Gaussian 09 GINC-KIMIK2019 CBGUSER 000272100 EM64L-G09RevD.01 15-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:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20158.inp" -scrdir="/scratch/" chk=000272100.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272100 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 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 7 8 5 7 9 6 8 10 11 13 12 14 8 15 19 16 20 17 21 18 22 23 24 25 26 27 28 17 29 18 30 31 32 1.2083 1.2083 1.4106 1.4828 1.4059 1.4106 1.4828 1.406 1.4066 1.4907 1.4067 1.4907 1.5571 1.3929 1.0957 1.3929 1.0957 1.394 1.0888 1.3939 1.0888 1.1 1.0972 1.1059 1.1059 1.1 1.0972 1.4011 1.0882 1.4011 1.0882 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 11 4 4 12 1 1 3 2 2 4 3 3 15 4 4 16 5 5 17 6 6 18 5 5 5 23 23 24 6 6 6 26 26 27 9 9 17 10 10 18 11 11 15 12 12 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 8 10 10 11 13 13 12 14 14 3 8 8 4 7 7 15 19 19 16 20 20 17 21 21 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 15 31 31 16 32 32 120.972 119.9862 119.0276 120.9731 119.9865 119.0263 118.9731 121.1911 119.8305 118.9726 121.1962 119.8259 125.5843 119.7782 114.6303 125.5848 119.7767 114.6313 120.4471 119.5866 119.964 120.4471 119.5848 119.9657 120.5765 119.6176 119.8045 120.5766 119.615 119.8068 111.402 113.0666 111.3291 107.1962 106.6621 106.833 111.3324 111.4014 113.0654 106.662 106.832 107.1958 119.6881 120.1607 120.1511 119.6883 120.1635 120.1481 120.3214 119.886 119.7926 120.3213 119.8889 119.7898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 1 1 3 3 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 29 29 10 10 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 13 11 13 1 8 1 8 15 19 15 19 12 14 12 14 2 7 2 7 16 20 16 20 17 21 17 21 23 24 25 23 24 25 18 22 18 22 26 27 28 26 27 28 2 4 2 4 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 11 31 11 31 12 32 12 32 -179.5428 1.2998 -0.9259 179.9167 43.0435 -135.9738 -135.5865 45.3963 0.2839 -179.1632 178.9276 -0.5194 -179.5511 1.2933 -0.93 179.9144 43.0391 -135.9758 -135.595 45.3901 0.2869 -179.1585 178.9348 -0.5106 0.9541 -179.4878 -179.8768 -0.3186 71.804 -167.3962 -47.1199 -107.3463 13.4535 133.7298 0.9561 -179.4868 -179.8765 -0.3194 -47.077 71.8484 -167.3536 133.7745 -107.3 13.498 109.6303 -71.2927 -71.2905 107.7865 0.3461 -179.5267 179.791 -0.0818 0.3463 -179.5271 179.7896 -0.0838 -0.3346 179.5481 -179.892 -0.0092 -0.3334 179.5497 -179.8896 -0.0065 -0.323 179.7942 179.5498 -0.333 -0.3254 179.7914 179.548 -0.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 8523 LenP2D= 28187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00338 0.00708 0.00888 0.00992 0.01529 0.01541 0.01692 0.01784 0.01862 0.01969 0.02063 0.02074 0.02077 0.02085 0.02092 0.02113 0.02119 0.02126 0.02141 0.02146 0.02150 0.02157 0.03531 0.04074 0.06727 0.07045 0.07242 0.07303 0.14794 0.15739 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16021 0.16037 0.16125 0.16374 0.19577 0.22001 0.22016 0.22502 0.22797 0.23806 0.24475 0.24883 0.24952 0.25001 0.25128 0.26093 0.27557 0.28534 0.32830 0.33039 0.33268 0.33369 0.33671 0.33745 0.33999 0.34071 0.34179 0.34353 0.34403 0.34758 0.34794 0.34954 0.35002 0.35020 0.35102 0.35512 0.39294 0.41329 0.41495 0.42870 0.43934 0.44580 0.45030 0.45336 0.45883 0.46113 0.46517 0.49860 0.50461 0.76950 1.01005 RFO step: Lambda=-5.70533566D-08. 1 2 0.00043656 0.00000011 0.00000008 0.00000004 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 A53 A54 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 2.40158 2.40161 2.71893 2.81043 2.69483 2.71898 2.81044 2.69486 2.67885 2.86456 2.67885 2.86453 2.93846 2.65694 2.06777 2.65693 2.06776 2.66874 2.07159 2.66874 2.07159 2.08690 2.08592 2.08644 2.08643 2.08690 2.08592 2.67211 2.06892 2.67209 2.06892 2.07092 2.07092 2.12578 2.08866 2.06804 2.12590 2.08861 2.06797 2.05581 2.15413 2.07321 2.05583 2.15420 2.07312 2.17561 2.02517 2.07933 2.17567 2.02516 2.07930 2.11792 2.08317 2.08205 2.11795 2.08320 2.08200 2.12940 2.06937 2.08441 2.12942 2.06934 2.08442 1.94629 1.92540 1.94939 1.90206 1.83520 1.90279 1.94935 1.94629 1.92539 1.83520 1.90281 1.90210 2.08052 2.09959 2.10305 2.08054 2.09957 2.10305 2.09399 2.09148 2.09771 2.09397 2.09148 2.09773 3.09794 -0.05227 -0.00274 3.13023 -0.11848 2.93535 2.98266 -0.24669 0.01019 -3.12176 -3.09184 0.05939 3.09772 -0.05250 -0.00285 3.13012 -0.11752 2.93655 2.98352 -0.24560 0.01024 -3.12170 -3.09169 0.05956 -0.00584 3.13496 -3.13923 0.00158 1.10620 -3.06081 -0.94161 -2.04410 0.07208 2.19128 -0.00576 3.13500 -3.13914 0.00162 -0.94223 1.10554 -3.06143 2.19066 -2.04476 0.07146 1.98558 -1.07591 -1.07569 2.14601 -0.00892 3.14028 3.12304 -0.01094 -0.00887 3.14032 3.12307 -0.01092 0.00720 -3.13940 -3.13360 0.00299 0.00721 -3.13942 -3.13354 0.00302 0.00028 -3.13628 3.13425 -0.00232 0.00020 -3.13633 3.13418 -0.00236 0.00006 0.00006 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00015 0.00014 0.00006 -0.00007 0.00004 -0.00003 -0.00009 0.00005 0.00003 -0.00005 0.00003 -0.00005 -0.00017 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00013 0.00000 -0.00013 -0.00009 0.00002 0.00007 -0.00007 0.00012 -0.00006 -0.00004 -0.00004 0.00008 0.00011 -0.00028 0.00015 -0.00002 -0.00026 0.00025 0.00001 -0.00009 0.00008 -0.00001 -0.00006 0.00007 0.00005 -0.00007 0.00002 0.00003 -0.00006 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00005 0.00005 -0.00003 -0.00003 0.00007 -0.00004 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00012 -0.00002 -0.00012 -0.00026 0.00014 -0.00008 0.00038 0.00016 0.00015 0.00011 -0.00008 -0.00013 0.00002 -0.00002 -0.00004 -0.00009 0.00015 -0.00024 0.00021 -0.00017 0.00006 0.00001 0.00000 -0.00005 0.00002 -0.00005 0.00015 0.00009 0.00050 0.00048 0.00057 0.00036 0.00034 0.00043 0.00000 -0.00003 0.00005 0.00001 0.00043 0.00034 0.00036 0.00038 0.00029 0.00031 -0.00050 -0.00016 -0.00032 0.00002 -0.00008 0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00001 0.00007 0.00006 0.00002 0.00012 0.00008 0.00002 0.00003 0.00006 0.00007 -0.00002 0.00001 -0.00011 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 2.40173 2.40175 2.71899 2.81035 2.69487 2.71895 2.81035 2.69491 2.67888 2.86451 2.67888 2.86448 2.93830 2.65691 2.06777 2.65691 2.06776 2.66870 2.07159 2.66871 2.07159 2.08691 2.08590 2.08642 2.08643 2.08691 2.08589 2.67211 2.06893 2.67210 2.06892 2.07091 2.07091 2.12591 2.08867 2.06791 2.12581 2.08863 2.06804 2.05575 2.15425 2.07316 2.05579 2.15416 2.07320 2.17572 2.02489 2.07948 2.17565 2.02490 2.07955 2.11793 2.08308 2.08213 2.11794 2.08314 2.08207 2.12946 2.06930 2.08442 2.12945 2.06928 2.08445 1.94628 1.92543 1.94940 1.90204 1.83515 1.90284 1.94932 1.94626 1.92547 1.83516 1.90284 1.90209 2.08052 2.09963 2.10302 2.08054 2.09961 2.10301 2.09399 2.09152 2.09767 2.09397 2.09152 2.09769 3.09806 -0.05229 -0.00286 3.12997 -0.11834 2.93527 2.98304 -0.24653 0.01035 -3.12165 -3.09192 0.05927 3.09774 -0.05252 -0.00289 3.13003 -0.11738 2.93632 2.98373 -0.24577 0.01030 -3.12169 -3.09169 0.05951 -0.00583 3.13491 -3.13908 0.00166 1.10670 -3.06032 -0.94104 -2.04374 0.07242 2.19171 -0.00576 3.13496 -3.13910 0.00163 -0.94181 1.10588 -3.06107 2.19104 -2.04447 0.07177 1.98507 -1.07607 -1.07601 2.14603 -0.00900 3.14029 3.12300 -0.01089 -0.00891 3.14035 3.12308 -0.01084 0.00726 -3.13938 -3.13348 0.00307 0.00723 -3.13939 -3.13348 0.00308 0.00026 -3.13627 3.13414 -0.00239 0.00020 -3.13635 3.13411 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.001754 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.078075e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 7 8 5 7 9 6 8 10 11 13 12 14 8 15 19 16 20 17 21 18 22 23 24 25 26 27 28 17 29 18 30 31 32 1.2709 1.2709 1.4388 1.4872 1.426 1.4388 1.4872 1.4261 1.4176 1.5159 1.4176 1.5158 1.555 1.406 1.0942 1.406 1.0942 1.4122 1.0962 1.4122 1.0962 1.1043 1.1038 1.1041 1.1041 1.1043 1.1038 1.414 1.0948 1.414 1.0948 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 6 6 8 3 3 11 4 4 12 1 1 3 2 2 4 3 3 15 4 4 16 5 5 17 6 6 18 5 5 5 23 23 24 6 6 6 26 26 27 9 9 17 10 10 18 11 11 15 12 12 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 8 10 10 11 13 13 12 14 14 3 8 8 4 7 7 15 19 19 16 20 20 17 21 21 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 15 31 31 16 32 32 121.7981 119.6716 118.49 121.8053 119.6683 118.4859 117.7894 123.4223 118.7865 117.7906 123.4266 118.781 124.6532 116.0335 119.1368 124.6566 116.0331 119.1349 121.3478 119.357 119.2929 121.3494 119.3583 119.29 122.0059 118.5663 119.4278 122.0066 118.5647 119.4287 111.5142 110.3173 111.6921 108.9802 105.1493 109.0219 111.6898 111.514 110.317 105.1491 109.0232 108.9823 119.2052 120.2975 120.4958 119.2063 120.2966 120.4957 119.9767 119.8327 120.19 119.9755 119.8328 120.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 1 1 3 3 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 29 29 10 10 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 13 11 13 1 8 1 8 15 19 15 19 12 14 12 14 2 7 2 7 16 20 16 20 17 21 17 21 23 24 25 23 24 25 18 22 18 22 26 27 28 26 27 28 2 4 2 4 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 11 31 11 31 12 32 12 177.4989 -2.9951 -0.1569 179.3491 -6.7885 168.1831 170.8941 -14.1344 0.584 -178.8638 -177.1492 3.403 177.4862 -3.0079 -0.1634 179.3425 -6.7335 168.252 170.9429 -14.0716 0.5867 -178.8602 -177.1407 3.4124 -0.3349 179.6199 -179.8644 0.0903 63.3804 -175.3713 -53.9502 -117.1183 4.13 125.5511 -0.33 179.6221 -179.8595 0.0926 -53.9859 63.3427 -175.4069 125.5154 -117.156 4.0944 113.7652 -61.6452 -61.6322 122.9573 -0.5112 179.925 178.9368 -0.627 -0.5084 179.9273 178.9389 -0.6254 0.4125 -179.8745 -179.5419 0.1712 0.4131 -179.8754 -179.5386 0.1729 0.0162 -179.6958 179.5792 -0.1329 0.0117 -179.6987 179.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246650 0.000000 2.396591 3.116228 0.000000 3.116291 2.396609 3.541833 0.000000 3.028161 4.476462 1.410578 4.419185 0.000000 4.476510 3.028167 4.419199 1.410554 5.251060 0.000000 1.208265 2.398539 1.482793 2.558847 2.518164 3.754206 0.000000 2.398557 1.208264 2.558822 1.482807 3.754184 2.518170 1.557065 0.000000 3.525396 3.025527 1.405926 4.173877 2.438996 4.781937 2.489663 2.998180 0.000000 3.025556 3.525461 4.173821 1.405958 4.781832 2.439006 2.998161 2.489686 5.116988 0.000000 4.390151 5.438286 2.427051 5.585931 1.406628 6.219786 3.796161 4.889532 2.794716 6.079084 0.000000 5.438336 4.390233 5.585909 2.427062 6.219706 1.406671 4.889544 3.796202 6.079169 2.794725 7.186170 0.000000 2.945132 5.225805 2.527859 4.585693 1.490735 5.542270 2.945838 4.260692 3.813114 4.500607 2.507398 6.267937 0.000000 5.225981 2.945213 4.585910 2.527912 5.542488 1.490746 4.260874 2.945964 4.500936 3.813180 6.268262 2.507387 6.181358 0.000000 4.738964 4.329474 2.429309 5.395860 2.816851 5.835741 3.775222 4.338947 1.392905 6.342961 2.424498 7.069941 4.307495 5.382554 0.000000 4.329461 4.739026 5.395739 2.429312 5.835540 2.816861 4.338880 3.775222 6.342916 1.392876 7.069770 2.424501 5.382105 4.307516 7.491074 0.000000 5.084429 5.380035 2.799286 5.997252 2.432413 6.474800 4.281733 5.124668 2.415853 6.750456 1.393972 7.567651 3.792203 6.201436 1.401079 7.805498 0.000000 5.380060 5.084512 5.997157 2.799295 6.474621 2.432426 5.124637 4.281758 6.750455 2.415862 7.567523 1.393942 6.201006 3.792179 7.805556 1.401115 8.167484 0.000000 3.739067 2.325845 2.167596 4.035970 3.429496 4.577551 2.688502 2.720548 1.095729 5.120759 3.890431 5.957903 4.693068 4.134671 2.159951 6.378149 3.410558 6.728331 0.000000 2.325849 3.739081 4.035902 2.167606 4.577457 3.429489 2.720502 2.688485 5.120711 1.095729 5.957798 3.890440 4.134395 4.693129 6.378133 2.159945 6.728282 3.410583 5.180110 0.000000 5.120460 6.464076 3.414837 6.391013 2.162824 7.008104 4.676987 5.829435 3.883478 6.741216 1.088779 7.850967 2.708542 7.138001 3.409278 7.621183 2.153450 8.131384 4.979195 6.588395 0.000000 6.464116 5.120506 6.390980 3.414826 7.008022 2.162835 5.829436 4.677004 6.741294 3.883486 7.850979 1.088778 7.137683 2.708452 7.621362 3.409303 8.131529 2.153447 6.588480 4.979203 8.497980 0.000000 3.156581 5.200332 2.934533 4.077655 2.151520 4.916564 3.092136 4.112197 4.232260 3.873058 3.162390 5.456263 1.099996 5.701163 4.821016 4.556111 4.385154 5.302196 5.027169 3.675848 3.344914 6.305486 0.000000 3.945480 6.293576 3.446915 5.644405 2.169755 6.542104 4.018021 5.351587 4.602224 5.495697 2.641616 7.188287 1.097203 7.159103 4.836045 6.265261 4.029073 7.067861 5.567410 5.108603 2.389127 8.017299 1.768470 0.000000 2.313760 5.145748 2.776382 4.587972 2.155111 5.743449 2.749157 4.182694 4.126453 4.312525 3.318132 6.489197 1.105876 6.503264 4.826997 5.278194 4.499675 6.292648 4.860393 3.697485 3.597419 7.450672 1.769332 1.769057 0.000000 5.145505 2.313472 4.587589 2.776274 5.743079 2.155161 4.182393 2.748900 4.312205 4.126447 6.488876 3.318381 6.502763 1.105875 5.277965 4.827101 6.292391 4.499880 3.697156 4.860293 7.450359 3.597698 6.175103 7.525965 6.705477 0.000000 5.201103 3.157291 4.078495 2.934906 4.917284 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0.51908 0.23558 0.51908 0.23559 0.50885 0.25196 0.51395 0.25575 0.50337 0.22339 0.50337 0.22338 0.50885 0.25195 0.51395 0.25575 0.51853 0.24155 0.51853 0.24155 0.51838 0.24670 0.51838 0.24669 0.0008 -3.7811 -0.0280 3.7812 -92.8960 -110.4283 -97.1686 0.0431 -5.4955 -0.1041 7.2683 -10.2640 2.9957 0.0431 -5.4955 -0.1041 -0.1449 -18.0947 -0.5939 -0.0461 -53.6766 -0.5033 -0.1263 -13.1899 -0.0536 -3.4969 -3928.1901 -750.0760 -1375.3189 -2.6703 286.1574 -2.7740 3.1527 248.4213 1.5948 -755.3637 -813.4381 -388.2184 0.3896 106.1730 -0.3879 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:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.284915 0.000000 2.444646 3.103169 0.000000 3.103232 2.444704 3.772275 0.000000 2.976291 4.398045 1.438796 5.065700 0.000000 4.398609 2.976481 5.065590 1.438820 6.410936 0.000000 1.270863 2.401604 1.487215 2.623279 2.556752 3.950638 0.000000 2.401596 1.270880 2.623299 1.487222 3.950469 2.556868 1.554967 0.000000 3.688335 3.150938 1.426042 3.995832 2.476915 5.096085 2.503737 2.943990 0.000000 3.150349 3.688402 3.995933 1.426059 5.096508 2.476910 2.943717 2.503705 4.357168 0.000000 4.382471 5.367873 2.445713 6.181854 1.417584 7.486258 3.827731 5.062521 2.805680 6.201138 0.000000 5.368349 4.382669 6.181671 2.445751 7.486335 1.417587 5.062599 3.827820 6.200486 2.805668 8.555168 0.000000 2.813903 5.136271 2.602034 5.606322 1.515858 6.973967 3.058108 4.591465 3.892229 5.510082 2.525256 7.992505 0.000000 5.137292 2.814267 5.606322 2.602096 6.973902 1.515844 4.591931 3.058387 5.509800 3.892254 7.992239 2.525176 7.594994 0.000000 4.898339 4.432143 2.469118 5.357807 2.870181 6.414858 3.808489 4.345160 1.405993 5.620984 2.447321 7.471393 4.384870 6.774505 0.000000 4.431721 4.898446 5.357781 2.469146 6.415282 2.870168 4.344905 3.808473 5.620672 1.405985 7.472016 2.447300 6.774963 4.384838 6.811264 0.000000 5.174460 5.396816 2.837888 6.315056 2.475090 7.501142 4.323402 5.233691 2.432366 6.431801 1.412238 8.561026 3.842939 7.921280 1.414017 7.653011 0.000000 5.396907 5.174638 6.314918 2.837943 7.501406 2.475100 5.233611 4.323453 6.431209 2.432368 8.561333 1.412236 7.921723 3.842883 7.652581 1.414012 8.638022 0.000000 3.961510 2.604251 2.181941 3.403777 3.465627 4.304368 2.695977 2.512256 1.094215 3.966612 3.899794 5.405492 4.778735 4.639428 2.163234 5.149504 3.422461 5.768433 0.000000 2.602933 3.961563 3.404134 2.181971 4.305067 3.465641 2.511817 2.695941 3.967066 1.094214 5.406580 3.899780 4.639762 4.778812 5.150381 2.163194 5.769578 3.422438 3.850221 0.000000 5.073608 6.362820 3.438546 7.158966 2.167362 8.493308 4.716974 6.047650 3.901871 7.101280 1.096237 9.546321 2.696652 9.016030 3.436916 8.348191 2.171968 9.495492 4.995945 6.234667 0.000000 6.363486 5.073809 7.158722 3.438573 8.493304 2.167348 6.047786 4.717068 7.100488 3.901861 9.546158 1.096239 9.016290 2.696503 8.347334 3.436907 9.494953 2.171978 6.233465 4.995933 10.554707 0.000000 2.548245 5.390041 2.958765 5.368231 2.178356 6.770112 3.077073 4.612060 4.289221 5.022358 3.246681 7.638430 1.104342 7.578569 4.914573 6.171258 4.489295 7.398762 5.075338 4.066243 3.437835 8.693662 0.000000 3.902668 6.142092 3.498065 6.698277 2.162914 8.069829 4.139641 5.663635 4.638026 6.562410 2.591353 9.085186 1.103819 8.669465 4.849410 7.797875 4.002873 8.981152 5.616424 5.648819 2.291515 10.113683 1.797477 0.000000 2.564508 4.812100 2.902352 5.505295 2.180384 6.779898 2.996297 4.409680 4.248896 5.604209 3.297346 7.869755 1.104095 7.256381 4.915692 6.901641 4.528186 7.935692 5.008966 4.869637 3.519735 8.841674 1.753821 1.797742 0.000000 4.813922 2.565300 5.506262 2.902605 6.780701 2.180342 4.410995 2.997109 5.605024 4.249027 7.870394 3.297059 7.257106 1.104094 6.902270 4.915605 7.936247 4.527952 4.870489 5.009230 8.842269 3.519265 7.302242 8.315529 6.773262 0.000000 5.390188 2.548163 5.367374 2.958588 6.769074 2.178339 4.611728 3.076806 5.021382 4.289146 7.637194 3.246837 7.577537 1.104339 6.170089 4.914621 7.397462 4.489449 4.065437 5.075247 8.692370 3.438054 7.683803 8.612398 7.300537 1.753816 0.000000 6.143383 3.903043 6.698191 3.498126 8.069763 2.162899 5.664165 4.139930 6.561799 4.638013 9.084796 2.591200 8.669658 1.103820 7.796995 4.849309 8.980401 4.002727 5.648035 5.616462 10.113350 2.291251 8.613679 9.750183 8.315088 1.797756 1.797498 0.000000 5.839783 4.907139 3.459817 5.848272 3.965001 6.745300 4.677490 4.945629 2.174534 6.171280 3.442584 7.750571 5.479577 7.011897 1.094825 7.262331 2.183880 7.986300 2.493731 5.824457 4.344255 8.548173 5.991886 5.919945 5.991784 7.251834 6.279432 7.966062 0.000000 4.906391 5.839867 5.848274 3.459833 6.745850 3.964987 4.945256 4.677441 6.171033 2.174516 7.751430 3.442566 7.012463 5.479544 7.262491 1.094824 7.986976 2.183873 5.823600 2.493658 8.549323 4.344253 6.280565 7.967207 7.251268 5.991682 5.991951 5.919834 7.737096 0.000000 6.252512 6.403901 3.933718 7.358403 3.460002 8.513201 5.419206 6.297376 3.428843 7.451620 2.176048 9.551946 4.701283 8.901762 2.181488 8.629322 1.095882 9.613585 4.331604 6.782083 2.496021 10.469081 5.366469 4.659439 5.423239 8.943135 8.315171 9.944150 2.520703 8.920418 0.000000 6.404000 6.252697 7.358229 3.933772 8.513487 3.460009 6.297283 5.419255 7.450916 3.428848 9.552267 2.176047 8.902303 4.701201 8.628767 2.181494 9.613531 1.095881 6.780785 4.331577 10.469681 2.496036 8.316562 9.945061 8.942679 5.422913 5.366676 4.659246 8.919557 2.520713 10.564286 0.000000 0.8554821 0.2312099 0.2188941 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 202 202 202 202 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 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= 8365 LenP2D= 27425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.39D-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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.173173767419 -767.284546038943 -0.111372271523 -767.396460565786 -0.111914526843 -766.814101596614 0.582358969172 -767.465074720302 -0.650973123689 -767.513347496821 -0.048272776519 -767.513421806313 -0.000074309492 -767.513445521315 -0.000023715003 -767.513451196300 -0.000005674985 -767.513432637720 0.000018558581 -767.513432971679 -0.000000333959 -767.513432981895 -0.000000010216 -767.513433147685 -0.000000165791 -767.513433163785 -0.000000016100 -767.513433164337 -0.000000000552 -767.513433164401 -0.000000000064 -767.513433164418 -0.000000000017 -767.513433164 17 7.647135224969e+02 -4.239803113326e+03 1.481459160967e+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= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. 3.31606331e-04 -1.48759122e+00 -1.10144823e-02 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 0.010789195 0.040933598 0.072020281 -0.010805344 0.041989604 -0.071411027 0.000048698 0.003396960 -0.001290062 -0.000024530 0.003383831 0.001351515 0.007849612 -0.004217083 0.005516476 -0.007893902 -0.004179864 -0.005573268 -0.016236650 -0.032231716 -0.064458824 0.016238868 -0.033166921 0.063986758 -0.010167809 0.006635412 -0.010131334 0.010174103 0.006499343 0.010192752 -0.000137182 -0.001145410 0.005618416 0.000153311 -0.001048477 -0.005656919 -0.000329091 0.005288129 0.019049387 0.000331000 0.005573626 -0.018961030 0.003430572 -0.000091504 -0.009429916 -0.003442456 -0.000233761 0.009421987 0.007910337 -0.005302275 -0.009970498 -0.007899352 -0.005437200 0.009920287 0.000706117 -0.000641415 0.000605748 -0.000704349 -0.000635573 -0.000614055 0.002253768 -0.002612950 0.003280484 -0.002258027 -0.002565099 -0.003317672 -0.004400597 -0.002404096 0.001567355 0.003656801 -0.003802980 -0.001614164 -0.000336621 -0.002672654 -0.000849039 0.000341197 -0.002690310 0.000811276 0.004402491 -0.002380276 -0.001601630 -0.003652687 -0.003823728 0.001557852 0.000580005 0.000844872 -0.004537822 -0.000577334 0.000779535 0.004550012 0.002754841 -0.002005711 -0.001843239 -0.002754985 -0.002035906 0.001809912 0.072020281 0.016864485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.536352465414 -767.536404786366 -0.000052320952 -767.536399842987 0.000004943380 -767.536405419502 -0.000005576515 -767.536405526244 -0.000000106741 -767.536405553223 -0.000000026979 -767.536405554524 -0.000000001301 -767.536405554742 -0.000000000218 -767.536405554749 -0.000000000007 -767.536405554756 -0.000000000007 -767.536405555 10 7.636272662028e+02 -4.174371513417e+03 1.449558687999e+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= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. (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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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 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 1.13256 0.85909 0.97707 0.88397 1.33129 0.99011 1.03511 0.42605 0.32278 0.24222 1.13256 0.85909 0.97708 0.88395 1.33131 0.99115 1.03404 0.42606 0.32086 0.24413 1.17434 0.81383 0.74891 0.48500 0.89297 0.83679 0.87903 -0.10302 0.10535 -0.05411 1.17434 0.81383 0.74890 0.48502 0.89294 0.83829 0.87753 -0.10293 0.10000 -0.04877 1.17446 0.81383 0.76029 0.42451 0.90649 0.79559 0.84979 -0.14080 0.09375 0.00205 1.17446 0.81383 0.76029 0.42451 0.90644 0.79827 0.84716 -0.14078 0.09032 0.00539 1.17463 0.81355 0.78754 0.43919 0.92291 0.72490 0.81473 0.10380 0.16036 0.07899 1.17463 0.81355 0.78753 0.43915 0.92291 0.72726 0.81236 0.10375 0.15849 0.08092 1.17441 0.81393 0.75678 0.56874 0.94344 0.80177 0.85678 0.13441 0.13798 0.12313 1.17441 0.81393 0.75678 0.56877 0.94341 0.80423 0.85435 0.13437 0.13548 0.12560 1.17440 0.81403 0.75361 0.54669 0.92517 0.81972 0.86689 0.16461 0.18116 0.15904 1.17440 0.81403 0.75361 0.54668 0.92512 0.82178 0.86487 0.16461 0.17884 0.16140 1.17418 0.81429 0.72472 0.72754 0.93608 0.91256 0.88659 0.22012 0.21104 0.18123 1.17418 0.81429 0.72472 0.72753 0.93608 0.91165 0.88752 0.22011 0.20969 0.18258 1.17439 0.81413 0.75310 0.53762 0.90477 0.82887 0.88027 -0.01946 0.20359 0.18637 1.17439 0.81413 0.75310 0.53764 0.90474 0.83132 0.87786 -0.01939 0.20235 0.18755 1.17445 0.81410 0.76020 0.53104 0.92884 0.80575 0.85677 0.09056 0.17127 0.08583 1.17445 0.81410 0.76020 0.53104 0.92880 0.80844 0.85411 0.09062 0.16863 0.08841 0.51542 0.23536 0.51541 0.23531 0.51591 0.24729 0.51591 0.24729 0.50431 0.24471 0.51306 0.27589 0.50449 0.24488 0.50449 0.24488 0.50431 0.24471 0.51306 0.27588 0.51511 0.24955 0.51511 0.24955 0.51537 0.25132 0.51537 0.25131 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 -0.200251 -0.200217 0.220909 0.220838 0.320032 0.320112 -0.020604 -0.020553 -0.311371 -0.311326 -0.405310 -0.405338 -0.788351 -0.788345 -0.263663 -0.263686 -0.218813 -0.218815 0.249227 0.249281 0.236800 0.236799 0.250985 0.211052 0.250634 0.250636 0.250977 0.211055 0.235337 0.235339 0.233314 0.233317 0.00000 -2.35296305e-04 -1.28315102e+00 -9.74015081e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -3.2614 -0.0248 3.2615 -79.7333 -106.2947 -104.6841 0.0010 0.1249 -0.0126 17.1707 -9.3907 -7.7800 0.0010 0.1249 -0.0126 -0.1615 59.2305 -0.5121 -0.4955 -7.2065 -0.1594 0.3292 -7.6500 0.4347 28.2309 -4672.4847 -759.5215 -1057.3931 -0.5531 74.6535 0.5358 0.6503 46.2075 1.5001 -993.8478 -1032.6354 -280.6266 0.3274 -28.6784 -0.7556 0 -767.5364056 5.19E-9 2.342E-5 12.7660154,-6.9817498,-5.7842656,0.0007276,0.0928476,-0.0093907 C01 [X(C16H14O2)] -0.0002353 -1.283151 -0.0097402 @ -0.000036635 0.000046487 0.000045797 0.000019039 0.000039565 -0.000040097 -0.000008532 0.000005763 0.000023080 -0.000002860 0.000015025 -0.000025175 -0.000001807 0.000019505 0.000038270 0.000009447 0.000018367 -0.000027806 0.000040058 -0.000050327 -0.000111835 -0.000038742 -0.000054859 0.000094852 0.000014822 -0.000008821 -0.000032586 -0.000014900 -0.000012778 0.000029398 -0.000002102 -0.000023621 -0.000030602 0.000005010 -0.000024223 0.000030437 0.000014262 -0.000005190 -0.000008526 0.000002573 -0.000009526 0.000004654 -0.000014392 0.000003619 0.000009446 0.000010143 0.000001761 -0.000007035 0.000010365 0.000015071 0.000022963 -0.000009901 0.000012233 -0.000017758 -0.000007234 0.000003995 0.000010572 0.000002434 0.000001878 -0.000010173 -0.000003297 0.000004309 0.000004005 0.000003244 0.000003898 -0.000004266 0.000003916 -0.000000179 -0.000003099 -0.000005771 0.000004617 0.000002018 0.000000403 -0.000004208 0.000001630 0.000000002 -0.000000174 0.000001654 -0.000000622 -0.000003620 0.000002163 0.000010827 0.000006654 -0.000003200 0.000006935 -0.000001534 -0.000000474 -0.000006986 -0.000000913 0.000000994 -0.000005820 -0.000001237 -0.000002857 0.000006122 -0.000001536 0.000003554 224.1699999999999 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272100 EM64L-G09RevD.01 15-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:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21009.inp" -scrdir="/scratch/" chk=000272100-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272100 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| 0.000102 0.000023 0.009079 0.003196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.342629e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.6491633529 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:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.284916 0.000000 2.444646 3.103169 0.000000 3.103233 2.444704 3.772276 0.000000 2.976291 4.398044 1.438795 5.065701 0.000000 4.398609 2.976481 5.065590 1.438820 6.410936 0.000000 1.270863 2.401604 1.487215 2.623280 2.556752 3.950637 0.000000 2.401596 1.270880 2.623299 1.487223 3.950469 2.556868 1.554967 0.000000 3.688335 3.150938 1.426042 3.995833 2.476915 5.096085 2.503737 2.943990 0.000000 3.150349 3.688401 3.995934 1.426058 5.096509 2.476909 2.943717 2.503704 4.357168 0.000000 4.382471 5.367872 2.445712 6.181854 1.417584 7.486257 3.827731 5.062521 2.805679 6.201137 0.000000 5.368350 4.382670 6.181672 2.445750 7.486336 1.417588 5.062599 3.827820 6.200487 2.805667 8.555168 0.000000 2.813903 5.136271 2.602034 5.606323 1.515858 6.973967 3.058108 4.591465 3.892229 5.510083 2.525257 7.992505 0.000000 5.137292 2.814268 5.606322 2.602096 6.973902 1.515844 4.591931 3.058388 5.509801 3.892254 7.992239 2.525176 7.594994 0.000000 4.898339 4.432142 2.469118 5.357808 2.870181 6.414858 3.808489 4.345159 1.405992 5.620984 2.447321 7.471393 4.384870 6.774505 0.000000 4.431721 4.898446 5.357782 2.469145 6.415282 2.870168 4.344905 3.808473 5.620672 1.405985 7.472015 2.447301 6.774962 4.384838 6.811264 0.000000 5.174461 5.396816 2.837889 6.315057 2.475090 7.501142 4.323402 5.233691 2.432366 6.431802 1.412237 8.561026 3.842940 7.921281 1.414018 7.653011 0.000000 5.396907 5.174638 6.314919 2.837942 7.501406 2.475100 5.233611 4.323453 6.431209 2.432367 8.561333 1.412236 7.921723 3.842882 7.652580 1.414012 8.638022 0.000000 3.961510 2.604251 2.181942 3.403777 3.465627 4.304368 2.695976 2.512256 1.094215 3.966611 3.899793 5.405492 4.778735 4.639428 2.163234 5.149503 3.422461 5.768433 0.000000 2.602933 3.961563 3.404134 2.181970 4.305068 3.465641 2.511817 2.695941 3.967067 1.094214 5.406580 3.899780 4.639762 4.778812 5.150381 2.163193 5.769578 3.422438 3.850221 0.000000 5.073607 6.362819 3.438546 7.158966 2.167361 8.493308 4.716973 6.047649 3.901871 7.101280 1.096237 9.546321 2.696652 9.016030 3.436915 8.348190 2.171967 9.495492 4.995945 6.234667 0.000000 6.363486 5.073809 7.158722 3.438572 8.493304 2.167348 6.047786 4.717068 7.100488 3.901860 9.546157 1.096239 9.016289 2.696503 8.347334 3.436907 9.494953 2.171977 6.233464 4.995933 10.554706 0.000000 2.548244 5.390041 2.958765 5.368231 2.178356 6.770112 3.077072 4.612059 4.289221 5.022358 3.246681 7.638430 1.104341 7.578568 4.914573 6.171257 4.489295 7.398762 5.075338 4.066244 3.437835 8.693661 0.000000 3.902667 6.142091 3.498065 6.698278 2.162914 8.069828 4.139641 5.663635 4.638027 6.562410 2.591354 9.085186 1.103819 8.669465 4.849410 7.797874 4.002874 8.981152 5.616424 5.648819 2.291515 10.113683 1.797476 0.000000 2.564508 4.812100 2.902351 5.505295 2.180384 6.779898 2.996297 4.409679 4.248896 5.604209 3.297346 7.869756 1.104094 7.256381 4.915692 6.901641 4.528186 7.935692 5.008966 4.869638 3.519734 8.841674 1.753821 1.797742 0.000000 4.813923 2.565300 5.506262 2.902605 6.780702 2.180342 4.410996 2.997110 5.605025 4.249026 7.870394 3.297059 7.257106 1.104093 6.902270 4.915605 7.936247 4.527952 4.870489 5.009230 8.842269 3.519265 7.302242 8.315529 6.773262 0.000000 5.390189 2.548163 5.367374 2.958588 6.769074 2.178338 4.611728 3.076806 5.021382 4.289145 7.637193 3.246837 7.577537 1.104340 6.170089 4.914621 7.397462 4.489449 4.065437 5.075246 8.692369 3.438054 7.683802 8.612397 7.300537 1.753815 0.000000 6.143384 3.903043 6.698191 3.498126 8.069763 2.162899 5.664165 4.139930 6.561799 4.638012 9.084796 2.591201 8.669658 1.103820 7.796995 4.849309 8.980401 4.002726 5.648035 5.616462 10.113350 2.291251 8.613679 9.750183 8.315088 1.797756 1.797498 0.000000 5.839784 4.907138 3.459817 5.848273 3.965001 6.745300 4.677490 4.945629 2.174534 6.171280 3.442584 7.750571 5.479577 7.011898 1.094825 7.262330 2.183881 7.986300 2.493731 5.824457 4.344255 8.548172 5.991886 5.919945 5.991784 7.251834 6.279431 7.966062 0.000000 4.906391 5.839866 5.848274 3.459832 6.745850 3.964987 4.945256 4.677440 6.171033 2.174516 7.751429 3.442566 7.012463 5.479544 7.262491 1.094824 7.986976 2.183873 5.823599 2.493658 8.549323 4.344253 6.280565 7.967206 7.251268 5.991682 5.991951 5.919834 7.737096 0.000000 6.252512 6.403901 3.933719 7.358404 3.460002 8.513201 5.419206 6.297376 3.428843 7.451621 2.176048 9.551946 4.701283 8.901763 2.181488 8.629322 1.095882 9.613586 4.331604 6.782084 2.496020 10.469081 5.366469 4.659439 5.423239 8.943136 8.315171 9.944150 2.520703 8.920418 0.000000 6.404000 6.252697 7.358230 3.933772 8.513488 3.460009 6.297283 5.419256 7.450917 3.428848 9.552267 2.176046 8.902304 4.701201 8.628767 2.181495 9.613532 1.095882 6.780785 4.331577 10.469681 2.496035 8.316562 9.945061 8.942679 5.422913 5.366675 4.659246 8.919557 2.520713 10.564287 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:13,14,17,18,15,16,11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s3;s4;s5;s6;s5;s6;s9;s10;s11s15;s12s16;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8554821 0.2312099 0.2188941 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= 8365 LenP2D= 27425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.39D-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= 202 202 202 202 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.205442269579 -767.305896606945 -0.100454337365 -767.405031754380 -0.099135147435 -766.877171657750 0.527860096629 -767.496437895050 -0.619266237300 -767.535389113715 -0.038951218664 -767.536230930277 -0.000841816563 -767.536262464845 -0.000031534568 -767.536273769377 -0.000011304532 -767.536407609771 -0.000133840394 -767.536405167529 0.000002442242 -767.536408063577 -0.000002896048 -767.536408051549 0.000000012029 -767.536408083354 -0.000000031805 -767.536408085731 -0.000000002377 -767.536408085866 -0.000000000135 -767.536408085866 -0.000000000001 -767.536408085889 -0.000000000023 -767.536408086 18 7.636272736803e+02 -4.174371561912e+03 1.449558716793e+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= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 5.44D+02 1.07D+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= 2.02D+02 2.10D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 7.18D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 2.63D-04 1.84D-03. 67 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 3.05D-08 1.66D-05. 12 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 5.43D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.88D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.759 -2.533 165.348 -0.020 0.002 131.199 438.169 -17.226 375.511 -0.071 0.020 264.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2142.900S 2018-03-15T01:36:24.000+01:00 -18.76641 -18.76641 -9.99666 -9.99658 -9.93542 -9.93541 -9.92928 -9.92927 -9.92407 -9.92407 -9.92242 -9.92242 -9.91761 -9.91760 -9.91562 -9.91561 -9.88918 -9.88917 -0.96861 -0.94884 -0.79369 -0.79358 -0.71077 -0.71061 -0.70807 -0.69910 -0.63805 -0.62873 -0.60285 -0.57826 -0.56034 -0.54321 -0.52440 -0.49418 -0.47135 -0.44168 -0.43382 -0.42543 -0.41964 -0.40157 -0.40032 -0.39616 -0.38105 -0.37683 -0.37494 -0.37274 -0.36553 -0.34700 -0.34130 -0.33814 -0.33605 -0.32309 -0.32092 -0.31929 -0.31818 -0.31041 -0.30996 -0.24512 -0.24485 -0.23656 -0.23104 -0.23035 -0.18955 -0.11423 -0.09660 -0.04793 -0.04510 -0.02560 -0.00153 0.08746 0.08916 0.09280 0.09730 0.10485 0.10751 0.11996 0.12501 0.12735 0.13129 0.13651 0.14040 0.15614 0.15723 0.15862 0.16600 0.17778 0.17841 0.18654 0.19622 0.20578 0.22270 0.22694 0.23582 0.23662 0.23905 0.24578 0.25364 0.25707 0.26973 0.27447 0.28283 0.28421 0.28581 0.29968 0.30531 0.32762 0.33090 0.33557 0.34314 0.34400 0.34771 0.35149 0.36351 0.36457 0.36945 0.37180 0.37559 0.38448 0.38642 0.39193 0.39865 0.40188 0.40632 0.41300 0.41828 0.42149 0.43090 0.43878 0.44219 0.46826 0.47383 0.47545 0.50061 0.50846 0.51054 0.52847 0.53465 0.55104 0.56401 0.56550 0.59388 0.59605 0.60703 0.61857 0.62740 0.62936 0.67058 0.67124 0.70342 0.70993 0.73478 0.74635 0.77011 0.77937 0.82274 0.82569 0.87402 0.88730 0.89415 0.89938 0.91602 0.91606 0.94254 0.95689 0.96515 0.97991 1.00046 1.00575 1.02100 1.04404 1.05623 1.08721 1.09385 1.10781 1.11868 1.13890 1.15123 1.18077 1.19274 1.19716 1.23243 1.24132 1.30827 1.31880 1.33234 1.37127 1.44867 1.49821 1.70349 1.75290 22.26227 22.39255 22.51375 22.51580 22.56152 22.56479 22.59997 22.61005 22.63247 22.63791 22.67534 22.67980 22.68507 22.70232 22.77002 22.77709 41.54317 41.57373 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 -0.200268 -0.200228 0.220921 0.220843 0.320042 0.320094 -0.020576 -0.020534 -0.311396 -0.311329 -0.405326 -0.405336 -0.788348 -0.788332 -0.263668 -0.263697 -0.218807 -0.218808 0.249230 0.249278 0.236808 0.236803 0.250982 0.211048 0.250634 0.250637 0.250975 0.211052 0.235339 0.235342 0.233310 0.233314 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 -0.200268 -0.200228 0.220921 0.220843 0.320042 0.320094 -0.020576 -0.020534 -0.062166 -0.062051 -0.168518 -0.168533 -0.075684 -0.075667 -0.028329 -0.028355 0.014503 0.014505 0.00000 -2.83789942e-04 -6.27561788e-04 1.28321378e+00 2.51759317e+02 -2.53266610e+00 1.65347793e+02 -2.03567253e-02 2.15647990e-03 1.31198673e+02 -0.0002 0.0003 0.0004 1.3796 6.1699 7.9605 22.3438 29.0373 31.2953 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 22.3437 29.0263 31.1723 109.4363 121.0344 141.4276 150.5692 195.5990 201.8688 211.3087 223.3871 227.9256 285.4149 322.4033 379.4625 400.1819 402.4139 429.4509 436.3348 439.7283 493.8199 497.3675 553.9433 554.0468 643.3093 664.8304 697.2522 699.1107 727.0611 734.2176 750.5544 784.4861 798.3258 816.9683 863.4672 876.1606 878.9211 957.8039 958.1185 992.2323 994.5098 998.0402 998.2090 1007.9371 1042.6668 1042.7159 1052.6346 1053.7488 1127.0060 1142.3254 1180.7571 1181.1301 1203.3664 1214.5602 1215.7745 1280.5652 1287.4382 1288.4118 1373.3022 1376.4256 1405.1407 1405.1711 1425.8839 1426.5640 1453.3139 1453.3756 1467.3286 1467.3396 1474.4703 1475.8798 1535.2118 1543.9130 1578.5680 1580.0794 1610.3524 1610.5591 2989.5754 2989.6241 3073.6695 3073.6914 3089.8319 3090.1030 3125.2415 3125.2954 3140.7441 3140.8237 3152.7465 3153.1587 3169.9748 3170.2115 6.2873 3.6153 4.6198 5.6001 4.2233 3.7107 5.9064 1.4132 1.1948 2.5769 2.7790 2.8307 7.1655 9.3700 2.9815 5.5542 5.3362 3.1833 3.3213 3.2563 3.2780 3.5630 5.9985 5.9032 7.0642 5.8254 5.0757 4.4368 2.7874 1.7079 1.6084 2.5673 3.6906 3.8885 2.9916 1.3128 1.6531 1.3928 1.4073 1.5199 1.6010 1.3730 1.3506 6.5499 1.5926 1.5950 2.2603 2.2202 1.8134 1.6352 1.0768 1.0833 3.5323 2.6365 2.5245 4.5903 1.4563 1.4481 5.4912 5.6594 1.2968 1.3008 1.8302 1.8297 1.0556 1.0546 1.2438 1.2110 2.6404 2.5522 7.0295 8.8091 6.6968 6.9773 5.9764 5.9366 1.0365 1.0365 1.0955 1.0955 1.1014 1.1014 1.0866 1.0866 1.0895 1.0896 1.0939 1.0938 1.1001 1.1000 0.0018 0.0018 0.0026 0.0395 0.0365 0.0437 0.0789 0.0319 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