Gaussian 09 GINC-KIMIK2035 CBGUSER 000139005 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17570.inp" -scrdir="/scratch/" chk=000139005.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139005 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 3 3 17 18 31 32 6 7 19 20 8 21 22 9 10 11 12 13 23 14 24 15 25 16 26 17 27 17 28 18 29 18 30 1.2548 1.2548 1.4199 1.4103 1.0113 1.0114 1.5416 1.5093 1.0985 1.0985 1.4913 1.0987 1.0988 1.3859 1.386 1.3947 1.3951 1.3948 1.0863 1.3949 1.0863 1.3948 1.0869 1.3948 1.0869 1.3949 1.0871 1.395 1.0869 1.395 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 18 18 31 6 6 6 7 7 19 5 5 5 8 8 21 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 3 3 13 4 4 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 17 17 31 32 32 7 19 20 19 20 20 8 21 22 21 22 22 9 10 10 11 12 12 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 17 28 28 18 29 29 18 30 30 13 14 14 15 16 16 122.0268 118.9876 118.9856 120.0435 120.035 119.9215 113.1938 109.8221 109.8295 109.3491 109.2692 105.0562 114.0535 109.5192 109.5299 109.3593 109.2669 104.6931 119.3628 119.3446 121.2926 120.0066 119.9977 119.9957 119.3539 121.1378 119.5082 119.3577 121.1366 119.5056 120.0033 120.6906 119.3059 120.0051 120.694 119.3007 120.0093 117.9689 122.0219 119.9951 117.9752 122.0297 120.0036 119.3001 120.6963 119.9986 119.3092 120.6923 120.0066 120.0018 119.9916 120.0025 120.0037 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 2 2 31 31 32 32 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 5 5 21 21 22 22 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 23 23 7 7 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 14 13 14 15 16 15 16 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 11 12 11 12 11 12 13 23 13 23 14 24 14 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 18 29 18 29 18 30 18 30 3 14 3 14 3 13 3 13 4 16 4 16 4 15 4 15 0.0008 -179.9613 179.9781 0.016 179.9616 -0.0637 0.0693 -179.956 -179.0997 57.9867 -56.2984 58.3797 -64.534 -178.819 -56.6769 -179.5905 66.1244 -89.9678 89.9972 32.8155 -147.2196 147.298 -32.737 -89.9442 89.9999 33.0565 -146.9994 147.1112 -32.9447 179.9654 0.1041 0.0012 -179.8602 -179.9662 -0.1051 -0.0019 179.8591 179.9575 0.0885 0.0134 -179.8556 -179.9521 -0.0945 -0.008 179.8496 -0.0037 -179.9611 179.8599 -0.0974 0.0052 179.9568 -179.8582 0.0934 -0.0181 -179.9776 179.8527 -0.1067 0.0073 179.9656 -179.8523 0.106 -179.9552 0.007 0.0004 179.9626 179.9544 -0.0078 0.0048 -179.9573 179.9921 0.0174 -0.049 179.9763 -179.9867 -0.012 0.0556 -179.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 192 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= 7741 LenP2D= 25381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00643 0.00882 0.01428 0.01554 0.01556 0.01600 0.01623 0.01943 0.01967 0.02096 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02167 0.02182 0.02205 0.02221 0.02238 0.04102 0.04152 0.05340 0.05468 0.08290 0.09271 0.09726 0.12772 0.12817 0.14132 0.15936 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.21209 0.21923 0.22000 0.22000 0.22212 0.22943 0.23262 0.23955 0.24976 0.24981 0.25000 0.25000 0.25000 0.25721 0.26616 0.31544 0.33300 0.33824 0.33839 0.33850 0.34011 0.35066 0.35158 0.35159 0.35173 0.35175 0.35204 0.35244 0.35255 0.40125 0.42119 0.42420 0.42721 0.43071 0.43911 0.45732 0.45755 0.45894 0.46465 0.46467 0.46476 0.46484 0.47004 0.47817 0.52791 0.74935 0.81481 RFO step: Lambda=-1.18000360D-06. 1 2 0.00059326 0.00000035 0.00000468 0.00000468 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 D73 D74 D75 D76 D77 2.44328 2.44328 2.79614 2.64000 1.91880 1.91880 2.96427 2.86506 2.08990 2.08990 2.87125 2.09180 2.09179 2.68628 2.68632 2.68073 2.68076 2.65951 2.07139 2.65950 2.07139 2.66147 2.07461 2.66147 2.07461 2.66949 2.06568 2.66950 2.06567 2.69331 2.07336 2.69332 2.07336 2.16062 2.06129 2.06128 2.10950 2.10949 2.06420 1.95798 1.88875 1.88880 1.92886 1.92881 1.86769 1.95877 1.89105 1.89106 1.92881 1.92874 1.86225 2.10770 2.10771 2.06710 2.11645 2.11643 2.04973 2.11724 2.08193 2.08399 2.11724 2.08191 2.08401 2.12457 2.08308 2.07551 2.12457 2.08307 2.07552 2.06965 2.13007 2.08346 2.06964 2.13008 2.08346 2.10160 2.09428 2.08729 2.10159 2.09430 2.08728 2.07885 2.07883 2.12550 2.10942 2.10944 2.06431 0.00147 3.13888 -3.13880 -0.00140 -3.13787 -0.00113 0.00098 3.13773 -3.14145 1.00717 -1.00697 1.00920 -1.12536 -3.13950 -1.00895 3.13967 1.12553 -1.55074 1.55080 0.55880 -2.62284 2.62287 -0.55878 -1.55170 1.55263 0.56128 -2.61757 2.61854 -0.56031 3.10484 -0.04456 0.00239 3.13617 -3.10484 0.04456 -0.00239 -3.13617 3.10632 -0.04421 0.00062 3.13327 -3.10632 0.04418 -0.00061 -3.13330 -0.00139 3.13579 -3.13517 0.00202 0.00139 -3.13577 3.13516 -0.00200 -0.00144 3.13344 -3.13413 0.00074 0.00142 -3.13345 3.13415 -0.00073 3.13764 0.00035 0.00033 -3.13695 -3.13763 -0.00035 -0.00035 3.13693 3.13904 0.00217 0.00414 -3.13273 -3.13903 -0.00216 -0.00413 3.13274 0.00006 0.00006 0.00031 -0.00003 0.00003 0.00003 0.00028 0.00002 0.00007 0.00007 0.00005 0.00008 0.00008 0.00023 0.00022 0.00020 0.00019 0.00015 0.00003 0.00015 0.00003 0.00017 0.00005 0.00017 0.00005 0.00014 0.00006 0.00014 0.00006 0.00017 0.00007 0.00017 0.00007 0.00013 -0.00006 -0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00009 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00040 0.00049 -0.00030 0.00003 0.00003 0.00009 -0.00012 0.00003 0.00003 0.00013 0.00004 0.00003 0.00026 0.00026 0.00011 0.00011 -0.00009 0.00012 -0.00009 0.00012 -0.00006 0.00011 -0.00006 0.00011 0.00005 0.00004 0.00005 0.00004 0.00024 0.00007 0.00023 0.00007 0.00008 -0.00009 -0.00009 0.00011 0.00011 -0.00022 -0.00015 -0.00013 -0.00012 0.00004 0.00005 0.00033 -0.00030 -0.00003 -0.00004 0.00000 0.00001 0.00039 0.00014 0.00014 -0.00029 0.00011 0.00011 -0.00024 0.00024 -0.00020 -0.00004 0.00024 -0.00020 -0.00004 0.00017 -0.00013 -0.00004 0.00017 -0.00013 -0.00004 -0.00027 0.00056 -0.00029 -0.00027 0.00056 -0.00029 0.00006 0.00008 -0.00014 0.00005 0.00008 -0.00014 -0.00018 -0.00018 0.00036 0.00010 0.00010 -0.00021 0.00094 0.00086 -0.00086 -0.00094 -0.00005 -0.00005 0.00003 0.00003 -0.00034 -0.00013 -0.00055 -0.00021 0.00000 -0.00042 -0.00047 -0.00025 -0.00067 0.00016 -0.00014 -0.00008 -0.00038 0.00039 0.00009 0.00024 -0.00023 0.00000 -0.00047 0.00049 0.00002 -0.00032 -0.00040 -0.00004 -0.00011 0.00032 0.00040 0.00004 0.00011 -0.00042 -0.00050 0.00003 -0.00006 0.00042 0.00050 -0.00003 0.00006 -0.00001 0.00002 0.00007 0.00010 0.00000 -0.00002 -0.00008 -0.00010 0.00000 -0.00004 0.00008 0.00004 0.00000 0.00005 -0.00008 -0.00004 -0.00004 0.00005 -0.00006 0.00003 0.00004 -0.00005 0.00006 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00024 -0.00024 0.00045 0.00008 0.00004 0.00004 0.00112 -0.00004 0.00010 0.00010 -0.00013 0.00013 0.00013 0.00022 0.00019 0.00027 0.00025 0.00029 -0.00002 0.00029 -0.00001 0.00029 0.00004 0.00029 0.00004 0.00019 0.00009 0.00019 0.00010 0.00013 0.00011 0.00013 0.00011 0.00023 -0.00012 -0.00011 -0.00001 -0.00001 0.00002 -0.00017 -0.00027 -0.00030 0.00032 0.00035 0.00005 -0.00008 -0.00035 -0.00033 0.00036 0.00040 -0.00003 -0.00008 -0.00007 0.00013 -0.00001 0.00002 0.00000 -0.00012 -0.00005 0.00018 -0.00013 -0.00005 0.00018 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00008 -0.00003 0.00012 -0.00009 -0.00002 -0.00006 0.00000 0.00006 -0.00004 -0.00002 0.00006 0.00004 0.00005 -0.00010 -0.00006 -0.00006 0.00012 -0.00005 0.00008 -0.00010 0.00003 0.00044 0.00039 -0.00034 -0.00038 0.00012 -0.00004 0.00035 0.00001 -0.00015 0.00024 0.00025 0.00008 0.00048 0.00022 -0.00028 -0.00002 -0.00051 0.00047 -0.00003 -0.00019 0.00010 -0.00044 -0.00015 0.00000 0.00029 -0.00024 -0.00032 0.00025 0.00017 0.00023 0.00032 -0.00026 -0.00017 0.00021 0.00012 -0.00007 -0.00015 -0.00021 -0.00012 0.00007 0.00016 -0.00001 -0.00029 0.00007 -0.00021 0.00003 0.00029 -0.00006 0.00020 -0.00001 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-0.00018 -0.00021 -0.00020 -0.00015 -0.00018 -0.00022 -0.00017 -0.00020 0.00037 -0.00042 -0.00010 -0.00089 0.00085 0.00006 0.00006 -0.00013 -0.00043 -0.00062 0.00049 0.00031 -0.00056 -0.00071 0.00021 0.00006 0.00055 0.00072 -0.00022 -0.00005 -0.00021 -0.00038 -0.00004 -0.00021 0.00021 0.00038 0.00004 0.00021 -0.00002 -0.00027 0.00014 -0.00011 0.00003 0.00027 -0.00014 0.00010 -0.00001 -0.00019 0.00016 -0.00003 0.00001 0.00020 -0.00016 0.00002 -0.00013 -0.00018 0.00011 0.00006 0.00012 0.00018 -0.00011 -0.00006 0.00002 0.00006 0.00020 0.00024 -0.00002 -0.00006 -0.00021 -0.00025 2.44344 2.44344 2.79707 2.63978 1.91887 1.91887 2.96547 2.86490 2.09004 2.09004 2.87126 2.09196 2.09196 2.68676 2.68677 2.68111 2.68112 2.65972 2.07149 2.65971 2.07149 2.66169 2.07476 2.66170 2.07476 2.66973 2.06581 2.66973 2.06581 2.69368 2.07353 2.69368 2.07353 2.16096 2.06111 2.06111 2.10960 2.10959 2.06400 1.95767 1.88835 1.88837 1.92922 1.92921 1.86808 1.95840 1.89067 1.89069 1.92917 1.92915 1.86261 2.10776 2.10778 2.06695 2.11656 2.11656 2.04949 2.11735 2.08167 2.08413 2.11735 2.08166 2.08415 2.12473 2.08295 2.07547 2.12473 2.08295 2.07548 2.06948 2.13055 2.08314 2.06948 2.13055 2.08314 2.10160 2.09436 2.08721 2.10160 2.09436 2.08721 2.07871 2.07871 2.12576 2.10947 2.10948 2.06423 0.00236 3.13982 -3.13977 -0.00231 -3.13749 -0.00078 0.00068 3.13738 3.14151 1.00699 -1.00717 1.00900 -1.12551 -3.13968 -1.00917 3.13950 1.12533 -1.55037 1.55038 0.55870 -2.62374 2.62372 -0.55872 -1.55164 1.55251 0.56085 -2.61818 2.61904 -0.56000 3.10428 -0.04527 0.00260 3.13623 -3.10429 0.04528 -0.00261 -3.13622 3.10611 -0.04458 0.00057 3.13306 -3.10611 0.04456 -0.00057 -3.13308 -0.00141 3.13552 -3.13503 0.00190 0.00142 -3.13550 3.13503 -0.00190 -0.00144 3.13324 -3.13397 0.00072 0.00144 -3.13325 3.13399 -0.00070 3.13751 0.00017 0.00045 -3.13689 -3.13751 -0.00018 -0.00046 3.13688 3.13906 0.00223 0.00435 -3.13249 -3.13906 -0.00223 -0.00434 3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000065 0.003012 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145779e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 3 3 17 18 31 32 6 7 19 20 8 21 22 9 10 11 12 13 23 14 24 15 25 16 26 17 27 17 28 18 29 18 30 1.2929 1.2929 1.4797 1.397 1.0154 1.0154 1.5686 1.5161 1.1059 1.1059 1.5194 1.1069 1.1069 1.4215 1.4215 1.4186 1.4186 1.4074 1.0961 1.4073 1.0961 1.4084 1.0978 1.4084 1.0978 1.4126 1.0931 1.4126 1.0931 1.4252 1.0972 1.4252 1.0972 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 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 1 1 2 18 18 31 6 6 6 7 7 19 5 5 5 8 8 21 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 3 3 13 4 4 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 17 17 31 32 32 7 19 20 19 20 20 8 21 22 21 22 22 9 10 10 11 12 12 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 17 28 28 18 29 29 18 30 30 13 14 14 15 16 16 123.7943 118.1032 118.1024 120.8652 120.8646 118.27 112.1842 108.2176 108.22 110.5153 110.5127 107.0109 112.2294 108.3492 108.3495 110.5125 110.5088 106.6988 120.7625 120.7626 118.4363 121.2635 121.2626 117.4412 121.3087 119.2858 119.404 121.3089 119.2846 119.405 121.7287 119.3514 118.918 121.7289 119.3508 118.9183 118.5821 122.044 119.3734 118.5815 122.0446 119.3734 120.4126 119.9935 119.5928 120.412 119.9944 119.5924 119.1091 119.1082 121.7822 120.8611 120.8618 118.2765 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 1 2 2 31 31 32 32 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 5 5 21 21 22 22 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 23 23 7 7 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 13 14 15 16 15 16 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 11 12 11 12 11 12 13 23 13 23 14 24 14 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 18 29 18 29 18 30 18 30 3 14 3 14 3 13 3 13 4 16 4 16 4 15 4 0.0845 179.8443 -179.8403 -0.0805 -179.7869 -0.0645 0.0564 179.7788 180.008 57.7064 -57.695 57.8231 -64.4785 -179.8799 -57.8087 179.8898 64.4883 -88.8511 88.854 32.0171 -150.2778 150.2794 -32.0155 -88.9058 88.9594 32.1592 -149.9756 150.0314 -32.1034 177.8943 -2.5531 0.1368 179.6894 -177.8942 2.5533 -0.1367 -179.6892 177.9792 -2.5329 0.0353 179.5232 -177.9789 2.5313 -0.035 -179.5248 -0.0798 179.6676 -179.632 0.1155 0.0797 -179.6665 179.6317 -0.1145 -0.0823 179.5327 -179.5723 0.0427 0.0816 -179.5335 179.5736 -0.0416 179.7733 0.0202 0.019 -179.7342 -179.7732 -0.0201 -0.0201 179.733 179.8537 0.1243 0.2373 -179.4922 -179.8534 -0.124 -0.2367 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195266 0.000000 1.254830 1.254811 0.000000 12.749625 12.735419 12.091647 0.000000 6.403942 6.403888 5.701054 6.473995 0.000000 7.143887 7.143993 6.464678 5.691404 1.541593 0.000000 4.923739 4.923757 4.191751 7.949834 1.509304 2.547006 0.000000 8.601928 8.596506 7.930291 4.200150 2.544478 1.491255 3.884024 0.000000 4.121943 4.721645 3.714287 8.713582 2.499966 3.358913 1.385850 4.686004 0.000000 4.721680 4.121939 3.714300 8.690642 2.499861 3.359040 1.385998 4.674955 2.415971 0.000000 9.234965 9.510478 8.714376 3.705166 3.372426 2.499900 4.705561 1.394747 5.205165 5.725102 0.000000 9.494596 9.203580 8.691544 3.705050 3.373025 2.500055 4.694770 1.395059 5.725398 5.175986 2.415990 0.000000 2.727868 3.569961 2.437841 10.076849 3.781662 4.585311 2.400265 5.988370 1.394829 2.789673 6.556699 6.969805 0.000000 3.570043 2.727772 2.437863 10.057139 3.781742 4.585546 2.400525 5.979860 2.789875 1.394928 6.976771 6.526127 2.416070 0.000000 10.617326 10.853718 10.081809 2.429478 4.601632 3.781655 6.012794 2.415902 6.561171 6.973812 1.394849 2.789680 7.926905 8.271830 0.000000 10.843849 10.585752 10.062009 2.429486 4.602018 3.781750 6.004291 2.416121 6.981031 6.530467 2.789832 1.394766 8.271812 7.895368 2.416090 0.000000 2.306014 2.305974 1.419914 10.684373 4.281141 5.089092 2.771837 6.539298 2.416116 2.416111 7.333683 7.313380 1.394932 1.395024 8.690523 8.673328 0.000000 11.352625 11.340631 10.690968 1.410292 5.106688 4.281112 6.565766 2.789858 7.339663 7.319174 2.416105 2.415964 8.692160 8.674990 1.394979 1.394970 9.287021 0.000000 6.700981 6.980466 6.153300 6.353091 1.098467 2.175223 2.140850 2.794045 2.635453 3.339830 3.178084 3.789140 4.001655 4.497049 4.352524 4.816788 4.759571 5.049294 0.000000 6.979299 6.699171 6.151813 6.331843 1.098515 2.175354 2.139867 2.781525 3.339377 2.633465 3.769476 3.168920 4.496034 3.999879 4.794483 4.338139 4.758132 5.029176 1.743638 0.000000 6.848336 7.124430 6.326417 6.144001 2.171492 1.098666 2.781975 2.125354 3.150140 3.764016 2.636714 3.339489 4.319889 4.786156 4.002602 4.496770 5.015409 4.759875 2.534503 3.079731 0.000000 7.100752 6.829416 6.305122 6.142382 2.171702 1.098763 2.769372 2.124254 3.744812 3.140482 3.338840 2.634646 4.763968 4.305285 4.495727 4.000613 4.995258 4.758292 3.079740 2.545474 1.739749 0.000000 4.773695 5.678246 4.584583 8.394069 2.715165 3.427647 2.158134 4.568419 1.086296 3.403685 4.793345 5.767825 2.149000 3.876141 6.121877 6.911490 3.397170 7.062200 2.456295 3.679380 3.018642 4.065329 0.000000 5.678324 4.773767 4.584650 8.351480 2.714911 3.427784 2.158255 4.548104 3.403654 1.086296 5.753771 4.752919 3.875939 2.149062 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554.7278 0.0795 -3.2712 25.3322 0.1914 47.8904 -32.5562 -0.0578 2.5107 0.1414 -10215.4825 -633.5710 -210.6305 -11.6261 26.7051 -2.3244 -0.1451 4.7214 0.0528 -1711.5077 -1849.5114 -162.0637 0.6850 -5.1132 0.6589 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 0 228.16199999999986 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280992 0.000000 1.292928 1.292927 0.000000 12.912295 12.912143 12.257220 0.000000 6.526693 6.526676 5.817229 6.519903 0.000000 7.227455 7.227465 6.542562 5.791918 1.568622 0.000000 5.041381 5.041364 4.301636 8.010139 1.516125 2.560308 0.000000 8.710398 8.710352 8.036761 4.273016 2.563685 1.519401 3.908232 0.000000 4.183977 4.803843 3.777040 8.809449 2.554220 3.401575 1.421520 4.743383 0.000000 4.803846 4.183942 3.777028 8.809242 2.554238 3.401618 1.421540 4.743318 2.442535 0.000000 9.361120 9.651949 8.844028 3.738514 3.410071 2.560888 4.750082 1.418582 5.282008 5.815586 0.000000 9.651950 9.360975 8.843979 3.738516 3.410551 2.560888 4.750323 1.418595 5.815835 5.282059 2.424781 0.000000 2.777490 3.653055 2.493703 10.186729 3.853441 4.629554 2.465879 6.052767 1.407352 2.830163 6.639136 7.075606 0.000000 3.653059 2.777458 2.493696 10.186546 3.853456 4.629587 2.465896 6.052716 2.830176 1.407349 7.075473 6.639097 2.468428 0.000000 10.752512 11.008877 10.223109 2.454727 4.640983 3.862749 6.061521 2.469277 6.640859 7.076396 1.408387 2.813655 8.015182 8.383366 0.000000 11.008925 10.752335 10.223065 2.454738 4.641340 3.862752 6.061712 2.469290 7.076674 6.640824 2.813666 1.408387 8.383541 8.015085 2.446873 0.000000 2.379788 2.379777 1.479651 10.790891 4.337606 5.113575 2.821993 6.590794 2.424547 2.424540 7.408486 7.408500 1.412632 1.412636 8.775709 8.775721 0.000000 11.532422 11.532294 10.872489 1.397026 5.170512 4.394924 6.644758 2.875994 7.454112 7.453930 2.459091 2.459086 8.820138 8.819981 1.425237 1.425241 9.410055 0.000000 6.850635 7.140499 6.301758 6.340271 1.105927 2.183649 2.167245 2.775620 2.709322 3.418132 3.163812 3.784992 4.096335 4.601002 4.331907 4.808451 4.847274 5.054365 0.000000 7.140482 6.850559 6.301713 6.340090 1.105929 2.183683 2.167213 2.775547 3.418093 2.709284 3.784251 3.164461 4.600957 4.096296 4.807796 4.332311 4.847231 5.054196 1.778140 0.000000 6.883439 7.171731 6.361357 6.276963 2.186117 1.106932 2.774279 2.170846 3.154709 3.780365 2.721162 3.422018 4.318760 4.799652 4.109175 4.607609 5.000319 4.903483 2.525224 3.087940 0.000000 7.171542 6.883327 6.361206 6.276875 2.186119 1.106930 2.774193 2.170797 3.780183 3.154692 3.422153 2.720848 4.799459 4.318695 4.607674 4.108932 5.000178 4.903397 3.087915 2.525334 1.776161 0.000000 4.841103 5.774166 4.658028 8.471344 2.755536 3.472857 2.178676 4.618397 1.096130 3.436262 4.860097 5.843968 2.167234 3.926291 6.185541 6.992016 3.419236 7.158821 2.504331 3.740699 3.033864 4.112968 0.000000 5.774177 4.841082 4.658028 8.470930 2.755537 3.472906 2.178681 4.618248 3.436250 1.096130 5.843577 4.860072 3.926278 2.167242 6.991551 6.185368 3.419239 7.158454 3.740702 2.504271 4.113152 3.033934 4.342355 0.000000 8.891567 9.431568 8.513771 4.616221 3.486748 2.766877 4.632648 2.178156 4.865959 5.854320 1.097838 3.424107 6.190019 7.001726 2.164286 3.911428 7.123616 3.446148 3.046161 4.122206 2.521890 3.750341 4.262577 6.083259 0.000000 9.431470 8.891357 8.513657 4.616232 3.487562 2.766860 4.633065 2.178160 5.854626 4.866172 3.424100 1.097836 7.001846 6.190032 3.911415 2.164288 7.123619 3.446147 4.123294 3.047474 3.750049 2.521357 6.083691 4.262813 4.338222 0.000000 2.431360 3.974039 2.690208 10.894679 4.745108 5.453105 3.466318 6.831976 2.192710 3.922920 7.259524 7.950184 1.093110 3.447959 8.628736 9.222555 2.169156 9.545806 4.821574 5.563298 4.984148 5.703937 2.525644 5.019013 6.673875 7.958299 0.000000 3.974029 2.431318 2.690194 10.894382 4.745129 5.453159 3.466337 6.831898 3.922930 2.192712 7.950036 7.259403 3.447957 1.093107 9.222328 8.628527 2.169158 9.545555 5.563340 4.821537 5.704164 4.984131 5.019023 2.525667 7.958204 6.673794 4.332121 0.000000 11.336416 11.766358 10.905392 2.694855 5.445903 4.735495 6.819237 3.457951 7.233059 7.934348 2.175383 3.910783 8.599864 9.203647 1.097175 3.444123 9.477722 2.186216 4.975794 5.701070 4.808720 5.555147 6.638675 7.936097 2.487757 5.008544 9.110948 10.093308 0.000000 11.766378 11.336191 10.905323 2.694864 5.446445 4.735504 6.819542 3.457970 7.934706 7.233099 3.910792 2.175391 9.203858 8.599788 3.444119 1.097173 9.477745 2.186215 5.701977 4.976509 5.555015 4.808402 7.936657 6.638597 5.008555 2.487777 10.093561 9.110733 4.355837 0.000000 13.529762 13.381855 12.804059 1.015385 7.081987 6.372716 8.566588 4.872518 9.471919 9.244215 4.561280 4.071672 10.833680 10.633047 3.377345 2.672308 11.340488 2.106690 6.998386 6.773132 6.959268 6.733059 9.217425 8.796808 5.510614 4.775435 11.597971 11.267397 3.707177 2.479978 0.000000 13.382049 13.529639 12.804083 1.015387 7.081833 6.372702 8.566499 4.872501 9.244369 9.471649 4.071653 4.561273 10.633217 10.833473 2.672285 3.377352 11.340483 2.106686 6.773082 6.997982 6.733193 6.959228 8.797160 9.216934 4.775401 5.510616 11.267703 11.597658 2.479953 3.707186 1.743170 0.000000 1.9206686 0.1180645 0.1129800 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= 197 197 197 197 197 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 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= 7684 LenP2D= 25142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.51D-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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.287138698854 -800.374647932067 -0.087509233213 -793.729056140686 6.645591791381 -800.427592057171 -6.698535916485 -799.236799056385 1.190793000786 -800.684695603772 -1.447896547387 -800.712025402163 -0.027329798390 -800.719983281408 -0.007957879245 -800.720416738019 -0.000433456611 -800.720448088428 -0.000031350409 -800.720455306749 -0.000007218322 -800.720460568850 -0.000005262101 -800.720370062386 0.000090506463 -800.720368717099 0.000001345288 -800.720371449307 -0.000002732208 -800.720371454893 -0.000000005586 -800.720371531206 -0.000000076313 -800.720371618905 -0.000000087698 -800.720371620827 -0.000000001922 -800.720371621009 -0.000000000182 -800.720371621040 -0.000000000031 -800.720371621 21 7.979783854654e+02 -4.170982855857e+03 1.420010312440e+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. 3.28597791e+00 9.02251973e-03 4.38043257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019627431 0.048624180 -0.003475958 -0.019097382 -0.048895077 -0.002965428 -0.000925904 0.000017185 0.000104382 -0.011205459 0.000176115 -0.001730089 -0.001869309 -0.000095760 0.007849826 -0.008916487 -0.000081808 -0.009751604 0.040182951 0.000310042 0.007990020 -0.016647070 0.000095583 -0.002198179 -0.013273331 0.010194386 -0.003342969 -0.013170783 -0.010304102 -0.003249855 0.006816185 0.005672322 0.001994011 0.006538873 -0.005599023 0.001943653 0.000250408 0.022098680 -0.000658715 0.000704837 -0.021895344 -0.000399985 -0.004824035 0.017815156 -0.000134943 -0.005147354 -0.017696025 -0.000291261 0.023249154 0.000097876 0.003845381 0.037932883 -0.000263880 0.005688225 0.003326905 0.005726578 0.000578993 0.003429705 -0.005693937 0.000529198 -0.003850473 0.005951921 -0.001031836 -0.003965436 -0.005879691 -0.000979382 0.003746615 0.004213384 0.001115380 0.003801103 -0.004159863 0.001160219 -0.004237975 0.005066037 -0.001177415 -0.004339069 -0.005008584 -0.001228514 -0.007960729 0.000581454 -0.001122636 -0.008010318 -0.000798101 -0.001120100 0.005060975 0.004848579 0.000546898 0.004998613 -0.004979273 0.000504761 0.003523846 -0.001626501 0.000503721 0.003505493 0.001487492 0.000504202 0.048895077 0.011583894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.736567692121 -800.737197779457 -0.000630087337 -800.737103272450 0.000094507007 -800.737224657860 -0.000121385410 -800.737227913634 -0.000003255774 -800.737144490158 0.000083423476 -800.737130266543 0.000014223615 -800.737144758921 -0.000014492378 -800.737145396426 -0.000000637505 -800.737145477546 -0.000000081121 -800.737145481246 -0.000000003700 -800.737145481441 -0.000000000194 -800.737145481417 0.000000000024 -800.737145481447 -0.000000000030 -800.737145481 14 7.968067160311e+02 -4.134451006963e+03 1.402521547562e+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. (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 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 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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13276 0.85883 0.99066 0.93094 1.26198 0.97650 1.04793 0.39827 0.24206 0.37470 1.13276 0.85883 0.99066 0.93094 1.26126 0.97710 1.04806 0.39788 0.24238 0.37476 1.15967 0.83046 0.89522 0.64547 1.00562 0.94038 0.96105 0.18078 0.04410 0.31078 1.15902 0.83143 0.80956 0.75556 0.95444 0.97947 1.22314 0.20364 0.21433 0.56437 1.17428 0.81411 0.72280 0.70580 0.85346 0.94079 0.87673 0.07248 0.29296 0.13381 1.17429 0.81412 0.72245 0.70643 0.86658 0.93626 0.86061 0.09343 0.28616 0.12963 1.17447 0.81391 0.76301 0.40842 0.91424 0.91567 0.72817 -0.15240 -0.28634 0.18572 1.17435 0.81404 0.74977 0.38942 0.88813 0.90646 0.79996 -0.16108 -0.29347 0.20035 1.17438 0.81403 0.75119 0.56596 0.91452 0.93364 0.76637 0.07792 0.13631 0.24348 1.17438 0.81403 0.75119 0.56596 0.91447 0.93367 0.76639 0.07758 0.13660 0.24353 1.17440 0.81404 0.75185 0.54989 0.91563 0.92806 0.76437 0.09267 0.15328 0.25279 1.17440 0.81404 0.75185 0.54990 0.91565 0.92804 0.76436 0.09303 0.15300 0.25278 1.17439 0.81403 0.75542 0.56094 0.92927 0.93995 0.74336 0.10671 0.12081 0.21302 1.17439 0.81403 0.75542 0.56094 0.92939 0.93985 0.74334 0.10691 0.12065 0.21299 1.17432 0.81416 0.74388 0.53641 0.91446 0.90454 0.81377 0.14463 0.09662 0.26978 1.17432 0.81416 0.74388 0.53639 0.91440 0.90460 0.81378 0.14439 0.09684 0.26979 1.17439 0.81402 0.76745 0.36841 0.77078 0.95781 0.84659 -0.06728 -0.21716 0.21865 1.17445 0.81413 0.76873 0.31782 0.82477 0.94986 0.77920 -0.06426 -0.22286 0.17638 0.51244 0.25766 0.51244 0.25766 0.51356 0.26340 0.51356 0.26340 0.51450 0.24047 0.51450 0.24047 0.51679 0.25806 0.51679 0.25806 0.50708 0.20953 0.50708 0.20952 0.51541 0.27035 0.51541 0.27035 0.49575 0.19990 0.49575 0.19990 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.214633 -0.214633 0.026477 -0.694955 -0.587222 -0.589978 0.535129 0.532063 -0.377814 -0.377801 -0.396981 -0.397062 -0.357903 -0.357906 -0.412557 -0.412539 0.366339 0.481791 0.229900 0.229905 0.223037 0.223033 0.245024 0.245025 0.225142 0.225148 0.283393 0.283397 0.214238 0.214241 0.304351 0.304352 0.00000 3.44302738e+00 -2.81061397e-03 4.71253735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7513 -0.0071 1.1978 8.8329 -119.7435 -94.5065 -110.9085 0.0447 0.6041 -0.0063 -11.3573 13.8797 -2.5224 0.0447 0.6041 -0.0063 598.8830 -0.8444 -3.2134 25.5039 -0.8142 54.2872 -31.0168 -0.2837 2.6287 -0.0709 -10257.3136 -655.1137 -224.1330 6.2558 66.6551 4.5942 0.1328 5.0983 0.1579 -1760.5159 -1910.3002 -167.3908 0.0759 -5.0812 1.6055 0 -800.7371455 5.182E-9 9.477E-5 -8.4438859,10.3191979,-1.875312,0.0332467,0.4491003,-0.0046523 C01 [X(C14H14N2O2)] 3.4430274 -0.0028106 0.4712537 @ 0.000056865 0.000086085 -0.000083179 0.000055048 -0.000086796 -0.000083738 -0.000425987 0.000001046 0.000170016 -0.000070120 0.000001521 0.000015628 -0.000233430 -0.000001786 0.000257433 0.000229349 -0.000006072 -0.000269633 0.000273031 -0.000006845 0.000067807 -0.000232208 -0.000006839 -0.000004742 -0.000022740 0.000148850 -0.000018387 -0.000014675 -0.000140459 -0.000018148 0.000001543 0.000083916 0.000006639 -0.000006153 -0.000075729 0.000007370 -0.000022374 0.000100156 -0.000040407 -0.000021817 -0.000094064 -0.000038998 0.000051129 0.000109372 0.000022304 0.000051493 -0.000104343 0.000022779 0.000168889 -0.000001956 -0.000024265 0.000192411 -0.000001704 0.000027151 0.000046943 0.000064933 0.000001889 0.000051050 -0.000064191 -0.000001911 -0.000061115 0.000070594 -0.000006159 -0.000063694 -0.000069344 -0.000007282 0.000025082 0.000015879 0.000006528 0.000024350 -0.000016536 0.000006274 -0.000028838 0.000039218 -0.000006744 -0.000028290 -0.000039716 -0.000007353 -0.000055602 0.000033485 -0.000004925 -0.000055284 -0.000035142 -0.000005304 0.000036918 0.000054888 0.000002441 0.000036353 -0.000056891 0.000002014 0.000021453 -0.000023762 0.000002094 0.000020418 0.000022233 0.000002807 228.16199999999986 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000139005 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14067.inp" -scrdir="/scratch/" chk=000139005-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 000139005 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000425 0.000095 0.004374 0.001166 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.397236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.3855787355 208 488 208 64 64 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 0 228.16199999999986 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280992 0.000000 1.292928 1.292927 0.000000 12.912295 12.912143 12.257219 0.000000 6.526694 6.526677 5.817229 6.519903 0.000000 7.227455 7.227465 6.542562 5.791918 1.568622 0.000000 5.041381 5.041364 4.301636 8.010138 1.516125 2.560307 0.000000 8.710398 8.710352 8.036761 4.273016 2.563684 1.519401 3.908232 0.000000 4.183978 4.803843 3.777040 8.809449 2.554220 3.401574 1.421520 4.743383 0.000000 4.803846 4.183942 3.777028 8.809242 2.554239 3.401618 1.421539 4.743318 2.442535 0.000000 9.361121 9.651949 8.844028 3.738514 3.410070 2.560888 4.750082 1.418582 5.282008 5.815586 0.000000 9.651950 9.360976 8.843979 3.738516 3.410551 2.560889 4.750323 1.418596 5.815835 5.282060 2.424781 0.000000 2.777491 3.653055 2.493703 10.186728 3.853442 4.629554 2.465879 6.052767 1.407352 2.830162 6.639135 7.075606 0.000000 3.653060 2.777458 2.493696 10.186546 3.853457 4.629587 2.465896 6.052715 2.830176 1.407349 7.075473 6.639097 2.468428 0.000000 10.752512 11.008878 10.223110 2.454726 4.640983 3.862750 6.061521 2.469277 6.640860 7.076396 1.408388 2.813655 8.015182 8.383367 0.000000 11.008926 10.752335 10.223065 2.454738 4.641339 3.862753 6.061711 2.469290 7.076674 6.640824 2.813666 1.408386 8.383541 8.015085 2.446873 0.000000 2.379788 2.379777 1.479651 10.790891 4.337607 5.113575 2.821993 6.590794 2.424547 2.424540 7.408486 7.408500 1.412632 1.412637 8.775710 8.775721 0.000000 11.532423 11.532295 10.872489 1.397026 5.170512 4.394925 6.644759 2.875994 7.454113 7.453931 2.459091 2.459086 8.820138 8.819981 1.425238 1.425241 9.410055 0.000000 6.850636 7.140500 6.301758 6.340270 1.105927 2.183649 2.167245 2.775620 2.709322 3.418132 3.163812 3.784992 4.096335 4.601002 4.331907 4.808451 4.847274 5.054366 0.000000 7.140482 6.850559 6.301712 6.340090 1.105928 2.183684 2.167213 2.775548 3.418093 2.709284 3.784251 3.164461 4.600956 4.096295 4.807797 4.332312 4.847230 5.054197 1.778140 0.000000 6.883439 7.171731 6.361356 6.276963 2.186117 1.106931 2.774278 2.170846 3.154709 3.780364 2.721162 3.422018 4.318759 4.799652 4.109176 4.607609 5.000319 4.903484 2.525224 3.087939 0.000000 7.171542 6.883327 6.361206 6.276876 2.186120 1.106930 2.774193 2.170798 3.780183 3.154692 3.422154 2.720849 4.799458 4.318695 4.607675 4.108932 5.000178 4.903397 3.087916 2.525334 1.776160 0.000000 4.841104 5.774166 4.658028 8.471343 2.755536 3.472857 2.178676 4.618396 1.096130 3.436261 4.860097 5.843968 2.167234 3.926291 6.185540 6.992015 3.419237 7.158821 2.504331 3.740698 3.033864 4.112968 0.000000 5.774177 4.841082 4.658027 8.470930 2.755537 3.472906 2.178680 4.618248 3.436250 1.096130 5.843577 4.860072 3.926278 2.167242 6.991552 6.185368 3.419239 7.158454 3.740702 2.504270 4.113151 3.033934 4.342355 0.000000 8.891567 9.431568 8.513771 4.616220 3.486748 2.766877 4.632648 2.178155 4.865959 5.854320 1.097838 3.424108 6.190019 7.001725 2.164287 3.911428 7.123615 3.446149 3.046161 4.122206 2.521890 3.750341 4.262577 6.083259 0.000000 9.431470 8.891357 8.513657 4.616233 3.487562 2.766860 4.633065 2.178160 5.854625 4.866172 3.424100 1.097836 7.001846 6.190032 3.911416 2.164288 7.123619 3.446147 4.123294 3.047475 3.750049 2.521357 6.083690 4.262812 4.338222 0.000000 2.431360 3.974038 2.690208 10.894679 4.745109 5.453105 3.466318 6.831976 2.192710 3.922919 7.259524 7.950184 1.093110 3.447959 8.628736 9.222555 2.169155 9.545807 4.821574 5.563298 4.984148 5.703937 2.525645 5.019013 6.673875 7.958298 0.000000 3.974029 2.431318 2.690194 10.894381 4.745129 5.453158 3.466337 6.831898 3.922930 2.192712 7.950036 7.259403 3.447957 1.093107 9.222328 8.628527 2.169158 9.545555 5.563340 4.821536 5.704163 4.984130 5.019023 2.525666 7.958204 6.673793 4.332121 0.000000 11.336417 11.766358 10.905392 2.694855 5.445902 4.735495 6.819237 3.457951 7.233059 7.934348 2.175383 3.910783 8.599863 9.203647 1.097175 3.444124 9.477722 2.186217 4.975793 5.701071 4.808720 5.555148 6.638675 7.936097 2.487757 5.008545 9.110948 10.093308 0.000000 11.766378 11.336191 10.905323 2.694864 5.446445 4.735504 6.819542 3.457970 7.934706 7.233100 3.910792 2.175391 9.203858 8.599787 3.444119 1.097173 9.477745 2.186214 5.701977 4.976510 5.555015 4.808403 7.936656 6.638597 5.008555 2.487777 10.093561 9.110733 4.355837 0.000000 13.529762 13.381855 12.804059 1.015385 7.081986 6.372716 8.566588 4.872518 9.471918 9.244214 4.561280 4.071671 10.833680 10.633046 3.377345 2.672307 11.340488 2.106690 6.998386 6.773132 6.959268 6.733059 9.217424 8.796808 5.510614 4.775435 11.597971 11.267396 3.707177 2.479978 0.000000 13.382049 13.529638 12.804082 1.015386 7.081832 6.372701 8.566499 4.872501 9.244368 9.471648 4.071652 4.561272 10.633216 10.833473 2.672284 3.377352 11.340482 2.106686 6.773081 6.997982 6.733192 6.959228 8.797159 9.216933 4.775401 5.510616 11.267702 11.597658 2.479952 3.707186 1.743171 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:6,5,11,12,9,10,15,16,13,14,8,7,18,17,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;;;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s3s13s14;s4s15s16;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9206685 0.1180645 0.1129800 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= 7684 LenP2D= 25142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.51D-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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.305697001216 -800.395596817865 -0.089899816649 -793.773020929746 6.622575888119 -800.401121577595 -6.628100647849 -799.261795925319 1.139325652276 -800.703713051565 -1.441917126246 -800.727709947626 -0.023996896061 -800.736396628664 -0.008686681038 -800.737163478861 -0.000766850196 -800.737213077458 -0.000049598597 -800.737224874950 -0.000011797492 -800.737137703831 0.000087171120 -800.737126587938 0.000011115892 -800.737138309448 -0.000011721510 -800.737136627637 0.000001681811 -800.737140243709 -0.000003616072 -800.737140499961 -0.000000256252 -800.737140504412 -0.000000004451 -800.737140504872 -0.000000000460 -800.737140504976 -0.000000000104 -800.737140504983 -0.000000000007 -800.737140505 21 7.968067347118e+02 -4.134451005587e+03 1.402521551635e+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=240811838. 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= 9.31D-15 1.01D-09 XBig12= 1.33D+03 2.57D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 6.53D+02 8.90D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.09D+00 2.46D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.22D-03 5.10D-03. 73 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.32D-07 7.76D-05. 14 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 3.83D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.05D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.27D-15 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.347 0.000 170.854 -19.473 0.002 81.223 604.689 0.002 431.369 -55.548 0.022 127.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1860.200S 2017-07-12T09:16:00.000+02:00 -18.79364 -18.79363 -14.20461 -14.01129 -9.97109 -9.95339 -9.94164 -9.93542 -9.93540 -9.92931 -9.92929 -9.91328 -9.90885 -9.90499 -9.90454 -9.90443 -9.90197 -9.90195 -1.10234 -0.94670 -0.84312 -0.81502 -0.76944 -0.75091 -0.70781 -0.70337 -0.67478 -0.66545 -0.62312 -0.57644 -0.57449 -0.55871 -0.53376 -0.52600 -0.49130 -0.47755 -0.47737 -0.46212 -0.45360 -0.44183 -0.42582 -0.42013 -0.41146 -0.40507 -0.39960 -0.38648 -0.37522 -0.36737 -0.36559 -0.35062 -0.33851 -0.33067 -0.32893 -0.31118 -0.30462 -0.29442 -0.26791 -0.26353 -0.25158 -0.25092 -0.24529 -0.23199 -0.22488 -0.17276 -0.13220 -0.06221 -0.04473 -0.03706 -0.01705 0.05207 0.05824 0.07380 0.08212 0.08946 0.09970 0.10102 0.10374 0.10682 0.11998 0.13825 0.14019 0.14327 0.14779 0.15391 0.15561 0.15872 0.15884 0.16485 0.17358 0.17901 0.19871 0.20783 0.21349 0.22267 0.23477 0.23985 0.25328 0.26941 0.27679 0.28330 0.28861 0.29976 0.30412 0.30792 0.31653 0.32100 0.32202 0.32548 0.33279 0.33865 0.33876 0.34824 0.35297 0.36730 0.37183 0.37739 0.37910 0.38511 0.39526 0.40057 0.40585 0.40972 0.42149 0.42444 0.42743 0.43376 0.43951 0.44218 0.44583 0.46737 0.47287 0.48065 0.49940 0.50206 0.53958 0.54166 0.55030 0.55087 0.56899 0.58458 0.58848 0.60391 0.62893 0.63492 0.64415 0.66833 0.67713 0.68141 0.69088 0.70254 0.71539 0.72483 0.74061 0.75840 0.76559 0.79917 0.79998 0.83299 0.85631 0.89147 0.89783 0.91016 0.91472 0.92850 0.95136 0.95182 0.97074 0.99549 1.02327 1.03084 1.03216 1.04376 1.09053 1.11532 1.11884 1.16682 1.17699 1.18854 1.20074 1.26293 1.28291 1.33755 1.36693 1.37473 1.39719 1.41490 1.44218 1.49380 1.54801 1.74290 22.25774 22.33820 22.51258 22.53754 22.55248 22.57832 22.59849 22.63028 22.66780 22.68499 22.69189 22.70715 22.75579 22.78385 31.34923 31.48909 41.45479 41.55807 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.214632 -0.214632 0.026477 -0.694956 -0.587223 -0.589980 0.535143 0.532078 -0.377816 -0.377804 -0.396985 -0.397064 -0.357904 -0.357907 -0.412560 -0.412539 0.366336 0.481794 0.229898 0.229903 0.223035 0.223031 0.245023 0.245024 0.225141 0.225147 0.283393 0.283397 0.214237 0.214240 0.304352 0.304352 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 N N C C C C C C C C C C C C C C -0.214632 -0.214632 0.026477 -0.086252 -0.127421 -0.143913 0.535143 0.532078 -0.132793 -0.132780 -0.171844 -0.171917 -0.074511 -0.074510 -0.198323 -0.198300 0.366336 0.481794 0.00000 -3.44562541e+00 -1.77494198e-04 4.51940281e-01 3.48347140e+02 3.84534460e-04 1.70854447e+02 -1.94726567e+01 1.81741126e-03 8.12233241e+01 -7.6618 -0.0010 -0.0007 0.0003 1.3241 4.7994 15.9675 21.9590 32.9887 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 15.8440 21.9370 32.9886 38.8594 67.8624 74.1060 141.8765 174.5498 208.9167 289.0348 292.4184 341.7850 351.8114 362.0318 367.2996 386.5355 397.8379 408.6845 409.7558 473.7498 507.5383 518.4977 531.1669 626.6817 627.7654 639.3824 671.1982 717.8060 735.5338 750.4366 785.1146 786.9303 814.7905 816.8267 826.3417 840.6434 850.8666 873.0265 934.6812 952.0329 980.9913 982.7115 992.7457 994.3084 1000.6899 1005.7299 1021.0270 1094.1465 1096.4793 1125.9678 1147.8747 1179.6745 1187.8951 1216.6198 1222.0053 1223.4157 1263.9595 1265.8656 1302.1501 1313.1403 1314.9243 1320.9990 1361.9357 1386.6186 1403.3865 1419.0286 1434.9233 1473.0264 1480.2835 1487.4487 1520.6462 1582.3167 1594.4291 1606.5954 1633.1885 1645.1546 2984.8535 2999.0578 3034.7380 3064.6635 3106.6189 3108.4408 3129.7525 3135.1877 3136.6287 3138.0040 3181.3820 3183.7547 3568.6599 3708.8615 4.0523 5.2816 6.5547 3.2542 7.2794 6.2308 7.1724 4.7139 4.6810 2.4399 5.7348 1.2299 2.8737 5.9148 1.0520 6.4081 2.5566 2.8875 2.6940 4.1977 6.9252 3.7244 2.6185 5.6437 6.8897 6.6119 4.7089 3.6683 4.0394 6.1066 1.1922 4.3399 2.5824 1.2600 4.3033 2.2228 1.2438 2.2668 1.4385 1.3592 1.9295 1.6560 2.2211 1.3726 2.8306 3.0295 1.4173 3.3580 1.2995 1.2161 1.1068 1.3322 1.1003 2.7131 2.5355 4.4829 1.2277 1.4566 1.2794 1.7689 2.0608 1.2564 7.6594 5.3927 8.6670 3.3092 3.2620 1.1779 2.2026 1.1008 3.1118 6.6501 7.6642 6.3279 2.1830 1.7892 1.0591 1.0596 1.1015 1.1049 1.0868 1.0867 1.0961 1.0904 1.0970 1.0907 1.0941 1.0952 1.0449 1.1040 0.0006 0.0015 0.0042 0.0029 0.0198 0.0202 0.0851 0.0846 0.1204 0.1201 0.2889 0.0847 0.2096 0.4568 0.0836 0.5641 0.2384 0.2841 0.2665 0.5551 1.0510 0.5899 0.4353 1.3059 1.5997 1.5926 1.2499 1.1136 1.2876 2.0262 0.4330 1.5834 1.0101 0.4953 1.7313 0.9255 0.5305 1.0179 0.7404 0.7259 1.0940 0.9423 1.2897 0.7995 1.6700 1.8055 0.8705 2.3686 0.9205 0.9084 0.8592 1.0923 0.9148 2.3660 2.2308 3.9533 1.1556 1.3752 1.2781 1.7971 2.0994 1.2917 8.3706 6.1090 10.0571 3.9260 3.9573 1.5058 2.8436 1.4350 4.2395 9.8100 11.4796 9.6233 3.4307 2.8531 5.5596 5.6152 5.9771 6.1140 6.1798 6.1865 6.3258 6.3146 6.3591 6.3277 6.5245 6.5407 7.8402 8.9477 0.0004 0.3778 0.1992 0.7311 0.0119 3.0912 1.8655 1.8075 1.9368 1.1728 6.1946 296.3160 1.2659 17.0948 0.0039 7.6860 0.7497 0.0041 0.0355 0.5890 0.8034 22.2530 26.9522 5.7629 0.3070 0.2225 28.7408 10.1990 1.9696 4.6967 0.3766 13.7492 22.6707 0.0068 12.5958 76.1068 0.0032 25.0861 2.3010 0.0487 19.3645 0.6464 14.6928 0.0638 0.0875 7.5352 0.0307 18.9291 16.0707 0.2620 24.2363 112.6712 44.0788 27.0786 113.8001 335.3936 0.8218 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