Gaussian 09 GINC-KIMIK2034 CBGUSER 000078460 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.19829999999985 1 1 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6330.inp" -scrdir="/scratch/" chk=000078460.chk nprocshared=4 mem=7GB #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 000078460 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 16 16 16 14 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 31.9720718 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 3 4 8 31 6 9 11 7 18 19 8 20 21 22 23 10 12 13 15 14 24 16 25 14 26 27 17 28 17 29 30 1.6311 1.4518 1.4519 1.7646 0.9861 1.4682 1.3465 1.3396 1.5232 1.0922 1.0985 1.5197 1.0971 1.0962 1.0946 1.095 1.4125 1.3984 1.4014 1.4038 1.385 1.0841 1.3942 1.0835 1.3907 1.0874 1.0848 1.3965 1.0877 1.3945 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 9 5 5 5 7 7 18 6 6 6 8 8 20 1 1 1 7 7 22 5 5 10 9 9 13 5 5 14 9 9 16 10 10 14 11 11 13 10 10 17 12 12 17 15 15 16 1 1 1 1 1 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 8 4 8 8 31 9 11 11 7 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 12 12 13 15 15 14 24 24 16 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 108.7457 108.7065 97.4966 121.4844 108.9403 108.8056 115.4952 121.0907 115.8976 123.0116 109.2991 111.3971 107.8384 114.1236 109.7134 104.1905 111.1261 109.8909 110.1915 109.7748 109.8304 105.8944 111.37 107.6233 107.4366 111.2113 110.1182 108.9564 118.9921 120.5829 120.425 118.5453 118.85 122.6047 120.4344 118.1075 121.4564 119.9277 124.0342 116.0192 120.1694 120.6721 119.1585 118.8471 120.5924 120.5603 120.4037 120.5961 119.0003 120.1514 119.9913 119.8563 120.2422 119.861 119.8967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 6 6 11 11 6 6 9 9 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 12 12 5 5 10 10 9 9 15 15 9 9 13 13 5 5 24 24 9 9 25 25 10 10 26 26 10 10 28 28 12 12 29 29 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 31 31 31 7 22 23 7 22 23 7 22 23 7 18 19 7 18 19 10 12 10 12 14 24 14 24 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 13 15 13 15 16 25 16 25 14 26 14 26 17 28 17 28 13 27 13 27 17 29 17 29 11 27 11 27 16 30 16 30 15 30 15 30 41.3683 175.5708 -71.6097 172.8193 -65.0432 52.1527 59.9985 -177.864 -60.668 -74.4413 47.6962 164.8922 -90.0048 37.0308 150.777 89.9944 -142.9701 -29.2239 -179.9978 -0.0056 0.0032 179.9954 -179.9969 -0.4558 0.0022 179.5433 179.5386 -58.7585 57.5607 54.0631 175.7659 -67.9149 -62.4106 59.2922 175.6114 179.1888 59.1494 -61.7321 57.4183 -62.6212 176.4973 -58.6234 -178.6629 60.4556 -0.0103 179.9925 179.9975 0.0003 -179.9856 1.6567 0.0065 -178.3512 0.0123 -179.9635 -179.9906 0.0336 -0.0128 179.9752 179.9902 -0.0219 -0.0001 179.8793 -179.5257 0.3538 -0.0009 -179.6395 178.4847 -1.1539 -0.0072 -179.8867 179.969 0.0895 0.0185 179.917 -179.9697 -0.0712 -0.0116 -179.91 179.6275 -0.271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7976 LenP2D= 25927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.06D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00379 0.00546 0.00790 0.00955 0.01806 0.02009 0.02036 0.02086 0.02106 0.02119 0.02147 0.02157 0.02164 0.02179 0.02211 0.02245 0.02320 0.02377 0.02787 0.03754 0.04089 0.04427 0.04968 0.05273 0.06182 0.07179 0.07262 0.07629 0.08611 0.09376 0.10233 0.11679 0.12147 0.12793 0.14279 0.15100 0.15699 0.15992 0.15999 0.16009 0.16013 0.16087 0.16189 0.16317 0.18186 0.20983 0.22055 0.22116 0.22664 0.23257 0.23769 0.24752 0.25106 0.26011 0.30153 0.31149 0.33331 0.34013 0.34196 0.34330 0.34507 0.34689 0.34881 0.35092 0.35148 0.35245 0.35317 0.35455 0.35563 0.36024 0.36873 0.39652 0.41950 0.43902 0.44359 0.45084 0.46263 0.46658 0.46785 0.49701 0.49952 0.52840 0.56478 0.57080 0.66985 0.86645 RFO step: Lambda=-1.61302080D-07. 1 2 0.00094895 0.00000045 0.00000032 0.00000006 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 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 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 3.52739 3.06758 3.03838 3.68429 1.89101 2.83925 2.66924 2.57924 2.92747 2.08074 2.08379 2.88625 2.09367 2.08704 2.08181 2.07930 2.74322 2.69154 2.69508 2.70747 2.66175 2.06464 2.64767 2.07063 2.64667 2.06924 2.06268 2.63519 2.06918 2.70175 2.06825 2.06682 1.87312 1.93347 1.62023 2.10607 1.89886 1.96848 1.90567 2.10224 2.06358 2.11734 1.94885 1.89924 1.87550 1.94859 1.92507 1.86312 1.97295 1.91374 1.93112 1.86209 1.91216 1.86764 1.91037 1.79739 1.79113 1.97235 2.02225 1.94665 2.05694 2.12997 2.09626 2.08559 2.07599 2.12160 2.13019 2.03276 2.12019 2.07706 2.13564 2.07041 2.09838 2.08347 2.10133 2.07789 2.07710 2.12818 2.10161 2.07314 2.10843 2.12315 2.07334 2.08670 2.09229 2.10158 2.08931 -1.51346 0.81859 2.83777 1.55196 -2.62893 -0.60513 -0.35698 1.74532 -2.51407 -2.74230 -0.63999 1.38380 -1.39835 0.76040 2.77163 1.73625 -2.38819 -0.37696 -3.14010 -0.00424 0.00870 -3.13862 -3.13669 0.01425 -0.00216 -3.13440 3.12915 -1.07887 0.97718 0.99854 3.07371 -1.15343 -1.06990 1.00526 3.06131 -1.18662 3.10457 0.82742 2.99173 0.99974 -1.27741 0.97580 -1.01619 2.98984 -0.00888 3.13116 3.13833 -0.00482 -3.13118 0.02384 0.00456 -3.12361 0.00267 3.14140 -3.13733 0.00140 0.00141 -3.13902 3.14142 0.00098 -0.00440 -3.13871 3.12739 -0.00693 -0.00093 -3.14070 3.12774 -0.01202 0.00397 3.13806 -3.13473 -0.00063 0.00218 -3.14031 -3.14060 0.00010 -0.00248 3.14000 3.13727 -0.00344 -0.00005 0.00020 -0.00009 -0.00013 0.00000 0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 -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 -0.00013 -0.00006 0.00004 -0.00022 0.00001 0.00000 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00032 -0.00006 0.00001 -0.00015 -0.00012 -0.00002 0.00001 0.00000 -0.00014 0.00003 0.00003 -0.00004 0.00002 0.00010 0.00014 0.00002 0.00002 -0.00008 -0.00001 -0.00012 0.00007 -0.00001 0.00009 0.00002 -0.00002 -0.00014 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00021 -0.00031 -0.00033 -0.00029 -0.00024 -0.00036 -0.00039 -0.00034 -0.00046 -0.00017 -0.00011 -0.00023 0.00033 0.00021 0.00036 0.00022 0.00010 0.00025 -0.00027 -0.00029 -0.00016 -0.00018 0.00019 0.00017 0.00008 0.00006 -0.00048 -0.00047 -0.00059 -0.00039 -0.00039 -0.00050 -0.00051 -0.00051 -0.00062 0.00041 0.00037 0.00056 0.00035 0.00030 0.00050 0.00053 0.00049 0.00069 0.00012 0.00008 0.00014 0.00010 -0.00005 -0.00021 -0.00007 -0.00023 0.00001 0.00001 0.00005 0.00005 -0.00004 0.00000 -0.00008 -0.00004 0.00006 0.00000 0.00007 0.00001 -0.00002 -0.00006 0.00014 0.00010 -0.00010 -0.00004 -0.00010 -0.00004 -0.00004 0.00000 -0.00009 -0.00004 0.00007 0.00003 0.00011 0.00007 -0.00023 0.00019 -0.00015 -0.00056 0.00000 0.00011 0.00007 0.00008 -0.00004 -0.00003 -0.00008 0.00012 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00009 -0.00003 0.00004 0.00000 0.00000 0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00014 0.00010 -0.00001 -0.00028 0.00011 0.00028 0.00007 -0.00005 -0.00002 -0.00004 -0.00007 -0.00012 0.00000 0.00010 0.00014 0.00015 0.00004 -0.00027 -0.00003 0.00003 0.00010 0.00013 0.00030 -0.00012 -0.00006 -0.00016 -0.00004 -0.00003 -0.00004 0.00006 0.00004 -0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00008 0.00004 -0.00005 0.00001 -0.00002 0.00005 -0.00003 0.00010 0.00017 0.00036 -0.00016 0.00000 0.00002 -0.00012 0.00004 0.00006 0.00007 0.00022 0.00025 0.00108 0.00100 0.00107 0.00108 0.00100 0.00106 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 -0.00004 0.00003 -0.00004 -0.00002 0.00006 0.00004 0.00010 0.00018 0.00016 -0.00014 -0.00006 -0.00007 -0.00002 -0.00044 -0.00018 -0.00014 -0.00055 -0.00029 -0.00025 -0.00067 -0.00041 0.00003 0.00000 0.00003 0.00000 0.00005 0.00029 0.00005 0.00029 -0.00002 0.00005 0.00002 0.00009 -0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00006 0.00005 0.00013 -0.00006 -0.00009 -0.00029 -0.00032 0.00001 -0.00007 -0.00006 -0.00014 0.00002 -0.00006 -0.00006 -0.00014 0.00002 0.00011 0.00005 0.00014 -0.00036 0.00013 -0.00012 -0.00077 0.00001 0.00010 0.00011 0.00010 -0.00001 -0.00002 -0.00010 0.00008 0.00008 0.00001 -0.00001 0.00004 0.00002 -0.00008 -0.00003 0.00006 -0.00001 0.00000 0.00007 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00005 0.00015 0.00042 -0.00007 -0.00027 -0.00005 0.00016 0.00006 -0.00004 -0.00002 -0.00018 -0.00003 -0.00009 -0.00004 0.00012 0.00024 0.00029 0.00006 -0.00025 -0.00011 0.00002 -0.00001 0.00020 0.00028 -0.00003 -0.00003 -0.00018 -0.00017 -0.00005 -0.00002 0.00006 0.00005 -0.00001 -0.00004 0.00001 -0.00008 0.00007 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00011 0.00011 0.00008 -0.00008 0.00000 -0.00004 0.00008 -0.00004 -0.00011 -0.00014 0.00003 -0.00046 -0.00024 -0.00034 -0.00051 -0.00030 -0.00039 -0.00010 0.00011 0.00002 0.00141 0.00121 0.00143 0.00130 0.00110 0.00132 -0.00031 -0.00033 -0.00020 -0.00022 0.00022 0.00014 0.00011 0.00003 -0.00050 -0.00041 -0.00054 -0.00030 -0.00021 -0.00034 -0.00065 -0.00056 -0.00069 0.00039 -0.00007 0.00039 0.00021 -0.00025 0.00021 0.00028 -0.00018 0.00028 0.00015 0.00007 0.00017 0.00009 0.00000 0.00008 -0.00002 0.00006 -0.00001 0.00006 0.00007 0.00014 -0.00008 0.00005 -0.00015 -0.00003 0.00004 0.00006 0.00012 0.00014 -0.00008 -0.00014 -0.00015 -0.00022 -0.00009 -0.00011 -0.00016 -0.00018 -0.00002 -0.00006 -0.00014 -0.00018 0.00010 0.00013 0.00016 0.00020 3.52703 3.06771 3.03826 3.68352 1.89102 2.83935 2.66935 2.57935 2.92745 2.08072 2.08369 2.88633 2.09375 2.08705 2.08181 2.07934 2.74324 2.69146 2.69505 2.70752 2.66174 2.06464 2.64773 2.07067 2.64669 2.06926 2.06268 2.63518 2.06919 2.70177 2.06828 2.06681 1.87307 1.93361 1.62065 2.10600 1.89859 1.96843 1.90583 2.10230 2.06354 2.11732 1.94867 1.89920 1.87541 1.94855 1.92520 1.86336 1.97324 1.91380 1.93087 1.86198 1.91217 1.86762 1.91057 1.79767 1.79110 1.97231 2.02207 1.94648 2.05689 2.12996 2.09632 2.08564 2.07598 2.12157 2.13020 2.03268 2.12026 2.07698 2.13572 2.07041 2.09839 2.08345 2.10134 2.07788 2.07707 2.12820 2.10161 2.07303 2.10855 2.12322 2.07326 2.08670 2.09225 2.10166 2.08927 -1.51358 0.81845 2.83780 1.55150 -2.62917 -0.60546 -0.35749 1.74502 -2.51446 -2.74240 -0.63988 1.38382 -1.39694 0.76161 2.77305 1.73755 -2.38709 -0.37564 -3.14041 -0.00457 0.00851 -3.13883 -3.13647 0.01438 -0.00205 -3.13438 3.12865 -1.07928 0.97663 0.99824 3.07350 -1.15377 -1.07055 1.00470 3.06061 -1.18624 3.10450 0.82780 2.99194 0.99949 -1.27720 0.97608 -1.01637 2.99012 -0.00873 3.13123 3.13849 -0.00473 -3.13118 0.02391 0.00454 -3.12355 0.00266 3.14146 -3.13726 0.00154 0.00134 -3.13898 3.14127 0.00095 -0.00436 -3.13865 3.12751 -0.00679 -0.00101 -3.14084 3.12759 -0.01224 0.00388 3.13796 -3.13489 -0.00081 0.00216 -3.14036 -3.14074 -0.00008 -0.00238 3.14013 3.13743 -0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000024 0.003413 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.162498e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 3 4 8 31 6 9 11 7 18 19 8 20 21 22 23 10 12 13 15 14 24 16 25 14 26 27 17 28 17 29 30 1.8666 1.6233 1.6078 1.9496 1.0007 1.5025 1.4125 1.3649 1.5491 1.1011 1.1027 1.5273 1.1079 1.1044 1.1016 1.1003 1.4516 1.4243 1.4262 1.4327 1.4085 1.0926 1.4011 1.0957 1.4006 1.095 1.0915 1.3945 1.095 1.4297 1.0945 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 2 2 2 3 3 4 1 6 6 9 5 5 5 7 7 18 6 6 6 8 8 20 1 1 1 7 7 22 5 5 10 9 9 13 5 5 14 9 9 16 10 10 14 11 11 13 10 10 17 12 12 17 15 15 16 1 1 1 1 1 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 8 4 8 8 31 9 11 11 7 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 12 12 13 15 15 14 24 24 16 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 107.3219 110.7796 92.8324 120.6692 108.7965 112.7853 109.1869 120.4497 118.2344 121.3146 111.661 108.8182 107.4583 111.6462 110.2986 106.7488 113.0417 109.6491 110.6451 106.6901 109.5584 107.0077 109.4559 102.9828 102.6242 113.0071 115.8663 111.5349 117.854 122.0386 120.1066 119.4956 118.9455 121.5589 122.051 116.4686 121.4781 119.0067 122.3634 118.6255 120.2283 119.3742 120.3973 119.0541 119.0091 121.9355 120.4136 118.782 120.8044 121.6475 118.7934 119.559 119.8795 120.4118 119.7087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 6 6 11 11 6 6 9 9 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 12 12 5 5 10 10 9 9 15 15 9 9 13 13 5 5 24 24 9 9 25 25 10 10 26 26 10 10 28 28 12 12 29 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 2 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 31 31 31 7 22 23 7 22 23 7 22 23 7 18 19 7 18 19 10 12 10 12 14 24 14 24 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 13 15 13 15 16 25 16 25 14 26 14 26 17 28 17 28 13 27 13 27 17 29 17 29 11 27 11 27 16 30 16 30 15 30 15 -86.715 46.9019 162.5921 88.9207 -150.6263 -34.6713 -20.4535 99.9995 -144.0455 -157.122 -36.669 79.2861 -80.1196 43.5677 158.8025 99.4797 -136.833 -21.5982 -179.9145 -0.2427 0.4987 -179.8295 -179.7192 0.8163 -0.1235 -179.5881 179.2872 -61.8146 55.988 57.2124 176.1106 -66.0868 -61.3009 57.5973 175.3999 -67.9886 177.8787 47.4075 171.4136 57.2809 -73.1903 55.9092 -58.2236 171.3053 -0.5088 179.4022 179.8128 -0.2762 -179.4034 1.3657 0.2612 -178.9697 0.1529 179.9887 -179.7557 0.0801 0.0809 -179.8527 179.99 0.0564 -0.2519 -179.835 179.186 -0.3971 -0.0536 -179.9488 179.2064 -0.6889 0.2275 179.7979 -179.6067 -0.0363 0.1247 -179.9264 -179.943 0.0059 -0.1421 179.9086 179.7523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631135 0.000000 1.451792 2.508055 0.000000 1.451878 2.507513 2.533248 0.000000 5.154605 6.327613 5.380167 5.536502 0.000000 4.091693 5.056343 4.536873 4.621010 1.468215 0.000000 2.716209 3.945466 3.118806 3.257670 2.440114 1.523229 0.000000 1.764597 2.554496 2.623842 2.621736 3.793765 2.509684 1.519738 0.000000 5.838314 7.017506 5.749934 6.402863 1.346475 2.451609 3.241796 4.586248 0.000000 7.031694 8.312147 6.865389 7.463844 2.377336 3.740854 4.462530 5.893031 1.412481 0.000000 5.754199 6.997268 6.142629 5.810832 1.339590 2.380803 3.171037 4.505427 2.360692 2.763187 0.000000 5.707192 6.714886 5.414857 6.558064 2.384218 2.816643 3.429998 4.499503 1.398397 2.439498 3.631468 0.000000 7.505846 8.860731 7.506588 7.682913 2.735291 4.202002 4.919819 6.398665 2.418852 1.401410 2.389735 3.704624 0.000000 6.940830 8.272951 7.188573 6.931102 2.364853 3.677033 4.392923 5.808443 2.775519 2.420063 1.385038 4.173750 1.390650 0.000000 7.939240 9.188633 7.561365 8.500002 3.649129 4.876298 5.515985 6.885155 2.424708 1.403784 4.166107 2.798096 2.460621 3.721321 0.000000 6.799475 7.781235 6.282278 7.718177 3.650704 4.210773 4.722472 5.743147 2.417543 2.809264 4.778047 1.394157 4.210059 5.029566 2.419988 0.000000 7.836559 8.952798 7.303849 8.610662 4.138701 5.062118 5.621400 6.820384 2.792266 2.430016 4.990617 2.416876 3.728298 4.849260 1.396476 1.394486 0.000000 4.441730 5.150504 4.786647 5.226406 2.125687 1.092176 2.207476 2.771575 2.656177 4.030841 3.233256 2.539857 4.737650 4.425443 4.965117 3.860997 4.896467 0.000000 4.402651 5.215975 5.139161 4.715214 2.085803 1.098528 2.157743 2.771674 3.282968 4.429112 2.461179 3.808026 4.627081 3.826109 5.664318 5.191874 5.976384 1.728542 0.000000 2.891320 4.300795 3.415344 2.920375 2.678480 2.158920 1.097082 2.154380 3.637693 4.633487 2.950097 4.143261 4.803072 4.086345 5.792598 5.406982 6.115689 3.098052 2.486682 0.000000 2.902323 4.223798 2.755151 3.639881 2.673255 2.162099 1.096238 2.154454 3.024663 4.186402 3.588464 2.965135 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74093 1.22755 0.97472 1.00706 1.17190 0.33396 1.79851 1.80112 1.79924 0.20841 0.20677 0.20832 0.73524 0.76938 0.73907 0.42334 0.21476 0.38989 1.13232 0.85942 0.93953 0.94795 1.16865 1.12044 1.18143 0.45570 0.34210 0.42384 1.13257 0.85900 0.96138 1.01703 1.19539 1.04850 1.15500 0.45378 0.33539 0.38458 1.13261 0.85894 0.96750 1.02124 1.19939 0.99090 1.19645 0.44031 0.29437 0.40748 1.15916 0.83091 0.84199 0.67005 1.03112 1.02927 1.05609 0.12515 0.01060 0.31352 1.17425 0.81414 0.73482 0.68009 0.76956 0.99140 0.90682 0.02460 0.27635 0.10999 1.17418 0.81424 0.72031 0.62349 0.84586 0.96334 0.89529 0.02486 0.16731 0.10847 1.17412 0.81407 0.72097 0.74075 0.87412 0.97545 0.89750 0.07825 0.30403 0.11892 1.17422 0.81378 0.76812 0.27997 0.88864 0.90984 0.84587 -0.03585 -0.04477 0.11586 1.17425 0.81380 0.76257 0.37404 0.89976 0.94840 0.81516 -0.15013 -0.12866 0.11759 1.17436 0.81406 0.77494 0.45788 0.95430 0.85957 0.79469 0.10480 0.08670 0.15485 1.17427 0.81404 0.75259 0.51606 0.93378 0.90867 0.81702 0.15742 0.00878 0.22086 1.17442 0.81389 0.76791 0.55800 0.92682 0.93303 0.74359 0.17040 -0.00682 0.18529 1.17431 0.81410 0.75496 0.54278 0.88163 0.97789 0.79283 -0.02011 0.11296 0.16229 1.17436 0.81398 0.75777 0.56811 0.91692 0.92398 0.78302 0.15445 0.07272 0.20043 1.17442 0.81401 0.76381 0.55864 0.88767 0.96706 0.75397 0.01685 0.12512 0.16446 1.17439 0.81406 0.76163 0.54549 0.90512 0.94756 0.76631 0.07770 0.06428 0.16515 0.51541 0.20433 0.51392 0.21696 0.51186 0.21488 0.51167 0.20367 0.50359 0.19316 0.50867 0.22328 0.51214 0.19361 0.51761 0.21292 0.51135 0.19477 0.50872 0.20858 0.51263 0.21125 0.51346 0.21080 0.51323 0.20768 0.46802 0.12735 9.2714 0.6070 5.0199 10.5606 -84.5972 -77.9723 -104.0354 9.2626 -25.1912 -4.9333 4.2711 10.8960 -15.1671 9.2626 -25.1912 -4.9333 326.7741 12.6253 14.7326 90.8403 -62.4307 27.1867 42.8408 5.6061 16.1341 8.6767 -6134.7153 -991.3934 -417.4369 257.7689 -418.9131 -16.6513 -33.7180 -39.5091 -1.9247 -1028.3013 -1105.1173 -282.7161 -70.0137 -95.0973 4.9443 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.866614 0.000000 1.623295 2.814902 0.000000 1.607840 2.863373 2.807642 0.000000 4.658063 4.543158 4.254332 6.238403 0.000000 3.345549 3.161308 3.346228 4.895749 1.502464 0.000000 2.849132 3.457479 3.029388 4.206899 2.524978 1.549148 0.000000 1.949644 2.764963 2.911302 2.968886 3.892088 2.566084 1.527339 0.000000 5.027673 5.144149 4.159874 6.599185 1.412502 2.530529 3.276992 4.651883 0.000000 6.470192 6.562096 5.527778 8.030202 2.453257 3.845062 4.562450 6.012378 1.451647 0.000000 5.785851 5.509974 5.563801 7.324696 1.364876 2.461819 3.389304 4.721014 2.421165 2.802598 0.000000 4.381036 4.749256 3.168544 5.866677 2.481593 2.930823 3.400404 4.516185 1.424301 2.492018 3.729993 0.000000 7.343684 7.276482 6.622179 8.919873 2.813814 4.315385 5.098447 6.584569 2.485941 1.426174 2.421073 3.787497 0.000000 7.055332 6.829921 6.640266 8.613146 2.426371 3.782601 4.622770 6.038715 2.846510 2.450865 1.408536 4.270778 1.400557 0.000000 7.200495 7.433237 6.006280 8.696436 3.759110 5.014878 5.609944 7.002579 2.484585 1.432729 4.235066 2.859588 2.495101 3.769672 0.000000 5.413678 5.898198 3.968350 6.768099 3.742868 4.331634 4.698717 5.763428 2.434547 2.832035 4.855500 1.401085 4.257990 5.094041 2.444393 0.000000 6.760608 7.156683 5.368258 8.153411 4.253642 5.209738 5.668472 6.901940 2.842041 2.453597 5.070001 2.471669 3.764267 4.904413 1.394482 1.429703 0.000000 2.896313 2.480120 2.735551 4.483818 2.130031 1.101078 2.206950 2.825470 2.711573 4.106117 3.259908 2.675110 4.805278 4.474788 5.088627 4.011965 5.054605 0.000000 3.820385 3.219859 4.180222 5.253198 2.113629 1.102694 2.191121 2.836770 3.387574 4.548149 2.519056 3.962370 4.739520 3.917161 5.825032 5.354220 6.156024 1.768640 0.000000 3.819469 4.384198 4.094661 5.021469 2.791800 2.186690 1.107921 2.128900 3.699226 4.767320 3.243409 4.122759 5.040365 4.397699 5.908595 5.379538 6.165324 3.112202 2.512227 0.000000 2.966855 3.966728 2.631792 4.282600 2.760274 2.196824 1.104412 2.163764 3.020440 4.264327 3.805624 2.843872 5.024432 4.840501 5.095005 3.975142 4.982219 2.599159 3.107397 1.778489 0.000000 2.445361 3.654783 3.389121 2.957773 4.723334 3.539057 2.204915 1.101647 5.389428 6.689963 5.503696 5.189143 7.267863 6.754558 7.611862 6.330723 7.462258 3.857824 3.842141 2.484306 2.533321 0.000000 2.439164 2.558351 3.680619 3.266556 4.244155 2.816654 2.238265 1.100319 5.218313 6.564467 4.881979 5.234180 6.990536 6.267558 7.663645 6.550394 7.660721 3.075333 2.654486 2.628126 3.122652 1.820500 0.000000 5.825584 5.398514 5.905615 7.282369 2.094243 2.585882 3.442992 4.557394 3.385321 3.894399 1.092559 4.575315 3.423426 2.187422 5.326456 5.801393 6.124323 3.484337 2.190725 3.138041 4.127243 5.340620 4.494775 0.000000 3.330883 3.818147 2.087766 4.795050 2.773617 2.616115 2.910684 3.737147 2.213605 3.501421 4.132819 1.095729 4.694629 4.948985 3.954374 2.152823 3.450987 2.126165 3.664441 3.838412 2.380362 4.421326 4.476312 4.784203 0.000000 8.411869 8.354058 7.626454 9.983635 3.908804 5.410274 6.158069 7.656833 3.477073 2.182890 3.419997 4.670565 1.094997 2.170845 2.726205 4.900903 4.114273 5.880930 5.808735 6.046223 6.033410 8.306513 8.072313 4.341814 5.648529 0.000000 7.938826 7.628085 7.640877 9.469372 3.397829 4.621928 5.425176 6.781863 3.937101 3.453615 2.160222 5.361386 2.184096 1.091522 4.674050 6.168006 5.893217 5.376355 4.557561 5.048608 5.743360 7.469623 6.903414 2.508485 6.016231 2.532058 0.000000 8.286232 8.489032 7.098018 9.784039 4.632154 5.980083 6.585718 8.017402 3.473002 2.182274 4.870585 3.954506 2.718391 4.112577 1.094961 3.445055 2.169654 6.112075 6.720166 6.784533 6.091070 8.607825 8.659477 5.953531 5.049327 2.489658 4.840367 0.000000 5.369578 5.998785 3.791799 6.555925 4.629501 4.965507 5.188331 6.038024 3.423414 3.926485 5.829803 2.153623 5.352459 6.162205 3.430622 1.094473 2.187644 4.489968 6.010156 5.974175 4.383984 6.530113 6.872113 6.719519 2.453216 5.978529 7.242566 4.344928 0.000000 7.591843 8.051707 6.110648 8.904782 5.347304 6.273819 6.676575 7.860394 3.935528 3.448831 6.140679 3.452283 4.655820 5.884129 2.164461 2.188641 1.093712 6.062266 7.232861 7.185040 5.921943 8.370415 8.656502 7.203803 4.335310 4.823947 6.827100 2.508871 2.511665 0.000000 2.390264 1.000677 3.209803 2.976879 5.384866 4.077766 4.414809 3.667370 5.863932 7.260303 6.380053 5.330828 8.041072 7.662168 8.030517 6.349654 7.643574 3.268519 4.140820 5.369417 4.825775 4.455258 3.456001 6.298722 4.372242 9.099585 8.473666 9.088609 6.319011 8.468651 0.000000 0.8111512 0.2391050 0.1975739 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8100 LenP2D= 26325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.32D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1142.09562034150 -1141.57084430606 0.524776035439 -1142.32357954163 -0.752735235571 -1142.56486325753 -0.241283715897 -1142.62643909137 -0.061575833843 -1142.65596127425 -0.029522182884 -1142.65655483952 -0.000593565271 -1142.65687690725 -0.000322067724 -1142.65692110283 -0.000044195579 -1142.65692360119 -0.000002498368 -1142.65685481170 0.000068789493 -1142.65685495485 -0.000000143152 -1142.65685500801 -0.000000053158 -1142.65685531689 -0.000000308876 -1142.65685532816 -0.000000011272 -1142.65685532925 -0.000000001095 -1142.65685532933 -0.000000000074 -1142.65685532936 -0.000000000028 -1142.65685532936 0.000000000001 -1142.65685533 19 1.140451620853e+03 -5.302973209935e+03 1.699946634345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64763900e+00 2.38819805e-01 1.97499451e+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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018893059 0.002489046 0.075476321 -0.068815844 -0.014378060 0.052642429 0.050999017 -0.134702668 -0.099761478 -0.044689007 0.142601786 -0.065212066 -0.025555927 0.022440233 0.020021364 -0.013338754 0.007461661 0.009227819 -0.002106370 -0.004762426 -0.005684934 0.042302588 0.009136477 0.038507896 0.003945484 -0.026869565 0.000814033 0.010329175 0.002219457 -0.005227561 -0.001178509 0.017300976 -0.002988165 -0.002634370 -0.025578066 0.002716489 0.008499033 0.013591461 -0.005786284 0.011960902 0.010942621 -0.008061764 0.012992665 -0.019048049 -0.003855001 -0.015359311 -0.002283178 0.007608749 0.022823114 0.005879593 -0.011479481 0.001214056 -0.007026749 0.000120118 -0.000754255 0.004176495 0.000905039 -0.000386946 0.006533794 -0.002333987 0.001164568 -0.006165544 -0.003481257 -0.004777989 0.003234325 0.002139771 -0.001002054 -0.004640808 0.003575727 -0.004077762 0.002438116 0.002410211 -0.005217957 0.002748816 0.002427336 0.004888283 -0.000715838 -0.002169348 -0.001081642 0.004808622 -0.000029481 0.003479115 0.003432911 -0.002152014 -0.002018558 -0.004600278 0.001543179 0.003680480 -0.003366541 -0.001343250 -0.004176283 -0.007298621 -0.000570410 0.142601786 0.029489078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.75987200956 -1142.75994962385 -0.000077614292 -1142.75994137713 0.000008246720 -1142.75995095988 -0.000009582756 -1142.76019293752 -0.000241977636 -1142.76019001919 0.000002918333 -1142.76019345806 -0.000003438873 -1142.76019335131 0.000000106755 -1142.76019352910 -0.000000177796 -1142.76019356343 -0.000000034331 -1142.76019356619 -0.000000002756 -1142.76019356642 -0.000000000230 -1142.76019356640 0.000000000016 -1142.76019356642 -0.000000000018 -1142.76019357 14 1.138162272182e+03 -5.307439020222e+03 1.704442028080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74110 1.22729 0.97831 1.00532 1.17205 0.52052 1.79636 1.79821 1.79477 0.20769 0.20914 0.21064 0.70689 0.71341 0.65338 0.24548 0.45970 0.50316 1.13261 0.85928 0.95958 0.95722 1.27200 1.14910 0.92871 0.54118 0.45714 0.32804 1.13284 0.85892 0.97740 1.02003 0.98540 1.13429 1.14757 0.36627 0.44366 0.46361 1.13293 0.85877 0.99140 1.01869 0.84913 1.22987 1.16284 0.28462 0.47575 0.45594 1.15928 0.83090 0.83805 0.72277 1.00281 1.00735 1.04653 0.11899 0.06378 0.33516 1.17432 0.81416 0.73664 0.68525 0.71365 1.00312 0.92010 -0.00299 0.28619 0.09581 1.17424 0.81427 0.72426 0.62686 0.84074 0.95077 0.88812 0.03229 0.24361 0.08998 1.17441 0.81402 0.73058 0.78065 0.91517 0.72367 0.97777 0.10227 0.09408 0.28795 1.17437 0.81382 0.76281 0.38284 0.89822 0.86951 0.80631 -0.11191 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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 1.056576 -0.584851 -0.530014 -0.459940 -0.125629 -0.426258 -0.385147 -0.600564 0.257772 0.360547 -0.165514 -0.301444 -0.256053 -0.183442 -0.356916 -0.229422 -0.222834 0.314149 0.250344 0.262321 0.294291 0.327164 0.316625 0.277514 0.332705 0.284819 0.274868 0.267574 0.274604 0.271619 0.404536 1.00000 2.07038819e+00 1.85924526e+00 7.21437911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2624 4.7257 1.8337 7.3067 -70.0560 -82.2817 -98.8110 -6.1426 -8.5375 3.2645 13.6602 1.4345 -15.0947 -6.1426 -8.5375 3.2645 231.8527 94.6814 -42.5331 72.7624 66.2784 -11.1654 -2.9864 14.4665 -2.6263 43.9407 -4700.2978 -1302.3930 -450.2698 -439.4239 37.6702 -323.8435 -51.5753 160.5093 -168.8408 -940.7342 -810.3679 -276.5294 -76.8703 7.0173 -53.8207 0 -1142.7601936 4.567E-9 5.0E-5 10.1560482,1.0665163,-11.2225645,-4.5668482,-6.3474494,2.4270427 C01 [X(C12H14N1O3S1)] 2.7149473 2.3630829 0.32891 @ -0.000220502 0.000233430 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0.000009717 0.000004432 -0.000006266 -0.000006997 0.000008330 -0.000006460 -0.000001802 -0.000005613 0.000005798 0.000004529 0.000017875 238.19829999999985 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078460 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 1 1 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27717.inp" -scrdir="/scratch/" chk=000078460-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078460 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 16 16 16 14 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 31.9720718 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000343 0.000074 0.058768 0.014745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.333806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.0745395146 206 476 206 66 66 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 31 31 31 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.866614 0.000000 1.623294 2.814902 0.000000 1.607840 2.863373 2.807642 0.000000 4.658062 4.543158 4.254331 6.238403 0.000000 3.345549 3.161309 3.346228 4.895749 1.502463 0.000000 2.849132 3.457479 3.029387 4.206899 2.524978 1.549148 0.000000 1.949644 2.764963 2.911301 2.968886 3.892087 2.566084 1.527338 0.000000 5.027672 5.144149 4.159874 6.599185 1.412502 2.530529 3.276992 4.651883 0.000000 6.470191 6.562096 5.527777 8.030202 2.453257 3.845061 4.562450 6.012378 1.451647 0.000000 5.785851 5.509974 5.563801 7.324696 1.364876 2.461819 3.389304 4.721014 2.421166 2.802599 0.000000 4.381036 4.749257 3.168544 5.866677 2.481593 2.930823 3.400404 4.516184 1.424301 2.492018 3.729994 0.000000 7.343684 7.276483 6.622178 8.919872 2.813815 4.315385 5.098447 6.584569 2.485941 1.426174 2.421073 3.787497 0.000000 7.055331 6.829921 6.640265 8.613145 2.426372 3.782600 4.622770 6.038715 2.846510 2.450866 1.408536 4.270779 1.400558 0.000000 7.200495 7.433237 6.006279 8.696435 3.759110 5.014878 5.609944 7.002579 2.484584 1.432729 4.235066 2.859588 2.495101 3.769672 0.000000 5.413677 5.898198 3.968349 6.768098 3.742867 4.331633 4.698717 5.763427 2.434546 2.832034 4.855500 1.401084 4.257990 5.094041 2.444393 0.000000 6.760608 7.156683 5.368258 8.153410 4.253642 5.209738 5.668473 6.901940 2.842041 2.453597 5.070001 2.471669 3.764267 4.904414 1.394482 1.429704 0.000000 2.896312 2.480120 2.735551 4.483818 2.130031 1.101079 2.206951 2.825470 2.711573 4.106117 3.259909 2.675111 4.805278 4.474788 5.088627 4.011965 5.054605 0.000000 3.820384 3.219859 4.180221 5.253198 2.113628 1.102695 2.191121 2.836769 3.387574 4.548149 2.519056 3.962370 4.739520 3.917161 5.825032 5.354219 6.156025 1.768641 0.000000 3.819469 4.384198 4.094661 5.021469 2.791800 2.186690 1.107922 2.128900 3.699226 4.767320 3.243409 4.122759 5.040365 4.397698 5.908594 5.379538 6.165324 3.112202 2.512227 0.000000 2.966855 3.966729 2.631792 4.282600 2.760274 2.196824 1.104413 2.163764 3.020440 4.264327 3.805625 2.843871 5.024433 4.840501 5.095004 3.975141 4.982219 2.599160 3.107398 1.778490 0.000000 2.445360 3.654783 3.389120 2.957772 4.723333 3.539056 2.204915 1.101647 5.389427 6.689962 5.503696 5.189143 7.267863 6.754558 7.611861 6.330722 7.462258 3.857823 3.842140 2.484306 2.533321 0.000000 2.439163 2.558351 3.680618 3.266556 4.244155 2.816655 2.238265 1.100320 5.218313 6.564467 4.881979 5.234180 6.990536 6.267558 7.663645 6.550393 7.660721 3.075333 2.654486 2.628126 3.122653 1.820500 0.000000 5.825583 5.398514 5.905615 7.282369 2.094244 2.585882 3.442993 4.557395 3.385321 3.894399 1.092558 4.575315 3.423426 2.187421 5.326455 5.801393 6.124323 3.484338 2.190725 3.138041 4.127244 5.340620 4.494776 0.000000 3.330883 3.818148 2.087765 4.795050 2.773617 2.616116 2.910685 3.737147 2.213605 3.501421 4.132820 1.095729 4.694629 4.948986 3.954374 2.152823 3.450987 2.126166 3.664442 3.838413 2.380362 4.421325 4.476312 4.784204 0.000000 8.411869 8.354058 7.626454 9.983635 3.908805 5.410274 6.158070 7.656833 3.477073 2.182891 3.419998 4.670565 1.094997 2.170845 2.726206 4.900903 4.114273 5.880930 5.808735 6.046223 6.033410 8.306513 8.072313 4.341814 5.648529 0.000000 7.938826 7.628086 7.640877 9.469372 3.397830 4.621928 5.425176 6.781863 3.937101 3.453616 2.160223 5.361387 2.184096 1.091522 4.674050 6.168006 5.893218 5.376356 4.557562 5.048608 5.743360 7.469624 6.903415 2.508485 6.016232 2.532058 0.000000 8.286231 8.489032 7.098018 9.784039 4.632154 5.980082 6.585718 8.017401 3.473001 2.182274 4.870585 3.954506 2.718391 4.112577 1.094961 3.445055 2.169654 6.112075 6.720166 6.784533 6.091069 8.607824 8.659477 5.953531 5.049327 2.489658 4.840367 0.000000 5.369578 5.998786 3.791799 6.555925 4.629501 4.965507 5.188331 6.038024 3.423414 3.926484 5.829803 2.153622 5.352458 6.162205 3.430622 1.094472 2.187644 4.489968 6.010156 5.974175 4.383984 6.530113 6.872113 6.719518 2.453215 5.978529 7.242567 4.344928 0.000000 7.591842 8.051708 6.110648 8.904782 5.347304 6.273819 6.676576 7.860394 3.935528 3.448830 6.140679 3.452283 4.655819 5.884129 2.164461 2.188642 1.093711 6.062266 7.232861 7.185040 5.921942 8.370415 8.656502 7.203803 4.335310 4.823947 6.827100 2.508871 2.511665 0.000000 2.390264 1.000678 3.209803 2.976879 5.384866 4.077767 4.414809 3.667370 5.863933 7.260304 6.380054 5.330828 8.041072 7.662168 8.030517 6.349654 7.643575 3.268519 4.140821 5.369418 4.825776 4.455258 3.456001 6.298723 4.372243 9.099585 8.473667 9.088610 6.319011 8.468651 0.000000 C12H14NO3S(1+) 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,7,15,13,12,11,6,8,10,9,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1/rA:31SOO1O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s5;s9;s5;s9;s10;s11s13;s10;s12;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8111512 0.2391051 0.1975739 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= 9045 NPrTT= 45548 LenC2= 8100 LenP2D= 26325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.32D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1142.15424312099 -1142.18988392389 -0.035640802903 -1139.56562002373 2.624263900161 -1142.36738794439 -2.801767920656 -1142.50619982372 -0.138811879328 -1142.56245489431 -0.056255070595 -1142.69939200665 -0.136937112337 -1142.74897399179 -0.049581985137 -1142.75508078720 -0.006106795418 -1142.75983318679 -0.004752399583 -1142.76010126481 -0.000268078022 -1142.76013659303 -0.000035328218 -1142.76015244017 -0.000015847141 -1142.76016243749 -0.000009997322 -1142.76016647398 -0.000004036489 -1142.76019042339 -0.000023949416 -1142.76019009588 0.000000327510 -1142.76019038178 -0.000000285899 -1142.76019078436 -0.000000402574 -1142.76019084451 -0.000000060158 -1142.76019084997 -0.000000005453 -1142.76019085059 -0.000000000618 -1142.76019085065 -0.000000000060 -1142.76019085074 -0.000000000091 -1142.76019085 24 1.138162182612e+03 -5.307438765639e+03 1.704441852661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747188. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 6.41D+02 1.62D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 3.19D+02 4.51D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 1.10D+00 1.15D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 5.75D-04 2.29D-03. 70 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 8.08D-08 2.69D-05. 9 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 5.32D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.09D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.246 0.922 199.722 4.338 -2.068 95.158 436.012 -0.255 489.006 1.724 -24.593 181.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2101S 2017-06-13T11:26:14.000+02:00 -88.43362 -18.91971 -18.90569 -18.90281 -14.25665 -10.13168 -10.12730 -10.10396 -10.09438 -10.09286 -10.09128 -10.08297 -10.07215 -10.06252 -10.06183 -10.05784 -10.05717 -8.02443 -6.04426 -6.04337 -6.04102 -1.12044 -1.09082 -1.03552 -1.02062 -0.94538 -0.91867 -0.89258 -0.85754 -0.83854 -0.82213 -0.76692 -0.75413 -0.74275 -0.70645 -0.68798 -0.64969 -0.63885 -0.62973 -0.60780 -0.59320 -0.59091 -0.57993 -0.57109 -0.55223 -0.54533 -0.54201 -0.53871 -0.53101 -0.52102 -0.51190 -0.49902 -0.49500 -0.48527 -0.47344 -0.46636 -0.46374 -0.45488 -0.44097 -0.40421 -0.39407 -0.39329 -0.37955 -0.37545 -0.37040 -0.36656 -0.26714 -0.24074 -0.21243 -0.18816 -0.18146 -0.13781 -0.12503 -0.10956 -0.09006 -0.05990 -0.05389 -0.04358 -0.03936 -0.03733 -0.02409 -0.02152 -0.01613 -0.01251 -0.00161 0.01024 0.01534 0.01742 0.02335 0.03126 0.05063 0.05382 0.07401 0.08001 0.08480 0.08964 0.09583 0.10161 0.10964 0.12094 0.12892 0.14001 0.15028 0.15405 0.16168 0.17439 0.18477 0.18724 0.19339 0.20254 0.21103 0.21743 0.22552 0.22683 0.23143 0.23624 0.24376 0.25206 0.26240 0.26590 0.26955 0.27468 0.27694 0.29778 0.31312 0.31882 0.32589 0.35582 0.37900 0.38524 0.39039 0.40870 0.41764 0.42847 0.43277 0.44608 0.46555 0.47958 0.48934 0.50507 0.52328 0.53347 0.55338 0.57088 0.58051 0.58726 0.60952 0.62375 0.62512 0.65197 0.67548 0.70553 0.71214 0.73108 0.74612 0.75498 0.76729 0.78507 0.80331 0.81403 0.82785 0.83352 0.84248 0.87440 0.88050 0.91415 0.95415 0.97627 0.97930 0.99623 1.01017 1.01905 1.04125 1.06078 1.07861 1.12313 1.13749 1.16705 1.18979 1.24321 1.28918 1.30518 1.36683 1.45450 1.53422 4.90165 4.93097 4.96370 7.10029 22.11990 22.28814 22.33620 22.37351 22.42450 22.42874 22.43326 22.49143 22.51994 22.53398 22.56936 22.62707 31.32311 41.23833 41.29015 41.32767 191.31194 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 S O O O N 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 1.056378 -0.584847 -0.529978 -0.459895 -0.125585 -0.426350 -0.385001 -0.600399 0.257684 0.360528 -0.165545 -0.301497 -0.256021 -0.183447 -0.356854 -0.229425 -0.222848 0.314185 0.250317 0.262272 0.294255 0.327138 0.316582 0.277526 0.332762 0.284822 0.274872 0.267575 0.274609 0.271639 0.404549 1.00000 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 O N C C C C C C C C C C C C 1.056378 -0.180298 -0.529978 -0.459895 -0.125585 0.138151 0.171526 0.043321 0.257684 0.360528 0.111981 0.031264 0.028801 0.091425 -0.089279 0.045184 0.048790 1.00000 -3.02827587e+00 -1.97227587e+00 -3.92750091e-02 2.13245512e+02 9.21650494e-01 1.99722145e+02 4.33767107e+00 -2.06845901e+00 9.51584134e+01 -12.8460 -8.7545 -2.1437 0.0012 0.0015 0.0019 32.0221 46.3863 66.5331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9877 46.3141 66.4959 76.9697 109.8858 158.8201 171.3490 180.6201 202.0998 229.0265 270.6585 279.0774 296.8910 317.4149 325.0031 336.1878 417.6170 426.1603 450.1033 465.1160 492.7700 510.0449 517.3963 536.0913 550.2465 598.0439 634.7779 707.8376 759.2613 763.2472 781.4524 801.0771 824.3467 830.4690 850.1673 867.8793 903.0952 950.1108 959.9629 987.5342 990.8417 1006.2302 1011.6500 1025.0492 1026.4981 1039.9906 1050.2624 1084.3770 1098.5132 1155.8633 1164.3242 1177.6775 1201.5024 1207.0736 1229.8553 1251.6771 1262.6931 1291.1833 1305.7608 1334.5821 1379.6604 1385.5898 1405.9249 1419.3158 1422.1972 1447.3532 1455.7216 1460.6270 1498.8062 1531.8716 1579.0967 1589.1309 1623.6914 3000.8934 3047.5419 3055.5301 3066.8186 3110.2776 3117.2801 3151.4067 3154.0618 3162.3217 3167.1778 3183.3930 3184.8790 3204.7059 3490.5690 7.8316 5.5080 5.5629 4.7246 5.9722 4.5485 8.0180 3.9416 3.5856 2.3053 4.3170 3.4902 4.8760 2.7050 1.4957 6.3674 3.9185 4.3915 3.3124 3.1616 5.8047 6.3039 4.5014 4.5506 6.5672 4.2384 3.8497 4.4141 1.7401 1.4550 1.5821 4.7901 3.3464 1.5652 3.1157 2.9303 1.3745 1.5000 4.0241 2.0263 1.4713 1.4056 2.6920 1.6584 1.6442 2.3362 1.4420 2.7567 2.1197 1.3250 1.3986 1.4855 1.4216 1.1894 1.8248 1.6698 1.3168 1.2241 1.5945 1.2263 1.3624 2.0180 2.2966 1.1155 4.9757 1.2343 1.7287 1.7830 1.1509 3.8223 5.5654 5.2661 6.2520 1.0633 1.0635 1.0607 1.0922 1.1037 1.0977 1.1111 1.0898 1.0926 1.0937 1.0925 1.1001 1.0999 1.0666 0.0047 0.0070 0.0145 0.0165 0.0425 0.0676 0.1387 0.0758 0.0863 0.0712 0.1863 0.1602 0.2532 0.1606 0.0931 0.4240 0.4026 0.4699 0.3954 0.4030 0.8305 0.9662 0.7100 0.7705 1.1715 0.8931 0.9140 1.3030 0.5910 0.4994 0.5692 1.8111 1.3398 0.6360 1.3268 1.3004 0.6605 0.7978 2.1849 1.1643 0.8511 0.8385 1.6232 1.0267 1.0208 1.4887 0.9371 1.9098 1.5070 1.0430 1.1171 1.2138 1.2092 1.0210 1.6262 1.5413 1.2370 1.2023 1.6018 1.2869 1.5280 2.2827 2.6746 1.3240 5.9296 1.5235 2.1583 2.2412 1.5233 5.2847 8.1764 7.8354 9.7113 5.6416 5.8196 5.8349 6.0523 6.2907 6.2845 6.5016 6.3877 6.4374 6.4637 6.5231 6.5743 6.6557 7.6571 0.7636 0.9250 2.6248 0.9413 9.2312 0.3952 1.8091 4.8363 7.1377 13.8564 4.7464 7.8203 12.7181 11.7603 120.8506 17.4953 7.8528 7.3815 1.0803 2.4672 12.2160 3.7701 35.2340 3.8777 80.4993 2.5636 2.0731 3.2445 3.8318 6.2501 47.6343 1.0081 40.5785 86.9894 22.0972 9.1431 1.4132 6.8233 96.2978 36.8122 6.6466 2.7626 6.0564 3.6995 13.0896 6.3798 70.9461 4.7673 2.4336 9.0146 12.5113 7.6487 3.4470 1.5397 10.7709 10.7010 9.0825 3.9395 8.8382 6.7903 4.9084 37.0512 9.0547 21.4806 29.1811 9.0603 6.4280 8.1336 14.5487 74.4354 22.3270 11.9578 23.2014 3.7252 2.8043 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