Gaussian 09 GINC-KIMIK2032 CBGUSER 000201604 EM64L-G09RevD.01 3-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 246.2202999999999 0 1 AuxInfo=1/0/N:17,18,16,15,14,12,13,7,8,10,9,11,6,5,4,2,3,1/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s6;s10;s7s9;s8s9;s6;s11;s14s15;s9;s11;s4;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10171.inp" -scrdir="/scratch/" chk=000201604.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201604 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 32 16 16 14 12 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 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 17 18 18 18 2 3 4 5 6 19 7 8 10 14 12 20 13 21 12 13 17 11 22 15 18 23 24 16 25 16 26 27 28 29 30 31 32 33 1.4497 1.4436 1.7282 1.7195 1.4177 1.0291 1.4007 1.3998 1.4069 1.4128 1.3939 1.0972 1.3944 1.0961 1.4065 1.4062 1.4913 1.3998 1.0935 1.4055 1.495 1.0885 1.0885 1.3944 1.0848 1.396 1.0853 1.0905 1.0994 1.099 1.1019 1.0984 1.1002 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 7 4 4 10 5 5 12 5 5 13 12 12 13 6 6 11 10 10 15 7 7 9 8 8 9 6 6 16 11 11 16 14 14 15 9 9 9 28 28 29 11 11 11 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 19 19 7 8 8 10 14 14 12 20 20 13 21 21 13 17 17 11 22 22 15 18 18 9 23 23 9 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 120.806 102.4519 109.5783 109.2525 109.6399 103.5709 126.5119 118.0885 115.3144 119.6225 120.6819 119.6932 121.4335 118.3115 120.2494 120.3471 119.9211 119.7303 120.2917 120.2075 119.5005 119.4979 120.3358 120.1612 119.6103 120.927 119.3529 120.2381 120.1811 119.5793 120.0558 119.875 120.069 120.1126 119.8433 120.044 119.1993 120.7162 120.0842 119.6876 120.148 120.1606 120.9978 119.3707 119.6314 112.4422 112.7315 110.6408 106.8845 106.8945 106.8979 112.8406 110.9262 111.4518 106.7671 107.3555 107.2016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 19 19 1 1 8 8 1 1 7 7 4 4 14 14 4 4 10 10 5 5 20 20 5 5 21 21 13 13 17 17 12 12 17 17 12 12 12 13 13 13 6 6 22 22 10 10 18 18 10 10 10 15 15 15 6 6 25 25 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 6 19 6 19 6 19 7 8 7 8 7 8 10 14 10 14 12 20 12 20 13 21 13 21 11 22 11 22 16 25 16 25 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 28 29 30 28 29 30 15 18 15 18 16 26 16 26 31 32 33 31 32 33 15 27 15 27 14 27 14 27 -168.6659 7.8046 -39.4192 137.0513 77.3599 -106.1696 -10.1933 169.2396 -144.9468 34.4862 98.5467 -82.0203 14.4052 -164.7411 -162.1504 18.7034 179.8159 0.2651 0.3773 -179.1736 -179.8525 -0.0539 -0.4199 179.3787 -177.8919 5.943 1.2381 -174.927 178.0098 -1.7929 -1.147 179.0504 -0.0307 -179.8619 179.5211 -0.3102 0.1159 -179.9541 -179.6841 0.2459 -0.2731 179.5578 -179.4445 0.3864 0.2307 -179.6991 179.4036 -0.5263 -146.7882 -25.8743 93.7677 34.0459 154.9598 -85.3982 -0.2165 -179.7526 176.0093 -3.5268 -0.8882 179.8208 178.6507 -0.6403 -1.9714 117.7769 -122.8537 178.4894 -61.7623 57.6071 0.0309 -179.8612 179.8348 -0.0572 0.9836 -179.1246 -179.7255 0.1663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9101 LenP2D= 29119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.48D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00348 0.00412 0.00807 0.00870 0.01435 0.01568 0.01712 0.01858 0.01992 0.02030 0.02060 0.02075 0.02079 0.02090 0.02109 0.02116 0.02126 0.02144 0.02151 0.02166 0.02271 0.02447 0.02639 0.06989 0.07150 0.07248 0.07321 0.08774 0.10521 0.11046 0.12214 0.13390 0.14352 0.15430 0.15857 0.15951 0.15997 0.16000 0.16001 0.16004 0.16004 0.16016 0.16048 0.16111 0.16144 0.16313 0.16692 0.17725 0.21274 0.22007 0.22026 0.22944 0.23234 0.23534 0.23698 0.24944 0.25024 0.25506 0.25651 0.27818 0.33065 0.33414 0.33550 0.33753 0.33793 0.33859 0.33993 0.34139 0.34169 0.34410 0.34768 0.34859 0.34987 0.35040 0.35421 0.35745 0.40982 0.41263 0.41819 0.41912 0.42270 0.44242 0.44621 0.45002 0.45366 0.45437 0.45867 0.46358 0.46575 0.49619 0.51870 0.87963 RFO step: Lambda=-1.08363436D-08. 1 2 0.00025894 0.00000003 0.00000002 0.00000000 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 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 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 3.07181 3.06614 3.68142 3.57557 2.68880 1.95881 2.65474 2.65432 2.68929 2.68931 2.66836 2.06945 2.66843 2.06803 2.68503 2.68439 2.86767 2.67056 2.06908 2.68789 2.87097 2.07131 2.07113 2.66499 2.07360 2.67028 2.07229 2.07057 2.08591 2.08559 2.09238 2.08501 2.09225 2.08765 2.15289 1.80298 1.88459 1.84645 1.87243 1.89131 2.03540 1.80027 2.00283 2.05988 2.06896 2.15434 2.07032 2.12023 2.09199 2.05433 2.10246 2.12596 2.05377 2.10415 2.12510 2.07217 2.10515 2.10552 2.10717 2.06911 2.10683 2.07299 2.10403 2.10557 2.11549 2.08152 2.08617 2.11624 2.08053 2.08640 2.08472 2.09509 2.10332 2.10751 2.08467 2.09099 2.10124 2.08868 2.09307 1.94763 1.94830 1.93235 1.88796 1.87162 1.87253 1.94602 1.93534 1.94590 1.87367 1.88886 1.87074 2.90532 0.69346 -1.09425 2.97708 0.90911 -1.30274 -0.33201 2.80595 -2.68705 0.45091 1.60986 -1.53536 1.18388 -1.99644 -2.99185 0.11101 3.14117 0.03069 0.00339 -3.10708 3.13703 -0.02421 -0.00840 3.11355 3.10303 -0.02622 -0.00048 -3.12972 -3.07114 0.05953 0.03125 -3.12126 0.00399 -3.13260 3.11402 -0.02257 0.00618 -3.13897 -3.11551 0.02253 -0.00595 3.13062 -3.11940 0.01717 0.00070 -3.13732 3.11415 -0.02388 -2.60281 -0.48781 1.59707 0.56746 2.68246 -1.51584 -0.01901 -3.12389 3.10997 0.00509 0.00795 -3.12827 3.11280 -0.02342 -0.41408 1.67273 -2.52742 2.76491 -1.43146 0.65157 -0.04240 3.11982 3.11016 -0.01081 0.02296 -3.13931 -3.12402 -0.00311 0.00004 -0.00006 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00002 0.00012 0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00009 -0.00003 -0.00005 0.00005 -0.00004 -0.00008 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 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0.00001 0.00003 -0.00001 0.00001 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 0.00013 0.00007 0.00005 0.00000 -0.00004 -0.00011 0.00002 -0.00005 0.00051 0.00052 0.00046 0.00045 0.00046 0.00040 0.00009 0.00003 0.00004 -0.00002 -0.00007 -0.00001 0.00000 0.00006 0.00006 -0.00010 -0.00019 0.00023 0.00006 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00008 -0.00004 -0.00002 0.00007 -0.00006 -0.00001 0.00014 0.00002 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00019 -0.00032 -0.00020 -0.00033 -0.00016 -0.00029 0.00029 0.00024 0.00033 0.00027 0.00034 0.00028 0.00005 0.00008 0.00025 0.00028 -0.00008 -0.00005 -0.00003 0.00001 0.00008 0.00004 0.00003 -0.00002 -0.00004 0.00004 -0.00007 0.00001 -0.00003 0.00001 0.00000 0.00005 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00026 -0.00026 -0.00027 -0.00024 -0.00025 -0.00025 0.00007 -0.00003 -0.00001 -0.00012 0.00000 -0.00003 0.00010 0.00008 0.00017 0.00018 0.00021 0.00006 0.00008 0.00011 0.00007 0.00001 0.00002 -0.00003 -0.00007 -0.00001 -0.00004 0.00002 3.07187 3.06604 3.68124 3.57580 2.68887 1.95881 2.65471 2.65431 2.68926 2.68931 2.66838 2.06945 2.66844 2.06803 2.68502 2.68439 2.86768 2.67059 2.06908 2.68786 2.87097 2.07131 2.07113 2.66498 2.07359 2.67030 2.07229 2.07057 2.08591 2.08559 2.09237 2.08502 2.09223 2.08765 2.15284 1.80306 1.88455 1.84643 1.87250 1.89125 2.03539 1.80041 2.00285 2.05984 2.06896 2.15438 2.07030 2.12023 2.09201 2.05430 2.10247 2.12598 2.05374 2.10419 2.12508 2.07218 2.10515 2.10551 2.10716 2.06911 2.10684 2.07298 2.10402 2.10560 2.11548 2.08151 2.08618 2.11624 2.08053 2.08641 2.08470 2.09511 2.10332 2.10753 2.08467 2.09097 2.10124 2.08870 2.09306 1.94763 1.94830 1.93235 1.88796 1.87163 1.87253 1.94600 1.93537 1.94589 1.87367 1.88884 1.87075 2.90513 0.69314 -1.09445 2.97675 0.90896 -1.30303 -0.33172 2.80619 -2.68673 0.45118 1.61020 -1.53507 1.18393 -1.99636 -2.99160 0.11130 3.14108 0.03064 0.00336 -3.10708 3.13712 -0.02417 -0.00837 3.11353 3.10298 -0.02617 -0.00055 -3.12971 -3.07118 0.05955 0.03125 -3.12122 0.00400 -3.13256 3.11400 -0.02257 0.00617 -3.13900 -3.11548 0.02254 -0.00596 3.13060 -3.11939 0.01716 0.00071 -3.13730 3.11414 -0.02387 -2.60308 -0.48807 1.59681 0.56722 2.68222 -1.51609 -0.01894 -3.12392 3.10995 0.00497 0.00795 -3.12829 3.11290 -0.02334 -0.41391 1.67291 -2.52721 2.76498 -1.43138 0.65168 -0.04233 3.11983 3.11018 -0.01084 0.02289 -3.13932 -3.12407 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000006 0.000944 0.000259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516691e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 17 18 18 18 2 3 4 5 6 19 7 8 10 14 12 20 13 21 12 13 17 11 22 15 18 23 24 16 25 16 26 27 28 29 30 31 32 33 1.6255 1.6225 1.9481 1.8921 1.4229 1.0366 1.4048 1.4046 1.4231 1.4231 1.412 1.0951 1.4121 1.0944 1.4209 1.4205 1.5175 1.4132 1.0949 1.4224 1.5193 1.0961 1.096 1.4103 1.0973 1.4131 1.0966 1.0957 1.1038 1.1036 1.1072 1.1033 1.1072 1.1047 -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 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 2 2 2 3 3 4 1 1 6 1 1 7 4 4 10 5 5 12 5 5 13 12 12 13 6 6 11 10 10 15 7 7 9 8 8 9 6 6 16 11 11 16 14 14 15 9 9 9 28 28 29 11 11 11 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 19 19 7 8 8 10 14 14 12 20 20 13 21 21 13 17 17 11 22 22 15 18 18 9 23 23 9 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 123.3514 103.303 107.9791 105.7938 107.2823 108.3642 116.6196 103.1478 114.7538 118.0223 118.5429 123.4344 118.6204 121.4805 119.862 117.7042 120.4623 121.8086 117.6722 120.5587 121.7592 118.7269 120.6161 120.6372 120.7322 118.5512 120.7127 118.7735 120.5522 120.6404 121.2085 119.262 119.5289 121.2519 119.2057 119.5421 119.4454 120.04 120.5116 120.7516 119.4428 119.8049 120.3924 119.6728 119.9243 111.5912 111.6294 110.7157 108.1724 107.2359 107.288 111.4987 110.8869 111.4916 107.3532 108.2236 107.1855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 19 19 1 1 8 8 1 1 7 7 4 4 14 14 4 4 10 10 5 5 20 20 5 5 21 21 13 13 17 17 12 12 17 17 12 12 12 13 13 13 6 6 22 22 10 10 18 18 10 10 10 15 15 15 6 6 25 25 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 6 19 6 19 6 19 7 8 7 8 7 8 10 14 10 14 12 20 12 20 13 21 13 21 11 22 11 22 16 25 16 25 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 28 29 30 28 29 30 15 18 15 18 16 26 16 26 31 32 33 31 32 33 15 27 15 27 14 27 14 166.4624 39.7323 -62.6956 170.5742 52.0883 -74.6418 -19.023 160.7693 -153.9569 25.8354 92.2383 -87.9694 67.8312 -114.3878 -171.4204 6.3606 179.9756 1.7586 0.1942 -178.0228 179.7386 -1.3872 -0.4811 178.3932 177.7903 -1.5021 -0.0276 -179.32 -175.9636 3.411 1.7902 -178.8351 0.2284 -179.4847 178.42 -1.2932 0.3542 -179.8495 -178.5056 1.2907 -0.3409 179.3716 -178.7286 0.9838 0.0402 -179.7554 178.4276 -1.368 -149.1302 -27.9493 91.5056 32.513 153.6939 -86.8512 -1.0891 -178.9857 178.188 0.2914 0.4557 -179.2365 178.3503 -1.3418 -23.7251 95.8403 -144.8105 158.4178 -82.0168 37.3324 -2.4296 178.7523 178.1988 -0.6193 1.3156 -179.8693 -178.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.2202999999999 AuxInfo=1/0/N:17,18,16,15,14,12,13,7,8,10,9,11,6,5,4,2,3,1/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s6;s10;s7s9;s8s9;s6;s11;s14s15;s9;s11;s4;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449685 0.000000 1.443643 2.515811 0.000000 1.728207 2.483686 2.591547 0.000000 1.719498 2.594005 2.590260 2.708866 0.000000 2.812870 3.845088 3.169428 1.417725 3.480032 0.000000 2.701782 2.910448 3.799320 3.584750 1.400706 4.533993 0.000000 2.715228 3.881928 3.019946 3.430968 1.399789 3.679131 2.421543 0.000000 4.525429 5.186642 5.196341 5.213248 2.805985 5.637314 2.425842 2.426796 0.000000 3.201703 4.494807 2.948638 2.463679 3.752887 1.406901 5.037482 3.518978 5.762970 0.000000 4.591850 5.888254 4.255799 3.733676 4.962313 2.425889 6.220394 4.467328 6.584015 1.399798 0.000000 4.001056 4.299347 4.952719 4.765637 2.424397 5.508434 1.393869 2.798377 1.406456 5.907972 6.930416 0.000000 4.010142 5.010570 4.381612 4.650373 2.423407 4.826399 2.797030 1.394421 1.406206 4.675958 5.406219 2.429651 0.000000 4.064445 4.892803 4.570175 2.430203 4.569311 1.412816 5.413724 4.741802 6.389934 2.445012 2.810392 6.263705 5.690414 0.000000 5.442653 6.616423 5.375095 4.219695 5.765999 2.802782 6.875373 5.359656 7.220236 2.432400 1.405534 7.529048 6.170308 2.428561 0.000000 5.218357 6.188130 5.489057 3.704539 5.594542 2.421244 6.521035 5.470067 7.131112 2.801912 2.422352 7.229184 6.293540 1.394367 1.395971 0.000000 6.016672 6.635637 6.646025 6.645991 4.297244 6.977810 3.792689 3.792015 1.491293 7.057737 7.729569 2.514113 2.511701 7.610989 8.285428 8.230883 0.000000 5.486335 6.854237 4.817133 4.973201 5.767938 3.798725 7.098384 5.026837 7.172761 2.509679 1.494974 7.711367 5.853189 4.305222 2.506976 3.788165 8.217745 0.000000 2.391778 2.580477 3.423857 1.029126 3.362752 2.077679 3.920123 4.265769 5.755978 3.338902 4.494107 5.119196 5.389033 2.571059 4.741808 3.954874 7.154991 5.824861 0.000000 2.850283 2.491947 4.101000 3.702804 2.167735 4.878511 1.097217 3.416496 3.419317 5.572763 6.835419 2.159547 3.894212 5.696362 7.431288 6.930137 4.672054 7.811180 3.783797 0.000000 2.878178 4.246438 2.714086 3.436106 2.169018 3.358209 3.417509 1.096063 3.417353 2.805453 3.643360 3.894416 2.156619 4.502185 4.701898 5.051863 4.666950 4.021341 4.403871 4.325051 0.000000 2.834629 4.188041 2.150970 2.724080 3.467778 2.180924 4.846995 3.201953 5.602995 1.093490 2.157725 5.756891 4.455961 3.440314 3.417720 3.893547 6.935012 2.709572 3.702983 5.403686 2.362201 0.000000 4.855634 4.900132 5.892819 5.584995 3.409266 6.412362 2.153858 3.886839 2.167253 6.921011 7.949828 1.088476 3.418054 7.071202 8.475054 8.075653 2.726968 8.775755 5.792021 2.480199 4.982870 6.802167 0.000000 4.869201 5.982521 5.025087 5.408986 3.408202 5.345555 3.885559 2.154066 2.166810 4.970530 5.454516 3.417988 1.088535 6.148145 6.221670 6.534324 2.722710 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4.500025 5.207396 5.106285 2.410772 5.371061 1.412037 2.836279 1.420855 6.202202 6.923667 0.000000 4.155943 5.239192 4.512546 5.076097 2.410207 4.843572 2.835520 1.412071 1.420517 5.147562 5.547073 2.444764 0.000000 3.935326 5.009454 4.659172 2.482868 4.021301 1.423124 4.654467 4.203337 5.506868 2.463196 2.853950 5.354970 4.967659 0.000000 5.432625 6.836778 5.467035 4.246927 5.460002 2.825296 6.410987 5.027521 6.591902 2.440363 1.422369 6.912850 5.665162 2.449873 0.000000 5.110035 6.330699 5.563390 3.758977 5.011942 2.446899 5.713234 4.840376 6.067328 2.825249 2.464797 6.195610 5.405839 1.410252 1.413053 0.000000 6.210883 6.882265 6.871362 7.077606 4.318811 6.925679 3.856860 3.857095 1.517506 7.475222 7.790275 2.553006 2.552983 6.692030 7.593804 7.070297 0.000000 5.734387 7.249043 5.030176 4.992999 6.145896 3.859059 7.414952 5.527632 7.633258 2.547155 1.519250 8.066305 6.394489 4.373082 2.556148 3.857229 8.723550 0.000000 2.405890 2.758338 3.668665 1.036560 3.318430 2.081848 3.721974 4.280133 5.644088 3.349095 4.538220 4.927227 5.353657 2.616964 4.786981 4.013431 7.059473 5.880042 0.000000 2.940342 2.625205 4.381617 3.910543 2.175471 4.712691 1.095105 3.457015 3.468732 5.740714 6.807989 2.196177 3.930129 4.988196 6.994950 6.195220 4.747285 8.036808 3.524101 0.000000 2.954269 4.438404 2.683176 3.844406 2.175676 3.559529 3.457100 1.094356 3.467806 3.422572 3.984175 3.930232 2.195064 4.221618 4.591553 4.705965 4.746138 4.653374 4.499951 4.346258 0.000000 3.238938 4.618503 2.598960 2.643780 4.260818 2.171066 5.534481 4.193117 6.535170 1.094912 2.185523 6.543678 5.468536 3.445435 3.441879 3.919682 7.915474 2.769111 3.663456 5.918645 3.478880 0.000000 5.007326 5.083142 6.174216 5.894764 3.406568 6.239082 2.169869 3.932337 2.180689 7.175639 7.904529 1.096092 3.439045 6.108600 7.802808 6.969085 2.756583 9.097776 5.561674 2.525243 5.026202 7.543988 0.000000 5.013947 6.216108 5.110666 5.845916 3.405642 5.413866 3.931515 2.169209 2.180449 5.493233 5.649564 3.439118 1.095997 5.491493 5.738130 5.676081 2.756949 6.304664 6.220540 5.026071 2.523097 5.824779 4.346423 0.000000 4.130999 4.914280 5.171433 2.728970 4.081508 2.189254 4.381875 4.508741 5.400948 3.457969 3.951126 5.041343 5.145645 1.097301 3.446336 2.182710 6.538486 5.470315 2.426308 4.563583 4.771159 4.349332 5.636524 5.797097 0.000000 6.485607 7.916950 6.433875 5.343382 6.401993 3.921894 7.335650 5.827584 7.253022 3.433712 2.181539 7.711013 6.307113 3.440538 1.096606 2.177080 8.109567 2.758393 5.866862 7.975675 5.355573 4.351007 8.586265 6.218587 4.348818 0.000000 6.000619 7.129936 6.576429 4.649047 5.712788 3.440324 6.227441 5.536573 6.387077 3.920924 3.455022 6.538723 5.886686 2.172389 2.177617 1.095701 7.218901 4.732363 4.726592 6.699164 5.525952 5.015319 7.200837 6.113664 2.509818 2.504717 0.000000 6.704956 7.566464 7.231959 7.409412 4.841657 7.046198 4.611929 4.117937 2.180368 7.471305 7.584699 3.422181 2.727873 6.714252 7.290804 6.870241 1.103815 8.431661 7.469777 5.573978 4.844699 7.982089 3.742544 2.531981 6.662036 7.671524 6.946470 0.000000 6.702169 7.204823 7.558389 7.441616 4.841326 7.345506 4.104639 4.623190 2.180715 8.055732 8.397349 2.709781 3.436208 6.966608 8.076434 7.385458 1.103647 9.442351 7.273074 4.826828 5.588177 8.564770 2.498261 3.765021 6.645970 8.598267 7.412734 1.787824 0.000000 6.668507 7.259622 7.206627 7.764510 4.810391 7.704827 4.355981 4.330743 2.171982 8.174381 8.536314 3.092878 3.059476 7.609468 8.462008 8.025936 1.107238 9.371692 7.790869 5.203598 5.166198 8.502063 3.210159 3.155249 7.496293 8.983365 8.240359 1.780075 1.780535 0.000000 5.429502 6.939856 4.453158 5.006515 5.954233 4.097779 7.304456 5.319587 7.587134 2.688385 2.180392 8.015302 6.281698 4.892076 3.450010 4.628327 8.729667 1.103342 5.982308 7.925357 4.333789 2.484586 9.082009 6.196108 5.968119 3.785872 5.585280 8.505598 9.523869 9.269996 0.000000 6.426281 7.849473 5.732507 5.473464 7.033211 4.384135 8.281527 6.531278 8.649888 3.120344 2.175625 9.006170 7.446212 4.869417 3.029816 4.308926 9.763464 1.107170 6.330908 8.821081 5.677756 3.273060 10.017543 7.394203 5.948386 3.097706 5.122230 9.479194 10.444838 10.438231 1.780981 0.000000 6.462031 8.032776 5.772164 5.822097 6.597691 4.599345 7.835372 5.785834 7.708782 3.400657 2.181366 8.315034 6.442991 4.890571 2.751444 4.134844 8.647682 1.104737 6.666471 8.559655 4.918717 3.731721 9.343175 6.175364 5.966834 2.573199 4.847982 8.223354 9.393830 9.289888 1.788903 1.780185 0.000000 0.4849442 0.2690885 0.2134003 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9081 LenP2D= 28925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.18D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.82855861414 -1143.77185402993 0.056704584209 -1144.22977684724 -0.457922817312 -1144.30042690078 -0.070650053534 -1144.44979812652 -0.149371225747 -1144.45801739837 -0.008219271843 -1144.46045042486 -0.002433026496 -1144.46099457818 -0.000544153322 -1144.46101795125 -0.000023373068 -1144.46102064840 -0.000002697150 -1144.46114220341 -0.000121555004 -1144.46114283531 -0.000000631906 -1144.46114262581 0.000000209507 -1144.46114292455 -0.000000298743 -1144.46114293162 -0.000000007073 -1144.46114293206 -0.000000000443 -1144.46114293220 -0.000000000137 -1144.46114293222 -0.000000000024 -1144.46114293221 0.000000000018 -1144.46114293 19 1.141556974808e+03 -5.557895756321e+03 1.834702441128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.86307959e-01 2.15966733e+00 -4.49073462e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 6 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 0.009308016 0.093390846 -0.067951904 -0.081674075 -0.136313739 -0.083660227 0.085884325 -0.027303306 0.163074533 0.034156729 0.013600443 -0.030784510 -0.042272500 0.047568032 0.006742215 -0.010703241 -0.005952903 -0.002700514 -0.002645043 -0.016129687 -0.012056113 0.016337124 -0.000003871 0.010154596 -0.003343409 0.005200717 -0.001160783 0.001260707 -0.000581465 0.005695123 0.001172963 0.003214154 0.003193451 -0.000214340 0.001073627 0.000661402 -0.000240859 0.000501620 -0.000362942 -0.003722635 -0.003631917 0.001073518 0.002069131 0.002187821 0.000886439 0.006534490 0.004366097 -0.009157510 -0.009251422 0.010589074 0.001293176 0.003890365 0.000735030 0.011292049 -0.008072821 -0.002874638 0.007909515 0.001806144 -0.000312140 0.001162699 -0.001058876 -0.001026443 -0.000061274 0.000593073 -0.000146426 -0.001212519 -0.003766521 0.000111924 -0.002232167 0.000998661 0.003543860 0.002326782 -0.003728119 -0.002068691 -0.006989144 0.005222942 0.004883630 0.001428000 0.001424619 0.001419458 -0.003436948 0.002434851 0.002259321 0.001350521 -0.001864366 -0.001436263 -0.002784070 -0.002516744 0.000049339 0.003045659 -0.002694701 -0.002198775 0.001518555 0.004339503 0.000138017 0.000878888 0.000336030 0.005147256 0.000863505 0.163074533 0.029944815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.53325476169 -1144.53325836673 -0.000003605039 -1144.53325802413 0.000000342599 -1144.53325839406 -0.000000369931 -1144.53325840912 -0.000000015065 -1144.53325841083 -0.000000001709 -1144.53325841134 -0.000000000507 -1144.53325841143 -0.000000000089 -1144.53325841143 0.000000000002 -1144.53325841 9 1.139712175392e+03 -5.475177285351e+03 1.794934131486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97852 1.00450 1.14240 0.60538 1.79636 1.79726 1.79657 0.20955 0.20890 0.20888 0.68864 0.70492 0.69628 0.45262 0.41996 0.36845 1.13287 0.85889 0.98090 1.01540 1.12811 1.00250 1.12864 0.44620 0.37545 0.46336 1.13286 0.85890 0.98051 1.01711 1.16061 1.23275 0.86854 0.45686 0.50244 0.30703 1.15974 0.83042 0.85768 0.90900 0.92932 1.07855 0.92085 0.32282 0.32897 0.20253 1.17446 0.81388 0.74781 0.59748 0.84279 0.82659 0.89814 0.07990 0.00666 0.10356 1.17440 0.81407 0.76461 0.34675 0.81805 0.83041 0.92148 0.11234 -0.12257 -0.03811 1.17439 0.81404 0.75463 0.54788 0.84880 0.91956 0.84498 0.04074 0.14625 0.17155 1.17440 0.81402 0.75742 0.53784 0.88838 0.87135 0.85087 0.17572 -0.03320 0.17116 1.17446 0.81405 0.76300 0.38698 0.85273 0.87772 0.82841 -0.03823 -0.08958 -0.01955 1.17437 0.81397 0.75189 0.57370 0.80621 0.91374 0.89714 0.16078 0.19577 0.21738 1.17444 0.81404 0.76009 0.38373 0.80718 0.88499 0.87391 0.08259 -0.15468 -0.08852 1.17440 0.81406 0.75345 0.55173 0.87708 0.87801 0.85318 0.21257 0.05890 0.19271 1.17440 0.81405 0.75346 0.55414 0.85932 0.89971 0.85004 0.08491 0.18946 0.18357 1.17438 0.81408 0.75060 0.55235 0.84311 0.87444 0.89703 0.20388 0.11105 0.17793 1.17440 0.81408 0.75186 0.55872 0.82772 0.89988 0.88112 0.21375 0.18184 0.08786 1.17442 0.81414 0.75715 0.51131 0.81556 0.89165 0.89722 0.12321 0.10561 0.09953 1.17419 0.81433 0.72352 0.73319 0.90903 0.89173 0.93424 0.20040 0.17634 0.24128 1.17419 0.81433 0.72355 0.73341 0.91247 0.93275 0.88727 0.21113 0.23956 0.17535 0.49349 0.22005 0.50717 0.20687 0.50716 0.21022 0.50854 0.19884 0.51433 0.24104 0.51420 0.24195 0.51403 0.25932 0.51563 0.25039 0.51565 0.25793 0.50910 0.26015 0.50950 0.26121 0.50530 0.24964 0.50979 0.25501 0.50642 0.25407 0.50942 0.26871 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 S O O N C 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 0.952412 -0.532314 -0.517612 -0.539877 -0.091262 0.378573 -0.262801 -0.207954 0.450011 -0.504942 0.462210 -0.366108 -0.363063 -0.398849 -0.391242 -0.189789 -0.798246 -0.804009 0.286455 0.285963 0.282614 0.292623 0.244627 0.243849 0.226645 0.233973 0.226421 0.230755 0.229293 0.245059 0.235201 0.239507 0.221877 0.00000 -5.77078834e-01 2.88378902e+00 -7.48114022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4668 7.3299 -1.9015 7.7132 -98.8710 -127.0380 -109.1608 -3.8105 5.5219 6.0232 12.8189 -15.3480 2.5291 -3.8105 5.5219 6.0232 -28.8682 122.9503 -30.6409 8.2816 58.9091 4.9603 3.2175 21.7681 -6.7403 -5.8528 -4204.4101 -2270.9800 -845.2785 -10.3515 112.4025 -22.9447 1.5447 -31.8612 29.2055 -1023.7362 -865.8555 -483.9086 3.5898 -40.0060 21.3888 0 -1144.5332584 5.702E-9 1.466E-5 9.5305522,-11.4108996,1.8803474,-2.8330441,4.1053805,4.4780931 C01 [X(C14H15N1O2S1)] -0.5770788 2.883789 -0.748114 @ 0.000070084 0.000003323 0.000057046 -0.000023059 -0.000027184 -0.000028429 -0.000021545 -0.000009512 -0.000062436 -0.000021406 -0.000007308 0.000000881 -0.000029615 0.000037106 -0.000008782 0.000013660 0.000017583 -0.000005835 0.000005198 -0.000002110 -0.000001281 0.000008066 -0.000012148 -0.000005056 0.000002725 -0.000002716 0.000005846 -0.000011700 -0.000011349 -0.000006253 0.000005549 0.000002290 -0.000002695 -0.000003947 0.000007593 0.000004725 -0.000000899 0.000001984 0.000005557 -0.000002492 0.000006282 -0.000002034 0.000000233 -0.000006832 0.000005427 -0.000004481 0.000005335 0.000000797 0.000000417 0.000002939 0.000012523 0.000000730 -0.000007738 0.000004941 0.000004399 0.000006733 -0.000015451 -0.000001861 0.000006711 -0.000005303 0.000000329 -0.000004410 0.000000452 -0.000000640 -0.000003178 -0.000009175 -0.000001307 0.000006941 0.000003772 0.000001527 -0.000006641 0.000009098 -0.000001745 0.000011052 0.000000112 -0.000000166 0.000000792 0.000006894 0.000000178 0.000009189 0.000006824 0.000000993 -0.000000744 0.000016012 0.000001424 0.000006638 0.000012572 0.000001362 -0.000002421 0.000010196 0.000002012 -0.000010871 -0.000008289 0.000001161 -0.000006099 -0.000004375 0.000004817 -0.000011231 0.000001718 246.2202999999999 AuxInfo=1/0/N:17,18,16,15,14,12,13,7,8,10,9,11,6,5,4,2,3,1/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s6;s10;s7s9;s8s9;s6;s11;s14s15;s9;s11;s4;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000201604 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.2202999999999 0 1 AuxInfo=1/0/N:17,18,16,15,14,12,13,7,8,10,9,11,6,5,4,2,3,1/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s6;s10;s7s9;s8s9;s6;s11;s14s15;s9;s11;s4;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21858.inp" -scrdir="/scratch/" chk=000201604-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 000201604 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 32 16 16 14 12 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 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000031 0.149454 0.030097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.138220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.9976895334 218 504 218 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 33 33 33 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 0 246.2202999999999 AuxInfo=1/0/N:17,18,16,15,14,12,13,7,8,10,9,11,6,5,4,2,3,1/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s6;s10;s7s9;s8s9;s6;s11;s14s15;s9;s11;s4;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625531 0.000000 1.622530 2.859191 0.000000 1.948126 2.809784 2.854546 0.000000 1.892110 2.849768 2.834917 3.114146 0.000000 2.881612 4.097923 3.376091 1.422854 3.487031 0.000000 2.837469 3.103097 4.073896 3.893372 1.404825 4.413105 0.000000 2.844779 4.112180 3.123349 3.856524 1.404607 3.749488 2.474042 0.000000 4.693616 5.417406 5.406364 5.619132 2.801519 5.570103 2.468161 2.468422 0.000000 3.437574 4.858026 3.228533 2.447369 4.123283 1.423112 5.303234 4.005388 6.154092 0.000000 4.736268 6.213093 4.431667 3.749507 5.081580 2.465334 6.240910 4.649575 6.637663 1.413199 0.000000 4.151251 4.500025 5.207396 5.106284 2.410771 5.371060 1.412037 2.836279 1.420855 6.202202 6.923667 0.000000 4.155943 5.239193 4.512546 5.076097 2.410207 4.843572 2.835520 1.412070 1.420517 5.147562 5.547073 2.444764 0.000000 3.935326 5.009455 4.659172 2.482868 4.021301 1.423124 4.654468 4.203338 5.506868 2.463196 2.853951 5.354970 4.967659 0.000000 5.432626 6.836779 5.467035 4.246927 5.460001 2.825296 6.410987 5.027521 6.591901 2.440363 1.422369 6.912849 5.665161 2.449874 0.000000 5.110035 6.330699 5.563390 3.758977 5.011942 2.446899 5.713235 4.840377 6.067328 2.825248 2.464797 6.195610 5.405838 1.410252 1.413053 0.000000 6.210883 6.882265 6.871362 7.077606 4.318810 6.925679 3.856860 3.857094 1.517505 7.475222 7.790275 2.553006 2.552983 6.692031 7.593804 7.070298 0.000000 5.734387 7.249044 5.030176 4.992999 6.145896 3.859059 7.414953 5.527633 7.633258 2.547155 1.519250 8.066304 6.394489 4.373082 2.556147 3.857229 8.723550 0.000000 2.405890 2.758338 3.668665 1.036560 3.318430 2.081847 3.721974 4.280133 5.644088 3.349095 4.538219 4.927227 5.353657 2.616964 4.786981 4.013431 7.059472 5.880042 0.000000 2.940342 2.625205 4.381617 3.910543 2.175471 4.712690 1.095106 3.457015 3.468733 5.740715 6.807989 2.196177 3.930129 4.988196 6.994950 6.195220 4.747286 8.036809 3.524101 0.000000 2.954269 4.438404 2.683176 3.844406 2.175675 3.559528 3.457100 1.094355 3.467806 3.422572 3.984175 3.930231 2.195064 4.221618 4.591553 4.705965 4.746138 4.653375 4.499950 4.346258 0.000000 3.238938 4.618503 2.598960 2.643779 4.260818 2.171065 5.534481 4.193117 6.535170 1.094912 2.185523 6.543677 5.468535 3.445435 3.441879 3.919682 7.915473 2.769111 3.663456 5.918645 3.478879 0.000000 5.007327 5.083143 6.174216 5.894764 3.406568 6.239082 2.169870 3.932337 2.180689 7.175640 7.904529 1.096093 3.439045 6.108600 7.802808 6.969086 2.756582 9.097776 5.561674 2.525243 5.026202 7.543988 0.000000 5.013947 6.216108 5.110666 5.845916 3.405642 5.413866 3.931516 2.169208 2.180450 5.493233 5.649565 3.439118 1.095997 5.491493 5.738130 5.676081 2.756949 6.304665 6.220540 5.026071 2.523098 5.824779 4.346423 0.000000 4.130999 4.914281 5.171434 2.728970 4.081508 2.189254 4.381876 4.508742 5.400949 3.457969 3.951126 5.041343 5.145645 1.097300 3.446336 2.182709 6.538487 5.470315 2.426308 4.563584 4.771159 4.349332 5.636525 5.797097 0.000000 6.485608 7.916950 6.433876 5.343382 6.401994 3.921894 7.335650 5.827585 7.253022 3.433712 2.181540 7.711013 6.307114 3.440538 1.096607 2.177080 8.109567 2.758392 5.866862 7.975676 5.355574 4.351007 8.586266 6.218588 4.348818 0.000000 6.000619 7.129937 6.576429 4.649047 5.712788 3.440325 6.227442 5.536574 6.387077 3.920924 3.455022 6.538722 5.886686 2.172389 2.177617 1.095701 7.218902 4.732362 4.726592 6.699164 5.525952 5.015319 7.200837 6.113665 2.509817 2.504718 0.000000 6.704955 7.566464 7.231958 7.409411 4.841656 7.046197 4.611929 4.117936 2.180367 7.471304 7.584699 3.422181 2.727872 6.714252 7.290803 6.870241 1.103815 8.431660 7.469777 5.573979 4.844699 7.982089 3.742544 2.531981 6.662036 7.671524 6.946470 0.000000 6.702168 7.204823 7.558388 7.441615 4.841325 7.345505 4.104638 4.623190 2.180714 8.055732 8.397349 2.709781 3.436208 6.966607 8.076433 7.385458 1.103647 9.442350 7.273073 4.826828 5.588177 8.564770 2.498260 3.765021 6.645970 8.598267 7.412734 1.787825 0.000000 6.668507 7.259622 7.206627 7.764510 4.810390 7.704827 4.355981 4.330742 2.171981 8.174381 8.536314 3.092878 3.059475 7.609467 8.462008 8.025936 1.107238 9.371692 7.790869 5.203599 5.166198 8.502062 3.210158 3.155249 7.496293 8.983365 8.240359 1.780075 1.780536 0.000000 5.429502 6.939856 4.453158 5.006514 5.954233 4.097778 7.304455 5.319587 7.587133 2.688384 2.180391 8.015301 6.281698 4.892075 3.450010 4.628327 8.729666 1.103342 5.982308 7.925356 4.333788 2.484585 9.082009 6.196108 5.968118 3.785872 5.585280 8.505597 9.523868 9.269995 0.000000 6.426282 7.849473 5.732507 5.473464 7.033211 4.384135 8.281527 6.531279 8.649888 3.120343 2.175625 9.006170 7.446212 4.869417 3.029816 4.308926 9.763464 1.107170 6.330908 8.821081 5.677756 3.273060 10.017543 7.394203 5.948385 3.097705 5.122229 9.479194 10.444837 10.438231 1.780980 0.000000 6.462032 8.032776 5.772164 5.822097 6.597690 4.599345 7.835372 5.785834 7.708782 3.400657 2.181366 8.315033 6.442991 4.890571 2.751444 4.134844 8.647682 1.104737 6.666471 8.559656 4.918717 3.731720 9.343175 6.175365 5.966834 2.573199 4.847982 8.223354 9.393830 9.289888 1.788902 1.780184 0.000000 C14H15NO2S 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 0 246.2202999999999 AuxInfo=1/0/N:17,18,16,15,14,12,13,7,8,10,9,11,6,5,4,2,3,1/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s6;s10;s7s9;s8s9;s6;s11;s14s15;s9;s11;s4;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4849442 0.2690885 0.2134003 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= 10153 NPrTT= 51143 LenC2= 9081 LenP2D= 28925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.18D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.85824794358 -1144.02583090873 -0.167582965154 -1143.68646109538 0.339369813353 -1143.56962574097 0.116835354408 -1144.42651763717 -0.856891896203 -1143.07864626615 1.347871371020 -1144.35770503871 -1.279058772559 -1144.53008289646 -0.172377857748 -1144.53251954462 -0.002436648161 -1144.53328833438 -0.000768789757 -1144.53335008105 -0.000061746673 -1144.53335359696 -0.000003515911 -1144.53327916654 0.000074430419 -1144.53327761250 0.000001554048 -1144.53327968544 -0.000002072944 -1144.53327970666 -0.000000021219 -1144.53327991873 -0.000000212070 -1144.53327993478 -0.000000016051 -1144.53327993568 -0.000000000898 -1144.53327993589 -0.000000000213 -1144.53327993588 0.000000000006 -1144.53327994 21 1.139712078690e+03 -5.475177085921e+03 1.794934037762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.66D+02 1.59D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.71D+02 3.23D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.09D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.63D-04 2.65D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.83D-08 3.17D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.96D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.70D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.974 -16.322 204.511 -20.446 2.607 158.510 413.672 -76.951 458.178 -77.289 11.795 371.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2384.200S Fri Nov 3 19:50:25 2017 -88.29549 -18.76794 -18.76765 -14.03555 -9.96229 -9.95470 -9.94505 -9.93965 -9.93861 -9.93205 -9.93117 -9.92450 -9.91751 -9.91677 -9.91158 -9.91117 -9.90673 -9.89567 -7.88680 -5.90687 -5.90445 -5.90421 -0.97429 -0.88415 -0.84786 -0.81161 -0.77485 -0.73563 -0.70544 -0.70419 -0.67601 -0.65940 -0.62705 -0.61046 -0.57883 -0.55331 -0.54516 -0.53883 -0.49162 -0.47004 -0.45182 -0.44558 -0.44086 -0.42889 -0.41582 -0.40893 -0.40411 -0.39478 -0.39325 -0.38956 -0.37734 -0.37283 -0.36071 -0.34812 -0.34375 -0.34074 -0.33188 -0.32661 -0.32047 -0.31061 -0.27089 -0.26115 -0.25516 -0.25347 -0.24411 -0.24232 -0.23727 -0.22665 -0.20079 -0.10911 -0.07875 -0.06595 -0.04362 -0.03708 -0.01802 0.00057 0.01990 0.06107 0.07153 0.07905 0.08685 0.09576 0.09600 0.10346 0.11876 0.12561 0.13109 0.13803 0.13993 0.14278 0.15186 0.16102 0.16290 0.16639 0.17016 0.17966 0.18180 0.19287 0.20384 0.21740 0.21974 0.23568 0.24427 0.24946 0.25097 0.25506 0.26619 0.27477 0.29020 0.29880 0.30951 0.31916 0.32304 0.32743 0.33007 0.33924 0.34207 0.34645 0.35516 0.35936 0.36190 0.36601 0.37412 0.37999 0.38836 0.39100 0.39141 0.39986 0.40284 0.40872 0.41351 0.42296 0.43048 0.43932 0.45499 0.46826 0.47867 0.48967 0.49703 0.50569 0.51707 0.53360 0.55448 0.58318 0.59346 0.59977 0.60631 0.61226 0.62206 0.62878 0.64301 0.65599 0.67486 0.68630 0.69384 0.71459 0.72972 0.73726 0.75303 0.77764 0.78698 0.80947 0.84509 0.85340 0.87563 0.88338 0.89241 0.90674 0.91196 0.93327 0.94523 0.96498 0.98037 0.99049 1.00987 1.01984 1.02617 1.06095 1.06562 1.07048 1.07856 1.09622 1.10724 1.13969 1.16112 1.19707 1.22600 1.24560 1.25146 1.31054 1.32152 1.40174 1.43491 1.45162 1.46011 1.58048 5.07669 5.09424 5.13162 7.40013 22.27096 22.28972 22.51020 22.53613 22.54845 22.55684 22.59242 22.62277 22.63230 22.64684 22.68015 22.68603 22.75661 22.77328 31.50427 41.42946 41.44363 191.64230 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 S O O N C 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 0.952440 -0.532310 -0.517601 -0.539845 -0.091391 0.378552 -0.262773 -0.207969 0.450022 -0.504799 0.462301 -0.366064 -0.363105 -0.398890 -0.391297 -0.189779 -0.798250 -0.803978 0.286445 0.285963 0.282622 0.292546 0.244613 0.243862 0.226645 0.233967 0.226420 0.230757 0.229296 0.245063 0.235189 0.239488 0.221861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C C C C C C C C 0.952440 -0.532310 -0.517601 -0.253400 -0.091391 0.378552 0.023190 0.074653 0.450022 -0.212253 0.462301 -0.121451 -0.119243 -0.172246 -0.157331 0.036641 -0.093135 -0.107440 0.00000 -6.89340686e-01 -2.86162635e+00 7.38402660e-01 2.32974251e+02 -1.63222191e+01 2.04511092e+02 -2.04464383e+01 2.60698291e+00 1.58510121e+02 -10.6799 -7.1817 0.0009 0.0012 0.0013 4.1138 5.9965 11.4883 20.2294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1388 10.9742 20.0296 27.4983 38.5536 75.3530 76.4268 126.6238 133.6531 187.1072 197.9693 209.3328 223.0822 256.2255 291.6483 298.1024 340.0069 378.0393 392.0788 407.0818 432.2313 437.7482 449.6686 500.9677 510.2140 544.6332 576.3708 584.0324 621.3400 690.1956 705.1309 728.7224 774.3263 785.4733 793.1922 820.2674 826.6702 848.3986 883.3349 909.6715 931.2508 957.6091 960.7014 974.0583 980.6673 984.3609 991.0492 991.9039 1007.3887 1048.1829 1048.7291 1049.5199 1094.7036 1117.9643 1168.8697 1178.6415 1183.8563 1217.7971 1232.9476 1265.9302 1295.8697 1316.9697 1380.5373 1384.3887 1390.9748 1398.1338 1399.8464 1435.8396 1470.3165 1471.1564 1472.9629 1473.9661 1474.2127 1479.3664 1581.0314 1592.0441 1593.9676 1609.5077 2979.1037 2981.3218 3060.0265 3063.7152 3090.8249 3092.5048 3118.8851 3128.5867 3134.9354 3136.8833 3153.8449 3158.1149 3159.5368 3167.7343 3386.7393 1.0226 2.5550 1.3028 3.4779 3.8085 5.2106 5.7416 6.2635 4.6919 8.9750 7.8787 3.1048 7.9420 4.7619 4.2587 4.8897 3.3673 3.8013 8.2004 2.8685 4.3969 2.8999 3.3469 3.3154 4.7046 4.8715 5.2455 5.3714 6.9526 1.9500 3.3327 4.8619 4.0769 1.8354 1.7660 2.8835 1.6375 1.2426 1.3341 1.5123 2.6698 6.2460 1.3051 1.3481 1.4145 5.8471 1.7119 3.3981 1.6018 1.5818 2.2762 1.6644 1.5916 1.2848 1.8896 1.0891 1.1388 2.9977 1.2121 4.1067 1.2643 1.2966 5.9710 6.5637 3.0538 1.2269 1.2206 2.1392 2.3248 1.1038 1.9409 1.0718 1.0654 1.3698 5.6664 6.9090 6.0005 6.0021 1.0384 1.0388 1.0957 1.0949 1.0997 1.1001 1.0862 1.0915 1.0887 1.0896 1.0978 1.0961 1.0942 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