Gaussian 09 GINC-KIMIK2031 CBGUSER 000212227 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0572999999998 0 1 AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32349.inp" -scrdir="/scratch/" chk=000212227.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212227 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 14 15 15 15 17 17 18 18 18 19 19 19 11 12 7 9 16 6 16 29 17 8 20 21 15 22 23 11 12 13 14 16 13 14 24 25 26 27 28 18 19 30 31 32 33 34 35 1.7084 1.708 1.4731 1.3731 1.205 1.3774 1.4188 1.0243 1.3043 1.526 1.102 1.1018 1.5233 1.1102 1.1102 1.4067 1.4067 1.4003 1.4006 1.5093 1.396 1.3962 1.0926 1.0938 1.0964 1.0976 1.0965 1.4989 1.5003 1.0984 1.1043 1.0984 1.0988 1.0988 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 6 6 16 5 3 3 3 8 8 20 7 7 7 15 15 22 3 3 11 13 13 14 1 1 9 2 2 9 10 10 11 10 10 12 8 8 8 26 26 27 4 4 5 6 6 18 17 17 17 30 30 31 17 17 17 33 33 34 3 5 5 5 6 7 7 7 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 16 29 29 17 8 20 21 20 21 21 15 22 23 22 23 23 11 12 12 14 16 16 9 13 13 9 14 14 11 24 24 12 25 25 26 27 28 27 28 28 5 10 10 18 19 19 30 31 32 31 32 32 33 34 35 34 35 35 114.7272 118.0678 121.5788 120.3443 121.4919 102.3237 107.93 108.3821 113.2706 113.2256 111.103 110.9511 109.5046 109.5137 110.7885 110.7852 105.1325 119.9777 120.4528 119.3492 121.3734 119.926 118.6521 118.8202 120.5678 120.6114 118.8445 120.559 120.5946 119.027 120.7506 120.2177 119.0286 120.605 120.3626 111.9364 110.7881 111.9263 107.1175 107.7059 107.1098 125.2787 124.0639 110.6559 115.8458 127.2453 116.9089 111.0514 112.1262 111.0409 107.0418 108.3416 107.0291 111.7258 111.7046 112.1122 108.2513 106.3595 106.3685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 16 29 6 6 29 29 5 5 3 3 3 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 12 12 3 3 11 11 14 14 16 16 13 13 16 16 13 13 14 14 1 1 9 9 2 2 9 9 6 6 6 19 19 19 6 6 6 18 18 18 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 9 9 6 6 16 16 16 16 17 17 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 8 20 21 11 12 17 17 4 10 4 10 18 19 15 22 23 15 22 23 15 22 23 26 27 28 26 27 28 26 27 28 1 13 1 13 2 14 2 14 11 24 11 24 12 25 12 25 4 5 4 5 10 24 10 24 10 25 10 25 30 31 32 30 31 32 33 34 35 33 34 35 -178.3505 61.932 -58.4855 -94.6161 90.8114 -178.8477 0.0536 0.8871 -179.5459 -178.0283 1.5387 -179.8177 0.1396 -179.3568 -56.7545 58.039 -63.4457 59.1566 173.95 64.2193 -173.1783 -58.3849 60.5602 -179.9486 -60.4738 -61.2949 58.1963 177.6711 -177.5754 -58.0842 61.3906 6.3496 -173.3658 -179.018 1.2666 -6.2159 173.2771 179.1778 -1.3293 0.6054 -178.6188 178.0378 -1.1863 -0.667 178.6227 -178.1313 1.1584 -108.3171 72.1096 69.1849 -110.3884 179.3847 -1.3869 -0.9049 178.3235 -179.4872 1.2213 1.0286 -178.2629 119.7535 0.0516 -119.6268 -60.2084 -179.9103 60.4112 60.2 -61.2307 179.4862 -119.8431 118.7263 -0.5569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 9626 LenP2D= 29408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00429 0.00455 0.00458 0.00762 0.00782 0.00932 0.01258 0.01276 0.01535 0.01693 0.01716 0.02007 0.02058 0.02065 0.02095 0.02113 0.02115 0.02334 0.02369 0.03717 0.04474 0.04733 0.04922 0.05372 0.05507 0.05614 0.05663 0.07074 0.07240 0.07279 0.07365 0.08205 0.11092 0.12055 0.13368 0.14432 0.15303 0.15819 0.15996 0.16000 0.16002 0.16032 0.16042 0.16095 0.16137 0.16300 0.16543 0.18211 0.21264 0.21910 0.22839 0.23266 0.23367 0.23592 0.23718 0.24625 0.24994 0.25002 0.25032 0.25088 0.25158 0.25897 0.28702 0.29473 0.29875 0.30666 0.32327 0.32578 0.32593 0.32718 0.33210 0.33440 0.33468 0.33767 0.33850 0.33882 0.33893 0.33909 0.33986 0.34076 0.34168 0.34366 0.34412 0.34708 0.36161 0.36760 0.41505 0.41802 0.42771 0.44044 0.44550 0.45614 0.46295 0.47049 0.49812 0.51060 0.66530 0.95877 RFO step: Lambda=-1.32348443D-07. 1 2 0.00118925 0.00000071 0.00000041 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.43250 3.43115 2.83271 2.62891 2.38018 2.63962 2.65160 1.94213 2.49080 2.88721 2.09468 2.09356 2.91961 2.08932 2.08905 2.68206 2.68754 2.68032 2.67737 2.85806 2.65659 2.64837 2.06810 2.06670 2.09033 2.08649 2.09022 2.85391 2.87969 2.09283 2.08025 2.09283 2.09573 2.09615 2.08050 2.02608 2.09165 2.11321 2.07553 2.04986 1.86375 1.89106 1.90070 1.94832 1.94636 1.91177 1.94477 1.89828 1.89720 1.92651 1.92691 1.86818 2.11491 2.13223 2.03309 2.08592 2.15992 2.03671 2.06998 2.07586 2.13723 2.06649 2.08007 2.13652 2.08485 2.12595 2.07124 2.08851 2.07197 2.12257 1.94449 1.92973 1.94478 1.87968 1.88298 1.87945 2.16449 2.12444 1.99401 2.03108 2.18331 2.06879 1.93548 1.92139 1.93486 1.90212 1.86684 1.90194 1.95203 1.95023 1.93036 1.87906 1.87457 1.87394 -3.09208 1.09012 -0.98815 -1.72226 1.50472 -3.08521 -0.02480 0.08504 -3.08036 -2.97712 0.14066 -3.13442 0.00528 -3.13046 -1.00291 1.02539 -1.06659 1.06096 3.08927 1.07826 -3.07738 -1.04907 1.05011 3.13976 -1.05389 -1.06101 1.02863 3.11817 -3.12303 -1.03339 1.05615 0.06661 -3.05847 3.12745 0.00237 -0.06629 3.05896 -3.12627 -0.00102 0.02430 -3.06496 3.12611 0.03685 -0.02306 3.10068 -3.12763 -0.00389 -2.73116 0.43364 0.37169 -2.74670 -3.13916 -0.04826 -0.01414 3.07677 3.13663 0.01342 0.01150 -3.11171 2.10641 0.00002 -2.10573 -1.03341 -3.13980 1.03762 1.03830 -1.06970 3.12688 -2.10522 2.06996 -0.01664 0.00001 0.00001 0.00001 -0.00015 -0.00014 -0.00002 0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00001 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 0.00011 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00016 0.00005 -0.00027 -0.00018 -0.00003 0.00020 0.00000 -0.00010 0.00003 -0.00005 -0.00004 -0.00006 0.00002 0.00001 0.00015 -0.00001 0.00006 -0.00002 0.00001 -0.00012 0.00007 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00014 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00047 -0.00013 -0.00002 0.00009 0.00005 -0.00005 -0.00002 -0.00009 -0.00005 0.00003 0.00018 0.00008 -0.00006 0.00001 0.00003 0.00003 -0.00010 0.00003 0.00007 -0.00011 0.00006 -0.00010 0.00004 -0.00011 0.00002 0.00009 -0.00003 -0.00004 0.00007 -0.00005 -0.00029 0.00034 -0.00006 0.00011 -0.00005 0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00005 -0.00004 0.00014 -0.00009 0.00005 0.00000 -0.00006 0.00005 0.00004 0.00005 -0.00011 0.00011 -0.00015 0.00010 0.00011 0.00012 -0.00005 -0.00012 -0.00017 -0.00011 -0.00001 -0.00016 0.00038 0.00048 0.00075 0.00002 0.00047 0.00038 0.00119 0.00110 0.00037 0.00040 0.00026 0.00031 0.00017 0.00018 0.00023 0.00008 0.00039 0.00044 0.00030 0.00031 0.00028 0.00023 0.00031 0.00028 0.00024 0.00040 0.00037 0.00032 0.00027 0.00028 0.00018 0.00019 -0.00025 -0.00022 -0.00016 -0.00013 0.00000 -0.00006 -0.00005 -0.00010 0.00006 0.00016 0.00011 0.00020 0.00086 0.00095 0.00081 0.00090 -0.00012 -0.00008 -0.00013 -0.00010 0.00004 -0.00006 0.00001 -0.00010 -0.00008 0.00000 0.00013 -0.00010 -0.00003 0.00010 0.00009 0.00000 0.00007 0.00012 0.00003 0.00011 -0.00002 0.00001 -0.00001 -0.00018 -0.00005 -0.00002 0.00006 0.00001 0.00006 0.00000 0.00002 0.00000 0.00000 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1.86368 1.89099 1.90061 1.94832 1.94644 1.91190 1.94486 1.89817 1.89721 1.92655 1.92696 1.86809 2.11490 2.13239 2.03293 2.08596 2.15978 2.03680 2.06983 2.07592 2.13732 2.06644 2.08001 2.13663 2.08481 2.12562 2.07160 2.08846 2.07209 2.12250 1.94453 1.92976 1.94483 1.87965 1.88296 1.87938 2.16447 2.12468 1.99379 2.03115 2.18331 2.06872 1.93554 1.92142 1.93485 1.90204 1.86691 1.90185 1.95212 1.95031 1.93044 1.87898 1.87449 1.87383 -3.09187 1.09041 -0.98793 -1.72288 1.50435 -3.08451 -0.02505 0.08522 -3.08007 -2.97602 0.14188 -3.13393 0.00545 -3.12993 -1.00233 1.02581 -1.06618 1.06142 3.08957 1.07890 -3.07670 -1.04855 1.05059 3.14023 -1.05345 -1.06049 1.02915 3.11866 -3.12246 -1.03282 1.05668 0.06694 -3.05826 3.12757 0.00236 -0.06656 3.05880 -3.12630 -0.00095 0.02455 -3.06471 3.12623 0.03697 -0.02325 3.10065 -3.12769 -0.00380 -2.73057 0.43412 0.37215 -2.74635 -3.13944 -0.04855 -0.01429 3.07660 3.13676 0.01340 0.01153 -3.11184 2.10619 -0.00016 -2.10583 -1.03334 -3.13969 1.03782 1.03838 -1.06965 3.12696 -2.10547 2.06968 -0.01689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000021 0.005544 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 14 15 15 15 17 17 18 18 18 19 19 19 11 12 7 9 16 6 16 29 17 8 20 21 15 22 23 11 12 13 14 16 13 14 24 25 26 27 28 18 19 30 31 32 33 34 35 1.8164 1.8157 1.499 1.3912 1.2595 1.3968 1.4032 1.0277 1.3181 1.5278 1.1085 1.1079 1.545 1.1056 1.1055 1.4193 1.4222 1.4184 1.4168 1.5124 1.4058 1.4015 1.0944 1.0937 1.1062 1.1041 1.1061 1.5102 1.5239 1.1075 1.1008 1.1075 1.109 1.1092 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 6 6 16 5 3 3 3 8 8 20 7 7 7 15 15 22 3 3 11 13 13 14 1 1 9 2 2 9 10 10 11 10 10 12 8 8 8 26 26 27 4 4 5 6 6 18 17 17 17 30 30 31 17 17 17 33 33 34 3 5 5 5 6 7 7 7 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 16 29 29 17 8 20 21 20 21 21 15 22 23 22 23 23 11 12 12 14 16 16 9 13 13 9 14 14 11 24 24 12 25 25 26 27 28 27 28 28 5 10 10 18 19 19 30 31 32 31 32 32 33 34 35 34 35 35 116.0858 119.8425 121.0782 118.919 117.4483 106.7849 108.3496 108.9018 111.6305 111.5181 109.5364 111.4274 108.7634 108.7017 110.3807 110.4039 107.0387 121.1754 122.1679 116.4877 119.5145 123.7541 116.6947 118.6011 118.9381 122.4541 118.4009 119.179 122.4136 119.453 121.8077 118.6731 119.6628 118.715 121.614 111.4113 110.5656 111.4275 107.6978 107.887 107.6847 124.016 121.7214 114.2481 116.3721 125.0946 118.5332 110.8946 110.0875 110.8592 108.9832 106.9618 108.9729 111.843 111.7397 110.6017 107.6622 107.4051 107.3691 -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 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 9 9 9 7 7 16 29 6 6 29 29 5 5 3 3 3 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 12 12 3 3 11 11 14 14 16 16 13 13 16 16 13 13 14 14 1 1 9 9 2 2 9 9 6 6 6 19 19 19 6 6 6 18 18 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 7 7 7 9 9 6 6 16 16 16 16 17 17 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 8 20 21 11 12 17 17 4 10 4 10 18 19 15 22 23 15 22 23 15 22 23 26 27 28 26 27 28 26 27 28 1 13 1 13 2 14 2 14 11 24 11 24 12 25 12 25 4 5 4 5 10 24 10 24 10 25 10 25 30 31 32 30 31 32 33 34 35 33 34 -177.1631 62.4595 -56.6167 -98.6784 86.214 -176.7692 -1.4207 4.8727 -176.4916 -170.5762 8.0595 -179.5889 0.3025 -179.3624 -57.4627 58.7505 -61.1109 60.7888 177.0019 61.7797 -176.3206 -60.1074 60.1671 179.8949 -60.3833 -60.7916 58.9362 178.658 -178.9365 -59.2087 60.5131 3.8163 -175.2376 179.1898 0.1359 -3.7982 175.2653 -179.1219 -0.0584 1.3923 -175.6094 179.1131 2.1114 -1.3211 177.6561 -179.2 -0.2229 -156.4839 24.8456 21.296 -157.3745 -179.8608 -2.7648 -0.8099 176.286 179.7154 0.7688 0.6589 -178.2877 120.6886 0.0014 -120.6497 -59.2103 -179.8974 59.4515 59.4903 -61.2892 179.1573 -120.6205 118.6 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361491 0.000000 2.936218 2.946720 0.000000 6.029574 5.701350 6.376763 0.000000 5.625606 6.006527 6.366930 2.332352 0.000000 6.880058 7.233644 7.735303 2.772595 1.377409 0.000000 3.521830 3.467915 1.473066 7.374407 6.970620 8.344081 0.000000 4.411446 4.336573 2.336294 8.668158 8.437155 9.814021 1.526030 0.000000 2.685990 2.685896 1.373060 5.053430 5.009265 6.372664 2.397359 3.623118 0.000000 3.991739 3.991652 4.160925 2.401551 2.408680 3.696082 5.029659 6.386675 2.791875 0.000000 1.708422 3.992145 2.407134 4.624903 4.376983 5.709539 3.284045 4.505439 1.406702 2.409724 0.000000 3.992307 1.707983 2.412839 4.433238 4.600475 5.904176 3.257050 4.471805 1.406659 2.410137 2.428414 0.000000 2.700611 4.515058 3.682018 3.397295 3.095282 4.381058 4.542470 5.847713 2.434659 1.400317 1.396000 2.807246 0.000000 4.515221 2.700269 3.685770 3.129023 3.405823 4.633336 4.523283 5.821947 2.434593 1.400572 2.806984 1.396201 2.442251 0.000000 5.474209 5.385808 3.725297 9.882619 9.400504 10.763033 2.512285 1.523286 4.883378 7.538576 5.694197 5.654957 7.000281 6.968683 0.000000 5.217823 5.200420 5.667674 1.205011 1.418793 2.397759 6.517083 7.892707 4.300466 1.509303 3.795408 3.785062 2.519455 2.503352 9.018821 0.000000 7.591359 8.156284 8.590502 4.076437 2.339979 1.304322 9.035251 10.538489 7.260439 4.747656 6.555919 6.856082 5.289540 5.659637 11.360786 3.608525 0.000000 8.978613 9.469965 10.023167 4.936701 3.679139 2.377525 10.514753 12.013496 8.676857 6.061809 7.961573 8.215230 6.648379 6.952020 12.854132 4.764934 1.498915 0.000000 7.428565 8.269894 8.501667 5.109724 2.931926 2.514110 8.711931 10.227096 7.259566 5.124677 6.551465 6.992487 5.459605 5.985121 10.876792 4.349212 1.500273 2.555982 0.000000 2.996031 4.280323 2.093751 7.417730 6.735251 8.091009 1.101990 2.207242 2.668405 5.022957 3.095347 3.715643 4.325329 4.791913 2.835734 6.459118 8.674635 10.168139 8.225842 0.000000 4.316392 2.914763 2.099403 7.291995 6.814720 8.162571 1.101785 2.206535 2.649676 4.990817 3.719786 3.039476 4.783051 4.272931 2.841132 6.419837 8.817441 10.287176 8.470103 1.817311 0.000000 4.043995 5.016370 2.530597 8.836554 8.692841 10.064569 2.166246 1.110195 3.845871 6.600219 4.484589 4.909068 5.876950 6.208867 2.180223 8.101012 10.819277 12.282803 10.548156 2.544059 3.107874 0.000000 5.075429 3.958410 2.541931 8.739708 8.755081 10.122785 2.166330 1.110150 3.838455 6.580790 4.927910 4.439687 6.215772 5.834174 2.180147 8.074769 10.931833 12.379965 10.733664 3.108991 2.538601 1.763079 0.000000 2.863758 5.607574 4.564341 3.549327 3.059897 4.169734 5.370961 6.634897 3.424857 2.172396 2.162860 3.899768 1.092620 3.432603 7.744281 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AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569507 0.000000 3.037414 3.056746 0.000000 6.455928 5.397728 6.464823 0.000000 5.493717 6.461126 6.526159 2.352169 0.000000 6.805699 7.657975 7.908634 2.809503 1.396825 0.000000 3.731190 3.531493 1.499004 7.356280 7.296851 8.683181 0.000000 4.634977 4.434262 2.429833 8.737540 8.743901 10.135810 1.527848 0.000000 2.789607 2.788505 1.391159 5.111393 5.159732 6.535670 2.452807 3.723430 0.000000 4.107528 4.106013 4.254304 2.424264 2.449371 3.754993 5.143311 6.543819 2.865152 0.000000 1.816400 4.091609 2.448242 4.841911 4.315420 5.698094 3.396577 4.656305 1.419287 2.439047 0.000000 4.094831 1.815686 2.462649 4.240699 4.859929 6.147052 3.306010 4.574212 1.422187 2.436540 2.416094 0.000000 2.783291 4.624885 3.743294 3.692359 2.926626 4.299614 4.656073 5.999899 2.476300 1.418367 1.405807 2.809318 0.000000 4.624060 2.782441 3.749028 2.850541 3.695288 4.890326 4.585213 5.931218 2.474558 1.416805 2.807770 1.401455 2.449303 0.000000 5.736895 5.446660 3.825206 9.838764 9.759816 11.139469 2.538897 1.544989 4.978963 7.665674 5.850741 5.732219 7.143911 7.041360 0.000000 5.366054 5.265991 5.763882 1.259536 1.403168 2.422942 6.623570 8.043782 4.375497 1.512422 3.854895 3.792437 2.585155 2.493995 9.128510 0.000000 7.247496 8.753532 8.723708 4.119910 2.320724 1.318073 9.418193 10.871451 7.389890 4.766748 6.400238 7.168191 5.034478 5.995821 11.808412 3.605064 0.000000 8.728150 10.043727 10.186824 5.055242 3.695019 2.405518 10.899468 12.358322 8.837691 6.129868 7.878891 8.529180 6.497500 7.286168 13.296295 4.827515 1.510222 0.000000 6.644816 9.003237 8.506918 5.074878 2.838068 2.523697 9.080184 10.501222 7.269039 5.020200 6.125938 7.314787 4.895457 6.340051 11.349977 4.239054 1.523865 2.607972 0.000000 3.267896 4.346952 2.126467 7.459984 7.057601 8.437919 1.108455 2.193522 2.739054 5.149066 3.249602 3.760847 4.470050 4.855438 2.820031 6.586160 9.038082 10.536581 8.540827 0.000000 4.533727 2.947102 2.133149 7.111057 7.265349 8.614504 1.107863 2.191663 2.705087 5.090660 3.823740 3.080801 4.889102 4.320286 2.823464 6.497283 9.411844 10.857000 9.180790 1.810343 0.000000 4.251179 5.150465 2.627732 9.072069 8.914634 10.309946 2.154861 1.105620 3.961782 6.791218 4.654426 5.036449 6.054578 6.352893 2.190696 8.301685 10.985973 12.483352 10.536620 2.521588 3.091111 0.000000 5.272144 4.063974 2.637618 8.793602 9.077131 10.452363 2.153957 1.105479 3.941273 6.748884 5.066749 4.562120 6.366093 5.962441 2.190886 8.233331 11.289479 12.749635 11.051486 3.092142 2.514157 1.777850 0.000000 2.880052 5.717116 4.601159 4.053170 2.689643 3.948375 5.480877 6.775138 3.449789 2.201304 2.156470 3.902021 1.094390 3.453248 7.889630 2.854655 4.460263 5.925243 4.140225 5.147337 5.814193 6.706148 7.222920 0.000000 5.717142 2.933812 4.641794 2.511944 3.984550 4.969130 5.400761 6.701837 3.469270 2.166178 3.901058 2.183351 3.432811 1.093651 7.754812 2.650845 6.172210 7.323477 6.735922 5.753573 4.972344 7.216547 6.622794 4.351738 0.000000 5.519903 6.059287 4.171263 9.999460 9.667966 11.036274 2.812631 2.204166 5.197533 7.751415 5.845296 6.075361 7.107010 7.295612 1.106155 9.185527 11.594115 13.088024 11.007226 2.641181 3.200453 2.557305 3.117091 7.746168 8.077300 0.000000 6.512088 6.239391 4.618582 10.810634 10.772513 12.159345 3.498145 2.191925 5.874515 8.638163 6.752573 6.643122 8.087508 7.990621 1.104121 10.119208 12.835874 14.328640 12.367819 3.828692 3.831428 2.531741 2.533749 8.815965 8.692360 1.784720 0.000000 6.346374 5.164278 4.179398 9.749415 9.822505 11.173910 2.814557 2.204325 5.184469 7.717441 6.183306 5.688895 7.378828 6.959441 1.106098 9.126904 11.887555 13.347552 11.507667 3.196466 2.647465 3.117060 2.556027 8.203256 7.551569 1.788468 1.784524 0.000000 4.833284 6.567093 6.208501 3.246071 1.027731 2.118831 6.885089 8.326590 4.904389 2.571231 3.886757 4.864485 2.567274 3.909452 9.284235 2.102336 2.551511 4.053396 2.460398 6.510386 6.944478 8.438420 8.771351 2.113417 4.420097 9.094433 10.299321 9.409617 0.000000 9.014624 10.771268 10.706720 5.810077 4.347125 3.148925 11.481582 12.901541 9.388268 6.757129 8.331783 9.189771 6.968466 7.991135 13.882214 5.522779 2.168018 1.107480 2.894471 11.090912 11.528920 12.940757 13.311377 6.268047 8.104330 13.649925 14.889917 14.007507 4.606025 0.000000 9.175131 9.946163 10.378251 4.706876 3.874230 2.478158 11.152913 12.611755 9.001897 6.186643 8.159635 8.539937 6.756486 7.221316 13.596656 4.757471 2.152801 1.100820 3.531843 10.891464 11.047797 12.784496 12.915407 6.308781 7.109804 13.471377 14.625600 13.600188 4.472009 1.797628 0.000000 9.316845 10.585990 10.765160 5.742002 4.350119 3.148319 11.355656 12.841002 9.424950 6.767814 8.487424 9.107499 7.139152 7.879226 13.680424 5.502946 2.167573 1.107480 2.895653 10.934323 11.261712 13.009688 13.279790 6.591310 7.892530 13.417788 14.736157 13.685380 4.602863 1.780072 1.797512 0.000000 6.329414 8.549465 8.059440 5.090787 2.867903 2.890446 8.474059 9.919565 6.852570 4.776882 5.779472 6.906779 4.645852 6.008813 10.658917 4.172432 2.193089 3.357922 1.109013 7.880979 8.516510 10.021027 10.517342 4.020819 6.431879 10.273975 11.700138 10.765383 2.297596 3.850676 4.204804 3.417712 0.000000 5.904988 8.806747 8.012050 5.184942 2.885180 2.899431 8.673946 10.029200 6.832836 4.789617 5.579395 7.044407 4.409653 6.182376 10.948425 4.220859 2.191969 3.344493 1.109234 8.128926 8.898770 9.962011 10.588191 3.496144 6.715179 10.606900 11.924646 11.203962 2.333914 3.393897 4.194035 3.840060 1.790748 0.000000 7.519854 10.089094 9.524815 6.086841 3.913140 3.401688 10.054076 11.460440 8.316705 6.120402 7.140769 8.401260 5.950671 7.436895 12.261843 5.314445 2.171388 2.649328 1.100952 9.456977 10.172649 11.467050 12.052318 5.144240 7.817229 11.860161 13.276022 12.433996 3.556777 2.678633 3.724007 2.669797 1.781138 1.780906 0.000000 0.5483716 0.1251366 0.1071724 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 9510 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1683.40805645822 -1683.26609410286 0.141962355364 -1683.64308472612 -0.376990623264 -1683.64590946231 -0.002824736189 -1683.77481038162 -0.128900919308 -1683.82805133790 -0.053240956278 -1683.83022553760 -0.002174199704 -1683.83123789854 -0.001012360943 -1683.83134826003 -0.000110361486 -1683.83135171595 -0.000003455920 -1683.83135367805 -0.000001962098 -1683.83135352725 0.000000150800 -1683.83135385436 -0.000000327108 -1683.83135393738 -0.000000083020 -1683.83135396249 -0.000000025115 -1683.83135396429 -0.000000001801 -1683.83135396447 -0.000000000177 -1683.83135396446 0.000000000012 -1683.83135396450 -0.000000000044 -1683.83135396 19 1.678677884881e+03 -7.220246460228e+03 2.231158746234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44496441e-02 -2.16612433e+00 -1.64024917e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020694456 -0.036981981 0.027689152 -0.027882026 0.030708539 -0.029215819 -0.004273342 0.004486804 0.005516175 0.030300610 0.058352112 0.030840282 0.001265650 0.001083853 0.001998096 0.005306616 0.010266590 0.006834926 -0.010443661 0.005949132 0.009117293 -0.002910450 -0.000179669 -0.000072192 0.004236354 0.002408396 0.004454052 0.009286281 0.002649929 -0.000039564 0.016822776 0.026834331 -0.019088912 0.023513455 -0.020557568 0.020694391 0.005447265 -0.006177297 0.002423472 0.002622210 0.006720649 -0.004035139 -0.008490231 -0.002106827 -0.001825025 -0.027237814 -0.060220865 -0.032861887 0.007762921 0.002346789 0.001291718 0.007830648 0.008889321 0.005270637 -0.003409062 -0.007512350 -0.004754558 -0.001423774 -0.004985396 -0.002861429 -0.001504959 -0.001634667 -0.005112158 0.003220360 -0.001301513 -0.002727618 0.003317725 -0.002077821 -0.002033216 0.000623356 -0.000863520 0.000556209 0.000299492 -0.000024073 0.000026346 0.002159950 -0.005998514 0.000683586 -0.004903644 0.000067571 0.000553745 0.001501523 0.001978711 -0.005873561 -0.005803777 -0.001707163 -0.001233655 0.002960914 -0.006047006 0.000116532 -0.004476498 -0.000578079 -0.000218721 0.002858573 -0.002355676 -0.005649079 -0.005512493 0.001080990 -0.004133055 -0.005232609 -0.003636347 0.003033932 0.002862118 0.001122617 0.000635044 0.060220865 0.013896871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1683.85628026108 -1683.85631151186 -0.000031250781 -1683.85631100278 0.000000509081 -1683.85631179909 -0.000000796317 -1683.85631187628 -0.000000077188 -1683.85631188810 -0.000000011818 -1683.85631189016 -0.000000002061 -1683.85631189024 -0.000000000079 -1683.85631189024 0.000000000003 -1683.85631189 9 1.677601704170e+03 -7.164688112411e+03 2.204001101634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97480 1.00997 1.09155 0.92572 1.80195 1.78530 1.80004 0.22715 0.22873 0.22792 0.91551 0.70077 0.88454 0.92582 0.63135 0.92321 0.74384 1.22401 0.97484 1.00990 1.09211 0.92526 1.79404 1.79188 1.80135 0.22779 0.22816 0.22773 0.81451 0.78516 0.90210 0.78086 0.74512 0.94636 1.13233 0.85939 0.94191 0.91443 0.98567 1.33822 1.10687 0.19578 0.43226 0.35362 1.13254 0.85915 0.97814 0.85752 1.29985 1.05128 1.01792 0.42671 0.23146 0.36649 1.15921 0.83106 0.83128 0.73955 0.91278 0.99679 1.17627 0.12935 0.18403 0.47730 1.15998 0.83004 0.91049 0.77165 0.81943 1.14870 0.88268 -0.04319 0.20095 0.26390 1.17449 0.81411 0.75033 0.62604 0.85134 0.94042 0.76781 0.05989 0.17082 0.09271 1.17427 0.81429 0.72687 0.60613 0.84332 0.93374 0.89143 0.05880 0.19986 0.12828 1.17437 0.81393 0.76649 0.25643 0.80296 0.90773 0.83770 -0.02645 -0.21095 0.12396 1.17436 0.81392 0.75412 0.47562 0.90119 0.89924 0.80485 -0.06289 -0.24339 0.16107 1.17447 0.81385 0.74072 0.72602 0.93658 0.77541 0.83082 0.05672 0.00870 0.22592 1.17447 0.81385 0.74080 0.72762 0.87972 0.82628 0.83874 0.04323 -0.01802 0.24143 1.17434 0.81399 0.74741 0.54726 0.91107 0.91149 0.80597 0.12515 0.11752 0.21429 1.17436 0.81396 0.75194 0.56392 0.89774 0.94443 0.77919 0.07053 0.19349 0.20313 1.17425 0.81441 0.72403 0.68564 0.90279 0.91473 0.88650 0.20048 0.20595 0.16761 1.17449 0.81405 0.78917 0.22421 0.89546 0.84983 0.75350 0.11532 0.04181 0.16978 1.17446 0.81426 0.77338 0.32744 0.90504 0.86053 0.76516 -0.06990 0.05852 0.20895 1.17421 0.81432 0.72700 0.71590 0.86140 0.94991 0.91985 0.13726 0.25692 0.20532 1.17419 0.81434 0.72336 0.71506 0.93356 0.88231 0.92064 0.25790 0.16549 0.20698 0.51461 0.27505 0.51378 0.27166 0.51152 0.26687 0.51141 0.26492 0.51190 0.23851 0.50324 0.19501 0.51033 0.27934 0.51037 0.26114 0.51024 0.27732 0.49601 0.18796 0.50647 0.26588 0.50601 0.22765 0.50648 0.26571 0.50448 0.25564 0.50419 0.25722 0.50826 0.23437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.022175 -0.015007 -0.260479 -0.221068 -0.437622 0.055369 -0.247963 -0.376994 0.553819 0.321905 -0.289200 -0.268120 -0.368483 -0.392688 -0.676379 0.172378 0.182170 -0.762079 -0.793834 0.210344 0.214560 0.221609 0.223671 0.249591 0.301746 0.210334 0.228488 0.212441 0.316029 0.227655 0.266335 0.227810 0.239887 0.238582 0.257369 0.00000 1.91733648e-01 -2.35630577e+00 -9.85419922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4873 -5.9891 -2.5047 6.5100 -106.4879 -131.3086 -127.7096 -18.3057 3.6792 1.9559 15.3474 -9.4732 -5.8742 -18.3057 3.6792 1.9559 130.8090 15.3633 26.0230 31.8010 -92.6465 -33.4724 39.0073 12.2597 4.3387 2.5119 -9238.2808 -1991.1793 -505.6054 -197.0429 -3.0553 11.9257 98.7284 10.3121 108.2734 -2055.9704 -1840.7604 -408.4698 71.7902 -1.1378 18.2244 0 -1683.8563119 9.87E-9 4.269E-5 11.4104466,-7.0430899,-4.3673568,-13.6098137,2.7354231,1.4541621 C01 [X(C13H16Cl2N2O2)] 0.1917336 -2.3563058 -0.9854199 @ -0.000012019 -0.000005757 0.000002210 -0.000011186 0.000004994 -0.000010341 0.000176537 0.000024490 -0.000070560 -0.000026166 -0.000139734 -0.000001732 0.000055214 -0.000065365 0.000032043 -0.000028689 -0.000011645 -0.000016516 -0.000037582 -0.000012123 0.000000915 -0.000017180 -0.000007059 -0.000015874 -0.000217081 0.000002502 0.000043706 0.000028531 0.000008500 -0.000022514 0.000097263 0.000003263 0.000000127 0.000026527 -0.000013256 0.000004165 -0.000056123 -0.000049895 0.000019317 0.000017904 0.000003331 0.000014166 0.000012033 -0.000001905 0.000020834 -0.000032562 0.000220547 -0.000019127 -0.000001732 0.000016043 -0.000014070 0.000005361 -0.000016414 0.000012565 0.000016662 0.000029187 0.000004834 0.000000986 0.000000708 0.000008315 0.000006802 0.000000008 0.000011021 0.000008774 0.000003083 0.000006753 0.000001235 -0.000005408 0.000004218 0.000020903 0.000023658 0.000002610 -0.000006518 0.000001479 -0.000006265 -0.000003837 -0.000004743 0.000002476 -0.000004503 -0.000002239 -0.000002310 -0.000003029 -0.000007826 -0.000004189 -0.000007981 0.000000873 -0.000008422 0.000003812 0.000008648 0.000001302 0.000003069 0.000004356 -0.000002228 -0.000006316 0.000004083 -0.000000207 -0.000005119 -0.000010717 -0.000002063 -0.000003640 -0.000001597 0.000004072 -0.000000348 -0.000004069 0.000000770 287.0572999999998 AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000212227 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20138.inp" -scrdir="/scratch/" chk=000212227-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 000212227 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000053 0.085725 0.028579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.2289916135 238 544 238 79 79 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569507 0.000000 3.037414 3.056746 0.000000 6.455928 5.397727 6.464823 0.000000 5.493717 6.461126 6.526158 2.352169 0.000000 6.805700 7.657975 7.908634 2.809503 1.396826 0.000000 3.731189 3.531493 1.499004 7.356280 7.296851 8.683181 0.000000 4.634977 4.434263 2.429833 8.737541 8.743902 10.135811 1.527849 0.000000 2.789607 2.788506 1.391158 5.111392 5.159732 6.535670 2.452808 3.723431 0.000000 4.107528 4.106013 4.254304 2.424264 2.449372 3.754994 5.143311 6.543819 2.865152 0.000000 1.816400 4.091609 2.448242 4.841910 4.315420 5.698094 3.396577 4.656306 1.419287 2.439046 0.000000 4.094830 1.815687 2.462648 4.240699 4.859929 6.147052 3.306010 4.574212 1.422186 2.436540 2.416093 0.000000 2.783291 4.624886 3.743294 3.692359 2.926626 4.299614 4.656074 5.999900 2.476300 1.418367 1.405807 2.809318 0.000000 4.624060 2.782441 3.749027 2.850541 3.695289 4.890327 4.585213 5.931218 2.474558 1.416806 2.807770 1.401455 2.449304 0.000000 5.736896 5.446660 3.825206 9.838764 9.759816 11.139470 2.538897 1.544988 4.978963 7.665674 5.850742 5.732219 7.143911 7.041360 0.000000 5.366054 5.265991 5.763882 1.259535 1.403169 2.422942 6.623570 8.043783 4.375497 1.512423 3.854895 3.792437 2.585155 2.493995 9.128510 0.000000 7.247496 8.753532 8.723708 4.119910 2.320724 1.318073 9.418193 10.871452 7.389890 4.766749 6.400237 7.168191 5.034478 5.995822 11.808412 3.605064 0.000000 8.728150 10.043727 10.186823 5.055242 3.695018 2.405517 10.899467 12.358322 8.837691 6.129868 7.878890 8.529180 6.497499 7.286168 13.296295 4.827515 1.510221 0.000000 6.644816 9.003237 8.506918 5.074878 2.838068 2.523697 9.080184 10.501223 7.269039 5.020201 6.125938 7.314787 4.895457 6.340052 11.349978 4.239055 1.523865 2.607971 0.000000 3.267896 4.346952 2.126466 7.459983 7.057600 8.437919 1.108454 2.193523 2.739054 5.149065 3.249602 3.760846 4.470050 4.855438 2.820032 6.586160 9.038081 10.536580 8.540827 0.000000 4.533726 2.947102 2.133149 7.111057 7.265349 8.614504 1.107863 2.191664 2.705087 5.090660 3.823740 3.080801 4.889102 4.320285 2.823465 6.497283 9.411844 10.857000 9.180790 1.810343 0.000000 4.251179 5.150465 2.627731 9.072069 8.914634 10.309946 2.154861 1.105619 3.961782 6.791217 4.654426 5.036448 6.054578 6.352892 2.190695 8.301685 10.985973 12.483351 10.536620 2.521588 3.091110 0.000000 5.272144 4.063973 2.637618 8.793602 9.077130 10.452363 2.153957 1.105479 3.941273 6.748883 5.066749 4.562120 6.366093 5.962440 2.190886 8.233331 11.289479 12.749634 11.051486 3.092142 2.514157 1.777851 0.000000 2.880052 5.717116 4.601159 4.053169 2.689642 3.948375 5.480877 6.775139 3.449789 2.201304 2.156470 3.902021 1.094390 3.453249 7.889630 2.854655 4.460263 5.925242 4.140226 5.147337 5.814193 6.706148 7.222921 0.000000 5.717143 2.933812 4.641795 2.511943 3.984550 4.969130 5.400761 6.701837 3.469270 2.166178 3.901058 2.183351 3.432811 1.093651 7.754813 2.650845 6.172210 7.323477 6.735922 5.753573 4.972344 7.216547 6.622794 4.351738 0.000000 5.519903 6.059287 4.171263 9.999460 9.667965 11.036275 2.812631 2.204165 5.197533 7.751415 5.845296 6.075360 7.107010 7.295612 1.106155 9.185527 11.594115 13.088023 11.007227 2.641181 3.200453 2.557304 3.117090 7.746168 8.077300 0.000000 6.512088 6.239392 4.618582 10.810633 10.772513 12.159346 3.498145 2.191925 5.874516 8.638163 6.752573 6.643122 8.087508 7.990621 1.104121 10.119208 12.835874 14.328640 12.367819 3.828693 3.831428 2.531741 2.533749 8.815966 8.692361 1.784719 0.000000 6.346374 5.164279 4.179399 9.749414 9.822505 11.173910 2.814557 2.204326 5.184469 7.717441 6.183307 5.688895 7.378828 6.959441 1.106099 9.126904 11.887555 13.347552 11.507667 3.196466 2.647465 3.117060 2.556027 8.203256 7.551569 1.788468 1.784524 0.000000 4.833284 6.567093 6.208501 3.246070 1.027731 2.118831 6.885089 8.326591 4.904389 2.571232 3.886757 4.864485 2.567274 3.909453 9.284235 2.102336 2.551511 4.053396 2.460398 6.510386 6.944478 8.438419 8.771351 2.113416 4.420097 9.094433 10.299321 9.409616 0.000000 9.014623 10.771267 10.706720 5.810077 4.347124 3.148924 11.481581 12.901541 9.388267 6.757129 8.331782 9.189770 6.968465 7.991135 13.882214 5.522778 2.168018 1.107480 2.894471 11.090911 11.528919 12.940756 13.311376 6.268047 8.104329 13.649925 14.889917 14.007507 4.606024 0.000000 9.175130 9.946162 10.378251 4.706875 3.874229 2.478157 11.152912 12.611755 9.001896 6.186643 8.159635 8.539937 6.756485 7.221316 13.596656 4.757470 2.152800 1.100820 3.531843 10.891463 11.047796 12.784495 12.915406 6.308780 7.109804 13.471377 14.625600 13.600188 4.472008 1.797627 0.000000 9.316845 10.585991 10.765160 5.742002 4.350119 3.148319 11.355657 12.841003 9.424950 6.767814 8.487424 9.107500 7.139152 7.879227 13.680425 5.502946 2.167573 1.107480 2.895653 10.934324 11.261712 13.009688 13.279790 6.591310 7.892530 13.417788 14.736157 13.685380 4.602863 1.780071 1.797511 0.000000 6.329414 8.549465 8.059440 5.090787 2.867903 2.890446 8.474058 9.919565 6.852570 4.776882 5.779472 6.906779 4.645852 6.008813 10.658917 4.172432 2.193089 3.357922 1.109013 7.880979 8.516510 10.021026 10.517342 4.020819 6.431879 10.273975 11.700138 10.765382 2.297596 3.850676 4.204803 3.417713 0.000000 5.904988 8.806747 8.012050 5.184941 2.885179 2.899431 8.673946 10.029201 6.832836 4.789617 5.579395 7.044407 4.409653 6.182377 10.948426 4.220859 2.191968 3.344492 1.109234 8.128926 8.898770 9.962011 10.588191 3.496144 6.715179 10.606901 11.924647 11.203962 2.333914 3.393896 4.194034 3.840060 1.790749 0.000000 7.519854 10.089094 9.524815 6.086841 3.913140 3.401688 10.054076 11.460440 8.316705 6.120402 7.140769 8.401260 5.950671 7.436895 12.261844 5.314445 2.171388 2.649327 1.100952 9.456977 10.172649 11.467049 12.052318 5.144240 7.817229 11.860161 13.276022 12.433996 3.556777 2.678632 3.724007 2.669797 1.781138 1.780906 0.000000 C13H16Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:15,18,19,8,7,13,14,17,10,11,12,9,16,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:35ClClOO1NN2CCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3;;s1s9;s2s9;s10s11;s10s12;s8;s4s5s10;s6;s17;s17;s7;s7;s8;s8;s13;s14;s15;s15;s15;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5483715 0.1251366 0.1071724 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= 11935 NPrTT= 59098 LenC2= 9510 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1683.45340037484 -1682.77187899550 0.681521379343 -1683.39425819277 -0.622379197272 -1683.82471333790 -0.430455145125 -1683.82426712162 0.000446216281 -1683.85419641708 -0.029929295462 -1683.85583159118 -0.001635174100 -1683.85614579166 -0.000314200478 -1683.85619099503 -0.000045203370 -1683.85620053616 -0.000009541136 -1683.85620427446 -0.000003738292 -1683.85621934246 -0.000015068000 -1683.85621883357 0.000000508885 -1683.85621944509 -0.000000611522 -1683.85621962327 -0.000000178178 -1683.85621965655 -0.000000033280 -1683.85621965898 -0.000000002429 -1683.85621965905 -0.000000000071 -1683.85621965905 -0.000000000003 -1683.85621965906 -0.000000000004 -1683.85621966 20 1.677602126815e+03 -7.164688962027e+03 2.204001623939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295880. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.18D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.79D+02 2.46D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.00D-01 8.80D-02. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.97D-04 2.59D-03. 77 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 9.25D-08 2.79D-05. 14 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.19D-11 3.13D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.04D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.132 14.002 199.936 -4.403 1.637 104.856 453.298 33.438 421.613 -15.761 5.038 168.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2306.300S 2017-11-18T21:03:56.000+01:00 -100.72063 -100.71746 -18.79411 -18.74521 -14.06905 -14.04095 -10.01647 -9.99835 -9.98963 -9.98725 -9.96136 -9.95857 -9.94943 -9.94651 -9.93643 -9.92375 -9.90290 -9.90202 -9.89408 -9.19945 -9.19629 -7.02550 -7.02233 -7.01151 -7.01083 -7.00838 -7.00765 -0.97595 -0.96994 -0.92323 -0.83548 -0.80566 -0.79780 -0.76796 -0.72897 -0.70481 -0.68874 -0.68480 -0.65460 -0.63016 -0.59170 -0.57204 -0.55128 -0.54304 -0.53829 -0.49466 -0.47755 -0.46510 -0.45116 -0.43096 -0.42373 -0.42143 -0.41245 -0.40734 -0.40326 -0.39108 -0.38939 -0.37373 -0.36972 -0.36839 -0.36367 -0.35636 -0.34703 -0.33799 -0.33522 -0.32712 -0.32677 -0.31273 -0.30238 -0.29910 -0.28653 -0.28429 -0.27826 -0.24241 -0.23963 -0.23546 -0.23305 -0.21530 -0.21203 -0.09426 -0.06884 -0.05169 -0.04586 -0.00815 0.00209 0.02981 0.04049 0.07632 0.08245 0.09067 0.09543 0.10668 0.11349 0.11516 0.11952 0.12805 0.13268 0.13851 0.14160 0.14500 0.15317 0.15617 0.16840 0.17343 0.18131 0.18301 0.18677 0.19340 0.19669 0.20242 0.21220 0.21731 0.22623 0.23074 0.24044 0.25028 0.25530 0.25808 0.27029 0.27596 0.28042 0.28227 0.28994 0.29133 0.29991 0.30464 0.32114 0.32269 0.32537 0.32737 0.33119 0.34644 0.35099 0.35474 0.36455 0.37125 0.37844 0.38234 0.38832 0.40298 0.41629 0.42135 0.42361 0.43584 0.44215 0.44988 0.45357 0.46395 0.48486 0.50760 0.50975 0.51259 0.52599 0.53345 0.55885 0.57217 0.58941 0.61559 0.61583 0.61866 0.63712 0.64969 0.67170 0.67935 0.69586 0.69689 0.70631 0.73021 0.75573 0.77314 0.81279 0.83527 0.83911 0.85468 0.86522 0.87270 0.88106 0.89277 0.89629 0.91785 0.93377 0.94819 0.96242 0.97619 0.99482 1.00765 1.01191 1.02230 1.03739 1.05370 1.06015 1.06905 1.07571 1.08676 1.09230 1.09972 1.13544 1.13871 1.14727 1.16761 1.17980 1.19655 1.24433 1.27420 1.29199 1.34207 1.35537 1.38405 1.42386 1.68274 1.75337 5.86667 5.87224 5.89117 5.90109 5.90653 5.91909 8.78131 8.85647 22.24229 22.41032 22.47514 22.49173 22.53602 22.57272 22.58965 22.59553 22.62393 22.63160 22.64258 22.67761 22.76073 31.44478 31.50078 41.54859 41.55242 217.67998 217.76769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.022125 -0.015001 -0.260532 -0.221116 -0.437567 0.055335 -0.247945 -0.376957 0.554047 0.322276 -0.289459 -0.268235 -0.368587 -0.392657 -0.676380 0.172387 0.182170 -0.762014 -0.793869 0.210321 0.214564 0.221602 0.223658 0.249574 0.301689 0.210321 0.228480 0.212442 0.315997 0.227639 0.266329 0.227787 0.239879 0.238582 0.257363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N N C C C C C C C C C C C C C -0.022125 -0.015001 -0.260532 -0.221116 -0.121571 0.055335 0.176941 0.068303 0.554047 0.322276 -0.289459 -0.268235 -0.119012 -0.090967 -0.025137 0.172387 0.182170 -0.040259 -0.058045 0.00000 -2.51609644e-01 -2.17142438e+00 1.33500998e+00 3.05132383e+02 1.40016541e+01 1.99936203e+02 -4.40326267e+00 1.63674197e+00 1.04855714e+02 -13.1764 -8.2197 -2.4976 0.0013 0.0023 0.0029 7.9510 21.7593 28.1558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.0468 21.7102 28.0385 42.1270 47.9258 54.3442 90.9145 98.9796 116.2944 134.4162 145.0262 149.8041 167.4556 191.4978 199.6104 208.9428 218.4714 248.3394 262.4865 285.1220 307.6891 332.7238 339.5317 389.1275 403.4833 420.1214 461.8279 478.0527 504.6952 537.9708 558.3843 590.6740 605.7786 660.2632 722.2407 737.9422 754.5727 760.9642 774.8913 824.9778 866.7200 883.9356 891.1678 917.1948 919.9088 941.7051 952.9671 958.2316 989.4256 1044.9397 1052.9234 1078.7229 1084.2986 1132.6649 1135.0392 1136.0523 1185.3428 1218.6802 1224.8438 1244.8251 1281.2571 1282.3028 1308.0671 1342.5716 1369.8054 1379.3933 1384.7123 1394.0569 1394.8806 1436.6365 1449.9012 1460.9592 1462.1261 1472.4677 1478.7905 1479.1670 1480.9499 1489.4649 1502.2368 1536.6532 1590.6749 1606.9609 1623.1727 2958.9841 2971.0967 2971.9385 2979.6056 3007.9636 3031.8374 3031.9151 3044.1849 3057.3493 3084.4474 3085.0482 3104.9670 3119.0330 3151.1235 3172.6729 3431.1596 3.8123 5.2505 3.6607 1.6613 5.1487 5.1318 4.0048 2.6743 5.4337 1.1750 4.8200 5.6342 14.6449 1.1630 4.5395 4.3096 1.1484 5.3253 5.6355 4.9176 5.4841 3.8844 9.4918 3.4393 5.0934 5.3587 4.1176 2.3699 5.0426 6.3922 4.1382 1.5900 4.6626 8.5087 7.3313 4.1910 9.6780 1.0918 5.8738 4.8905 1.5341 1.1714 2.1193 1.4610 4.1943 4.2213 1.2676 1.4291 4.2187 3.1855 2.9085 1.6555 2.3899 1.5038 2.0744 2.6047 1.6889 2.0106 1.3102 5.4970 3.6408 1.1092 1.3775 4.7251 1.4954 1.3042 4.2486 1.2138 1.2469 1.7025 1.5539 1.1733 1.0483 1.0845 1.0696 1.0477 1.0415 1.0893 1.4803 8.8605 7.2544 6.6949 9.0805 1.0398 1.0384 1.0551 1.0367 1.0599 1.1061 1.0974 1.0971 1.1024 1.0994 1.1032 1.0956 1.0976 1.0920 1.0927 1.0750 0.0000 0.0015 0.0017 0.0017 0.0070 0.0089 0.0195 0.0154 0.0433 0.0125 0.0597 0.0745 0.2420 0.0251 0.1066 0.1109 0.0323 0.1935 0.2288 0.2355 0.3059 0.2534 0.6447 0.3068 0.4886 0.5573 0.5174 0.3191 0.7568 1.0900 0.7602 0.3268 1.0081 2.1855 2.2532 1.3447 3.2467 0.3725 2.0780 1.9611 0.6790 0.5392 0.9917 0.7241 2.0912 2.2056 0.6783 0.7731 2.4333 2.0493 1.8998 1.1350 1.6555 1.1367 1.5746 1.9806 1.3982 1.7593 1.1581 5.0187 3.5214 1.0745 1.3887 5.0180 1.6532 1.4620 4.7997 1.3898 1.4295 2.0702 1.9246 1.4755 1.3204 1.3854 1.3781 1.3505 1.3459 1.4238 1.9683 12.3271 10.8146 10.1861 14.0958 5.3639 5.4009 5.4904 5.4230 5.6501 5.9903 5.9438 5.9901 6.0715 6.1628 6.1865 6.2233 6.2912 6.3887 6.4805 7.4565 1.4673 3.2198 0.6225 0.6419 0.0767 1.2562 3.0092 2.3470 0.5486 0.3041 3.7383 4.3317 0.8312 0.5302 0.1966 0.8041 0.2673 10.0308 3.1494 2.6787 6.4695 3.7894 1.5551 0.5635 1.3454 3.0493 11.5562 9.7370 0.0594 1.2995 10.0769 63.6002 4.8060 50.5814 17.8747 22.8218 73.6203 12.1564 5.3232 11.5260 14.4014 2.9776 10.6412 19.5951 1.5815 151.4118 0.0957 7.7636 34.8195 25.6563 1.2982 4.8074 7.9183 1.6557 30.9616 81.6755 19.8967 34.4060 7.8227 515.4633 31.4439 0.1477 2.8704 13.8419 20.7981 30.2846 22.1824 22.6004 7.7784 242.7003 46.1570 28.9736 22.1352 0.5662 3.1822 14.8269 13.7454 13.0153 137.4291 77.9601 10.7378 40.0689 130.0873 10.3342 32.0590 23.4156 46.1595 24.9790 9.4883 16.1955 21.9724 0.1675 46.3629 65.1732 17.0437 10.4818 4.1684 5.3431 20.5556 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.05 -0.02 -0.02 0.06 -0.01 0.02 0.09 0.00 -0.03 -0.01 -0.11 0.02 0.00 0.00 0.01 -0.04 0.00 -0.06 -0.08 0.00 -0.04 -0.08 0.06 0.01 0.06 -0.03 0.00 0.03 -0.05 0.02 0.05 -0.03 -0.01 0.06 -0.04 0.02 0.03 -0.03 -0.01 0.04 -0.05 -0.14 -0.28 0.08 -0.01 0.00 -0.06 0.04 -0.04 0.06 0.03 -0.07 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