191556 4.171187 4.426806 2.793590 4.605116 4.792595 6.034041 5.537248 5.694178 7.283904 2.551730 3.708066 1.773535 0.000000 4.589008 5.230808 4.463168 3.497848 2.143914 4.257807 1.109619 4.519581 6.176295 2.179473 5.823738 6.556195 7.218563 8.781657 7.908048 8.461222 10.230317 2.438390 2.473731 5.298306 4.206180 0.000000 4.259135 4.598876 4.766415 2.922698 2.194737 3.074011 1.107344 2.967966 5.720717 2.192027 4.143842 6.336602 6.515163 8.254883 7.607591 7.757194 9.680648 2.523714 3.101462 4.182188 3.026708 1.770839 0.000000 3.124683 2.454270 4.570880 2.872239 3.812076 2.179885 3.799967 1.104985 4.034430 3.635093 2.189002 5.224394 4.071168 6.283066 6.228780 5.311576 7.648045 4.496797 4.541452 2.543923 3.097057 4.903389 3.526629 0.000000 3.980924 3.789894 5.123648 2.924288 3.263178 2.196949 2.821808 1.104764 5.125510 3.135247 2.180937 6.055488 5.486890 7.451563 7.158193 6.691226 8.817789 3.716433 4.238384 3.096907 2.534856 3.802362 2.119387 1.776449 0.000000 3.488408 3.678095 3.132610 3.543084 2.840250 4.558241 2.194998 4.584563 5.358914 1.105447 6.103460 6.033905 6.256767 8.150133 7.436338 7.617999 9.664836 3.833675 2.629951 5.385264 5.095586 2.541197 3.112598 4.362976 4.127787 0.000000 4.621769 4.439936 4.726301 4.250841 3.547650 4.782921 2.195114 4.318664 6.460282 1.105278 5.653959 7.278296 7.174274 9.238522 8.649454 8.564834 10.745810 4.366192 3.827602 5.758039 5.186977 2.517183 2.533289 4.225588 3.519933 1.789841 0.000000 3.038788 2.681497 3.550367 2.991241 2.898679 3.491566 2.207198 3.067530 4.830026 1.104878 4.531727 5.804605 5.427972 7.585951 7.126436 6.828281 9.088325 3.913813 3.243667 4.303056 4.195492 3.112721 2.573823 2.713635 2.660848 1.777816 1.787055 0.000000 4.869280 4.557283 6.445946 4.204741 5.330276 2.805000 5.605683 2.201316 4.888611 5.924542 1.106895 5.836521 4.564537 6.171021 6.403554 5.285359 7.218661 5.563141 6.218948 2.515821 3.166337 6.621170 5.031557 2.550567 3.108260 6.717212 6.481290 5.160031 0.000000 5.536609 4.946283 7.005572 4.791600 5.572652 3.513241 5.342443 2.196121 6.078097 5.498918 1.104628 7.132348 5.871264 7.762296 7.898698 6.796358 8.899790 5.892927 6.538582 3.743087 3.807130 6.307809 4.574235 2.537643 2.522794 6.455169 5.762569 4.772208 1.784694 0.000000 5.456491 5.400311 6.845020 4.232722 4.942914 2.810748 4.988653 2.205637 5.818376 5.631635 1.107104 6.583328 5.863040 7.352899 7.303122 6.670057 8.443348 4.939633 5.992083 3.067555 2.603647 5.844844 4.162025 3.117340 2.553765 6.565994 6.046736 5.135731 1.787945 1.785997 0.000000 2.949434 4.465903 2.887469 3.285744 3.987841 4.217777 5.464498 5.577020 2.176171 5.907180 6.580043 1.094347 3.454786 3.466845 2.192681 3.928999 4.744745 4.162609 3.618135 3.918830 4.606134 6.008943 6.051684 5.578840 6.144273 5.666765 7.010654 5.725689 6.383304 7.545329 6.873158 0.000000 2.928622 2.503932 4.279027 4.037731 5.420378 3.925678 6.184361 4.174375 2.168403 5.924374 4.750322 3.450636 1.094998 3.470675 3.928371 2.201419 4.752884 6.087067 5.610878 3.255057 4.930916 7.212806 6.370087 3.500033 5.116568 6.064372 6.809065 5.023776 4.187855 5.303813 5.614475 4.339684 0.000000 5.007945 6.207891 5.221772 5.400077 6.333747 5.861267 7.824206 7.198080 3.406584 8.288766 7.813601 2.170037 3.930178 2.180873 1.096125 3.438219 2.756147 6.348720 6.104492 5.151729 6.166609 8.421495 8.259205 7.193476 7.987011 8.114595 9.389798 7.959557 7.294172 8.808669 8.068006 2.521431 5.024314 0.000000 5.003909 4.994095 6.112568 5.894145 7.328372 5.657905 8.350955 6.178315 3.406841 8.310213 6.349470 3.931009 2.171299 2.179632 3.438900 1.096100 2.757663 7.754516 7.469158 4.667702 6.415235 9.327339 8.502001 5.737306 7.230613 8.407412 9.249477 7.479113 5.474079 6.984711 7.025831 5.024953 2.533533 4.345672 0.000000 6.677946 7.326828 7.491504 7.032351 8.310848 6.843308 9.645293 7.849506 4.814826 10.045021 7.897266 4.346159 4.353278 2.173661 3.077755 3.086514 1.107313 8.342364 8.407629 5.801529 7.173231 10.448644 9.792545 7.804092 8.865433 10.115331 11.079976 9.446090 7.024271 8.771707 8.181450 5.193572 5.213136 3.184469 3.201613 0.000000 6.692526 7.474048 7.151061 7.333556 8.488113 7.495230 9.891750 8.600774 4.840627 10.193860 8.930513 4.109253 4.613791 2.180205 2.718060 3.425173 1.103770 8.591232 8.350154 6.560191 7.907598 10.617951 10.229781 8.451553 9.551632 10.069653 11.271172 9.668303 8.158050 9.823090 9.286674 4.826981 5.576184 2.512058 3.747562 1.780354 0.000000 6.693012 7.092509 7.440012 7.485778 8.809075 7.425132 10.065319 8.262913 4.842099 10.201239 8.431586 4.616927 4.109106 2.180404 3.429802 2.714809 1.103689 9.049576 8.794440 6.403084 7.981226 10.923041 10.307527 7.976980 9.295619 10.169980 11.223391 9.509501 7.540913 9.192820 8.922065 5.575315 4.833875 3.752569 2.506363 1.780551 1.787362 0.000000 C13H21NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:10,11,17,7,8,15,16,12,13,5,6,14,9,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6839781 0.2479559 0.2168264 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= 11026 NPrTT= 54375 LenC2= 9923 LenP2D= 31185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1109.35298461845 -1108.90687766692 0.446106951527 -1108.89345098540 0.013426681523 -1109.36237452278 -0.468923537384 -1109.92356376446 -0.561189241674 -1109.87335946700 0.050204297454 -1109.93481433181 -0.061454864809 -1110.05159197593 -0.116777644118 -1110.05202950441 -0.000437528480 -1110.05251852488 -0.000489020472 -1110.05253959766 -0.000021072779 -1110.05254233887 -0.000002741211 -1110.05247160607 0.000070732805 -1110.05247193591 -0.000000329842 -1110.05247148081 0.000000455096 -1110.05247212602 -0.000000645210 -1110.05247217797 -0.000000051951 -1110.05247218020 -0.000000002231 -1110.05247218112 -0.000000000921 -1110.05247218119 -0.000000000070 -1110.05247218124 -0.000000000043 -1110.05247218 21 1.105306890381e+03 -5.427881218172e+03 1.799904439791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.24D+02 7.07D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.98D+02 4.14D+00. 114 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.88D-01 1.23D-01. 114 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.36D-04 1.17D-03. 59 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.41D-09 7.89D-06. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.29D-13 6.51D-08. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.54D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.733 -12.500 160.270 3.148 14.468 149.251 352.923 -28.583 323.570 9.362 57.724 339.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2671.400S 2017-11-13T00:11:09.000+01:00 -88.29222 -18.75657 -18.75419 -14.02911 -9.95601 -9.94038 -9.93753 -9.93440 -9.93259 -9.92947 -9.92695 -9.92657 -9.90818 -9.89218 -9.89008 -9.88668 -9.86940 -7.88278 -5.90250 -5.90128 -5.89989 -0.96455 -0.86838 -0.83682 -0.80643 -0.73178 -0.71213 -0.70024 -0.69283 -0.66072 -0.62810 -0.61981 -0.57423 -0.57183 -0.54233 -0.53525 -0.51125 -0.48118 -0.46064 -0.44105 -0.43071 -0.41860 -0.40765 -0.40083 -0.39864 -0.39396 -0.39129 -0.38763 -0.38010 -0.36892 -0.35646 -0.34908 -0.34293 -0.33811 -0.33522 -0.32399 -0.32166 -0.31162 -0.30070 -0.29638 -0.29556 -0.28074 -0.25131 -0.24833 -0.24471 -0.23531 -0.23095 -0.22907 -0.19237 -0.07960 -0.07174 -0.06026 -0.00848 0.00301 0.01931 0.07555 0.07861 0.08075 0.08864 0.09846 0.10090 0.10927 0.11420 0.12332 0.12748 0.13313 0.13948 0.14221 0.14610 0.14962 0.15273 0.16394 0.16693 0.17047 0.17387 0.17636 0.18265 0.18643 0.19211 0.19885 0.20380 0.20510 0.21948 0.22403 0.23215 0.23457 0.24181 0.25031 0.26503 0.26926 0.27403 0.27810 0.29324 0.29941 0.30084 0.30471 0.31322 0.31749 0.32138 0.33164 0.33468 0.34044 0.34700 0.35705 0.36398 0.37144 0.37606 0.38568 0.39165 0.39499 0.40192 0.40678 0.41122 0.42116 0.43466 0.44271 0.44760 0.46613 0.47651 0.49091 0.50676 0.52166 0.53792 0.55838 0.58182 0.60176 0.60605 0.61172 0.62599 0.64824 0.65811 0.69429 0.69834 0.73274 0.73848 0.73983 0.79096 0.79257 0.79834 0.82277 0.84516 0.87469 0.88390 0.88818 0.91097 0.91884 0.93310 0.93871 0.95928 0.97436 0.99559 1.00837 1.01866 1.02936 1.04097 1.04778 1.06564 1.07372 1.08018 1.08427 1.11364 1.12583 1.13078 1.15367 1.15545 1.16395 1.17300 1.22071 1.23476 1.25639 1.26230 1.26945 1.32453 1.33456 1.39541 1.43296 1.47083 1.50461 1.59438 5.09614 5.16087 5.18686 7.43086 22.28145 22.47980 22.51242 22.52210 22.55545 22.59590 22.59688 22.63093 22.63805 22.66110 22.67760 22.68555 22.76169 31.47525 41.45453 41.46246 191.67597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.940179 -0.536028 -0.538969 -0.340379 -0.394968 -0.332701 -0.334695 -0.345224 -0.030681 -0.682099 -0.684152 -0.229340 -0.270828 0.449472 -0.365073 -0.368604 -0.799936 0.226019 0.262937 0.225558 0.221311 0.201059 0.193548 0.247393 0.207489 0.227808 0.208372 0.247519 0.208343 0.225708 0.204314 0.274954 0.293690 0.242163 0.243007 0.240815 0.230934 0.231084 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 S O O N C C C C C C C C C C C C C 0.940179 -0.536028 -0.538969 -0.340379 0.093989 0.114169 0.059912 0.109657 -0.030681 0.001601 -0.045787 0.045614 0.022862 0.449472 -0.122910 -0.125597 -0.097103 0.00000 -1.13387986e+00 1.34464634e+00 -1.55139998e+00 2.33733485e+02 -1.24996104e+01 1.60270290e+02 3.14804432e+00 1.44681335e+01 1.49250949e+02 -11.6533 -7.3834 -1.4446 -0.0015 -0.0013 0.0017 19.3936 25.4994 33.2047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0237 25.0509 33.1265 44.4665 57.6170 71.7724 85.8346 111.4372 121.9187 142.0913 155.6672 182.9364 202.6152 221.7627 225.0236 231.8894 251.7520 265.7320 294.3018 300.0571 319.6677 370.6046 379.8956 396.4204 406.7536 441.0111 480.6663 508.6357 579.8465 613.9849 623.0590 709.1339 733.0355 758.6465 773.7762 795.2789 815.1715 822.0306 843.3784 851.7096 869.7355 881.6611 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