Gaussian 09 GINC-KIMIK2079 CBGUSER 000278026 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,12,17,15,18,10,9,14,8,13,11,16,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34OOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;;s1;s4s11;s11;s11;s3s14;s15;s16s17;s12;s8;s9;s10;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6941.inp" -scrdir="/scratch/" chk=000278026.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278026 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 16 16 16 14 12 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 19 19 6 12 7 33 16 34 5 13 7 9 8 10 8 20 10 21 22 13 14 15 19 23 24 25 16 26 17 27 18 18 28 29 30 31 32 1.3647 1.4681 1.3581 1.0098 1.3754 0.9881 1.4147 1.296 1.4312 1.4061 1.4042 1.4105 1.3962 1.088 1.3911 1.0919 1.0831 1.4848 1.4003 1.4057 1.5149 1.1033 1.1033 1.1009 1.4028 1.0872 1.397 1.0893 1.4027 1.3973 1.0907 1.0841 1.0959 1.0996 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 16 5 4 4 7 1 1 8 2 2 5 6 6 7 5 5 10 6 6 9 13 13 14 1 1 1 19 19 23 4 4 11 11 11 16 11 11 17 3 3 14 15 15 18 16 16 17 12 12 12 30 30 31 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 33 34 13 7 9 9 8 10 10 5 8 8 7 20 20 10 21 21 9 22 22 14 15 15 19 23 24 23 24 24 11 25 25 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 118.686 111.5351 112.1234 123.2017 114.4405 127.5019 118.0549 113.0101 125.0625 121.9274 122.2901 116.0637 121.6461 118.0167 121.0172 120.9662 121.4573 119.3418 119.2008 118.8977 121.3157 119.7866 118.2926 121.3869 120.3125 102.8825 108.2694 108.2863 112.9663 112.9743 110.9528 118.992 126.5035 114.5026 118.1304 122.2963 119.5702 120.157 119.5518 120.2905 114.9785 122.4187 122.6026 120.8283 119.6994 119.4723 117.9683 121.2554 120.7762 111.444 111.3292 111.2907 108.1086 108.0921 106.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 33 33 34 34 13 13 5 5 4 4 9 9 4 4 7 7 1 1 10 10 1 1 8 8 2 2 5 5 5 5 21 21 14 14 15 15 13 13 15 15 13 13 14 14 1 1 1 23 23 23 24 24 24 11 11 26 26 11 11 27 27 3 3 14 14 15 15 28 28 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 12 12 12 7 7 16 16 5 5 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 10 19 23 24 5 8 14 18 7 9 11 25 2 8 2 8 10 21 10 21 7 20 7 20 9 22 9 22 6 20 6 20 6 22 6 22 4 25 4 25 16 26 16 26 17 27 17 27 30 31 32 30 31 32 30 31 32 3 18 3 18 18 28 18 28 17 29 17 29 16 29 16 29 179.9266 -0.0835 179.9708 -60.2265 60.1513 0.1412 -179.7446 179.5463 -0.647 -176.1879 4.4291 179.8557 0.3876 0.7034 -179.4171 -179.8512 0.0283 179.2962 -0.5476 -0.0674 -179.9111 179.9777 -0.0493 -0.0125 179.9605 179.9859 -0.0416 -0.0251 179.9474 179.8971 -0.0759 0.0105 -179.9625 0.0661 -179.9069 179.91 -0.0629 -145.9934 33.5368 35.0339 -145.436 -179.2896 1.3599 -0.3053 -179.6559 179.0987 -1.2202 0.1465 179.8275 179.5155 -59.6967 58.7752 63.0162 -176.196 -57.7241 -63.9615 56.8263 175.2983 -179.8447 0.349 -0.4759 179.7178 -0.0142 179.9562 -179.6928 0.2776 179.9872 0.0562 -0.2207 179.8482 0.048 179.9794 -179.9224 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8428 LenP2D= 27065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.04D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00568 0.00673 0.00799 0.01716 0.01803 0.01835 0.01984 0.01993 0.02013 0.02036 0.02045 0.02049 0.02062 0.02063 0.02071 0.02082 0.02089 0.02091 0.02104 0.02111 0.02127 0.02129 0.02148 0.02166 0.02989 0.04346 0.05479 0.05754 0.05777 0.05853 0.10981 0.13464 0.15827 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16110 0.16296 0.17998 0.21861 0.21998 0.22219 0.22793 0.23373 0.23497 0.23686 0.24580 0.24672 0.24967 0.25001 0.25064 0.25560 0.27529 0.30982 0.31863 0.33319 0.33322 0.33626 0.33718 0.33743 0.34041 0.34260 0.34641 0.34765 0.34957 0.35067 0.35154 0.35514 0.35705 0.36782 0.40759 0.41410 0.41662 0.41793 0.42744 0.43900 0.44771 0.45110 0.45217 0.45363 0.46022 0.46456 0.47231 0.49484 0.50085 0.50711 0.53240 0.56594 0.68984 RFO step: Lambda=-8.35944116D-07. 1 2 3 0.00204284 0.00000391 0.00000000 0.00000196 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 2.64335 2.79375 2.61380 1.91369 2.65702 1.86919 2.66735 2.48147 2.72305 2.67849 2.67354 2.69570 2.65150 2.06356 2.65941 2.07129 2.06535 2.77755 2.68353 2.69454 2.88370 2.09595 2.09595 2.09405 2.66584 2.07030 2.65726 2.06609 2.67538 2.67691 2.07008 2.07430 2.08850 2.08488 2.08488 2.06559 1.81220 1.93740 2.18065 1.96391 2.25322 2.06605 2.00759 2.16369 2.11191 2.05288 2.11155 2.11875 2.07462 2.09840 2.11016 2.11123 2.09869 2.07327 2.08380 2.11261 2.08677 2.06724 2.13296 2.08298 1.86146 1.90846 1.90861 1.94327 1.94325 1.89820 2.14354 2.12827 2.01137 2.09708 2.11329 2.07281 2.09254 2.07795 2.11270 2.03421 2.14416 2.10481 2.11036 2.09285 2.07998 2.07861 2.10457 2.10001 1.92215 1.93128 1.93119 1.89405 1.89407 1.89009 3.13970 -0.00121 -3.13747 -1.03426 1.04243 0.00237 -3.13899 -3.13856 0.00302 3.13223 -0.01073 3.13752 -0.00419 -0.00087 3.14050 -3.14126 0.00011 -3.13975 0.00013 0.00041 3.14029 -3.14053 0.00083 0.00040 -3.14142 3.14098 -0.00040 0.00011 -3.14127 3.14085 -0.00051 -0.00051 3.14132 -0.00052 3.14086 -3.14042 0.00096 3.13056 -0.01093 -0.01172 3.12998 -3.14091 0.00003 0.00135 -3.14089 -3.14134 -0.00151 -0.00044 3.13939 3.14155 -1.04754 1.04748 1.06082 -3.12828 -1.03325 -1.06072 1.03337 3.12840 3.14021 -0.00136 -0.00075 3.14087 -0.00047 3.14048 -3.14026 0.00069 -3.14113 0.00085 0.00045 -3.14076 0.00047 -3.14150 -3.14048 0.00073 0.00012 -0.00004 0.00034 0.00021 0.00014 0.00007 -0.00013 0.00004 -0.00004 0.00002 -0.00013 0.00001 -0.00010 0.00002 -0.00006 -0.00003 0.00001 -0.00018 -0.00012 0.00007 0.00000 0.00002 0.00001 0.00001 -0.00010 0.00002 -0.00004 -0.00003 -0.00004 -0.00009 -0.00002 0.00003 0.00001 -0.00003 -0.00004 -0.00020 -0.00002 -0.00009 -0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00008 0.00009 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00011 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00009 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00012 0.00012 0.00018 -0.00008 0.00011 0.00003 0.00007 -0.00005 0.00005 -0.00001 -0.00018 0.00022 -0.00004 0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00014 0.00003 0.00007 0.00001 0.00001 0.00002 -0.00004 0.00006 0.00009 -0.00001 0.00003 -0.00010 -0.00001 0.00010 0.00003 -0.00001 -0.00001 -0.00001 -0.00011 -0.00023 0.00004 0.00008 -0.00014 0.00006 -0.00001 0.00010 -0.00009 0.00001 0.00001 -0.00002 0.00007 0.00006 -0.00012 -0.00012 0.00005 0.00007 0.00010 -0.00001 -0.00010 0.00024 -0.00031 0.00007 0.00009 -0.00005 0.00002 0.00004 0.00002 -0.00011 -0.00009 -0.00012 0.00020 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00007 0.00010 -0.00003 -0.00007 -0.00007 0.00007 0.00001 0.00011 -0.00008 -0.00003 -0.00023 0.00002 0.00001 0.00004 0.00005 0.00013 -0.00005 -0.00001 -0.00035 -0.00028 -0.00043 0.00015 0.00016 -0.00009 -0.00025 0.00046 -0.00030 0.00152 0.00077 -0.00026 -0.00027 0.00041 0.00040 0.00035 0.00035 -0.00044 -0.00045 -0.00025 -0.00023 -0.00029 -0.00027 0.00020 0.00030 0.00025 0.00035 -0.00004 -0.00007 -0.00003 -0.00006 0.00013 0.00004 0.00013 0.00004 0.00333 0.00404 0.00382 0.00453 -0.00023 0.00010 -0.00071 -0.00038 -0.00013 0.00039 0.00037 0.00089 -0.00017 -0.00026 -0.00009 -0.00019 -0.00027 -0.00010 -0.00009 -0.00018 0.00000 0.00047 0.00063 0.00015 0.00031 0.00005 0.00057 -0.00048 0.00004 -0.00003 -0.00038 -0.00020 -0.00055 -0.00014 0.00021 -0.00065 -0.00030 0.00013 -0.00013 0.00048 0.00038 0.00023 0.00010 -0.00028 0.00010 -0.00019 0.00009 -0.00010 -0.00013 -0.00013 0.00001 -0.00003 -0.00009 0.00006 -0.00045 -0.00009 0.00017 -0.00003 0.00005 0.00002 0.00002 -0.00015 0.00003 -0.00010 -0.00006 -0.00007 -0.00006 -0.00004 0.00002 0.00003 -0.00008 -0.00008 -0.00074 0.00008 -0.00028 -0.00022 -0.00016 0.00011 0.00005 0.00020 -0.00030 0.00010 -0.00034 0.00038 -0.00003 0.00001 0.00012 -0.00012 -0.00004 0.00011 -0.00007 -0.00008 -0.00014 0.00022 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00001 0.00003 0.00003 -0.00012 0.00041 -0.00054 0.00013 0.00005 -0.00016 0.00010 -0.00004 -0.00013 0.00017 0.00016 -0.00012 -0.00004 -0.00002 0.00008 -0.00006 0.00008 -0.00007 -0.00001 -0.00045 0.00004 0.00003 0.00006 0.00006 0.00027 0.00018 0.00026 -0.00064 -0.00056 -0.00068 -0.00028 -0.00066 0.00021 0.00048 -0.00445 -0.00552 -0.00097 -0.00054 -0.00094 -0.00055 0.00000 0.00038 0.00068 0.00027 -0.00044 -0.00084 -0.00032 -0.00033 -0.00039 -0.00040 0.00026 0.00088 0.00034 0.00096 0.00042 0.00043 0.00003 0.00004 0.00009 -0.00052 0.00048 -0.00012 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-0.00005 0.00019 -0.00016 -0.00003 -0.00068 0.00006 0.00004 0.00010 0.00011 0.00040 0.00013 0.00025 -0.00099 -0.00084 -0.00111 -0.00013 -0.00050 0.00013 0.00023 -0.00400 -0.00582 0.00054 0.00022 -0.00120 -0.00082 0.00041 0.00078 0.00103 0.00062 -0.00088 -0.00129 -0.00057 -0.00055 -0.00069 -0.00067 0.00046 0.00117 0.00059 0.00130 0.00038 0.00037 0.00000 -0.00002 0.00022 -0.00049 0.00062 -0.00009 0.00264 0.00294 0.00279 0.00309 -0.00023 -0.00030 -0.00038 -0.00045 -0.00018 0.00063 -0.00003 0.00078 -0.00033 -0.00062 -0.00005 -0.00044 -0.00072 -0.00016 -0.00024 -0.00052 0.00004 0.00062 0.00052 0.00068 0.00058 0.00031 0.00071 -0.00052 -0.00012 -0.00034 -0.00059 -0.00024 -0.00048 -0.00018 0.00007 -0.00058 -0.00033 2.64361 2.79375 2.61446 1.91399 2.65736 1.86932 2.66714 2.48153 2.72292 2.67858 2.67326 2.69579 2.65133 2.06362 2.65933 2.07120 2.06541 2.77710 2.68329 2.69473 2.88374 2.09600 2.09598 2.09410 2.66565 2.07038 2.65724 2.06602 2.67534 2.67675 2.07004 2.07442 2.08855 2.08479 2.08478 2.06484 1.81217 1.93688 2.18047 1.96382 2.25319 2.06617 2.00778 2.16349 2.11192 2.05255 2.11194 2.11870 2.07469 2.09857 2.10992 2.11106 2.09885 2.07327 2.08382 2.11247 2.08689 2.06748 2.13268 2.08303 1.86156 1.90847 1.90862 1.94334 1.94330 1.89797 2.14386 2.12761 2.01171 2.09714 2.11313 2.07291 2.09245 2.07780 2.11294 2.03448 2.14401 2.10470 2.11026 2.09299 2.07993 2.07880 2.10441 2.09997 1.92147 1.93134 1.93123 1.89415 1.89418 1.89049 3.13983 -0.00096 -3.13846 -1.03510 1.04133 0.00225 -3.13949 -3.13843 0.00325 3.12823 -0.01654 3.13807 -0.00396 -0.00206 3.13967 -3.14085 0.00089 -3.13872 0.00075 -0.00047 3.13900 -3.14110 0.00027 -0.00029 3.14109 3.14144 0.00077 0.00070 -3.13997 3.14123 -0.00014 -0.00051 3.14130 -0.00030 3.14037 -3.13980 0.00087 3.13319 -0.00799 -0.00894 3.13307 -3.14115 -0.00027 0.00097 -3.14134 -3.14152 -0.00088 -0.00047 3.14017 3.14122 -1.04816 1.04743 1.06038 -3.12900 -1.03341 -1.06096 1.03285 3.12844 3.14083 -0.00084 -0.00006 3.14145 -0.00016 3.14119 -3.14078 0.00057 -3.14147 0.00027 0.00021 -3.14124 0.00030 -3.14144 -3.14106 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000054 0.009468 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058646e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 19 19 6 12 7 33 16 34 5 13 7 9 8 10 8 20 10 21 22 13 14 15 19 23 24 25 16 26 17 27 18 18 28 29 30 31 32 1.3988 1.4784 1.3832 1.0127 1.406 0.9891 1.4115 1.3131 1.441 1.4174 1.4148 1.4265 1.4031 1.092 1.4073 1.0961 1.0929 1.4698 1.4201 1.4259 1.526 1.1091 1.1091 1.1081 1.4107 1.0956 1.4062 1.0933 1.4158 1.4166 1.0954 1.0977 1.1052 1.1033 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 6 7 16 5 4 4 7 1 1 8 2 2 5 6 6 7 5 5 10 6 6 9 13 13 14 1 1 1 19 19 23 4 4 11 11 11 16 11 11 17 3 3 14 15 15 18 16 16 17 12 12 12 30 30 31 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 33 34 13 7 9 9 8 10 10 5 8 8 7 20 20 10 21 21 9 22 22 14 15 15 19 23 24 23 24 24 11 25 25 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 118.3495 103.8316 111.0046 124.9418 112.5237 129.1002 118.376 115.0262 123.9702 121.0036 117.6214 120.983 121.3956 118.8671 120.2294 120.9035 120.9645 120.2459 118.7896 119.3932 121.0439 119.5629 118.4443 122.2097 119.3459 106.654 109.3469 109.3556 111.341 111.3402 108.7588 122.8158 121.9409 115.2433 120.1537 121.0828 118.7634 119.8935 119.0576 121.0488 116.5519 122.8513 120.5968 120.9145 119.9112 119.1743 119.0955 120.5829 120.3216 110.1311 110.6542 110.6493 108.5209 108.5223 108.2943 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 6 6 6 33 33 34 34 13 13 5 5 4 4 9 9 4 4 7 7 1 1 10 10 1 1 8 8 2 2 5 5 5 5 21 21 14 14 15 15 13 13 15 15 13 13 14 14 1 1 1 23 23 23 24 24 24 11 11 26 26 11 11 27 27 3 3 14 14 15 15 28 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 12 12 12 7 7 16 16 5 5 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 10 19 23 24 5 8 14 18 7 9 11 25 2 8 2 8 10 21 10 21 7 20 7 20 9 22 9 22 6 20 6 20 6 22 6 22 4 25 4 25 16 26 16 26 17 27 17 27 30 31 32 30 31 32 30 31 32 3 18 3 18 18 28 18 28 17 29 17 29 16 29 16 179.8916 -0.0693 -179.7638 -59.2586 59.727 0.136 -179.8511 -179.826 0.1729 179.4637 -0.6145 179.7669 -0.2398 -0.0498 179.9373 -179.9807 0.0063 -179.8942 0.0075 0.0236 179.9253 -179.9392 0.0475 0.023 180.0096 179.9647 -0.0229 0.0061 -179.9815 179.9575 -0.0291 -0.0292 179.9843 -0.0297 179.9581 -179.9328 0.055 179.3676 -0.6261 -0.6718 179.3346 -179.961 0.0018 0.0772 -179.96 -179.9853 -0.0865 -0.025 179.8738 179.9976 -60.0199 60.0164 60.7803 -179.2372 -59.2009 -60.775 59.2076 179.2439 179.9209 -0.078 -0.0428 179.9583 -0.0272 179.936 -179.9239 0.0393 -179.9733 0.0488 0.0256 -179.9523 0.0271 -179.9949 -179.9363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,12,17,15,18,10,9,14,8,13,11,16,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34OOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;;s1;s4s11;s11;s11;s3s14;s15;s16s17;s12;s8;s9;s10;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644797 0.000000 11.155904 8.256905 0.000000 5.570172 2.745592 5.896130 0.000000 4.167311 2.443233 7.131753 1.414657 0.000000 1.364717 3.617376 9.812495 4.214785 2.806733 0.000000 3.594391 1.358123 8.222906 2.392660 1.431161 2.400584 0.000000 2.309168 2.336687 9.506810 3.699977 2.468669 1.404164 1.396189 0.000000 3.697336 3.694321 7.597612 2.529850 1.406062 2.412717 2.432709 2.825479 0.000000 2.462460 4.163290 8.957730 3.780292 2.440018 1.410527 2.806166 2.460921 1.391105 0.000000 7.889069 4.853792 3.626115 2.397810 3.734723 6.524451 4.775089 6.097290 4.464069 5.845122 0.000000 1.468126 5.998535 11.807570 6.515261 5.105769 2.437481 4.834817 3.676124 4.272163 2.882822 8.701261 0.000000 6.473768 4.035322 4.819222 1.296016 2.385127 5.111525 3.615588 4.835725 2.981708 4.366182 1.484754 7.231598 0.000000 8.869212 6.081276 2.342894 3.582284 4.807539 7.515393 5.936635 7.210992 5.320622 6.698641 1.400347 9.566599 2.477178 0.000000 8.432251 4.824399 4.144883 2.931146 4.319273 7.089568 5.071407 6.446520 5.286586 6.610685 1.405724 9.381718 2.520832 2.433947 0.000000 10.187962 7.057112 1.375379 4.753211 6.068937 8.828142 7.097080 8.424108 6.681283 8.065051 2.404444 10.934151 3.757962 1.402842 2.771359 0.000000 9.817063 6.031142 3.681114 4.300986 5.701844 8.476462 6.407110 7.793042 6.658989 7.996004 2.429182 10.775920 3.798241 2.814334 1.397035 2.399655 0.000000 10.640328 7.066592 2.434666 5.073761 6.473602 9.280244 7.328675 8.708174 7.282663 8.661427 2.819355 11.507889 4.303896 2.460864 2.430021 1.402658 1.397323 0.000000 2.332812 6.936298 13.253237 7.837306 6.423389 3.634066 5.926927 4.616569 5.721898 4.346342 10.096121 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9.090992 11.494135 11.068785 12.850151 12.468561 13.309421 1.103269 4.721118 6.914002 4.647946 2.533215 3.105195 8.955936 11.310315 10.491101 12.999452 14.393122 1.792575 1.788452 0.000000 5.547219 1.012680 7.493875 1.955729 2.312038 4.324564 1.899576 3.207905 3.723718 4.537647 3.811330 6.795089 3.161544 5.220614 3.555911 6.159047 4.833632 6.011371 7.956784 3.643964 4.434796 5.606540 6.945610 6.951870 4.072962 5.770977 2.664814 5.120458 6.984489 8.902608 8.039029 8.033652 0.000000 12.268368 9.116567 0.989131 6.867221 8.125227 10.881042 9.233600 10.548950 8.590125 9.987643 4.435948 12.882403 5.710429 3.239342 4.708981 1.988047 3.945889 2.542521 14.383688 11.405972 7.993976 10.468219 12.626301 12.627288 5.803211 3.556608 5.790524 4.667275 2.389334 14.965233 14.718539 14.717640 8.134413 0.000000 1.2531014 0.1156746 0.1060460 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8384 LenP2D= 26875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.24D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.582041413284 -859.695107999192 -0.113066585908 -859.867074814903 -0.171966815711 -859.874741723866 -0.007666908963 -859.884401111246 -0.009659387380 -859.885758392491 -0.001357281246 -859.885833341451 -0.000074948960 -859.885839418671 -0.000006077220 -859.885926986170 -0.000087567499 -859.885926536712 0.000000449458 -859.885927294751 -0.000000758039 -859.885927329802 -0.000000035051 -859.885927356166 -0.000000026364 -859.885927356983 -0.000000000817 -859.885927357023 -0.000000000040 -859.885927357033 -0.000000000010 -859.885927357 16 8.564814151819e+02 -4.540049501852e+03 1.556933634801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00867869e-01 7.96567698e-01 7.17068944e-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 34 8 8 8 7 6 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 0.016230888 -0.000129452 -0.001121074 -0.024365796 -0.020471598 -0.010998364 -0.018042224 0.018547645 -0.003588851 0.017466429 -0.006368009 -0.002438745 -0.005055589 -0.007111139 -0.002614600 -0.006124133 -0.008754320 -0.005169926 0.005716261 0.005169503 0.002747179 -0.004546655 0.004076083 0.002943476 -0.007742329 0.004601939 0.002990659 0.003151124 0.004245334 0.002190360 0.017525334 0.009235945 0.004089515 0.000896761 -0.008393041 -0.005370370 -0.024301471 -0.003614583 -0.001242898 -0.004305253 -0.003599403 0.003013918 0.004380776 -0.011331143 -0.001365774 0.002653081 0.003128118 -0.000175301 -0.000159844 -0.011959823 0.000579429 0.001122948 0.001153110 -0.000296190 0.008999254 0.001961190 0.000556047 0.001255083 -0.001126342 -0.000785186 -0.000637555 0.002226894 0.001788731 0.003294941 0.005092695 0.003042810 0.001519210 0.004815821 0.001709078 0.001605904 0.003810873 0.003402194 0.005210656 0.004358142 -0.001207245 0.000792402 0.004500015 0.000005800 0.003089389 -0.001192887 0.000789692 -0.000998085 -0.003232323 0.000657213 -0.008840840 -0.001028335 -0.000393836 0.003796586 0.004526769 0.002508784 -0.001400769 -0.001846515 0.003175243 -0.001868504 0.001907061 -0.002851092 0.010082018 0.006648779 0.003534770 -0.000399999 0.000152995 -0.000105450 0.024365796 0.006974370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.899828482056 -859.900200819617 -0.000372337560 -859.900201730981 -0.000000911364 -859.900216876693 -0.000015145712 -859.900213860274 0.000003016419 -859.900217515660 -0.000003655386 -859.900217530509 -0.000000014849 -859.900217581090 -0.000000050581 -859.900217581630 -0.000000000539 -859.900217581777 -0.000000000148 -859.900217581816 -0.000000000038 -859.900217582 11 8.557491071623e+02 -4.514818287597e+03 1.544622715951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 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 V V V V V -18.799940 -18.793784 -18.774620 -14.013283 -9.977394 -9.970986 -9.965021 -9.960135 -9.948481 -9.935794 -9.926837 -9.919130 -9.918011 -9.917207 -9.913351 -9.908962 -9.907271 -9.898620 -9.895971 -0.977738 -0.970152 -0.963785 -0.859401 -0.786446 -0.770712 -0.714004 -0.700443 -0.683138 -0.678082 -0.658429 -0.606022 -0.581662 -0.570785 -0.556550 -0.538078 -0.528023 -0.495365 -0.483545 -0.464897 -0.453992 -0.452583 -0.433250 -0.423094 -0.411168 -0.404255 -0.393848 -0.384141 -0.377087 -0.371924 -0.365618 -0.360831 -0.346757 -0.344132 -0.343063 -0.338580 -0.330154 -0.325475 -0.304714 -0.303803 -0.296430 -0.294014 -0.281439 -0.264169 -0.237637 -0.225986 -0.206984 -0.200871 -0.181144 -0.098022 -0.039999 -0.031651 -0.017172 0.015322 0.026037 0.050018 0.068893 0.081776 0.086613 0.089292 0.097678 0.100116 0.117795 0.118996 0.132405 0.142772 0.146927 0.151887 0.156104 0.159761 0.160871 0.175462 0.179449 0.181226 0.185202 0.194451 0.204688 0.217719 0.220427 0.227085 0.238208 0.250118 0.251687 0.262907 0.266968 0.268166 0.279526 0.280906 0.291841 0.294274 0.303116 0.307727 0.309650 0.318514 0.324677 0.329719 0.335320 0.344848 0.354152 0.358846 0.359232 0.371221 0.376580 0.377036 0.383471 0.387498 0.391213 0.392435 0.403819 0.408585 0.411930 0.414791 0.421776 0.427311 0.433247 0.445568 0.454289 0.469517 0.473335 0.479031 0.486474 0.508039 0.518691 0.521949 0.525180 0.553676 0.587799 0.597036 0.607194 0.609738 0.617473 0.632628 0.644138 0.648076 0.663704 0.693386 0.701430 0.709340 0.722617 0.735244 0.741984 0.749899 0.820159 0.821491 0.839686 0.853668 0.859940 0.877145 0.897998 0.907159 0.923150 0.936120 0.940675 0.952545 0.972450 0.995896 1.002110 1.018287 1.025301 1.040776 1.062201 1.066891 1.076633 1.077541 1.082134 1.098837 1.137143 1.159169 1.171273 1.201284 1.221982 1.259723 1.278224 1.281264 1.329098 1.339972 1.436619 1.452709 1.548843 1.709798 1.744970 1.813934 22.253717 22.320622 22.495191 22.503850 22.533066 22.539368 22.573376 22.613661 22.623897 22.641761 22.671370 22.695954 22.715787 22.769243 22.779425 31.553234 41.510420 41.539406 41.569376 29.116959 29.115964 29.116368 22.045522 15.957036 15.957179 15.955221 15.959577 15.954369 15.954610 15.954451 15.954992 15.955904 15.954609 15.953584 15.954556 15.954532 15.953283 15.956319 2.581279 2.525562 2.522206 1.978909 1.559006 1.616283 1.612560 1.597515 1.717853 1.693047 1.808179 1.665844 1.544535 1.588438 1.504532 1.663455 1.620584 1.551744 1.537736 1.411834 1.570727 1.270055 1.039542 1.595907 1.474838 1.489258 1.293991 1.283839 1.130381 1.472898 1.244370 1.547452 1.343040 1.301364 1.481763 1.726428 1.534839 1.386401 1.869330 1.382331 2.163206 1.544981 2.070987 1.415012 1.362970 1.856475 1.658270 1.710193 1.627567 1.558575 1.449543 1.545733 1.777296 1.801301 1.477562 2.053048 1.641490 1.250009 1.379513 1.212925 1.356473 1.724762 1.379520 1.958043 1.225375 1.407501 1.373189 1.900760 1.546891 1.216136 1.191073 1.514909 2.023967 1.099629 1.445221 1.363199 1.777338 1.244132 1.328778 1.688813 2.005411 1.322815 1.554930 1.193563 1.393412 1.601457 1.261520 1.358241 1.415018 1.610146 1.619487 1.288625 1.661771 1.712110 1.658794 1.374273 1.350002 1.599777 2.006890 1.900154 1.423871 1.713344 1.515407 1.668380 1.991163 2.137455 2.097030 1.467013 2.072232 1.513288 2.182151 2.366812 2.543821 2.162111 1.443207 2.305256 2.322998 1.524672 2.420156 1.498307 2.147917 2.274058 2.310730 1.550603 2.235073 2.007921 2.130192 2.774236 2.238123 3.180046 2.393182 2.215815 2.814991 2.218821 2.814141 2.615178 2.617595 2.420608 2.193807 2.384699 2.244971 2.575239 2.786224 2.557682 2.862837 2.670874 2.940683 2.817748 2.659499 2.842697 2.840932 2.771926 2.983411 2.884329 2.874745 2.810998 2.768150 2.914451 2.838158 2.829360 2.711733 2.456263 2.640500 2.857457 2.804053 2.761338 2.864426 2.656688 2.921632 2.896162 2.773545 2.710770 2.661400 2.743995 2.775140 2.944153 2.980267 2.970477 3.774862 5.070136 5.130396 5.351705 57.410418 57.409901 57.404911 57.409423 57.407803 57.406357 57.404950 57.401019 57.383078 57.396202 57.395306 57.395997 57.398730 57.381216 57.383271 80.067708 105.845761 105.844708 105.841927 8.557491071623D+02 PT2044.500S 2018-03-25T21:34:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C 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 -0.244728 -0.417874 -0.433251 -0.093428 0.101321 0.388602 0.187586 -0.516551 -0.272355 -0.402564 0.446880 -0.247704 -0.358948 -0.521310 -0.418728 0.321521 -0.180056 -0.427628 -0.696100 0.280535 0.229579 0.248995 0.212262 0.212212 0.209880 0.263865 0.256915 0.228808 0.230798 0.208598 0.235872 0.236214 0.375427 0.355356 0.00000 -9.97099 -9.96502 -9.96013 -9.94848 -9.93579 -9.92684 -9.91913 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85933 0.94596 0.90841 1.00996 1.12839 1.28839 0.21761 0.31129 0.45745 1.13231 0.85942 0.94948 0.90130 1.05871 1.12205 1.27400 0.25249 0.36176 0.50346 1.13231 0.85944 0.94857 0.89957 0.99793 1.15460 1.30161 0.20960 0.41418 0.52113 1.15959 0.83049 0.86599 0.73900 0.94961 1.13208 0.88283 -0.02732 0.30292 0.30855 1.17426 0.81411 0.75375 0.35162 0.83349 0.91705 0.86679 -0.05054 -0.03394 0.22221 1.17449 0.81401 0.77927 0.30484 0.76410 0.94999 0.80756 -0.03942 -0.11266 0.17616 1.17446 0.81387 0.77491 0.34169 0.93468 0.80876 0.78587 -0.04486 0.05987 0.18807 1.17425 0.81413 0.74221 0.55859 0.90924 0.91885 0.83274 0.13443 0.16220 0.24825 1.17436 0.81403 0.74976 0.54085 0.92334 0.91763 0.77684 0.06771 0.09420 0.23172 1.17428 0.81413 0.74169 0.54269 0.90965 0.90932 0.82678 0.03147 0.14472 0.27857 1.17439 0.81391 0.75908 0.42022 0.90741 0.90970 0.78206 -0.14563 -0.27071 0.16802 1.17442 0.81421 0.74811 0.60921 0.86153 0.76726 0.95095 0.05710 0.08997 0.17157 1.17439 0.81404 0.76514 0.55591 0.90718 0.91328 0.76468 0.03699 0.22942 0.21968 1.17432 0.81402 0.74705 0.57312 0.90468 0.92828 0.79931 0.11332 0.18489 0.24951 1.17435 0.81404 0.75006 0.56075 0.92817 0.90939 0.78049 0.11466 0.14399 0.22731 1.17447 0.81401 0.77588 0.31681 0.88265 0.83793 0.80594 -0.05740 -0.02888 0.17802 1.17442 0.81412 0.75686 0.51405 0.91818 0.91936 0.76512 -0.03890 0.12872 0.23109 1.17434 0.81416 0.74638 0.53831 0.92911 0.88914 0.81042 0.17447 0.06784 0.25623 1.17422 0.81433 0.72510 0.69168 0.85765 0.92526 0.93687 0.11942 0.20544 0.23464 0.50701 0.21908 0.51602 0.25471 0.51615 0.23989 0.51473 0.27554 0.51472 0.27541 0.51679 0.27928 0.51051 0.24076 0.51338 0.23644 0.51537 0.25644 0.51279 0.26378 0.50752 0.28520 0.50824 0.25806 0.50823 0.25809 0.45665 0.17330 0.48437 0.15901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C 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 -0.259135 -0.414965 -0.438923 -0.143736 0.151214 0.381680 0.162690 -0.494886 -0.290436 -0.373309 0.481560 -0.244336 -0.380712 -0.488509 -0.403220 0.300563 -0.183025 -0.400406 -0.684616 0.273904 0.229264 0.243953 0.209728 0.209865 0.203930 0.248728 0.250184 0.228192 0.223428 0.207279 0.233700 0.233680 0.370048 0.356622 0.00000 -5.17253325e-01 1.16133725e+00 3.25462636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3147 2.9518 0.8272 3.3356 -68.3762 -110.3467 -117.0551 18.2572 4.0272 1.6526 30.2165 -11.7541 -18.4624 18.2572 4.0272 1.6526 -154.5858 -13.8150 -3.5799 10.4898 28.4043 12.0547 7.4300 -6.8603 0.3166 -0.7602 -8277.0079 -1090.1409 -222.5344 233.3537 118.6907 7.8094 -130.7947 104.2737 -140.2903 -2020.3796 -2017.5162 -224.0562 -9.4786 73.8205 -35.8151 0 -859.9002176 7.762E-9 9.575E-5 22.4652102,-8.738862,-13.7263482,13.5738148,2.9941409,1.2286918 C01 [X(C15H15N1O3)] -0.5172533 1.1613373 0.3254626 @ 0.000202849 -0.000045202 -0.000018088 -0.000009635 -0.000313839 -0.000104885 -0.000041258 0.000171019 0.000038007 0.000183851 0.000048582 -0.000130035 -0.000087094 -0.000105546 0.000097326 -0.000203501 -0.000078934 -0.000007807 0.000310046 0.000262615 0.000040882 -0.000023879 0.000180965 0.000053066 -0.000004215 0.000074458 -0.000007528 -0.000062850 -0.000002098 0.000025588 0.000110138 0.000251348 0.000100383 -0.000046973 0.000002521 0.000012355 -0.000302568 -0.000077194 -0.000044936 -0.000073535 -0.000147279 -0.000051914 -0.000044847 -0.000121002 -0.000059588 0.000170163 -0.000108735 -0.000029910 -0.000030332 0.000039145 -0.000006382 0.000123786 -0.000018378 -0.000008910 0.000068482 -0.000156763 -0.000041674 -0.000013933 -0.000022760 -0.000024062 0.000028242 -0.000021268 -0.000008242 0.000022948 0.000009554 -0.000025310 -0.000012532 0.000025333 0.000007402 -0.000015505 0.000019826 0.000001799 0.000078581 -0.000017324 0.000030227 0.000030778 0.000004253 0.000025614 0.000007484 0.000030187 0.000038562 -0.000008570 0.000018391 0.000018662 -0.000025537 -0.000003433 0.000007684 -0.000046114 0.000042954 0.000011450 -0.000014982 0.000042569 -0.000000311 -0.000017279 0.000033176 0.000025806 -0.000201449 0.000048388 0.000052875 -0.000050762 -0.000065529 -0.000018104 242.16539999999986 AuxInfo=1/0/N:19,12,17,15,18,10,9,14,8,13,11,16,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34OOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;;s1;s4s11;s11;s11;s3s14;s15;s16s17;s12;s8;s9;s10;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278026 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,12,17,15,18,10,9,14,8,13,11,16,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34OOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;;s1;s4s11;s11;s11;s3s14;s15;s16s17;s12;s8;s9;s10;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7538.inp" -scrdir="/scratch/" chk=000278026-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278026 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 16 16 16 14 12 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 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 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 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 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| 0.000345 0.000098 0.076479 0.020802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.178855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.5462809301 220 516 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,12,17,15,18,10,9,14,8,13,11,16,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34OOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;;s1;s4s11;s11;s11;s3s14;s15;s16s17;s12;s8;s9;s10;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798143 0.000000 11.384310 8.449978 0.000000 5.628650 2.624117 6.089037 0.000000 4.233315 2.416128 7.291074 1.411501 0.000000 1.398803 3.702614 10.005407 4.237485 2.836820 0.000000 3.665321 1.383163 8.460934 2.372135 1.440978 2.426321 0.000000 2.373309 2.424868 9.742957 3.689971 2.480260 1.414775 1.403112 0.000000 3.754602 3.702526 7.677613 2.554388 1.417398 2.446625 2.454953 2.845976 0.000000 2.494286 4.209558 9.066885 3.806675 2.458065 1.426503 2.826957 2.472974 1.407298 0.000000 7.996866 4.747362 3.708755 2.444720 3.773402 6.598063 4.800573 6.134688 4.526989 5.920689 0.000000 1.478391 6.135703 11.954335 6.562292 5.153782 2.471081 4.895963 3.736084 4.306864 2.900294 8.795859 0.000000 6.586754 3.921954 4.876997 1.313138 2.416573 5.190829 3.629085 4.869320 3.057629 4.454132 1.469815 7.336789 0.000000 9.029675 6.137320 2.395890 3.701350 4.899071 7.641713 6.071191 7.347108 5.371984 6.776327 1.420061 9.676270 2.482991 0.000000 8.532030 4.567335 4.232215 2.943316 4.352310 7.154665 5.025430 6.425849 5.402671 6.726789 1.425891 9.505288 2.535296 2.456506 0.000000 10.368757 7.134710 1.406036 4.893621 6.183100 8.973767 7.253915 8.581768 6.755190 8.162068 2.453412 11.062048 3.783251 1.410700 2.827583 0.000000 9.936143 5.843240 3.751384 4.346761 5.757028 8.560395 6.404734 7.807559 6.774453 8.116267 2.451329 10.908822 3.812320 2.822712 1.406158 2.441597 0.000000 10.788160 7.022464 2.478090 5.165326 6.555369 9.392176 7.408780 8.795516 7.371471 8.764748 2.844652 11.634078 4.313937 2.455108 2.455734 1.415751 1.416557 0.000000 2.409853 7.189899 13.462387 7.944983 6.534353 3.729403 6.074040 4.770334 5.795539 4.396357 10.241451 1.525989 8.794056 11.166905 10.876617 12.543762 12.282772 13.067637 0.000000 2.576739 2.687528 10.636880 4.548131 3.473459 2.179368 2.176006 1.091989 3.937935 3.461044 6.970818 4.052953 5.794407 8.246474 7.094917 9.423696 8.435984 9.519797 4.775891 0.000000 4.647323 4.596200 7.043363 2.863563 2.185297 3.435119 3.456946 3.941964 1.096080 2.160465 4.284307 4.951161 2.869626 4.863540 5.387761 6.273645 6.680971 7.072761 6.474654 5.033880 0.000000 2.780731 5.302402 9.515578 4.710310 3.442617 2.199415 3.919886 3.465635 2.166265 1.092933 6.629630 2.587801 5.165195 7.325805 7.565424 8.733353 8.929229 9.462565 4.104408 4.367727 2.474414 0.000000 2.121847 6.369743 11.686350 6.529676 5.157294 2.755706 5.084850 4.070297 4.183017 2.839626 8.656730 1.109126 7.198891 9.459361 9.443391 10.851808 10.833027 11.488641 2.188762 4.520921 4.695551 2.341136 0.000000 2.121961 6.374595 11.686293 6.536674 5.163441 2.759135 5.089770 4.073600 4.189367 2.845296 8.663715 1.109130 7.203890 9.461739 9.456328 10.855755 10.846304 11.497701 2.188755 4.522684 4.702715 2.346931 1.803201 0.000000 6.542064 4.699898 4.877274 2.119414 2.716475 5.188237 4.116095 5.168856 2.805152 4.189611 2.185747 7.079901 1.108125 2.630359 3.490200 4.039174 4.636979 4.870901 8.585353 6.187778 2.236203 4.695616 6.856432 6.857646 0.000000 8.922818 6.604987 2.583555 4.020769 4.999914 7.569897 6.312644 7.479650 5.177455 6.542264 2.196182 9.410253 2.708996 1.095556 3.458889 2.162797 3.918046 3.437390 10.926709 8.455462 4.475134 6.941738 9.132751 9.130128 2.382100 0.000000 7.965858 3.669181 5.325113 2.638917 3.957291 6.629996 4.342298 5.738555 5.193052 6.410319 2.177813 9.056056 2.755431 3.442275 1.093326 3.920839 2.181403 3.450996 10.354716 6.294311 5.400476 7.345148 9.064206 9.081301 3.843316 4.359495 0.000000 10.479791 6.095622 4.643495 5.025741 6.407647 9.135843 6.857080 8.250454 7.541491 8.832206 3.445168 11.544712 4.702257 3.918132 2.171059 3.431615 1.095440 2.172437 12.863745 8.764125 7.558756 9.707625 11.514973 11.531744 5.611472 5.013407 2.516344 0.000000 11.871517 7.997026 2.747123 6.244215 7.640754 10.477154 8.455153 9.848896 8.469128 9.862232 3.942323 12.729857 5.411581 3.451196 3.448532 2.188739 2.186672 1.097674 14.159852 10.542764 8.159566 10.557623 12.582901 12.592543 5.947408 4.342312 4.357492 2.504729 0.000000 3.384003 8.181065 14.022000 8.732576 7.324247 4.602503 7.005860 5.756374 6.435545 5.030889 10.947858 2.170474 9.483713 11.783981 11.675622 13.179965 13.078929 13.789828 1.105184 5.843680 6.980875 4.519898 2.536425 2.536380 9.166995 11.455590 11.218203 13.711745 14.886618 0.000000 2.660961 7.223604 13.813750 8.182018 6.790293 3.995545 6.201850 4.863053 6.174828 4.818020 10.518579 2.175668 9.094966 11.496132 11.079765 12.853510 12.480034 13.317220 1.103269 4.722767 6.918898 4.650921 3.105243 2.533321 8.956918 11.308278 10.505775 13.014212 14.401523 1.792559 0.000000 2.660859 7.219360 13.813738 8.176439 6.785622 3.993170 6.197835 4.860308 6.170501 4.814643 10.512830 2.175606 9.090992 11.494135 11.068785 12.850151 12.468561 13.309421 1.103268 4.721117 6.914003 4.647947 2.533215 3.105195 8.955936 11.310315 10.491101 12.999452 14.393122 1.792574 1.788452 0.000000 5.547219 1.012679 7.493876 1.955729 2.312038 4.324564 1.899576 3.207904 3.723718 4.537647 3.811330 6.795088 3.161544 5.220613 3.555912 6.159047 4.833632 6.011371 7.956783 3.643964 4.434796 5.606539 6.945609 6.951870 4.072961 5.770977 2.664814 5.120458 6.984489 8.902607 8.039028 8.033651 0.000000 12.268368 9.116567 0.989131 6.867221 8.125226 10.881042 9.233600 10.548950 8.590125 9.987643 4.435947 12.882403 5.710429 3.239342 4.708981 1.988047 3.945889 2.542521 14.383687 11.405972 7.993975 10.468218 12.626301 12.627288 5.803211 3.556608 5.790524 4.667275 2.389334 14.965233 14.718539 14.717640 8.134413 0.000000 C15H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,12,17,15,18,10,9,14,8,13,11,16,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34OOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;;s1;s4s11;s11;s11;s3s14;s15;s16s17;s12;s8;s9;s10;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2531015 0.1156746 0.1060460 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= 10440 NPrTT= 53745 LenC2= 8384 LenP2D= 26875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.24D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.615580178597 -859.720879846239 -0.105299667642 -859.876834025868 -0.155954179629 -859.886408018615 -0.009573992747 -859.898562992152 -0.012154973536 -859.900135113839 -0.001572121688 -859.900241648575 -0.000106534736 -859.900251195445 -0.000009546870 -859.900253614593 -0.000002419148 -859.900194725840 0.000058888753 -859.900194755430 -0.000000029590 -859.900194834503 -0.000000079072 -859.900194925744 -0.000000091241 -859.900194930858 -0.000000005114 -859.900194931279 -0.000000000421 -859.900194931307 -0.000000000028 -859.900194931339 -0.000000000031 -859.900194931 17 8.557491254604e+02 -4.514818284944e+03 1.544622683622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907242. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.80D+03 3.78D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.36D+02 3.83D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.45D+00 1.23D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.32D-04 2.00D-03. 80 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.33D-08 3.15D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.97D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.16D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.350 -2.045 181.529 -0.154 0.225 79.638 840.593 23.837 404.209 -0.409 0.569 119.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1903S 2018-03-25T21:42:34.000+02:00 -18.79994 -18.79378 -18.77462 -14.01329 -9.97739 -9.97098 -9.96502 -9.96014 -9.94849 -9.93579 -9.92684 -9.91913 -9.91801 -9.91720 -9.91336 -9.90896 -9.90728 -9.89861 -9.89597 -0.97774 -0.97015 -0.96379 -0.85940 -0.78645 -0.77071 -0.71400 -0.70044 -0.68314 -0.67808 -0.65843 -0.60602 -0.58166 -0.57078 -0.55655 -0.53808 -0.52802 -0.49536 -0.48355 -0.46490 -0.45399 -0.45258 -0.43325 -0.42309 -0.41117 -0.40426 -0.39385 -0.38414 -0.37709 -0.37192 -0.36562 -0.36083 -0.34676 -0.34413 -0.34306 -0.33858 -0.33016 -0.32548 -0.30472 -0.30380 -0.29643 -0.29402 -0.28144 -0.26417 -0.23764 -0.22599 -0.20699 -0.20087 -0.18114 -0.09803 -0.04000 -0.03165 -0.01717 0.01532 0.02604 0.05002 0.06889 0.08178 0.08661 0.08929 0.09767 0.10011 0.11779 0.11899 0.13239 0.14276 0.14693 0.15188 0.15611 0.15976 0.16087 0.17546 0.17945 0.18123 0.18520 0.19444 0.20469 0.21770 0.22039 0.22708 0.23820 0.25009 0.25169 0.26288 0.26697 0.26814 0.27947 0.28090 0.29185 0.29429 0.30313 0.30775 0.30961 0.31851 0.32465 0.32970 0.33533 0.34484 0.35415 0.35884 0.35922 0.37122 0.37658 0.37704 0.38345 0.38752 0.39120 0.39241 0.40381 0.40857 0.41193 0.41478 0.42178 0.42731 0.43325 0.44556 0.45429 0.46954 0.47334 0.47903 0.48647 0.50802 0.51869 0.52196 0.52517 0.55365 0.58781 0.59704 0.60719 0.60974 0.61747 0.63263 0.64414 0.64805 0.66370 0.69338 0.70143 0.70934 0.72263 0.73526 0.74197 0.74990 0.82016 0.82152 0.83968 0.85366 0.85994 0.87715 0.89799 0.90716 0.92315 0.93612 0.94067 0.95254 0.97245 0.99590 1.00209 1.01828 1.02531 1.04078 1.06220 1.06689 1.07663 1.07751 1.08213 1.09885 1.13713 1.15916 1.17124 1.20129 1.22191 1.25971 1.27822 1.28125 1.32910 1.33998 1.43662 1.45270 1.54883 1.70981 1.74496 1.81393 22.25372 22.32062 22.49518 22.50385 22.53307 22.53936 22.57338 22.61366 22.62389 22.64176 22.67137 22.69595 22.71579 22.76924 22.77943 31.55322 41.51042 41.53941 41.56938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C 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 -0.259124 -0.414957 -0.438936 -0.143641 0.151273 0.381761 0.162702 -0.495009 -0.290581 -0.373164 0.481512 -0.244396 -0.380816 -0.488534 -0.403145 0.300661 -0.183011 -0.400467 -0.684569 0.273916 0.229298 0.243875 0.209734 0.209862 0.203933 0.248716 0.250192 0.228187 0.223427 0.207267 0.233692 0.233673 0.370056 0.356612 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 19 O O O N C C C C C C C C C C C C C C C -0.259124 -0.044901 -0.082324 -0.143641 0.151273 0.381761 0.162702 -0.221093 -0.061283 -0.129289 0.481512 0.175201 -0.176883 -0.239818 -0.152953 0.300661 0.045176 -0.177040 -0.009938 0.00000 -5.04643957e-01 -1.21126483e+00 2.16013092e-02 4.50350059e+02 -2.04500719e+00 1.81529366e+02 -1.54462432e-01 2.24929410e-01 7.96377031e+01 -6.3785 -4.5144 -0.0006 -0.0003 0.0011 2.6164 22.1662 30.5756 44.5145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2355 30.5547 44.5143 63.9613 98.3444 112.0212 125.9532 181.4930 192.6805 212.8434 220.6908 229.0751 242.8670 267.0736 325.6639 336.4454 355.2320 369.3981 386.9840 436.5279 455.6613 463.6638 477.4546 514.9032 562.5836 587.7118 599.0759 625.1930 633.4600 687.6963 723.1926 730.7630 750.0819 771.9450 782.8143 788.9952 827.6656 830.0659 861.5036 866.0730 878.3864 880.3537 918.0665 932.1468 957.2931 959.2244 976.3861 982.0036 1031.4660 1083.2012 1109.9514 1116.0503 1134.3064 1139.1239 1149.3982 1165.4783 1181.5727 1206.2577 1233.2072 1261.1409 1263.3272 1277.0926 1286.9332 1311.1521 1358.8126 1363.8039 1386.7158 1400.5349 1404.8473 1459.4196 1459.7647 1467.1818 1473.1748 1480.6735 1484.8732 1494.3144 1562.9093 1579.5123 1600.8077 1624.9818 1635.5138 2959.1799 2979.7995 2998.0245 3018.7705 3095.2713 3107.1042 3119.1882 3129.8733 3146.6746 3148.8784 3170.5255 3174.5560 3189.8308 3208.8170 3586.2933 4.8105 4.1893 5.3255 4.5983 2.1782 3.0026 4.1383 4.6921 6.6931 3.7013 2.6673 5.0408 1.7019 2.8319 5.2541 3.7422 1.1179 4.8446 5.1895 2.8516 4.1139 3.2421 6.8029 7.3020 6.8343 4.2426 4.7113 3.5470 6.0729 1.8928 6.0593 2.8131 6.5610 1.2793 1.3680 1.5112 1.1059 4.7964 1.6007 4.3157 1.5340 1.3910 1.3595 3.2602 2.6963 1.6507 1.3599 6.1438 2.5296 1.6049 2.5214 2.1463 1.4344 1.3936 1.7970 1.1823 1.3850 1.6305 2.1137 1.1444 4.1215 2.2861 1.4831 1.5596 1.8061 1.5142 3.7274 1.3489 4.2077 2.8359 1.0398 3.0728 1.4926 1.6514 1.8159 1.5216 5.3117 7.0230 5.9115 6.4845 6.5508 1.0553 1.0860 1.0363 1.1077 1.0989 1.1014 1.0887 1.0889 1.0919 1.0917 1.0938 1.0963 1.0927 1.0619 1.0660 0.0013 0.0023 0.0062 0.0111 0.0124 0.0222 0.0387 0.0911 0.1464 0.0988 0.0765 0.1558 0.0591 0.1190 0.3283 0.2496 0.0831 0.3895 0.4579 0.3202 0.5033 0.4107 0.9137 1.1406 1.2744 0.8634 0.9962 0.8168 1.4358 0.5274 1.8671 0.8851 2.1749 0.4491 0.4939 0.5543 0.4464 1.9471 0.7000 1.9072 0.6973 0.6352 0.6751 1.6690 1.4558 0.8948 0.7638 3.4907 1.5857 1.1095 1.8302 1.5751 1.0873 1.0655 1.3987 0.9462 1.1392 1.3978 1.8939 1.0724 3.8755 2.1968 1.4472 1.5797 1.9648 1.6593 4.2231 1.5589 4.8927 3.5588 1.3054 3.8971 1.9085 2.1332 2.3590 2.0018 7.6446 10.3232 8.9253 10.0884 10.3242 5.4448 5.6813 5.4876 5.9476 6.2029 6.2647 6.2409 6.2848 6.3699 6.3779 6.4781 6.5093 6.5506 6.4419 8.0783 1.4517 1.0771 1.1339 0.0194 3.1072 0.0140 0.2642 4.6626 6.5106 0.7727 0.0012 0.0772 2.8610 9.6913 7.3534 0.1173 145.5060 1.8732 0.5305 1.3345 17.4378 13.1009 25.9619 0.5668 44.7464 0.7992 3.2842 3.2835 0.1163 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