Gaussian 09 GINC-KIMIK2032 CBGUSER 000050413 EM64L-G09RevD.01 16-May-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 227.58289999999988 0 1 AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32695.inp" -scrdir="/scratch/" chk=000050413.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 000050413 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 13 14 15 14 5 6 21 14 26 7 8 17 9 10 18 19 20 11 22 12 23 13 24 13 25 16 27 28 29 30 31 1.7209 1.3667 1.4321 1.2273 1.384 1.4565 1.02 1.378 1.015 1.5157 1.5305 1.0996 1.3828 1.383 1.0965 1.0951 1.0968 1.3948 1.0857 1.3949 1.086 1.3949 1.087 1.3949 1.087 1.5138 1.0956 1.0956 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 14 4 4 4 7 7 8 6 6 9 6 6 6 18 18 19 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 2 2 3 2 2 2 16 16 27 15 15 15 29 29 30 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 21 21 14 26 26 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 3 5 5 16 27 28 27 28 28 29 30 31 30 31 31 115.8403 110.294 106.506 109.7067 119.3941 118.9228 121.6743 111.4727 109.7452 108.0723 111.7421 107.5327 108.1249 119.1357 119.1276 121.7367 110.5789 112.5416 111.6251 106.6264 106.9515 108.2329 119.1341 122.5696 118.2855 119.1296 121.4065 119.4637 120.0046 119.213 120.7818 120.0008 119.195 120.8042 120.0053 120.0005 119.9942 124.5109 109.6549 125.8341 109.0068 109.4392 109.4504 109.7498 109.7528 109.4272 110.959 110.6086 110.6052 108.8428 108.8401 106.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 6 6 21 21 5 5 5 21 21 21 4 4 26 26 4 4 8 8 17 17 4 4 4 7 7 7 17 17 17 6 6 10 10 6 6 9 9 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 2 2 2 27 27 27 28 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 8 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 13 13 13 13 16 16 16 16 16 16 16 16 16 3 5 16 27 28 14 26 14 26 7 8 17 7 8 17 2 3 2 3 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 29 30 31 29 30 31 29 30 31 -0.0075 -179.9675 -179.9987 -59.9608 59.953 121.2357 -59.8179 -119.7809 59.1655 177.3038 -58.3551 59.3424 60.2891 -175.3698 -57.6723 179.9737 0.0143 1.0573 -178.9021 33.1568 -146.784 -90.0533 90.0059 151.4424 -28.4984 -176.123 64.7497 -57.1853 -51.9386 -171.0659 66.9991 66.2123 -52.915 -174.85 -179.9357 1.2807 0.0034 -178.7802 179.9452 -0.1963 0.006 179.8645 -0.0207 -179.7423 178.8152 -0.9064 0.0018 179.9634 -179.8595 0.102 179.9879 0.0285 -0.295 179.7457 -179.9784 -0.019 0.0607 -179.9799 179.9915 -59.1083 59.0971 60.1455 -178.9543 -60.7489 -60.1471 60.7531 178.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7207 LenP2D= 23373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.92D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00437 0.00483 0.00585 0.01049 0.01351 0.01496 0.01667 0.01717 0.01975 0.02131 0.02157 0.02157 0.02157 0.02165 0.02193 0.02231 0.02261 0.02327 0.05100 0.05412 0.05474 0.05600 0.05615 0.05672 0.05700 0.05820 0.06482 0.07059 0.11075 0.13549 0.13608 0.14806 0.15848 0.15978 0.16000 0.16000 0.16003 0.16004 0.16006 0.16031 0.16070 0.16208 0.17544 0.18125 0.20416 0.21898 0.21992 0.22102 0.22871 0.24021 0.24324 0.24834 0.25004 0.25162 0.26193 0.28800 0.29539 0.31075 0.31594 0.33853 0.34083 0.34101 0.34171 0.34207 0.34236 0.34248 0.34393 0.34641 0.35159 0.35231 0.35326 0.35572 0.37978 0.39524 0.42504 0.43126 0.43829 0.45164 0.45533 0.46510 0.47699 0.48457 0.49326 0.49927 0.52893 0.92514 RFO step: Lambda=-4.21312075D-08. 1 2 3 0.00201622 0.00000160 0.00000000 0.00000071 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.45165 2.67021 2.81378 2.36262 2.64285 2.81546 1.94078 2.62876 1.94199 2.88737 2.92258 2.11359 2.68196 2.67494 2.08596 2.08692 2.08458 2.66774 2.06974 2.67215 2.07278 2.66288 2.06723 2.65958 2.06685 2.88345 2.08870 2.08870 2.08874 2.08538 2.08544 2.00607 2.04865 1.97276 1.99750 2.10832 2.12878 2.04395 1.87879 1.91971 1.94601 1.94659 1.88827 1.88491 2.09600 2.10935 2.07731 1.92068 1.93672 1.92070 1.89313 1.90099 1.89086 2.10800 2.07674 2.09840 2.11168 2.09213 2.07937 2.07247 2.10937 2.10134 2.06913 2.11151 2.10253 2.07886 2.07658 2.12774 2.17873 1.86988 2.23456 1.86233 1.89601 1.89549 1.96144 1.96094 1.88578 1.91542 1.93617 1.93638 1.89097 1.89090 1.89281 0.01298 -3.12517 -3.13414 -1.01563 1.03143 1.93392 -1.13531 -1.96511 1.24885 -3.08933 -0.96516 1.12539 0.82009 2.94426 -1.24837 -3.11116 0.03401 -0.03853 3.10665 0.81292 -2.36392 -1.29444 1.81191 2.91812 -0.25872 -3.09028 1.09742 -0.99524 -1.00703 -3.10252 1.08801 1.06560 -1.02989 -3.12255 3.10176 -0.05002 -0.00523 3.12618 -3.09644 0.04305 0.01028 -3.13342 -0.00299 3.14115 -3.13427 0.00987 -0.00690 3.13969 3.13678 0.00018 -3.13970 0.00652 -0.00065 -3.13761 -3.13861 -0.00163 -0.00198 3.13499 -3.13989 -1.05088 1.05423 1.06688 -3.12728 -1.02217 -1.06441 1.02461 3.12972 0.00007 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00001 0.00005 0.00006 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00008 -0.00004 0.00001 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00022 0.00004 0.00020 -0.00003 0.00005 0.00000 0.00003 0.00004 0.00002 -0.00014 -0.00003 0.00008 0.00018 -0.00015 -0.00005 -0.00003 0.00000 -0.00015 0.00007 0.00007 0.00004 0.00002 -0.00011 0.00009 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00006 -0.00020 0.00042 0.00049 0.00040 -0.00027 -0.00060 0.00036 0.00004 0.00106 0.00093 0.00107 0.00048 0.00035 0.00049 -0.00020 -0.00034 0.00011 -0.00004 -0.00042 -0.00073 -0.00040 -0.00072 -0.00040 -0.00071 0.00044 0.00037 0.00041 0.00041 0.00035 0.00039 0.00034 0.00028 0.00032 -0.00023 -0.00006 0.00008 0.00025 0.00023 0.00032 -0.00008 0.00001 -0.00003 0.00002 -0.00021 -0.00016 0.00004 0.00002 -0.00005 -0.00007 0.00002 -0.00001 -0.00003 -0.00006 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00007 0.00000 -0.00004 0.00003 0.00003 0.00000 0.00006 0.00013 0.00001 0.00002 -0.00005 -0.00005 -0.00012 -0.00003 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00014 0.00017 0.00002 0.00001 -0.00002 0.00003 0.00009 -0.00013 0.00001 -0.00001 0.00007 -0.00003 -0.00004 -0.00002 0.00006 -0.00006 0.00008 0.00000 -0.00002 -0.00003 0.00003 -0.00003 0.00006 -0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00002 -0.00006 0.00008 0.00000 0.00003 -0.00003 -0.00006 -0.00004 -0.00004 0.00003 0.00001 0.00010 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00005 -0.00025 -0.00026 0.00050 0.00048 0.00055 -0.00032 -0.00062 0.00008 -0.00023 0.00092 0.00089 0.00078 0.00046 0.00043 0.00031 -0.00039 -0.00040 -0.00010 -0.00011 -0.00019 -0.00011 -0.00008 0.00000 -0.00008 0.00000 0.00013 0.00015 0.00006 0.00015 0.00017 0.00008 0.00021 0.00023 0.00014 0.00000 -0.00008 -0.00007 -0.00015 0.00000 -0.00003 0.00007 0.00004 0.00005 -0.00004 0.00013 0.00004 -0.00005 0.00000 -0.00002 0.00003 -0.00007 -0.00002 0.00002 0.00007 0.00007 0.00002 0.00002 -0.00003 0.00004 0.00005 0.00002 0.00011 0.00012 0.00009 -0.00005 -0.00004 -0.00007 0.00033 0.00000 0.00007 0.00001 -0.00008 -0.00009 -0.00005 -0.00005 -0.00002 0.00006 0.00006 -0.00006 -0.00007 0.00008 -0.00003 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00008 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00036 0.00022 0.00021 -0.00002 0.00003 0.00003 0.00013 -0.00009 0.00002 -0.00015 0.00004 0.00005 0.00014 -0.00016 0.00002 -0.00009 0.00009 -0.00015 0.00004 0.00004 0.00007 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00004 -0.00005 0.00000 0.00005 -0.00008 0.00009 -0.00001 -0.00002 -0.00009 0.00011 0.00000 0.00002 -0.00002 -0.00006 -0.00003 -0.00006 0.00008 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00031 -0.00046 0.00092 0.00096 0.00095 -0.00059 -0.00121 0.00044 -0.00019 0.00198 0.00182 0.00184 0.00094 0.00078 0.00080 -0.00059 -0.00074 0.00001 -0.00015 -0.00061 -0.00084 -0.00049 -0.00072 -0.00048 -0.00072 0.00057 0.00052 0.00047 0.00057 0.00052 0.00047 0.00056 0.00051 0.00046 -0.00023 -0.00014 0.00000 0.00009 0.00022 0.00028 0.00000 0.00006 0.00001 -0.00003 -0.00008 -0.00012 -0.00001 0.00002 -0.00007 -0.00004 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00008 0.00005 0.00009 0.00011 0.00008 0.00012 -0.00002 -0.00005 -0.00001 3.45198 2.67021 2.81385 2.36264 2.64277 2.81537 1.94073 2.62871 1.94197 2.88744 2.92264 2.11353 2.68189 2.67502 2.08593 2.08692 2.08458 2.66780 2.06974 2.67212 2.07277 2.66279 2.06722 2.65959 2.06684 2.88341 2.08869 2.08870 2.08874 2.08538 2.08544 2.00601 2.04901 1.97297 1.99771 2.10829 2.12880 2.04398 1.87891 1.91962 1.94604 1.94645 1.88831 1.88496 2.09614 2.10918 2.07733 1.92060 1.93680 1.92055 1.89317 1.90103 1.89093 2.10799 2.07669 2.09846 2.11169 2.09209 2.07941 2.07242 2.10938 2.10139 2.06905 2.11160 2.10252 2.07884 2.07648 2.12785 2.17873 1.86991 2.23454 1.86227 1.89598 1.89543 1.96152 1.96097 1.88581 1.91540 1.93618 1.93639 1.89095 1.89089 1.89282 0.01267 -3.12563 -3.13322 -1.01467 1.03238 1.93333 -1.13653 -1.96467 1.24866 -3.08735 -0.96334 1.12723 0.82103 2.94504 -1.24757 -3.11175 0.03327 -0.03852 3.10650 0.81232 -2.36476 -1.29492 1.81119 2.91764 -0.25943 -3.08972 1.09793 -0.99477 -1.00646 -3.10200 1.08848 1.06616 -1.02938 -3.12209 3.10153 -0.05016 -0.00523 3.12627 -3.09621 0.04334 0.01027 -3.13336 -0.00298 3.14113 -3.13435 0.00975 -0.00691 3.13970 3.13671 0.00014 -3.13975 0.00649 -0.00065 -3.13760 -3.13856 -0.00161 -0.00196 3.13499 -3.13981 -1.05082 1.05432 1.06699 -3.12720 -1.02206 -1.06443 1.02456 3.12971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.006223 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.255446e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 13 14 15 14 5 6 21 14 26 7 8 17 9 10 18 19 20 11 22 12 23 13 24 13 25 16 27 28 29 30 31 1.8265 1.413 1.489 1.2502 1.3985 1.4899 1.027 1.3911 1.0277 1.5279 1.5466 1.1185 1.4192 1.4155 1.1038 1.1044 1.1031 1.4117 1.0953 1.414 1.0969 1.4091 1.0939 1.4074 1.0937 1.5259 1.1053 1.1053 1.1053 1.1035 1.1036 -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 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 14 5 5 6 4 4 14 4 4 4 7 7 8 6 6 9 6 6 6 18 18 19 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 2 2 3 2 2 2 16 16 27 15 15 15 29 29 30 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 21 21 14 26 26 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 3 5 5 16 27 28 27 28 28 29 30 31 30 31 31 114.9391 117.379 113.0308 114.4482 120.7976 121.9699 117.1098 107.6465 109.9914 111.4984 111.5315 108.1902 107.9975 120.0921 120.8566 119.021 110.0471 110.9657 110.0479 108.4685 108.9187 108.3382 120.7794 118.9885 120.2295 120.9905 119.8701 119.1392 118.7436 120.8581 120.3981 118.5522 120.9809 120.4664 119.1099 118.9791 121.9105 124.8321 107.1365 128.031 106.7038 108.6332 108.6035 112.3823 112.3535 108.047 109.7452 110.9343 110.9461 108.3444 108.3403 108.4498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 6 6 21 21 5 5 5 21 21 21 4 4 26 26 4 4 8 8 17 17 4 4 4 7 7 7 17 17 17 6 6 10 10 6 6 9 9 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 2 2 2 27 27 27 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 8 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 13 13 13 13 16 16 16 16 16 16 16 16 3 5 16 27 28 14 26 14 26 7 8 17 7 8 17 2 3 2 3 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 29 30 31 29 30 31 29 30 0.7438 -179.0592 -179.5728 -58.1911 59.0964 110.8052 -65.0487 -112.5925 71.5536 -177.0055 -55.2996 64.4801 46.9878 168.6938 -71.5266 -178.2565 1.9488 -2.2075 177.9977 46.577 -135.4426 -74.1658 103.8146 167.1962 -14.8234 -177.0601 62.8773 -57.0231 -57.6987 -177.7612 62.3383 61.0542 -59.0083 -178.9087 177.7176 -2.8658 -0.2998 179.1168 -177.4128 2.4667 0.5889 -179.5316 -0.1713 179.9749 -179.5807 0.5655 -0.3955 179.8907 179.7241 0.0103 -179.8915 0.3734 -0.037 -179.772 -179.8289 -0.0935 -0.1136 179.6218 -179.9026 -60.2108 60.4031 61.128 -179.1802 -58.5662 -60.986 58.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.58289999999988 AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.165158 0.000000 8.776366 2.296711 0.000000 6.674035 3.542571 2.783813 0.000000 8.028170 2.243547 2.320649 1.384047 0.000000 6.002238 4.414575 3.835809 1.456482 2.331364 0.000000 4.486527 5.819016 4.862846 2.456612 3.679614 1.515712 0.000000 6.722146 4.295141 3.723461 2.443341 2.796084 1.530492 2.521592 0.000000 4.000066 6.219452 4.792073 2.822211 4.179490 2.500095 1.382807 3.328380 0.000000 4.000052 6.904604 6.175344 3.666890 4.761790 2.500168 1.383016 3.327995 2.415955 0.000000 2.703387 7.605560 6.092942 4.183557 5.555336 3.781848 2.394943 4.551424 1.394823 2.789691 0.000000 2.703282 8.175464 7.231594 4.794216 6.005805 3.781991 2.395152 4.551171 2.789746 1.394921 2.415964 0.000000 1.720918 8.480845 7.196601 5.001335 6.337525 4.281320 2.765609 5.053027 2.416047 2.416044 1.394922 1.394875 0.000000 8.911621 1.366683 1.227342 2.384645 1.377971 3.404478 4.681699 3.416068 4.930571 5.879359 6.304908 7.071744 7.252785 0.000000 11.246425 1.432080 2.700543 4.747318 3.565706 5.654163 7.002527 5.339367 7.253994 8.153404 8.617621 9.387365 9.592509 2.371671 0.000000 12.539404 2.398881 4.190449 5.940658 4.631664 6.751250 8.183840 6.415170 8.576640 9.233907 9.959203 10.530625 10.856129 3.665658 1.513827 0.000000 6.419303 4.592230 4.528546 2.079413 2.565449 1.099551 2.123799 2.144401 3.336804 2.585260 4.484279 3.957149 4.729942 3.833434 5.944277 6.851772 0.000000 6.498540 5.277973 4.793247 3.396991 3.816916 2.173619 2.718711 1.096545 3.669552 3.091347 4.675775 4.237169 4.909839 4.488828 6.304586 7.295081 2.525660 0.000000 7.789727 3.591693 3.546894 2.772087 2.553467 2.196984 3.482476 1.095116 4.322722 4.233698 5.598768 5.530365 6.107046 3.014937 4.618661 5.545380 2.468867 1.757523 0.000000 6.707274 4.423586 3.333822 2.700574 3.145564 2.186950 2.851461 1.096832 3.207449 3.849576 4.394532 4.882974 5.107789 3.400793 5.254492 6.477784 3.072091 1.762608 1.775938 0.000000 6.539992 4.062723 3.454642 1.019975 1.938583 2.040484 2.667636 3.335454 2.953247 3.741112 4.167977 4.758965 4.933253 3.014522 5.301507 6.425023 2.351023 4.182152 3.681248 3.661021 0.000000 4.838629 5.681295 3.991846 2.552071 3.834587 2.736081 2.169625 3.416851 1.085697 3.410898 2.135293 3.874969 3.387963 4.332793 6.584592 7.980342 3.716203 4.005291 4.297362 3.048998 2.777867 0.000000 4.851628 6.932857 6.546554 4.018820 4.878034 2.715923 2.158138 3.403889 3.403693 1.086021 3.875676 2.148380 3.396555 6.072674 8.235369 9.178322 2.390761 3.001787 4.120701 4.163802 4.118690 4.317455 0.000000 2.866350 8.112911 6.384648 4.816363 6.175107 4.645274 3.376922 5.346366 2.146423 3.876631 1.087019 3.406273 2.163197 6.768557 9.014790 10.418777 5.430297 5.548732 6.376687 5.016157 4.776974 2.439885 4.962635 0.000000 2.866590 9.048154 8.237180 5.742626 6.886294 4.645250 3.377038 5.346755 3.876694 2.146321 3.406437 1.087025 2.163394 8.007630 10.295957 11.377520 4.640797 4.880741 6.269808 5.767600 5.676600 4.961967 2.459341 4.313657 0.000000 8.454705 2.408181 3.220080 2.074736 1.014971 2.664561 4.069426 3.190455 4.799906 4.934382 6.138354 6.244205 6.756991 2.097082 3.838114 4.612769 2.457545 4.065137 2.770376 3.796031 2.353921 4.623171 4.844346 6.852587 7.020331 0.000000 11.177091 2.072584 2.674677 4.951962 3.908329 5.701054 7.002746 5.117736 7.214158 8.160450 8.555864 9.367651 9.542446 2.651727 1.095623 2.147784 6.108997 6.019671 4.404029 4.881010 5.662963 6.530229 8.269682 8.929781 10.282173 4.311296 0.000000 11.356665 2.072709 2.674618 4.951575 3.908135 6.056007 7.292668 5.909810 7.365030 8.523699 8.681689 9.684181 9.754157 2.651832 1.095605 2.147810 6.431862 6.939004 5.335247 5.721047 5.387773 6.587070 8.716529 8.966370 10.642387 4.304352 1.788644 0.000000 13.392747 3.356372 4.818356 6.857360 5.598227 7.695076 9.096931 7.275860 9.406591 10.188409 10.774279 11.463283 11.728112 4.510145 2.161462 1.093576 7.865153 8.148836 6.420473 7.229593 7.364827 8.742935 10.170388 11.170452 12.334099 5.661448 2.496886 2.496934 0.000000 12.745648 2.656138 4.618410 6.073966 4.737936 6.970353 8.398911 6.854465 8.818825 9.416993 10.193677 10.715487 11.065211 3.951253 2.158140 1.094984 6.961204 7.759375 6.014184 7.021321 6.396837 8.250277 9.335539 10.667416 11.543751 4.575801 3.062291 2.496343 1.779996 0.000000 12.588508 2.656039 4.618408 6.074234 4.738060 6.669418 8.152605 6.196222 8.695260 9.094984 10.088453 10.435034 10.882094 3.951154 2.158169 1.095080 6.669026 6.963565 5.220234 6.367080 6.626437 8.205664 8.926754 10.637130 11.218043 4.582202 2.496276 3.062359 1.780044 1.759029 0.000000 2.0004389 0.1386232 0.1338296 -10.03711 -9.95947 -9.94799 -9.94118 -9.91620 -9.91589 -9.91327 -9.91282 -9.90620 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|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 0.74381 1.22405 0.97428 1.00997 1.08688 0.92245 1.78480 1.80195 1.80235 0.22815 0.22699 0.22761 0.70209 0.91782 0.91574 0.55644 0.91668 0.96461 1.13224 0.85946 0.94233 0.86288 0.99138 1.22162 1.26124 0.14171 0.41401 0.44361 1.13247 0.85923 0.97373 0.83164 1.29132 1.04830 1.06647 0.43043 0.25992 0.34777 1.15943 0.83074 0.84904 0.79922 0.82057 1.15744 1.04604 0.04958 0.34089 0.18855 1.15904 0.83127 0.82054 0.68479 0.90615 1.05260 1.17629 0.09195 0.26526 0.42846 1.17431 0.81398 0.73334 0.60824 0.86809 0.86416 0.88920 0.05024 0.07436 0.13384 1.17433 0.81390 0.75672 0.36969 0.91039 0.93296 0.78039 -0.16918 -0.26072 0.20060 1.17421 0.81427 0.72761 0.67408 0.92474 0.93857 0.86356 0.20715 0.26014 0.13015 1.17433 0.81398 0.75212 0.54637 0.94307 0.94377 0.75786 0.10254 0.13317 0.22485 1.17432 0.81402 0.75131 0.53539 0.92681 0.94520 0.77422 0.07197 0.21274 0.24372 1.17435 0.81402 0.75206 0.51137 0.92026 0.94247 0.77029 -0.05887 0.14720 0.22844 1.17434 0.81404 0.75196 0.50547 0.94271 0.91642 0.77539 0.09771 0.00022 0.22681 1.17436 0.81398 0.75299 0.61090 0.81062 0.95332 0.84105 -0.05705 0.03126 0.25032 1.17443 0.81435 0.80262 0.09501 0.83395 0.85313 0.82071 0.06464 0.10451 0.13323 1.17434 0.81427 0.74972 0.57018 0.76918 0.91065 0.93677 0.01633 0.11855 0.16425 1.17419 0.81433 0.72718 0.67068 0.88836 0.91491 0.93360 0.14684 0.19148 0.22291 0.52530 0.28431 0.51329 0.25628 0.51436 0.25592 0.50934 0.23780 0.51245 0.22152 0.51393 0.18593 0.51976 0.23128 0.51640 0.22840 0.51661 0.23074 0.49596 0.20265 0.51818 0.25814 0.51805 0.25755 0.51175 0.27253 0.51291 0.26005 0.51292 0.26070 -2.0103 3.3995 1.6101 4.2650 -101.2025 -99.2469 -100.3890 -0.2496 -0.5734 -0.1840 -0.9231 1.0326 -0.1096 -0.2496 -0.5734 -0.1840 -255.7740 16.8772 10.2854 -4.2510 16.8003 -5.7642 -41.9840 4.1459 6.3416 6.1109 -8746.6904 -596.1987 -271.2945 297.1309 66.7908 87.9197 5.8262 -12.1212 4.2727 -1572.1965 -1575.8590 -153.4198 -2.2876 -14.6283 30.4206 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 0 227.58289999999988 AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.278145 0.000000 8.698486 2.361739 0.000000 6.792384 3.588469 2.885773 0.000000 8.186590 2.256112 2.375123 1.398534 0.000000 6.169372 4.536306 3.888834 1.489876 2.468209 0.000000 4.642201 5.874458 4.800963 2.436078 3.743538 1.527931 0.000000 6.853528 4.429052 3.700344 2.487387 2.946950 1.546562 2.541843 0.000000 4.109659 6.204957 4.632047 2.892962 4.229961 2.554078 1.419231 3.239365 0.000000 4.107946 7.061314 6.184749 3.642961 4.885776 2.560631 1.415516 3.513154 2.442764 0.000000 2.797527 7.588141 5.906529 4.250153 5.610421 3.857191 2.461238 4.505801 1.411708 2.828475 0.000000 2.794261 8.311602 7.200796 4.800321 6.127666 3.864640 2.462606 4.709004 2.832287 1.414041 2.462319 0.000000 1.826537 8.515044 7.057894 5.017306 6.404591 4.342944 2.815664 5.088164 2.427310 2.425415 1.409133 1.407390 0.000000 8.940358 1.413013 1.250247 2.425529 1.391080 3.481142 4.668474 3.473152 4.849755 5.948932 6.216549 7.117089 7.204790 0.000000 11.326546 1.488989 2.773979 4.855088 3.631141 5.803379 7.072585 5.472370 7.221106 8.333712 8.565889 9.532550 9.609699 2.447036 0.000000 12.657230 2.418958 4.266347 6.007366 4.663091 6.888486 8.261975 6.565600 8.560480 9.435404 9.933539 10.705423 10.903228 3.726900 1.525854 0.000000 6.614993 4.840995 4.691844 2.166116 2.824547 1.118463 2.156964 2.170652 3.447146 2.623986 4.613177 4.033889 4.819739 4.035805 6.218243 7.112914 0.000000 6.670745 5.435974 4.765129 3.444027 3.985397 2.186488 2.774718 1.103842 3.590876 3.359659 4.646503 4.468557 4.987866 4.558727 6.453415 7.475688 2.508867 0.000000 7.938918 3.724776 3.518628 2.777587 2.681668 2.198566 3.503591 1.104353 4.240347 4.433689 5.559176 5.710380 6.157553 3.066385 4.750142 5.698302 2.509381 1.791758 0.000000 6.738180 4.491696 3.219975 2.716508 3.218901 2.185952 2.811417 1.103111 2.995766 3.976148 4.225116 4.974498 5.050253 3.378556 5.321537 6.573628 3.092549 1.795805 1.789698 0.000000 6.546490 4.174726 3.517378 1.027016 2.033349 2.130972 2.606208 3.409215 2.958843 3.647488 4.145892 4.671355 4.849828 3.082516 5.448556 6.559948 2.597160 4.268207 3.768548 3.627789 0.000000 4.976739 5.554496 3.734214 2.630564 3.806552 2.740978 2.172664 3.200129 1.095261 3.431295 2.179316 3.927470 3.425488 4.151805 6.430593 7.838778 3.795201 3.799729 4.070177 2.676654 2.813678 0.000000 4.965194 7.159540 6.628449 3.969102 5.027802 2.769442 2.180214 3.690345 3.439438 1.096866 3.925318 2.170970 3.418111 6.205114 8.505275 9.471431 2.374301 3.413803 4.435331 4.403060 4.015422 4.339544 0.000000 2.924911 8.062706 6.164909 4.927459 6.229730 4.737508 3.455957 5.267918 2.184901 3.922360 1.093929 3.449316 2.177692 6.657499 8.908709 10.339403 5.584895 5.471149 6.296461 4.797728 4.799832 2.524252 5.019180 0.000000 2.921296 9.234911 8.242229 5.749044 7.035889 4.746980 3.456771 5.572239 3.925975 2.188143 3.449872 1.093731 2.176683 8.092931 10.498511 11.618473 4.725883 5.202756 6.530158 5.931638 5.585345 5.021167 2.511224 4.346811 0.000000 8.796321 2.317419 3.243790 2.129296 1.027655 2.905612 4.279141 3.429844 4.992044 5.226393 6.352806 6.544012 6.999355 2.072212 3.805128 4.528004 2.862957 4.347427 2.967055 3.939784 2.574552 4.708214 5.158892 7.056641 7.356730 0.000000 11.214913 2.119064 2.704368 5.042546 3.960468 5.804139 7.035320 5.197746 7.123289 8.318755 8.447863 9.487403 9.519122 2.695832 1.105291 2.198703 6.310900 6.107161 4.476530 4.920129 5.773863 6.306108 8.531306 8.756793 10.467575 4.271769 0.000000 11.332831 2.118682 2.725067 5.051451 3.954002 6.181057 7.309094 5.995667 7.277619 8.625902 8.554875 9.739405 9.683455 2.702077 1.105291 2.198346 6.700354 7.034788 5.426624 5.717565 5.504678 6.399392 8.904203 8.785568 10.742833 4.272375 1.788931 0.000000 13.486900 3.391106 4.904381 6.948190 5.646065 7.839020 9.175874 7.420561 9.379195 10.391910 10.728416 11.633619 11.760362 4.582967 2.165528 1.105315 8.128526 8.317366 6.565177 7.324211 7.509503 8.590604 10.472538 11.061981 12.572310 5.592318 2.546198 2.544867 0.000000 12.870566 2.673826 4.696691 6.130094 4.761937 7.123332 8.484903 7.027049 8.824613 9.613338 10.187627 10.886699 11.119892 4.012521 2.179283 1.103535 7.261727 7.971288 6.196990 7.118101 6.534234 8.140816 9.613447 10.614935 11.774590 4.493231 3.113487 2.547687 1.790891 0.000000 12.768399 2.675618 4.685555 6.124544 4.769161 6.800437 8.251824 6.360874 8.699204 9.340412 10.099360 10.663517 10.978640 4.009682 2.179456 1.103566 6.905779 7.166806 5.385472 6.495706 6.764590 8.068977 9.270887 10.592445 11.525726 4.494791 2.547454 3.113385 1.790871 1.790661 0.000000 1.7735548 0.1366629 0.1315722 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= 184 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7182 LenP2D= 23168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.59D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1146.79466005706 -1146.74282345212 0.051836604941 -1147.05082804024 -0.308004588122 -1146.98482613789 0.066001902356 -1147.13541576786 -0.150589629974 -1147.17097388023 -0.035558112369 -1147.17174352889 -0.000769648657 -1147.17192903615 -0.000185507265 -1147.17193881032 -0.000009774163 -1147.17187570838 0.000063101938 -1147.17187554155 0.000000166828 -1147.17187602924 -0.000000487693 -1147.17187609018 -0.000000060940 -1147.17187610447 -0.000000014289 -1147.17187610567 -0.000000001199 -1147.17187610579 -0.000000000120 -1147.17187610580 -0.000000000013 -1147.17187611 17 1.143763760345e+03 -4.990330488436e+03 1.552615122948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90918527e-01 1.33745249e+00 6.33466886e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044981553 -0.013156608 -0.000273906 -0.004153525 0.029007171 0.016670869 0.003914765 -0.033134331 -0.020022972 0.006779034 -0.011104614 0.008436024 -0.017448184 -0.001230968 0.003153672 0.008971426 0.010715186 -0.013394938 -0.039844176 0.006894724 0.003883340 0.002261754 0.004218412 -0.009420755 0.008257357 -0.019371533 -0.003854875 0.012599591 0.007466449 0.001359308 0.002884269 -0.013566177 -0.001593492 0.009690008 0.013448343 0.000331722 -0.029021477 0.007935469 0.000485191 0.012924040 0.011008262 0.009367910 -0.021728048 -0.010143845 -0.009588933 0.002332192 0.008228482 0.005325152 0.001679347 0.014794185 0.003057401 0.004796691 0.003440154 -0.001121410 -0.005744709 0.000681350 0.001853306 -0.000349053 -0.005665618 0.000115914 0.009714357 -0.011245068 0.008467879 -0.007674468 0.000130471 0.001049485 -0.002484065 0.005959833 0.001137632 0.003660612 -0.004787937 -0.000420154 0.005849404 0.002000732 0.000314963 -0.009569769 0.008776827 0.001987392 0.002601821 -0.004580242 -0.006190037 0.001727933 -0.007926706 -0.000663088 -0.004529586 -0.003592915 -0.002904267 -0.002346821 -0.000644087 0.006283610 -0.000732275 0.005444599 -0.003831941 0.044981553 0.011348841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.19350941568 -1147.19355728187 -0.000047866194 -1147.19355643920 0.000000842673 -1147.19355773447 -0.000001295267 -1147.19355776092 -0.000000026449 -1147.19355778985 -0.000000028938 -1147.19355779151 -0.000000001654 -1147.19355779156 -0.000000000052 -1147.19355779157 -0.000000000008 -1147.19355779 9 1.142558412661e+03 -4.951207061627e+03 1.533908158017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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30 31 Cl O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006661 -0.270473 -0.241284 -0.241498 -0.416339 -0.209754 0.490919 -0.714487 -0.392048 -0.449688 -0.201595 -0.205060 -0.181739 0.303432 -0.224221 -0.684494 0.190395 0.230424 0.229721 0.252860 0.266031 0.300144 0.248960 0.255202 0.252654 0.301391 0.223673 0.224392 0.215727 0.227035 0.226380 0.00000 -10.04007 -9.96925 -9.95344 -9.95092 -9.92553 -9.92393 -9.92193 -9.92186 -9.91548 -9.89486 -9.88849 -9.18079 -7.00650 -6.99287 -6.99251 -1.00308 -0.92504 -0.91112 -0.81215 -0.78261 -0.75427 -0.70487 -0.69189 -0.68134 -0.65291 -0.58777 -0.56932 -0.56142 -0.53353 -0.52939 -0.50542 -0.47952 -0.46121 -0.45154 -0.43134 -0.42207 -0.41010 -0.39544 -0.38761 -0.38627 -0.37407 -0.36206 -0.35642 -0.34840 -0.34644 -0.34159 -0.33160 -0.31960 -0.31686 -0.30936 -0.30304 -0.28652 -0.26788 -0.24507 -0.24118 -0.22961 -0.22321 -0.22064 -0.20083 -0.05250 -0.05051 -0.01420 -0.00475 0.04476 0.06246 0.08047 0.08531 0.09178 0.09881 0.10247 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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 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|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 0.74383 1.22402 0.97455 1.01046 1.08723 0.92823 1.78458 1.80052 1.80247 0.22872 0.22750 0.22791 0.69200 0.89469 0.91348 0.61831 0.91939 0.98306 1.13238 0.85935 0.94779 0.89368 0.97125 1.19709 1.25188 0.17808 0.42450 0.45703 1.13253 0.85918 0.97645 0.84295 1.27953 1.04029 1.06302 0.43659 0.27198 0.35434 1.15930 0.83107 0.82941 0.76401 0.80804 1.17926 1.05307 0.06824 0.38159 0.23946 1.15909 0.83129 0.81902 0.70304 0.88940 1.04900 1.17009 0.09149 0.26970 0.41577 1.17439 0.81404 0.73214 0.62452 0.84311 0.87496 0.86464 0.05263 0.11753 0.10568 1.17440 0.81397 0.75507 0.40617 0.90131 0.90987 0.77434 -0.16566 -0.25596 0.19676 1.17425 0.81430 0.72770 0.68158 0.91829 0.93930 0.85181 0.20364 0.24662 0.12907 1.17439 0.81401 0.75341 0.55930 0.93675 0.92308 0.75193 0.12944 0.09686 0.22863 1.17439 0.81404 0.75157 0.56353 0.91145 0.93138 0.76884 0.07679 0.21672 0.24905 1.17438 0.81407 0.75242 0.53171 0.90374 0.93952 0.77327 -0.05869 0.16007 0.22758 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0.249214 0.287044 0.292554 0.238990 0.256091 0.254444 0.308326 0.226339 0.226850 0.211671 0.228441 0.227411 0.00000 -1.01666173e+00 1.31198944e+00 5.28154693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5841 3.3347 1.3424 4.4272 -102.1948 -98.4787 -101.0391 2.3954 0.3020 0.8690 -1.6239 2.0922 -0.4683 2.3954 0.3020 0.8690 -283.4974 20.3400 6.5781 -11.8472 23.5809 -4.9482 -42.5871 5.7938 5.1282 7.4713 -8912.1203 -654.2002 -303.4889 432.7437 84.9429 145.7346 1.0459 -11.2956 -9.1163 -1600.6269 -1603.3337 -166.0032 11.0973 -12.5235 50.4666 0 -1147.1935578 6.977E-9 2.415E-5 -1.2073341,1.555485,-0.3481509,1.7809012,0.2245323,0.6460979 C01 [X(C11H15Cl1N2O2)] -1.0166617 1.3119894 0.5281547 @ 0.000067142 -0.000024816 -0.000003279 -0.000005401 0.000020631 0.000036101 -0.000005623 0.000038085 0.000010884 -0.000009756 0.000007120 0.000009203 -0.000039777 -0.000008306 -0.000042912 0.000021831 0.000014086 0.000020020 0.000021686 -0.000076520 -0.000022079 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AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000050413 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.58289999999988 0 1 AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17611.inp" -scrdir="/scratch/" chk=000050413-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 000050413 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000131 0.000042 0.068816 0.028715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.622188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.5469592573 198 456 198 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 31 31 31 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 0 227.58289999999988 AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.278145 0.000000 8.698487 2.361739 0.000000 6.792384 3.588469 2.885773 0.000000 8.186590 2.256113 2.375124 1.398534 0.000000 6.169372 4.536305 3.888835 1.489877 2.468209 0.000000 4.642201 5.874458 4.800964 2.436078 3.743538 1.527932 0.000000 6.853528 4.429052 3.700344 2.487387 2.946949 1.546562 2.541843 0.000000 4.109659 6.204956 4.632047 2.892962 4.229960 2.554078 1.419230 3.239365 0.000000 4.107946 7.061314 6.184750 3.642961 4.885776 2.560632 1.415516 3.513155 2.442765 0.000000 2.797527 7.588142 5.906529 4.250154 5.610421 3.857191 2.461238 4.505802 1.411708 2.828476 0.000000 2.794261 8.311602 7.200796 4.800321 6.127666 3.864640 2.462606 4.709004 2.832287 1.414041 2.462319 0.000000 1.826537 8.515043 7.057894 5.017305 6.404590 4.342944 2.815664 5.088164 2.427310 2.425414 1.409133 1.407390 0.000000 8.940358 1.413012 1.250247 2.425529 1.391080 3.481142 4.668474 3.473151 4.849755 5.948932 6.216550 7.117089 7.204790 0.000000 11.326546 1.488989 2.773979 4.855087 3.631142 5.803379 7.072584 5.472370 7.221105 8.333713 8.565889 9.532550 9.609698 2.447035 0.000000 12.657230 2.418958 4.266347 6.007366 4.663091 6.888486 8.261974 6.565600 8.560480 9.435404 9.933539 10.705422 10.903227 3.726900 1.525854 0.000000 6.614992 4.840995 4.691844 2.166116 2.824547 1.118462 2.156965 2.170652 3.447145 2.623987 4.613178 4.033888 4.819739 4.035804 6.218243 7.112914 0.000000 6.670745 5.435975 4.765130 3.444027 3.985396 2.186487 2.774718 1.103843 3.590876 3.359659 4.646503 4.468556 4.987866 4.558727 6.453415 7.475688 2.508867 0.000000 7.938918 3.724775 3.518628 2.777587 2.681668 2.198566 3.503591 1.104353 4.240346 4.433690 5.559177 5.710380 6.157553 3.066385 4.750141 5.698301 2.509381 1.791759 0.000000 6.738180 4.491696 3.219975 2.716508 3.218900 2.185951 2.811416 1.103111 2.995766 3.976148 4.225116 4.974497 5.050253 3.378556 5.321538 6.573628 3.092548 1.795805 1.789697 0.000000 6.546490 4.174725 3.517377 1.027015 2.033348 2.130972 2.606208 3.409214 2.958842 3.647488 4.145892 4.671355 4.849828 3.082516 5.448555 6.559948 2.597160 4.268206 3.768548 3.627789 0.000000 4.976739 5.554497 3.734215 2.630564 3.806551 2.740979 2.172664 3.200129 1.095260 3.431296 2.179316 3.927469 3.425488 4.151806 6.430593 7.838778 3.795201 3.799730 4.070177 2.676654 2.813678 0.000000 4.965194 7.159540 6.628449 3.969102 5.027801 2.769442 2.180214 3.690346 3.439438 1.096866 3.925317 2.170969 3.418110 6.205114 8.505275 9.471431 2.374301 3.413803 4.435332 4.403060 4.015422 4.339544 0.000000 2.924911 8.062706 6.164909 4.927459 6.229729 4.737507 3.455956 5.267917 2.184901 3.922360 1.093928 3.449316 2.177692 6.657499 8.908709 10.339402 5.584894 5.471149 6.296460 4.797727 4.799832 2.524251 5.019179 0.000000 2.921295 9.234911 8.242230 5.749044 7.035889 4.746980 3.456771 5.572240 3.925975 2.188143 3.449871 1.093731 2.176682 8.092931 10.498510 11.618472 4.725883 5.202756 6.530159 5.931637 5.585345 5.021167 2.511224 4.346811 0.000000 8.796320 2.317420 3.243791 2.129296 1.027656 2.905612 4.279141 3.429844 4.992044 5.226392 6.352806 6.544011 6.999354 2.072212 3.805128 4.528005 2.862956 4.347427 2.967055 3.939784 2.574551 4.708214 5.158892 7.056640 7.356730 0.000000 11.214913 2.119063 2.704367 5.042546 3.960468 5.804139 7.035320 5.197746 7.123289 8.318756 8.447863 9.487403 9.519122 2.695832 1.105291 2.198703 6.310899 6.107161 4.476530 4.920129 5.773862 6.306108 8.531306 8.756792 10.467575 4.271770 0.000000 11.332831 2.118682 2.725066 5.051451 3.954003 6.181057 7.309094 5.995667 7.277619 8.625903 8.554876 9.739405 9.683455 2.702077 1.105291 2.198346 6.700354 7.034788 5.426624 5.717565 5.504678 6.399392 8.904203 8.785568 10.742834 4.272376 1.788931 0.000000 13.486900 3.391106 4.904381 6.948189 5.646065 7.839020 9.175873 7.420560 9.379194 10.391910 10.728416 11.633618 11.760362 4.582966 2.165528 1.105314 8.128525 8.317366 6.565176 7.324211 7.509503 8.590604 10.472537 11.061981 12.572309 5.592318 2.546198 2.544867 0.000000 12.870566 2.673826 4.696691 6.130094 4.761937 7.123331 8.484903 7.027048 8.824613 9.613338 10.187627 10.886699 11.119892 4.012521 2.179284 1.103535 7.261727 7.971288 6.196990 7.118102 6.534234 8.140816 9.613447 10.614934 11.774589 4.493232 3.113487 2.547687 1.790891 0.000000 12.768399 2.675618 4.685554 6.124544 4.769161 6.800437 8.251824 6.360873 8.699203 9.340412 10.099360 10.663516 10.978639 4.009682 2.179456 1.103567 6.905778 7.166806 5.385471 6.495706 6.764589 8.068977 9.270886 10.592445 11.525725 4.494791 2.547454 3.113385 1.790871 1.790661 0.000000 C11H15ClN2O2 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 0 227.58289999999988 AuxInfo=1/0/N:16,8,15,9,10,11,12,6,7,13,14,1,4,5,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31ClOO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7735550 0.1366629 0.1315722 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= 8515 NPrTT= 42575 LenC2= 7182 LenP2D= 23168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.59D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1146.84557144250 -1146.75860082221 0.086970620287 -1147.06271666164 -0.304115839425 -1146.97579345974 0.086923201900 -1147.15587846211 -0.180085002372 -1147.19252253195 -0.036644069842 -1147.19305867623 -0.000536144275 -1147.19334592658 -0.000287250351 -1147.19336580457 -0.000019877989 -1147.19352309219 -0.000157287624 -1147.19352272463 0.000000367560 -1147.19352343874 -0.000000714113 -1147.19352347714 -0.000000038401 -1147.19352350378 -0.000000026632 -1147.19352350685 -0.000000003071 -1147.19352350718 -0.000000000329 -1147.19352350718 -0.000000000004 -1147.19352351 17 1.142558625665e+03 -4.951207622671e+03 1.533908514242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024023. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.06D+02 9.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 7.79D+01 2.81D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 4.88D-01 1.23D-01. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 5.07D-04 3.51D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 8.56D-08 2.52D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 5.96D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.24D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.457 7.528 135.749 6.595 -6.954 89.192 338.647 17.385 276.913 9.743 -28.589 141.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1589.300S 2017-05-16T18:10:55.000+02:00 -100.70176 -18.79455 -18.74255 -14.05403 -14.02970 -10.04007 -9.96925 -9.95344 -9.95092 -9.92552 -9.92392 -9.92192 -9.92185 -9.91547 -9.89486 -9.88850 -9.18079 -7.00649 -6.99286 -6.99251 -1.00308 -0.92504 -0.91112 -0.81215 -0.78261 -0.75427 -0.70487 -0.69188 -0.68134 -0.65291 -0.58777 -0.56932 -0.56141 -0.53353 -0.52939 -0.50542 -0.47951 -0.46121 -0.45153 -0.43134 -0.42207 -0.41009 -0.39544 -0.38761 -0.38627 -0.37407 -0.36206 -0.35642 -0.34840 -0.34644 -0.34159 -0.33160 -0.31960 -0.31686 -0.30936 -0.30304 -0.28651 -0.26787 -0.24507 -0.24117 -0.22961 -0.22322 -0.22064 -0.20083 -0.05250 -0.05050 -0.01419 -0.00475 0.04477 0.06246 0.08047 0.08531 0.09178 0.09882 0.10247 0.10516 0.11126 0.13279 0.14081 0.14721 0.14945 0.15451 0.15936 0.16293 0.16462 0.16897 0.17481 0.18358 0.19083 0.19574 0.20309 0.21374 0.23571 0.23884 0.24073 0.25263 0.26696 0.27085 0.27780 0.28303 0.29046 0.29763 0.30521 0.30825 0.31200 0.33051 0.33727 0.34195 0.35762 0.36183 0.36391 0.37046 0.37627 0.38847 0.39886 0.40535 0.41015 0.42219 0.43696 0.44325 0.44679 0.46476 0.47178 0.48805 0.50010 0.51309 0.52000 0.54012 0.56461 0.58174 0.59965 0.61519 0.62524 0.62671 0.64510 0.67725 0.68810 0.69367 0.73628 0.75354 0.76849 0.78024 0.79453 0.80061 0.81411 0.82747 0.84250 0.86701 0.87229 0.88778 0.91356 0.93299 0.94545 0.95480 0.96947 0.98086 1.01275 1.03457 1.04758 1.06370 1.06517 1.07837 1.08122 1.11002 1.11462 1.14924 1.16108 1.19167 1.21162 1.22943 1.26618 1.32454 1.35877 1.40038 1.45544 1.49932 1.67911 1.70931 5.87608 5.90689 5.91141 8.80474 22.29347 22.36430 22.48981 22.50014 22.56080 22.58893 22.61841 22.63747 22.65120 22.69278 22.76957 31.44205 31.48722 41.51455 41.54243 217.70572 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 Cl O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.060930 -0.313038 -0.256901 -0.313473 -0.397888 -0.203596 0.490064 -0.686653 -0.367931 -0.457845 -0.218095 -0.203278 -0.108722 0.332788 -0.217719 -0.673773 0.202469 0.225056 0.222079 0.249225 0.287038 0.292538 0.239013 0.256087 0.254442 0.308312 0.226351 0.226851 0.211675 0.228442 0.227409 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 Cl O O N N C C C C C C C C C C C -0.060930 -0.313038 -0.256901 -0.026435 -0.089576 -0.001127 0.490064 0.009708 -0.075392 -0.218832 0.037993 0.051164 -0.108722 0.332788 0.235484 -0.006247 0.00000 1.06820682e+00 1.30272241e+00 -4.42422718e-01 2.30456779e+02 7.52782620e+00 1.35749174e+02 6.59526961e+00 -6.95368204e+00 8.91923834e+01 -12.8447 -3.5785 0.0008 0.0012 0.0021 5.6658 17.6790 28.4166 43.6478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4017 28.3911 43.6313 63.4526 64.6161 83.0732 118.4686 126.3899 173.3222 183.0540 216.3929 232.7456 252.3701 284.2697 292.1857 340.8736 346.8996 369.8160 408.3806 413.3115 453.2193 511.8289 537.0062 599.4180 612.4839 631.4277 661.1593 696.6594 714.1129 723.3880 781.8733 801.8023 828.1935 843.3653 854.9284 892.5232 951.3631 955.0005 982.0270 999.8156 1021.0539 1036.1302 1069.7386 1073.3650 1106.5647 1111.8550 1116.0609 1139.6871 1142.3779 1180.2663 1208.6077 1242.0957 1249.9407 1284.4008 1312.3819 1314.9324 1358.6017 1380.1321 1385.8071 1398.1448 1400.0761 1436.7949 1461.9500 1463.7298 1474.4265 1477.2820 1478.1165 1490.7220 1511.3539 1587.3904 1600.1810 1690.8614 2867.1959 2993.2581 2994.6951 3006.4631 3063.7979 3091.2390 3091.7268 3104.8732 3105.3957 3126.4421 3148.2954 3169.2971 3172.4612 3434.8895 3457.1042 5.5342 4.3709 2.9157 4.4964 3.6413 4.8299 3.3191 4.9968 3.1974 5.3972 2.7764 1.4512 1.1732 3.6422 5.3485 5.1167 4.2359 4.3034 4.0952 3.3834 1.5790 4.2466 2.9686 1.8971 1.7473 4.2186 4.8346 7.1676 5.1914 3.5656 3.4741 1.0967 1.3867 1.3494 3.4474 2.5624 1.7667 2.7993 1.3513 4.3555 1.6183 2.5887 2.7578 1.9153 2.4780 1.5566 2.5477 1.4654 4.1163 1.1140 2.0616 2.8346 1.1310 1.4311 1.2935 1.6382 1.3208 3.5636 1.4230 2.2500 1.2773 1.2897 1.1225 1.0407 1.2458 1.4208 1.1783 1.0819 1.4713 7.3157 6.2380 9.7074 1.0824 1.0350 1.0357 1.0581 1.1069 1.0998 1.0985 1.1010 1.1025 1.0898 1.0892 1.0952 1.0965 1.0762 1.0764 0.0010 0.0021 0.0033 0.0107 0.0090 0.0196 0.0274 0.0470 0.0566 0.1066 0.0766 0.0463 0.0440 0.1734 0.2690 0.3503 0.3003 0.3468 0.4024 0.3405 0.1911 0.6555 0.5044 0.4016 0.3862 0.9910 1.2452 2.0496 1.5598 1.0993 1.2513 0.4154 0.5604 0.5655 1.4846 1.2027 0.9421 1.5042 0.7678 2.5652 0.9940 1.6374 1.8594 1.3001 1.7878 1.1337 1.8697 1.1215 3.1650 0.9143 1.7743 2.5766 1.0411 1.3909 1.3126 1.6689 1.4364 3.9992 1.6102 2.5915 1.4751 1.5687 1.4136 1.3137 1.5957 1.8269 1.5167 1.4165 1.9801 10.8611 9.4110 16.3520 5.2427 5.4637 5.4727 5.6348 6.1216 6.1920 6.1868 6.2534 6.2640 6.2763 6.3608 6.4813 6.5019 7.4815 7.5797 0.8358 0.3018 0.2291 2.3821 0.9536 2.0647 4.9086 2.0778 6.6638 0.3980 0.4765 2.5620 0.5780 3.5729 0.2440 8.1377 0.8174 1.4246 14.8088 2.2155 59.7244 15.8212 40.5834 66.9388 58.4835 5.1804 15.8682 14.1417 27.2493 5.2982 5.5770 3.4867 36.9188 28.7919 1.4906 3.6031 27.2429 50.4130 0.7168 52.3120 11.4292 90.1634 59.6851 7.6416 83.2357 5.2283 8.0353 4.7498 524.6633 0.0482 3.5971 35.1230 0.0390 4.7243 7.7332 6.1617 2.0819 2.2615 18.1046 8.9493 26.4746 28.1046 3.1281 11.7423 23.2173 97.4475 12.2614 12.5799 83.8922 2.7741 10.7702 234.7282 76.4170 18.7775 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