Gaussian 09 GINC-KIMIK2065 CBGUSER 000276225 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6228.inp" -scrdir="/scratch/" chk=000276225.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 000276225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 12 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 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 6 32 8 5 6 8 5 7 10 19 9 9 20 12 21 22 23 24 13 14 15 13 25 26 16 27 17 28 18 29 18 30 31 1.3748 0.9901 1.2188 1.4051 1.406 1.4948 1.4005 1.4061 1.4937 1.0959 1.4053 1.3929 1.0906 1.4827 1.0856 1.0975 1.1007 1.099 1.4711 1.4046 1.4065 1.341 1.0929 1.1003 1.3975 1.0893 1.3962 1.0894 1.3981 1.0889 1.3993 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 5 5 7 3 3 4 1 1 3 4 4 9 2 2 3 6 6 7 4 4 4 22 22 23 13 13 14 8 8 13 11 11 12 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 6 8 8 7 10 10 4 19 19 3 9 9 9 20 20 3 12 12 7 21 21 22 23 24 23 24 24 14 15 15 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 112.1074 117.5781 117.427 124.9764 119.328 120.1674 120.4967 121.5488 118.2169 120.2325 117.2009 120.8342 121.9639 120.5905 119.8843 119.5249 119.8192 121.8841 118.2571 118.9807 120.5919 120.4273 112.5849 110.772 112.0472 107.2421 106.8352 107.0513 121.278 119.2092 119.5104 120.7684 116.7303 122.4946 124.156 115.516 120.3262 120.1022 119.9117 119.9844 120.0982 119.9735 119.9268 120.1948 119.8221 119.983 120.1862 119.867 119.9467 119.9054 120.0801 120.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 6 6 8 8 5 5 8 8 5 5 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 3 3 4 4 20 20 2 2 3 3 14 14 15 15 13 13 15 15 13 13 14 14 8 8 25 25 11 11 27 27 11 11 28 28 14 14 29 29 15 15 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 9 4 19 4 19 1 9 1 9 2 12 2 12 3 19 3 19 9 20 9 20 22 23 24 22 23 24 7 21 7 21 6 21 6 21 13 25 13 25 12 26 12 26 16 27 16 27 17 28 17 28 11 26 11 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 176.7064 -2.9474 -1.2101 178.3046 -179.7259 -0.2113 -178.9079 0.7416 -0.5156 179.1339 27.2487 -150.5088 -151.1458 31.0967 0.8868 -178.6182 179.8701 0.365 -0.0552 179.7098 -179.035 0.73 157.4832 -82.4428 37.0272 -23.5456 96.5285 -144.0016 179.6832 -0.2525 0.0462 -179.8895 -0.3994 179.5365 179.8347 -0.2294 2.3257 -178.592 -179.9656 -0.8834 37.9414 -142.5438 -142.629 36.8859 179.5823 0.0735 0.1543 -179.3545 179.9994 0.4474 -0.5607 179.8873 -179.9279 0.5793 1.044 -178.4488 0.2581 -179.7581 179.7665 -0.2497 0.5562 -179.5895 -179.8916 -0.0373 -0.2659 179.8366 179.7504 -0.1471 -0.142 179.7555 -179.9962 -0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7985 LenP2D= 25912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.65D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00085 0.00428 0.01024 0.01637 0.01665 0.01754 0.01920 0.01973 0.01998 0.02017 0.02058 0.02064 0.02072 0.02077 0.02089 0.02103 0.02112 0.02115 0.02118 0.02119 0.02123 0.02148 0.02272 0.02834 0.03055 0.04457 0.07235 0.07506 0.15120 0.15880 0.15978 0.15999 0.16000 0.16000 0.16001 0.16003 0.16012 0.16036 0.16048 0.16081 0.16162 0.16285 0.21996 0.21999 0.22035 0.22381 0.22687 0.23465 0.23656 0.24441 0.24575 0.25057 0.25555 0.25928 0.26910 0.32395 0.33070 0.33656 0.33709 0.33885 0.34077 0.34148 0.34423 0.34705 0.34853 0.34892 0.34934 0.34943 0.34985 0.35179 0.35405 0.35809 0.40021 0.41379 0.41493 0.41666 0.43858 0.44893 0.45189 0.45439 0.45463 0.45959 0.46363 0.47993 0.48896 0.49828 0.55949 0.65801 0.76913 RFO step: Lambda=-1.30846481D-06. 1 2 3 0.00199113 0.00000211 0.00000000 0.00000186 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.66663 1.87013 2.41778 2.69409 2.69607 2.86027 2.66133 2.68547 2.86999 2.07109 2.67877 2.65671 2.07252 2.80479 2.07653 2.08904 2.09279 2.08376 2.77391 2.69708 2.69429 2.59222 2.06178 2.07938 2.66000 2.06987 2.66484 2.07286 2.67898 2.07084 2.67247 2.07020 2.07055 1.92175 2.04163 2.01697 2.22459 2.05144 2.12237 2.10924 2.15891 2.01754 2.10674 2.10428 2.07840 2.10049 2.10644 2.09246 2.08429 2.06826 2.10598 2.10893 2.10745 2.08544 2.09029 1.94706 1.94019 1.94334 1.86959 1.88512 1.87510 2.15031 2.07055 2.06233 2.09785 2.04889 2.13644 2.21768 2.03575 2.02976 2.10695 2.08910 2.08714 2.11415 2.07593 2.09310 2.10111 2.09134 2.09074 2.09385 2.09361 2.09573 2.08799 2.09689 2.09831 3.13096 -0.01644 0.00513 -3.13739 -3.13754 0.00313 3.13615 0.00043 -0.00423 -3.13994 -0.01589 3.12066 3.12450 -0.02214 -0.00794 3.13463 3.11584 -0.02478 0.00523 -3.13466 -3.11869 0.02461 2.34923 -1.84836 0.24173 -0.81076 1.27483 -2.91826 -3.13866 -0.00213 -0.00286 3.13367 -0.00006 -3.13657 3.13984 0.00333 0.01077 -3.13250 -3.12566 0.01425 0.00956 -3.13363 -3.13173 0.00826 -3.14124 0.00113 0.00004 -3.14077 3.14094 -0.00017 -0.00036 -3.14147 3.13981 -0.00019 -0.00001 -3.14001 0.00032 -3.14108 3.14113 -0.00026 0.00032 -3.14121 3.14142 -0.00011 -0.00036 -3.14147 3.14103 -0.00008 0.00005 3.14115 3.14158 -0.00050 0.00001 0.00000 0.00017 -0.00005 -0.00001 -0.00010 -0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00001 -0.00012 -0.00002 0.00003 -0.00019 0.00016 -0.00007 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00003 -0.00026 0.00023 0.00003 -0.00001 -0.00003 -0.00008 0.00003 0.00005 -0.00004 0.00003 0.00001 0.00005 -0.00013 0.00007 -0.00003 0.00001 0.00002 0.00009 0.00002 -0.00006 0.00001 -0.00011 0.00005 0.00006 -0.00004 -0.00002 -0.00006 0.00002 0.00004 0.00010 -0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00012 -0.00005 -0.00002 -0.00005 -0.00002 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00007 0.00004 0.00014 0.00012 -0.00004 -0.00004 -0.00011 -0.00012 -0.00012 -0.00003 0.00001 -0.00004 0.00005 0.00009 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 -0.00018 -0.00003 -0.00008 -0.00026 0.00014 0.00025 0.00032 -0.00021 -0.00001 -0.00004 -0.00016 0.00020 0.00000 -0.00009 0.00000 -0.00016 0.00007 0.00003 0.00013 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00012 0.00007 0.00042 -0.00048 0.00002 -0.00042 0.00038 -0.00008 0.00035 -0.00026 -0.00039 0.00037 0.00002 0.00002 0.00009 -0.00011 0.00048 -0.00021 -0.00027 -0.00004 0.00009 -0.00005 -0.00002 -0.00003 0.00023 -0.00001 0.00008 -0.00024 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00004 -0.00003 -0.00006 0.00008 -0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00002 -0.00002 -0.00003 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0.00026 0.00007 0.00013 -0.00035 -0.00003 0.00005 0.00037 -0.00071 -0.00054 -0.00087 -0.00070 -0.00018 -0.00026 -0.00002 -0.00010 0.00011 0.00017 -0.00004 0.00002 0.00005 -0.00012 -0.00029 -0.00046 0.00002 -0.00003 0.00010 0.00005 0.00010 0.00004 0.00004 -0.00002 0.00004 0.00004 0.00009 0.00009 -0.00010 -0.00010 -0.00004 -0.00004 2.66656 1.87012 2.41777 2.69401 2.69611 2.86034 2.66142 2.68541 2.87000 2.07107 2.67872 2.65678 2.07252 2.80475 2.07653 2.08901 2.09276 2.08381 2.77397 2.69707 2.69428 2.59221 2.06179 2.07939 2.66002 2.06987 2.66485 2.07286 2.67897 2.07084 2.67248 2.07021 2.07055 1.92172 2.04164 2.01711 2.22444 2.05145 2.12217 2.10943 2.15889 2.01767 2.10662 2.10412 2.07854 2.10051 2.10643 2.09249 2.08426 2.06845 2.10584 2.10888 2.10743 2.08546 2.09029 1.94707 1.94024 1.94335 1.86961 1.88502 1.87510 2.15030 2.07054 2.06235 2.09779 2.04892 2.13647 2.21767 2.03573 2.02978 2.10694 2.08909 2.08715 2.11414 2.07595 2.09310 2.10110 2.09133 2.09076 2.09385 2.09362 2.09572 2.08800 2.09690 2.09829 3.12849 -0.01931 0.00513 -3.13730 -3.13758 0.00317 3.13570 0.00041 -0.00462 -3.13992 -0.01745 3.11870 3.12289 -0.02414 -0.00782 3.13465 3.11615 -0.02456 0.00501 -3.13474 -3.11910 0.02433 2.35283 -1.84468 0.24545 -0.80696 1.27871 -2.91434 -3.13833 -0.00185 -0.00294 3.13354 0.00015 -3.13631 3.13991 0.00345 0.01042 -3.13253 -3.12562 0.01462 0.00885 -3.13417 -3.13260 0.00756 -3.14142 0.00087 0.00003 -3.14087 3.14105 0.00001 -0.00041 -3.14145 3.13986 -0.00031 -0.00030 -3.14047 0.00033 -3.14111 3.14123 -0.00021 0.00042 -3.14117 3.14146 -0.00013 -0.00032 -3.14143 3.14112 0.00001 -0.00006 3.14105 3.14153 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000057 0.008606 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.397144e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 6 32 8 5 6 8 5 7 10 19 9 9 20 12 21 22 23 24 13 14 15 13 25 26 16 27 17 28 18 29 18 30 31 1.4111 0.9896 1.2794 1.4257 1.4267 1.5136 1.4083 1.4211 1.5187 1.096 1.4175 1.4059 1.0967 1.4842 1.0989 1.1055 1.1075 1.1027 1.4679 1.4272 1.4258 1.3717 1.091 1.1004 1.4076 1.0953 1.4102 1.0969 1.4177 1.0958 1.4142 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 6 5 5 6 5 5 7 3 3 4 1 1 3 4 4 9 2 2 3 6 6 7 4 4 4 22 22 23 13 13 14 8 8 13 11 11 12 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 6 8 8 7 10 10 4 19 19 3 9 9 9 20 20 3 12 12 7 21 21 22 23 24 23 24 24 14 15 15 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 110.1084 116.9767 115.5639 127.4594 117.5386 121.6028 120.8506 123.6965 115.5965 120.707 120.5662 119.0837 120.3493 120.6899 119.8891 119.421 118.5025 120.6638 120.8331 120.7477 119.4868 119.7649 111.5582 111.1644 111.3452 107.1194 108.0095 107.4354 123.2036 118.6338 118.1626 120.198 117.3927 122.4092 127.0635 116.6399 116.2966 120.7193 119.6965 119.5842 121.132 118.9423 119.9258 120.3845 119.8248 119.7907 119.9686 119.9549 120.0765 119.6332 120.1428 120.224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 6 6 8 8 5 5 8 8 5 5 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 3 3 4 4 20 20 2 2 3 3 14 14 15 15 13 13 15 15 13 13 14 14 8 8 25 25 11 11 27 27 11 11 28 28 14 14 29 29 15 15 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 9 4 19 4 19 1 9 1 9 2 12 2 12 3 19 3 19 9 20 9 20 22 23 24 22 23 24 7 21 7 21 6 21 6 21 13 25 13 25 12 26 12 26 16 27 16 27 17 28 17 28 11 26 11 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 179.3905 -0.9421 0.2937 -179.7592 -179.7679 0.1792 179.6879 0.0247 -0.2421 -179.9053 -0.9103 178.8005 179.0205 -1.2687 -0.4547 179.6008 178.5245 -1.4199 0.2996 -179.6027 -178.6877 1.41 134.6011 -105.9032 13.85 -46.4533 73.0425 -167.2043 -179.8318 -0.1219 -0.1637 179.5462 -0.0032 -179.7122 179.8996 0.1905 0.6172 -179.4792 -179.0874 0.8162 0.5476 -179.544 -179.435 0.4735 -179.9801 0.0645 0.0026 -179.9529 179.9626 -0.0095 -0.0208 -179.9929 179.8979 -0.0108 -0.0007 -179.9094 0.0181 -179.9704 179.9736 -0.0149 0.0184 -179.9781 179.9902 -0.0063 -0.0207 -179.9929 179.9678 -0.0044 0.0026 179.9748 179.9991 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.031657 0.000000 2.373676 2.351987 0.000000 4.163989 4.192388 2.448521 0.000000 3.647073 2.807271 1.405148 1.400523 0.000000 1.374830 3.609628 1.406035 2.789488 2.404307 0.000000 3.675717 4.999732 2.824672 1.406130 2.422364 2.410829 0.000000 2.891373 1.218835 1.494778 3.786905 2.478660 2.573103 4.317518 0.000000 2.417787 4.778861 2.458440 2.431247 2.801066 1.405324 1.392932 3.857851 0.000000 5.657508 5.131890 3.811254 1.493729 2.509038 4.283140 2.517988 4.983151 3.799330 0.000000 4.671212 4.286172 5.040933 7.427951 6.216420 5.400929 7.652191 3.842581 6.760757 8.687733 0.000000 2.752553 2.364975 2.555649 4.957750 3.766305 3.077748 5.228051 1.482711 4.460279 6.248681 2.485519 0.000000 3.951504 2.815339 3.790703 6.167153 4.887316 4.399266 6.537901 2.455858 5.791696 7.375382 1.471098 1.341048 0.000000 4.807384 5.159458 5.439171 7.698704 6.617034 5.598198 7.786550 4.494820 6.842435 8.980784 1.404643 3.048509 2.506558 0.000000 5.720176 5.119147 6.166789 8.591517 7.340195 6.532557 8.831677 4.881125 7.911833 9.840308 1.406504 3.657116 2.482302 2.428497 0.000000 5.928952 6.520418 6.795384 9.040596 7.994974 6.842781 9.049002 5.876508 8.037267 10.337776 2.427967 4.415006 3.783592 1.397488 2.798404 0.000000 6.683589 6.487649 7.386384 9.807513 8.599426 7.620159 9.956696 6.174252 8.958670 11.088686 2.428389 4.851906 3.766689 2.798622 1.396167 2.421491 0.000000 6.776926 7.090638 7.659947 10.010069 8.889202 7.758014 10.056676 6.596154 9.017273 11.315397 2.805146 5.160176 4.276077 2.423410 2.423253 1.398085 1.399346 0.000000 4.521546 2.496977 2.152081 2.169774 1.095857 3.393830 3.419807 2.636656 3.896734 2.724829 6.332649 4.023244 4.931894 6.846486 7.391932 8.242280 8.698298 9.074829 0.000000 4.563316 6.064977 3.915230 2.166708 3.411716 3.400537 1.090560 5.407870 2.150997 2.729043 8.695877 6.295327 7.613587 8.767949 9.884266 9.996440 10.982402 11.035955 4.323227 0.000000 2.673815 5.728726 3.439037 3.416699 3.886601 2.169372 2.156461 4.739426 1.085566 4.672827 7.253944 5.127991 6.439273 7.224160 8.374187 8.309672 9.319320 9.293385 4.982203 2.480177 0.000000 6.175198 6.136846 4.593430 2.166816 3.408732 4.817982 2.674796 5.871810 4.054046 1.097546 9.474660 7.040462 8.224783 9.649965 10.677702 10.972169 11.881562 12.017669 3.752490 2.456916 4.750047 0.000000 6.123938 5.333885 4.266985 2.146860 2.982408 4.778275 3.091718 5.352543 4.324352 1.100715 9.167900 6.721054 7.793915 9.598136 10.228235 10.973359 11.524890 11.865277 3.054724 3.239117 5.170327 1.769847 0.000000 6.153049 5.042273 4.084672 2.161385 2.710514 4.806451 3.371420 5.035409 4.542948 1.099042 8.640034 6.297986 7.320464 8.927762 9.802305 10.290041 11.054213 11.276195 2.547019 3.684752 5.481284 1.763862 1.768875 0.000000 2.114674 3.301213 2.703550 4.991899 4.014120 2.730535 4.987647 2.202405 4.030910 6.377832 2.770001 1.092898 2.137187 2.877834 4.025901 4.162529 5.019905 5.078204 4.507342 5.993777 4.527512 7.037835 6.947208 6.526841 0.000000 4.738413 2.524651 4.156539 6.420236 5.056772 5.003452 6.979076 2.674873 6.384800 7.497712 2.183867 2.121116 1.100294 3.387011 2.732683 4.557759 4.096656 4.842919 4.880633 8.069168 7.129069 8.432123 7.811291 7.359566 3.109814 0.000000 4.359238 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0.51925 0.24708 0.48028 0.15622 1.1825 0.1086 4.1843 4.3496 -82.6352 -103.2165 -100.3149 6.2055 3.3722 -0.8061 12.7537 -7.8276 -4.9260 6.2055 3.3722 -0.8061 37.3510 -87.0119 53.5859 11.1323 -30.9600 29.8396 18.3420 -30.2748 -2.8693 -27.7519 -7073.1065 -684.2336 -992.8737 -372.2887 221.7492 -678.9589 87.2666 383.4519 75.0738 -1367.1547 -1339.1262 -258.9744 56.2913 112.2158 -247.8809 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 0 224.1699999999999 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.333809 0.000000 2.464616 2.403357 0.000000 4.266671 4.149275 2.498727 0.000000 3.737344 2.744161 1.425652 1.408318 0.000000 1.411119 3.747556 1.426700 2.855918 2.431726 0.000000 3.731703 5.025226 2.857269 1.421090 2.419398 2.454315 0.000000 3.064900 1.279432 1.513591 3.823248 2.487115 2.636886 4.364198 0.000000 2.438308 4.866058 2.467513 2.456698 2.790056 1.417542 1.405873 3.906977 0.000000 5.785174 5.052748 3.888224 1.518733 2.555689 4.374458 2.557256 5.032171 3.850308 0.000000 4.883867 4.292021 5.148166 7.628460 6.352193 5.562675 7.877682 3.878245 6.973368 8.905002 0.000000 2.862854 2.403506 2.607059 5.095587 3.860691 3.145353 5.358470 1.484232 4.559815 6.413897 2.542351 0.000000 4.157587 2.828021 3.857263 6.285873 4.963290 4.515570 6.676047 2.476447 5.928083 7.503321 1.467892 1.371745 0.000000 4.612407 5.268854 5.552272 8.040447 6.897069 5.603804 8.039009 4.558247 6.946046 9.431159 1.427231 3.077848 2.546808 0.000000 6.296517 5.067043 6.343657 8.770380 7.432475 6.901766 9.145324 4.951576 8.318651 9.954852 1.425758 3.790954 2.488640 2.447571 0.000000 5.842648 6.619243 6.951341 9.433196 8.303351 6.930886 9.380051 5.960022 8.234950 10.833941 2.463915 4.482685 3.827360 1.407613 2.819597 0.000000 7.249870 6.464031 7.602288 10.066187 8.756937 8.020455 10.347366 6.270246 9.425048 11.296277 2.469886 5.003894 3.794325 2.828913 1.410172 2.447921 0.000000 7.061452 7.137016 7.868886 10.367142 9.145519 8.037826 10.457099 6.700171 9.392987 11.699614 2.853741 5.287198 4.320779 2.451484 2.445599 1.417654 1.414209 0.000000 4.599301 2.289585 2.140961 2.181941 1.095973 3.404533 3.426533 2.579981 3.885361 2.786191 6.386526 4.062677 4.931824 7.138014 7.304793 8.539001 8.682732 9.234559 0.000000 4.603610 6.091727 3.953907 2.185324 3.419951 3.442349 1.096731 5.460651 2.166586 2.769150 8.943024 6.436429 7.763619 9.045728 10.226386 10.363619 11.412021 11.478881 4.346831 0.000000 2.658786 5.858393 3.458986 3.449552 3.888892 2.179530 2.172053 4.808696 1.098855 4.728036 7.495903 5.234506 6.601136 7.267538 8.888335 8.466258 9.895812 9.713296 4.984150 2.490132 0.000000 6.281842 5.902452 4.602493 2.182300 3.364347 4.899046 2.803412 5.820801 4.163287 1.105471 9.667245 7.158964 8.288345 10.129824 10.750375 11.523899 12.076459 12.433841 3.674694 2.676254 4.893981 0.000000 6.256420 5.625391 4.465005 2.178881 3.200244 4.873571 2.971248 5.604329 4.264415 1.107458 9.428099 6.956646 8.041221 9.937997 10.474144 11.330900 11.807370 12.202362 3.414872 2.999730 5.058630 1.780250 0.000000 6.279361 4.719252 4.099713 2.177514 2.677089 4.886787 3.464582 4.972625 4.628387 1.102679 8.825746 6.431991 7.378764 9.504020 9.758822 10.911169 11.137374 11.665851 2.458228 3.821969 5.594341 1.786539 1.781619 0.000000 2.053972 3.353286 2.781785 5.230060 4.186358 2.781550 5.196930 2.209847 4.164754 6.664463 2.852201 1.091047 2.162488 2.847160 4.251728 4.216192 5.271851 5.262020 4.636737 6.218842 4.643729 7.333444 7.183801 6.851817 0.000000 4.963750 2.435303 4.131075 6.377122 4.985630 5.064681 6.986037 2.622573 6.433895 7.434330 2.194075 2.104728 1.100362 3.502252 2.658055 4.657884 4.066709 4.889425 4.711346 8.082654 7.225091 8.260672 7.974038 7.152917 3.100321 0.000000 3.674074 5.169894 4.976859 7.407051 6.380105 4.797806 7.251976 4.239968 6.075075 8.855733 2.187615 2.792379 2.787479 1.095330 3.444054 2.168755 3.924212 3.440522 6.775797 8.215002 6.301540 9.503986 9.352905 9.040446 2.195413 3.869782 0.000000 6.785795 4.783606 6.430632 8.744364 7.359198 7.192282 9.283371 4.949830 8.601226 9.809219 2.179369 4.051663 2.680213 3.440678 1.096909 3.916502 2.176040 3.439482 7.071236 10.378263 9.278586 10.634554 10.328022 9.497505 4.739608 2.377777 4.350620 0.000000 6.024854 7.427348 7.467659 9.898722 8.864468 7.245653 9.694659 6.640791 8.460777 11.348548 3.454525 5.159247 4.714984 2.171770 3.915437 1.095841 3.440399 2.180434 9.209818 10.621497 8.552205 11.992091 11.830661 11.516172 4.686031 5.628326 2.493396 5.012342 0.000000 8.304476 7.175348 8.515473 10.945225 9.603468 9.019900 11.303754 7.125439 10.431975 12.117525 3.459249 5.945685 4.663247 3.924415 2.175192 3.442572 1.095505 2.180132 9.440229 12.379422 10.939763 12.916558 12.625834 11.889139 6.301157 4.740607 5.019717 2.504401 4.347909 0.000000 8.009715 8.231111 8.934911 11.432940 10.226404 9.046464 11.480958 7.789499 10.379482 12.779046 3.949423 6.366080 5.416407 3.443091 3.439719 2.184095 2.181863 1.095685 10.328744 12.487872 10.643957 13.505092 13.275991 12.757674 6.285798 5.964129 4.342637 4.346170 2.512312 2.514777 0.000000 0.989631 5.301873 3.284919 4.683993 4.414359 1.982636 3.861658 4.041426 2.460012 6.177545 5.659546 3.816021 5.068169 5.194025 7.084484 6.304550 7.938016 7.605676 5.367906 4.552365 2.245697 6.564708 6.596020 6.801474 2.917292 5.920748 4.165838 7.648974 6.324042 9.014279 8.488603 0.000000 1.2462039 0.1594003 0.1414645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7874 LenP2D= 25554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.201592882818 -767.242969236950 -0.041376354132 -767.401137700695 -0.158168463745 -766.695304580490 0.705833120206 -767.446017344031 -0.750712763542 -767.510000155883 -0.063982811852 -767.514822064406 -0.004821908523 -767.515254549674 -0.000432485268 -767.515357302452 -0.000102752778 -767.515364676634 -0.000007374182 -767.515321425896 0.000043250738 -767.515321497827 -0.000000071931 -767.515321858297 -0.000000360470 -767.515322019543 -0.000000161247 -767.515322059948 -0.000000040405 -767.515322061119 -0.000000001171 -767.515322061239 -0.000000000121 -767.515322061271 -0.000000000032 -767.515322061276 -0.000000000005 -767.515322061 19 7.645550344776e+02 -4.079643589344e+03 1.401892449997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65235090e-01 4.27186660e-02 1.64623912e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 6 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 -0.014341266 -0.016400463 0.018682604 -0.001998512 -0.002647758 -0.078856821 0.001050360 0.002050084 -0.004211507 0.002894646 0.003853263 -0.003012020 0.000680431 0.001385895 -0.004713022 0.004701871 0.004003754 0.002567686 0.006142656 0.001723170 0.002193140 -0.000229226 0.001480956 0.066554026 -0.002464207 -0.001130326 -0.001067811 0.008210221 0.006374853 -0.006975737 0.011951140 0.001212366 -0.008896987 0.018728906 0.008076602 0.010196811 -0.024733006 -0.004685974 -0.008712016 0.002829352 0.004213158 0.007325158 -0.002875406 -0.002341150 -0.006222333 0.000751680 0.006575696 0.008396245 -0.006627767 -0.007773171 -0.003590053 -0.009942313 -0.001789125 0.005085218 -0.000995504 -0.000260910 0.000357181 0.003506383 0.001286039 0.000982062 0.000913607 -0.003078840 0.007609269 0.003174562 0.000832028 0.003427328 0.002899563 -0.001802550 -0.003297877 -0.002049383 0.001809490 -0.002593037 -0.003069718 -0.001118477 -0.000933350 0.005227653 -0.002788738 0.000104119 0.002875399 0.003148860 0.000094062 0.001603777 -0.002101373 -0.003847188 -0.001131661 0.002994848 0.003611085 -0.003213895 -0.003150598 -0.001250600 -0.004474387 -0.000267482 0.002341288 0.000004046 0.000315873 -0.001346921 0.078856821 0.012105137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.530107874264 -767.530338834564 -0.000230960301 -767.530414258238 -0.000075423674 -767.530412749614 0.000001508624 -767.530414661752 -0.000001912138 -767.530414634929 0.000000026823 -767.530414703249 -0.000000068320 -767.530414705213 -0.000000001964 -767.530414705653 -0.000000000440 -767.530414705708 -0.000000000055 -767.530414705699 0.000000000009 -767.530414706 11 7.636166707433e+02 -4.042273995492e+03 1.383771176996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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57.396841 57.388855 57.388157 57.383117 57.390746 105.845174 105.844492 7.636166707433D+02 PT4632.800S 2018-03-19T11:22:46.000+01:00 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 O O C 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 -0.447220 -0.202014 0.156739 0.473713 -0.509310 0.201911 -0.387449 0.064692 -0.411870 -0.823839 0.412998 -0.273348 -0.283967 -0.395697 -0.395115 -0.240641 -0.234050 -0.239761 0.277937 0.239078 0.225120 0.221437 0.238221 0.231686 0.280991 0.262249 0.251122 0.247068 0.230549 0.231612 0.233664 0.363495 0.00000 -9.92004 -9.91954 -9.91809 -9.91762 -9.91458 -9.91329 -9.91322 -9.91239 -9.91193 -9.91189 -9.90433 -9.89539 -9.89307 -0.98508 -0.92632 -0.78601 -0.78495 -0.72375 -0.70672 -0.69299 -0.68120 -0.66762 -0.62388 -0.59747 -0.56505 -0.55888 -0.55007 -0.51840 -0.50260 -0.47373 -0.46364 -0.44260 -0.42637 -0.41399 -0.40548 -0.40321 -0.39018 -0.38119 -0.37872 -0.36995 -0.36469 -0.36236 -0.34961 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13230 0.85945 0.94550 0.90332 1.16010 1.30684 0.99035 0.42132 0.52850 0.22147 1.13253 0.85918 0.97309 0.86894 1.32340 0.99709 1.04553 0.46683 0.37188 0.22190 1.17433 0.81381 0.74763 0.48767 0.90944 0.81096 0.89117 -0.03445 0.23755 -0.18700 1.17439 0.81402 0.75371 0.39470 0.90822 0.77317 0.90159 -0.14462 0.20133 -0.22490 1.17440 0.81389 0.75208 0.59556 0.90906 0.73812 0.95846 0.11437 0.21857 0.24926 1.17447 0.81383 0.77029 0.37699 0.84747 0.80425 0.86713 -0.00290 0.18908 -0.05583 1.17442 0.81402 0.75518 0.55084 0.92819 0.75552 0.91824 0.17719 0.23387 0.03322 1.17460 0.81371 0.78510 0.39309 0.92097 0.69851 0.85437 0.03374 0.17927 0.04573 1.17432 0.81409 0.74439 0.53307 0.89802 0.81363 0.92587 0.04475 0.27246 0.17931 1.17419 0.81432 0.72321 0.73204 0.90170 0.92250 0.90762 0.19864 0.22261 0.21369 1.17438 0.81393 0.75818 0.42379 0.90957 0.77383 0.91524 -0.12435 0.19638 -0.30712 1.17436 0.81384 0.75148 0.57698 0.90131 0.76425 0.95668 0.01075 0.24455 0.14066 1.17444 0.81386 0.75962 0.57277 0.91789 0.70961 0.95912 -0.00231 0.20449 0.16276 1.17439 0.81400 0.75299 0.56259 0.93090 0.75761 0.91936 0.13401 0.22926 0.10004 1.17441 0.81401 0.75489 0.55666 0.91137 0.75341 0.93776 0.06034 0.23829 0.18617 1.17441 0.81410 0.75450 0.53064 0.90637 0.75950 0.93883 -0.02676 0.23585 0.15254 1.17441 0.81413 0.75432 0.53380 0.92635 0.76010 0.91983 0.10970 0.23414 0.01285 1.17443 0.81415 0.75750 0.53220 0.92665 0.75373 0.91523 0.12213 0.23784 0.00220 0.50795 0.20243 0.51546 0.24965 0.51327 0.27512 0.50903 0.26758 0.50723 0.25995 0.51064 0.25398 0.51020 0.19742 0.50955 0.22430 0.51691 0.24773 0.51525 0.24712 0.51596 0.25728 0.51583 0.25439 0.51558 0.25341 0.48152 0.15520 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 O O C 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 -0.469154 -0.260376 0.148889 0.448393 -0.523755 0.215241 -0.340686 0.100909 -0.399912 -0.810517 0.466172 -0.334870 -0.272245 -0.375147 -0.387331 -0.239988 -0.239645 -0.236058 0.289623 0.234882 0.211614 0.223396 0.232822 0.235381 0.292384 0.266153 0.235359 0.237636 0.226756 0.229782 0.231005 0.363285 0.00000 4.55579014e-01 -1.05172841e-01 1.65872513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1580 -0.2673 4.2161 4.3804 -75.6998 -111.0608 -94.1302 7.0551 4.2853 1.2477 17.9305 -17.4306 -0.4999 7.0551 4.2853 1.2477 27.7797 -109.5186 55.8300 24.7811 -34.4231 2.3902 16.5789 -37.0140 -3.0220 4.2814 -7149.2306 -581.9483 -1067.6190 -511.3397 302.5636 -881.8777 107.9221 371.7814 122.2631 -1538.2570 -1377.1929 -299.7851 6.1634 105.8334 -230.8407 0 -767.5304147 5.102E-9 8.491E-5 13.330892,-12.9592069,-0.3716851,5.2452711,3.1859932,0.9276522 C01 [X(C16H14O2)] 0.455579 -0.1051728 1.6587251 @ -0.000005584 -0.000194555 -0.000040112 -0.000084216 -0.000008167 -0.000169301 -0.000158615 0.000166315 -0.000104391 0.000062673 -0.000292242 0.000166627 0.000080656 0.000004278 -0.000000899 0.000103410 0.000111330 -0.000003018 0.000009096 0.000057133 -0.000063035 0.000091388 -0.000066684 0.000338320 -0.000088246 0.000072876 0.000091829 0.000103970 -0.000175100 0.000102010 0.000110047 0.000014866 -0.000036224 0.000066218 0.000056933 -0.000131095 -0.000079147 -0.000017868 0.000077357 -0.000054035 -0.000011425 -0.000000402 -0.000065486 -0.000001069 0.000010226 0.000054451 0.000010753 -0.000003725 0.000023549 -0.000009542 0.000010585 -0.000020376 0.000009107 -0.000022780 0.000031083 -0.000110927 -0.000006487 -0.000001387 -0.000080242 -0.000003331 0.000000777 -0.000047022 -0.000024313 -0.000019192 0.000098093 -0.000112580 -0.000109508 0.000152896 0.000029344 -0.000069644 0.000143742 -0.000111786 0.000015036 -0.000013589 0.000007708 0.000011553 -0.000001280 -0.000011375 -0.000011116 0.000009206 0.000008145 0.000010983 0.000002499 0.000003043 -0.000011257 -0.000000256 -0.000007967 0.000007445 0.000006350 -0.000003043 0.000013427 -0.000002661 0.000005109 -0.000017954 0.000116254 0.000005562 224.1699999999999 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000276225 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17298.inp" -scrdir="/scratch/" chk=000276225-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 000276225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 12 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 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000336 0.000090 0.124026 0.030592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.704940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.3557520266 208 488 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.333809 0.000000 2.464616 2.403357 0.000000 4.266672 4.149275 2.498727 0.000000 3.737345 2.744161 1.425652 1.408318 0.000000 1.411120 3.747556 1.426700 2.855918 2.431726 0.000000 3.731703 5.025226 2.857269 1.421090 2.419398 2.454315 0.000000 3.064900 1.279432 1.513591 3.823249 2.487115 2.636887 4.364198 0.000000 2.438307 4.866058 2.467513 2.456699 2.790057 1.417542 1.405873 3.906977 0.000000 5.785174 5.052747 3.888223 1.518732 2.555689 4.374457 2.557256 5.032170 3.850309 0.000000 4.883867 4.292021 5.148167 7.628461 6.352194 5.562676 7.877683 3.878246 6.973368 8.905003 0.000000 2.862854 2.403506 2.607060 5.095587 3.860691 3.145353 5.358470 1.484231 4.559815 6.413897 2.542352 0.000000 4.157587 2.828021 3.857263 6.285873 4.963290 4.515570 6.676046 2.476447 5.928083 7.503321 1.467892 1.371745 0.000000 4.612407 5.268854 5.552272 8.040448 6.897070 5.603805 8.039009 4.558247 6.946046 9.431159 1.427231 3.077848 2.546808 0.000000 6.296518 5.067043 6.343658 8.770381 7.432476 6.901767 9.145324 4.951577 8.318651 9.954852 1.425758 3.790955 2.488641 2.447571 0.000000 5.842648 6.619243 6.951341 9.433196 8.303351 6.930886 9.380051 5.960021 8.234949 10.833941 2.463914 4.482684 3.827359 1.407613 2.819596 0.000000 7.249870 6.464031 7.602289 10.066188 8.756937 8.020455 10.347366 6.270246 9.425048 11.296276 2.469886 5.003894 3.794325 2.828912 1.410171 2.447920 0.000000 7.061452 7.137016 7.868886 10.367143 9.145519 8.037827 10.457099 6.700171 9.392987 11.699614 2.853740 5.287198 4.320780 2.451484 2.445598 1.417654 1.414209 0.000000 4.599301 2.289585 2.140961 2.181941 1.095973 3.404533 3.426533 2.579981 3.885362 2.786191 6.386527 4.062676 4.931824 7.138013 7.304793 8.539001 8.682731 9.234559 0.000000 4.603609 6.091727 3.953906 2.185324 3.419951 3.442349 1.096731 5.460651 2.166586 2.769151 8.943024 6.436429 7.763619 9.045728 10.226386 10.363618 11.412021 11.478880 4.346831 0.000000 2.658786 5.858393 3.458987 3.449553 3.888892 2.179530 2.172054 4.808696 1.098855 4.728037 7.495904 5.234506 6.601136 7.267539 8.888336 8.466258 9.895812 9.713297 4.984150 2.490131 0.000000 6.281842 5.902451 4.602492 2.182300 3.364346 4.899046 2.803412 5.820801 4.163288 1.105472 9.667246 7.158964 8.288345 10.129824 10.750375 11.523898 12.076459 12.433841 3.674694 2.676255 4.893981 0.000000 6.256420 5.625391 4.465005 2.178881 3.200244 4.873571 2.971248 5.604330 4.264416 1.107459 9.428100 6.956646 8.041221 9.937998 10.474145 11.330900 11.807370 12.202363 3.414873 2.999730 5.058630 1.780251 0.000000 6.279361 4.719252 4.099712 2.177514 2.677089 4.886787 3.464582 4.972625 4.628387 1.102679 8.825746 6.431991 7.378764 9.504020 9.758823 10.911168 11.137374 11.665851 2.458229 3.821969 5.594342 1.786539 1.781619 0.000000 2.053972 3.353286 2.781785 5.230061 4.186358 2.781550 5.196929 2.209847 4.164753 6.664462 2.852202 1.091048 2.162488 2.847161 4.251729 4.216192 5.271852 5.262020 4.636737 6.218841 4.643729 7.333444 7.183801 6.851816 0.000000 4.963750 2.435303 4.131076 6.377122 4.985630 5.064681 6.986037 2.622573 6.433895 7.434330 2.194075 2.104727 1.100362 3.502251 2.658055 4.657883 4.066708 4.889425 4.711346 8.082654 7.225091 8.260672 7.974039 7.152917 3.100321 0.000000 3.674074 5.169894 4.976860 7.407052 6.380105 4.797806 7.251976 4.239968 6.075075 8.855733 2.187615 2.792379 2.787479 1.095330 3.444054 2.168755 3.924212 3.440522 6.775797 8.215001 6.301541 9.503986 9.352906 9.040446 2.195413 3.869781 0.000000 6.785795 4.783605 6.430632 8.744364 7.359198 7.192282 9.283370 4.949829 8.601225 9.809219 2.179369 4.051662 2.680213 3.440677 1.096909 3.916501 2.176040 3.439482 7.071235 10.378263 9.278586 10.634554 10.328023 9.497505 4.739608 2.377777 4.350620 0.000000 6.024854 7.427347 7.467659 9.898722 8.864467 7.245653 9.694658 6.640790 8.460777 11.348547 3.454524 5.159247 4.714984 2.171770 3.915436 1.095841 3.440399 2.180434 9.209817 10.621496 8.552205 11.992091 11.830660 11.516172 4.686031 5.628325 2.493396 5.012342 0.000000 8.304476 7.175347 8.515473 10.945226 9.603468 9.019900 11.303753 7.125439 10.431974 12.117525 3.459248 5.945685 4.663247 3.924414 2.175191 3.442571 1.095504 2.180131 9.440229 12.379422 10.939763 12.916557 12.625834 11.889139 6.301157 4.740607 5.019716 2.504401 4.347909 0.000000 8.009715 8.231111 8.934911 11.432941 10.226405 9.046464 11.480958 7.789499 10.379482 12.779046 3.949422 6.366080 5.416408 3.443091 3.439719 2.184095 2.181863 1.095685 10.328744 12.487871 10.643957 13.505092 13.275992 12.757674 6.285798 5.964129 4.342637 4.346170 2.512312 2.514777 0.000000 0.989630 5.301873 3.284919 4.683993 4.414359 1.982635 3.861657 4.041426 2.460011 6.177545 5.659547 3.816022 5.068169 5.194026 7.084485 6.304550 7.938016 7.605677 5.367906 4.552364 2.245697 6.564708 6.596020 6.801474 2.917292 5.920748 4.165839 7.648974 6.324042 9.014279 8.488603 0.000000 C16H14O2 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 0 224.1699999999999 AuxInfo=1/0/N:10,18,16,17,14,15,7,13,9,12,5,4,11,3,6,8,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s2s3;s6s7;s4;;s8;s11s12;s11;s11;s14;s15;s16s17;s5;s7;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2462039 0.1594003 0.1414645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7874 LenP2D= 25554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.231242950317 -767.216092035310 0.015150915006 -767.384867825252 -0.168775789942 -765.402257389273 1.982610435979 -767.317898068689 -1.915640679416 -767.503522983159 -0.185624914470 -767.524522148021 -0.020999164861 -767.529799067962 -0.005276919941 -767.530274996521 -0.000475928559 -767.530292677908 -0.000017681387 -767.530294892742 -0.000002214834 -767.530425576354 -0.000130683612 -767.530425460835 0.000000115518 -767.530425727481 -0.000000266645 -767.530425817183 -0.000000089703 -767.530425838526 -0.000000021343 -767.530425839699 -0.000000001173 -767.530425839726 -0.000000000028 -767.530425839731 -0.000000000005 -767.530425840 19 7.636166072918e+02 -4.042273705349e+03 1.383770920190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811880. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 1.13D+03 2.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.94D+02 2.22D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 7.51D-01 7.93D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 3.05D-04 1.87D-03. 75 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 8.69D-08 2.57D-05. 13 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 4.76D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.81D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.65D-15 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.946 -3.245 188.647 0.063 -0.024 74.115 655.594 -13.358 434.402 -0.688 0.850 110.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.900S 2018-03-19T11:30:13.000+01:00 -18.80809 -18.73274 -9.98309 -9.97614 -9.92262 -9.92004 -9.91954 -9.91809 -9.91762 -9.91458 -9.91330 -9.91322 -9.91240 -9.91194 -9.91190 -9.90434 -9.89541 -9.89307 -0.98507 -0.92632 -0.78601 -0.78495 -0.72375 -0.70672 -0.69299 -0.68120 -0.66763 -0.62388 -0.59748 -0.56505 -0.55888 -0.55007 -0.51840 -0.50260 -0.47373 -0.46364 -0.44260 -0.42638 -0.41399 -0.40549 -0.40321 -0.39018 -0.38119 -0.37872 -0.36995 -0.36468 -0.36236 -0.34961 -0.34195 -0.33745 -0.33033 -0.32342 -0.31320 -0.30811 -0.30432 -0.29018 -0.28949 -0.26749 -0.23290 -0.23098 -0.20469 -0.20304 -0.19257 -0.10765 -0.05616 -0.04259 -0.03356 -0.00833 0.01929 0.04135 0.07966 0.09161 0.10159 0.10396 0.11423 0.12014 0.12693 0.12761 0.13334 0.13592 0.14522 0.15539 0.16328 0.16539 0.17489 0.18357 0.19420 0.20112 0.20888 0.21441 0.22432 0.22987 0.23959 0.24509 0.25225 0.26289 0.26588 0.27231 0.27731 0.27801 0.28765 0.29372 0.29615 0.30140 0.31815 0.32086 0.32797 0.33257 0.33632 0.34588 0.35025 0.35791 0.36100 0.36852 0.37047 0.37545 0.37750 0.38104 0.39637 0.39692 0.39969 0.40381 0.40745 0.41923 0.42410 0.42667 0.43679 0.44365 0.46042 0.46608 0.46848 0.47379 0.48646 0.50762 0.50984 0.52549 0.52885 0.53188 0.55856 0.57539 0.58380 0.60624 0.61199 0.62606 0.63566 0.66198 0.66542 0.69308 0.70182 0.70825 0.71866 0.73296 0.74114 0.77009 0.79073 0.83320 0.84575 0.86621 0.88564 0.89542 0.90783 0.91403 0.94436 0.96318 0.96578 0.97944 1.00462 1.01917 1.03735 1.04028 1.06824 1.07839 1.09442 1.11661 1.12342 1.13977 1.15717 1.16610 1.18354 1.20787 1.25718 1.27641 1.29082 1.32221 1.41565 1.43273 1.46241 1.56044 1.68923 1.73603 22.25740 22.39373 22.49478 22.51916 22.54815 22.56191 22.58125 22.61855 22.63010 22.65780 22.68323 22.69498 22.71967 22.76146 22.78555 22.79197 41.50987 41.56629 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 O O C 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 -0.469207 -0.260317 0.148885 0.448359 -0.523804 0.215451 -0.340745 0.100773 -0.399950 -0.810511 0.466142 -0.334772 -0.272309 -0.375137 -0.387339 -0.240026 -0.239630 -0.236025 0.289627 0.234901 0.211633 0.223394 0.232828 0.235386 0.292353 0.266167 0.235370 0.237656 0.226784 0.229782 0.231003 0.363276 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 O O C C C C C C C C C C C C C C C C -0.105931 -0.260317 0.148885 0.448359 -0.234176 0.215451 -0.105844 0.100773 -0.188316 -0.118903 0.466142 -0.042419 -0.006142 -0.139767 -0.149684 -0.013242 -0.009848 -0.005022 0.00000 2.68673641e-01 1.70116683e+00 6.45291643e-02 3.70946442e+02 -3.24516324e+00 1.88647169e+02 6.32007300e-02 -2.36841621e-02 7.41151510e+01 -9.0489 -2.3248 -0.0008 -0.0004 0.0005 3.2438 11.5776 29.4652 33.0960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7391 29.2682 33.0604 51.3843 87.9541 104.5148 125.3883 168.7106 181.4730 205.0461 267.7120 275.1580 326.0427 330.8986 367.0217 383.2717 403.1851 434.9002 447.6770 467.3343 494.4010 537.7022 547.6137 570.3512 614.9340 658.8459 673.8936 695.9944 733.1455 748.5696 770.3857 783.3706 801.8302 848.8807 855.0555 911.2353 915.1820 923.2653 935.3065 968.1191 980.8933 987.8737 994.9070 997.2764 1024.7806 1027.6108 1052.7812 1055.9864 1083.8371 1101.4215 1168.2645 1173.3702 1176.0559 1190.2341 1218.3041 1228.0532 1244.5958 1288.1881 1299.7891 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