Gaussian 09 GINC-KIMIK2035 CBGUSER 000221900 EM64L-G09RevD.01 1-Dec-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 199.56949999999995 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25812.inp" -scrdir="/scratch/" chk=000221900.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 000221900 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 4 6 5 6 5 7 15 8 16 9 17 18 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 1.7281 1.4594 1.4364 1.4542 1.4343 1.5546 1.5165 1.1098 1.5174 1.1106 1.5135 1.1081 1.0989 1.0997 1.0947 1.0988 1.0949 1.0993 1.4015 1.4009 1.3971 1.0928 1.3975 1.0931 1.397 1.0892 1.3966 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 7 3 3 3 4 4 8 2 2 2 3 3 9 4 4 4 18 18 19 5 5 5 21 21 22 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 6 6 5 7 15 7 15 15 4 8 16 8 16 16 3 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 109.7151 109.1587 104.7612 106.5466 105.266 113.9478 113.1055 112.2831 104.075 109.7268 102.8421 113.4842 113.6045 112.1587 105.6986 110.8935 107.3603 111.8421 106.742 113.8454 111.6334 110.5631 111.9792 106.0895 108.3727 107.956 110.6506 111.986 111.863 107.7563 106.2452 108.0792 119.6402 119.892 120.4512 120.0771 119.4917 120.4285 120.0761 119.4792 120.4429 118.5328 120.7589 120.7083 118.5364 120.7339 120.7296 118.8248 118.8495 122.3256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 3 3 3 4 4 4 16 16 16 2 2 3 3 17 17 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 7 15 3 9 17 4 8 16 2 9 17 3 8 16 3 8 16 3 8 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 12 8.2751 129.3509 -111.2349 -21.4773 99.9191 -135.1412 -21.3416 100.4174 -140.0635 26.9203 -93.8607 141.0125 7.7699 -111.4619 118.8471 -108.2881 132.4801 2.7892 121.8773 2.6456 -127.0454 -62.3592 55.4941 175.9236 52.6514 170.5047 -69.0658 -177.1047 -59.2515 61.1781 56.409 176.6497 -61.8429 172.3525 -67.4068 54.1006 -57.2307 63.01 -175.4826 -151.9331 29.5418 -34.221 147.2539 86.8746 -91.6505 -178.2452 2.3468 0.2715 -179.1365 178.2459 -2.246 -0.2671 179.2411 -0.0643 179.8858 179.3381 -0.7118 0.0557 -179.9176 -179.4477 0.5791 179.9707 -0.1507 0.0206 179.8992 -179.9664 0.155 0.0069 -179.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6022 LenP2D= 20374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.32D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00138 0.00451 0.00592 0.00916 0.01539 0.02085 0.02109 0.02115 0.02126 0.02128 0.02131 0.02138 0.02186 0.03949 0.04152 0.04670 0.04865 0.05661 0.05739 0.05769 0.05786 0.06624 0.07251 0.08492 0.09387 0.09871 0.13421 0.15668 0.15729 0.15855 0.16000 0.16009 0.16012 0.16030 0.16117 0.16130 0.16281 0.16543 0.17336 0.20068 0.21993 0.22571 0.23611 0.24485 0.25006 0.26203 0.26854 0.27893 0.30621 0.31105 0.32399 0.32579 0.32663 0.32850 0.33740 0.33817 0.33844 0.34229 0.34252 0.34419 0.34479 0.34547 0.34876 0.34902 0.35091 0.35542 0.37177 0.38710 0.41888 0.42096 0.45413 0.46069 0.47575 0.50174 RFO step: Lambda=-6.96221115D-09. 1 2 3 0.00281209 0.00000405 0.00000000 0.00000232 0.00000114 0.00000114 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 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 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 3.45213 2.81811 2.76883 2.83076 2.79309 2.93341 2.88027 2.09961 2.88899 2.09516 2.89048 2.08815 2.08625 2.08459 2.08846 2.08484 2.09041 2.08672 2.67466 2.67700 2.67092 2.06799 2.66964 2.06925 2.66052 2.06713 2.66146 2.06712 1.82375 1.87695 1.79007 1.89210 1.89832 2.01763 1.91173 1.94484 1.81814 1.91136 1.86835 2.00953 1.91171 1.93632 1.86024 1.96074 1.85544 1.93726 1.89212 1.95321 1.92718 1.93085 1.92813 1.89152 1.89837 1.88673 1.92776 1.92762 1.93297 1.88440 1.89096 1.89893 2.10870 2.08854 2.08510 2.10473 2.07953 2.09881 2.10557 2.08325 2.09421 2.07125 2.10959 2.10235 2.07025 2.11059 2.10234 2.07681 2.07694 2.12943 0.67143 2.81357 -1.35220 -0.58603 1.53938 -2.60185 0.16353 2.32185 -1.86078 0.25349 -1.88673 2.24448 -0.50838 -2.60166 1.48534 -2.56345 1.62646 -0.56972 1.50556 -0.58771 -2.78390 -1.00996 1.08397 -3.11067 0.98734 3.08127 -1.11337 -3.09846 -1.00453 1.08402 1.01751 3.10086 -1.07746 3.05866 -1.14118 0.96369 -1.04107 1.04227 -3.13604 -2.53697 0.64908 -0.45606 2.72999 1.66041 -1.43673 -3.10393 0.05319 -0.00670 -3.13277 3.10685 -0.05336 0.00910 3.13208 0.00234 -3.13813 3.12823 -0.01223 -0.00704 3.13357 -3.12990 0.01071 -3.14081 -0.00029 -0.00034 3.14018 -3.14004 0.00263 0.00253 -3.13799 -0.00001 0.00001 -0.00001 -0.00002 0.00002 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 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 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 0.00000 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 -0.00007 0.00008 -0.00015 -0.00017 0.00044 -0.00016 0.00002 -0.00003 -0.00007 0.00008 -0.00012 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00019 -0.00005 -0.00032 -0.00005 0.00005 -0.00004 0.00013 0.00019 -0.00013 -0.00029 0.00045 0.00036 -0.00032 -0.00005 0.00014 0.00018 -0.00002 -0.00038 0.00009 0.00000 -0.00013 0.00008 -0.00001 0.00002 0.00000 0.00003 -0.00011 0.00004 0.00002 0.00005 -0.00004 0.00004 -0.00009 0.00009 0.00000 -0.00002 0.00011 -0.00010 -0.00001 -0.00005 0.00006 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00050 0.00025 0.00049 0.00152 0.00125 0.00135 0.00321 0.00340 0.00344 -0.00300 -0.00308 -0.00290 -0.00222 -0.00198 -0.00191 -0.00193 -0.00168 -0.00162 -0.00227 -0.00202 -0.00196 0.00039 0.00039 0.00047 -0.00007 -0.00007 0.00001 0.00025 0.00024 0.00033 0.00053 0.00055 0.00064 0.00038 0.00041 0.00050 0.00019 0.00021 0.00030 -0.00260 -0.00243 -0.00256 -0.00239 -0.00270 -0.00254 0.00020 0.00037 0.00003 0.00021 -0.00017 -0.00012 0.00000 0.00005 -0.00003 -0.00001 -0.00021 -0.00018 -0.00003 -0.00003 -0.00008 -0.00008 -0.00002 0.00000 -0.00005 -0.00002 0.00006 0.00003 0.00005 0.00003 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00002 0.00005 -0.00004 -0.00005 -0.00006 0.00000 0.00002 -0.00006 0.00003 0.00006 0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00010 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 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 0.00001 0.00009 0.00005 0.00024 0.00021 0.00021 0.00037 0.00027 0.00035 -0.00038 -0.00037 -0.00037 -0.00024 -0.00017 -0.00023 -0.00030 -0.00023 -0.00029 -0.00023 -0.00016 -0.00022 -0.00002 -0.00003 -0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00006 0.00047 0.00048 0.00042 0.00035 0.00037 0.00031 0.00040 0.00042 0.00035 -0.00012 -0.00019 -0.00011 -0.00018 -0.00010 -0.00017 -0.00007 -0.00004 0.00000 0.00003 0.00009 0.00008 0.00003 0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00006 -0.00001 0.00003 -0.00004 0.00000 -0.00007 0.00011 -0.00013 -0.00022 0.00044 -0.00019 0.00000 -0.00002 -0.00005 0.00008 -0.00011 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00017 -0.00002 -0.00031 -0.00003 0.00007 0.00001 0.00009 0.00014 -0.00019 -0.00028 0.00047 0.00030 -0.00029 0.00001 0.00017 0.00018 -0.00003 -0.00042 0.00012 0.00001 -0.00010 0.00006 -0.00002 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00012 0.00012 0.00000 -0.00001 0.00011 -0.00010 -0.00001 -0.00005 0.00006 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00006 0.00051 0.00034 0.00053 0.00176 0.00147 0.00156 0.00359 0.00367 0.00380 -0.00337 -0.00345 -0.00327 -0.00246 -0.00214 -0.00214 -0.00223 -0.00191 -0.00191 -0.00250 -0.00218 -0.00218 0.00038 0.00036 0.00042 -0.00002 -0.00004 0.00002 0.00023 0.00021 0.00027 0.00100 0.00104 0.00106 0.00074 0.00078 0.00080 0.00059 0.00063 0.00065 -0.00272 -0.00262 -0.00267 -0.00257 -0.00281 -0.00271 0.00013 0.00033 0.00003 0.00023 -0.00008 -0.00004 0.00003 0.00006 -0.00005 0.00003 -0.00025 -0.00017 -0.00007 -0.00004 -0.00011 -0.00008 0.00001 0.00000 -0.00006 -0.00008 0.00005 0.00006 0.00001 0.00003 3.45206 2.81821 2.76870 2.83054 2.79353 2.93321 2.88026 2.09959 2.88894 2.09523 2.89037 2.08820 2.08626 2.08459 2.08846 2.08484 2.09040 2.08672 2.67469 2.67697 2.67089 2.06798 2.66965 2.06923 2.66056 2.06714 2.66145 2.06713 1.82391 1.87694 1.78976 1.89207 1.89839 2.01764 1.91181 1.94498 1.81794 1.91107 1.86882 2.00983 1.91142 1.93633 1.86041 1.96092 1.85541 1.93684 1.89224 1.95321 1.92708 1.93091 1.92811 1.89153 1.89839 1.88675 1.92775 1.92763 1.93297 1.88443 1.89091 1.89894 2.10858 2.08866 2.08510 2.10472 2.07965 2.09871 2.10556 2.08320 2.09427 2.07129 2.10956 2.10234 2.07029 2.11057 2.10232 2.07685 2.07696 2.12938 0.67194 2.81391 -1.35167 -0.58427 1.54084 -2.60029 0.16711 2.32552 -1.85699 0.25012 -1.89018 2.24121 -0.51084 -2.60380 1.48320 -2.56567 1.62456 -0.57163 1.50306 -0.58990 -2.78608 -1.00958 1.08433 -3.11025 0.98732 3.08123 -1.11335 -3.09823 -1.00432 1.08429 1.01851 3.10189 -1.07640 3.05940 -1.14040 0.96450 -1.04049 1.04290 -3.13539 -2.53969 0.64646 -0.45873 2.72742 1.65760 -1.43944 -3.10379 0.05353 -0.00667 -3.13253 3.10677 -0.05340 0.00913 3.13214 0.00229 -3.13810 3.12798 -0.01240 -0.00712 3.13353 -3.13001 0.01064 -3.14080 -0.00029 -0.00041 3.14010 -3.13999 0.00269 0.00254 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.011274 0.002810 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.755382e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 4 6 5 6 5 7 15 8 16 9 17 18 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 1.8268 1.4913 1.4652 1.498 1.478 1.5523 1.5242 1.1111 1.5288 1.1087 1.5296 1.105 1.104 1.1031 1.1052 1.1032 1.1062 1.1042 1.4154 1.4166 1.4134 1.0943 1.4127 1.095 1.4079 1.0939 1.4084 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 2 2 5 5 7 3 3 3 4 4 8 2 2 2 3 3 9 4 4 4 18 18 19 5 5 5 21 21 22 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 6 6 5 7 15 7 15 15 4 8 16 8 16 16 3 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 104.493 107.5415 102.5634 108.4095 108.7658 115.6016 109.5339 111.4312 104.1716 109.5127 107.0485 115.1378 109.5328 110.9431 106.5841 112.3422 106.3087 110.9968 108.4105 111.9106 110.4194 110.6295 110.4735 108.3763 108.7684 108.1016 110.4528 110.4444 110.7512 107.968 108.3438 108.8007 120.8196 119.6646 119.4673 120.5923 119.1485 120.2532 120.6404 119.3617 119.9893 118.6739 120.8704 120.4557 118.6167 120.9279 120.4553 118.9925 118.9999 122.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 3 3 3 4 4 4 16 16 16 2 2 3 3 17 17 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 7 15 3 9 17 4 8 16 2 9 17 3 8 16 3 8 16 3 8 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 38.4702 161.2059 -77.4754 -33.5769 88.1998 -149.075 9.3693 133.0324 -106.615 14.5241 -108.1014 128.5994 -29.1281 -149.064 85.1038 -146.8746 93.1895 -32.6428 86.2625 -33.6734 -159.5056 -57.8663 62.1067 -178.2281 56.5707 176.5437 -63.7911 -177.5285 -57.5554 62.1098 58.2991 177.6659 -61.7339 175.2485 -65.3847 55.2155 -59.6491 59.7177 -179.6821 -145.3575 37.1895 -26.1303 156.4167 95.1343 -82.3187 -177.8418 3.0478 -0.3839 -179.4943 178.0093 -3.0575 0.5216 179.4549 0.1338 -179.8015 179.2344 -0.7009 -0.4036 179.5404 -179.3302 0.6138 -179.9552 -0.0167 -0.0196 179.9189 -179.911 0.1505 0.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670139 0.000000 6.686938 2.288126 0.000000 7.288289 1.459414 2.373035 0.000000 7.190123 2.388070 1.454249 1.554618 0.000000 6.007921 1.436435 1.434307 2.368041 2.353968 0.000000 8.752048 2.385435 3.392246 1.516505 2.574982 3.475548 0.000000 6.587064 3.431081 2.430424 2.568925 1.517388 3.242731 3.763338 0.000000 4.494825 2.429955 2.441969 3.263386 3.200703 1.513496 4.625313 3.438038 0.000000 3.988773 3.682619 2.843091 4.255897 3.712725 2.520467 5.665731 3.560605 1.401460 0.000000 3.989130 2.803551 3.674814 3.739788 4.145754 2.523209 5.042574 4.286504 1.400915 2.432426 0.000000 2.695487 4.817334 4.212666 5.381492 4.928880 3.807139 6.849398 4.484288 2.424534 1.397063 2.811615 0.000000 2.695512 4.180039 4.816940 4.981089 5.264961 3.809239 6.340694 5.083395 2.424394 2.811525 1.397460 2.447181 0.000000 1.728070 4.987313 5.003454 5.657393 5.565593 4.279915 7.112567 5.144480 2.766755 2.401638 2.401699 1.396993 1.396613 0.000000 6.923368 2.052915 3.169533 1.109801 2.236651 3.004017 2.192667 2.621760 3.443399 4.428772 3.593441 5.336908 4.662887 5.410771 0.000000 8.230855 3.167886 2.016477 2.243414 1.110583 3.158265 2.641315 2.192504 4.194468 4.609839 5.206732 5.870005 6.352562 6.609078 3.042644 0.000000 6.516350 2.059392 2.049582 3.189181 3.202413 1.108098 3.972281 4.245776 2.207840 3.069689 3.105946 4.328928 4.355168 4.820033 3.949584 3.774702 0.000000 9.220396 2.671581 3.284046 2.176229 2.795911 3.493284 1.098855 4.207008 4.863167 5.840312 5.463267 7.129536 6.822517 7.525895 3.111296 2.573346 3.721016 0.000000 8.968364 2.600039 4.185830 2.163461 3.519148 3.925335 1.099674 4.633137 4.985802 6.183227 5.132512 7.292192 6.420124 7.367513 2.536234 3.719202 4.321325 1.756857 0.000000 9.390775 3.362257 4.039713 2.177311 2.925383 4.367782 1.094658 3.863239 5.430234 6.356497 5.863566 7.503553 7.088499 7.799455 2.566791 2.757284 4.951406 1.778775 1.774759 0.000000 6.725266 4.235595 2.667097 3.516979 2.164706 3.727770 4.632295 1.098835 3.850053 3.584993 4.883177 4.461590 5.564794 5.362195 3.702469 2.523954 4.612456 4.898071 5.574269 4.709136 0.000000 7.263188 4.059205 3.395156 2.904781 2.178366 4.164545 3.852305 1.094907 4.384410 4.579012 5.048411 5.386263 5.793068 5.922318 2.714890 2.577874 5.180065 4.447903 4.702046 3.657328 1.772030 0.000000 5.552271 3.346740 2.727909 2.802027 2.180177 3.102345 4.216468 1.099272 2.829013 2.930165 3.482568 3.647619 4.107262 4.155283 2.572124 3.113341 4.179371 4.767280 4.907982 4.464985 1.758313 1.776021 0.000000 4.861218 4.020725 2.523874 4.426464 3.532952 2.712881 5.742723 3.419847 2.160103 1.092750 3.417552 2.166163 3.904122 3.399948 4.781983 4.232433 3.146981 5.771317 6.409763 6.369764 3.157602 4.491132 3.086718 0.000000 4.862039 2.462385 3.997589 3.505265 4.303523 2.717495 4.599914 4.669257 2.159766 3.417886 1.093097 3.904570 2.166961 3.400361 3.316667 5.320348 3.208920 5.075318 4.474254 5.468857 5.428162 5.309821 3.977020 4.311054 0.000000 2.845594 5.784447 4.871007 6.251542 5.602144 4.685552 7.718960 5.009940 3.416732 2.166723 3.900790 1.089226 3.430809 2.166127 6.229939 6.455018 5.155953 7.957681 8.240334 8.315609 4.765403 5.890430 4.248919 2.507594 4.993772 0.000000 2.846189 4.829255 5.776425 5.634099 6.118351 4.688310 6.907700 5.935138 3.416405 3.900750 2.166859 3.431059 1.089274 2.166050 5.185964 7.217048 5.194682 7.466397 6.838215 7.644402 6.500355 6.536761 4.934540 4.993372 2.508010 4.325321 0.000000 1.5594559 0.2936884 0.2780553 -9.96059 -9.96008 -9.91630 -9.91615 -9.91406 -9.91247 -9.91228 -9.88878 -9.88812 -9.18625 -7.01147 -6.99822 -6.99760 -1.00953 -0.91444 -0.83029 -0.77849 -0.74005 -0.69387 -0.67984 -0.66922 -0.61094 -0.57139 -0.56308 -0.54668 -0.53093 -0.48220 -0.46208 -0.44261 -0.42929 -0.42101 -0.40372 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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 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 0.74381 1.22405 0.97425 1.01013 1.08599 0.92482 1.78648 1.80153 1.80106 0.22816 0.22717 0.22753 0.72173 0.91082 0.90129 0.59973 0.91861 0.92810 1.13233 0.85938 0.94231 0.90339 1.17246 1.14551 1.12100 0.35263 0.37465 0.26750 1.13233 0.85938 0.94301 0.89770 1.13886 1.17601 1.12564 0.30484 0.35678 0.32015 1.17447 0.81405 0.75283 0.52299 0.82655 0.84213 0.88125 0.06038 0.03676 0.10911 1.17446 0.81403 0.75212 0.53119 0.88882 0.90538 0.75743 0.13001 0.05413 0.06269 1.17452 0.81387 0.76350 0.55750 0.85144 0.75669 0.90014 0.04657 0.12883 0.16021 1.17421 0.81428 0.72926 0.68314 0.88365 0.91471 0.93311 0.15046 0.20870 0.23383 1.17420 0.81429 0.72870 0.67906 0.92407 0.89940 0.91175 0.20520 0.17372 0.20466 1.17435 0.81395 0.75994 0.37020 0.89005 0.89901 0.82653 -0.04252 -0.12705 0.07655 1.17436 0.81402 0.75333 0.54177 0.90438 0.90303 0.81944 0.07546 0.13350 0.23254 1.17437 0.81402 0.75356 0.54428 0.89403 0.91949 0.81190 0.05183 0.22069 0.17876 1.17435 0.81406 0.75222 0.50605 0.89917 0.91356 0.82030 0.02704 0.16748 0.13460 1.17435 0.81406 0.75228 0.50762 0.91010 0.88739 0.83509 0.08461 0.02401 0.21230 1.17439 0.81398 0.75647 0.60760 0.79925 0.92925 0.86560 -0.01217 0.04979 0.16627 0.51707 0.25646 0.51569 0.25160 0.51584 0.23341 0.51048 0.25432 0.51045 0.25271 0.51265 0.27625 0.51113 0.25848 0.51249 0.26721 0.51087 0.24722 0.51285 0.21816 0.51209 0.21402 0.51438 0.22822 0.51429 0.22933 -2.2359 0.2640 1.0745 2.4947 -90.5684 -88.1303 -89.5159 -2.8407 -4.5847 -2.1316 -1.1635 1.2745 -0.1110 -2.8407 -4.5847 -2.1316 -87.0998 -31.1297 -4.6400 -2.8751 -23.2232 10.2317 -9.1783 -18.9552 -4.3648 -9.2259 -3921.1464 -810.4525 -414.4330 -388.7380 -69.3071 -356.4291 -11.4605 -48.7752 21.0540 -775.0202 -724.8700 -196.5922 -13.1184 -23.1042 -113.6611 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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867023 0.000000 6.856648 2.359587 0.000000 7.223287 1.491278 2.406682 0.000000 7.620235 2.374993 1.497972 1.552291 0.000000 6.164983 1.465200 1.478040 2.337600 2.400655 0.000000 8.507095 2.445944 3.739892 1.524171 2.603347 3.668834 0.000000 7.716943 3.724397 2.472035 2.600573 1.528786 3.585640 3.492551 0.000000 4.636079 2.488032 2.478781 3.132656 3.388986 1.529578 4.560448 4.133402 0.000000 4.108963 3.732306 2.849974 4.053255 3.896069 2.561484 5.564417 4.201715 1.415367 0.000000 4.108320 2.909466 3.761909 3.696619 4.422181 2.547779 4.893410 5.199117 1.416605 2.445951 0.000000 2.795081 4.890615 4.247639 5.179986 5.181271 3.862191 6.647383 5.296017 2.457052 1.413389 2.831604 0.000000 2.795593 4.290566 4.910253 4.902569 5.589292 3.853043 6.091087 6.121467 2.458130 2.832921 1.412712 2.463256 0.000000 1.826787 5.087599 5.077479 5.509893 5.881196 4.338268 6.850284 6.139927 2.809294 2.426809 2.425937 1.407886 1.408384 0.000000 6.462815 2.127070 2.873004 1.111064 2.190302 2.716573 2.189767 2.687235 2.938687 3.717462 3.329400 4.626918 4.317323 4.856948 0.000000 8.659578 2.828699 2.108789 2.188536 1.108708 3.018299 2.688307 2.185893 4.267052 4.838009 5.283116 6.179092 6.534877 6.891296 3.082644 0.000000 6.632581 2.068126 2.106480 3.233176 3.193655 1.105003 4.366168 4.475526 2.195919 3.140812 3.035536 4.392093 4.317534 4.839516 3.760354 3.526740 0.000000 9.269668 2.679746 3.888341 2.171645 2.844512 3.874606 1.103996 3.941835 5.036554 6.081414 5.460919 7.276628 6.761581 7.545813 3.104653 2.503027 4.334467 0.000000 8.433400 2.717271 4.502270 2.173644 3.547623 4.104796 1.103119 4.425915 4.801467 5.933348 4.810087 6.883169 5.933422 6.859906 2.523217 3.734349 4.762597 1.789844 0.000000 8.990520 3.416879 4.271789 2.173211 2.900951 4.476656 1.105164 3.321784 5.268565 6.098133 5.667369 7.131727 6.762538 7.402624 2.550859 2.961278 5.264670 1.795915 1.787689 0.000000 8.178943 4.475781 2.712696 3.544373 2.175565 4.077138 4.434311 1.103249 4.662368 4.497566 5.881160 5.605841 6.772754 6.631893 3.726983 2.529405 4.814791 4.709115 5.425222 4.268809 0.000000 8.496960 4.262271 3.439082 2.909337 2.177678 4.436212 3.331007 1.106197 5.028331 5.202044 5.950323 6.230027 6.869703 6.971126 2.986464 2.531216 5.333954 3.810695 4.270182 2.821587 1.787118 0.000000 6.804739 3.892165 2.745393 2.835295 2.180092 3.624705 3.925627 1.104244 3.742033 3.615167 4.724819 4.512685 5.446729 5.334570 2.487205 3.105200 4.626368 4.583875 4.679537 3.788828 1.789785 1.797320 0.000000 4.975261 4.048281 2.484040 4.200934 3.626022 2.756026 5.718107 3.763988 2.170178 1.094333 3.433572 2.180315 3.927148 3.424255 4.015453 4.483809 3.275049 6.140576 6.269150 6.161765 3.808681 4.838947 3.293432 0.000000 4.972917 2.594080 4.107662 3.573864 4.574228 2.736973 4.504601 5.549455 2.174153 3.435460 1.094998 3.926529 2.177428 3.422560 3.360710 5.302268 3.097881 5.005094 4.236575 5.386490 6.321756 6.182130 5.220486 4.332716 0.000000 2.922113 5.851469 4.891306 6.023299 5.835196 4.746027 7.508559 5.729865 3.452053 2.186506 3.925435 1.093877 3.450432 2.177138 5.453206 6.823414 5.248128 8.140895 7.816244 7.904476 5.883230 6.672865 4.896472 2.526038 5.020370 0.000000 2.922768 4.951260 5.885028 5.597885 6.465245 4.733019 6.622824 7.032355 3.453477 3.926745 2.186503 3.450348 1.093875 2.177582 4.984034 7.384931 5.138327 7.314775 6.292857 7.308445 7.752190 7.700759 6.354666 5.020981 2.522281 4.347348 0.000000 1.3664396 0.2788755 0.2619984 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5985 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.20D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.35103617261 -1036.42707501750 -0.076038844895 -1036.60037563266 -0.173300615158 -1036.60059624014 -0.000220607476 -1036.61459217567 -0.013995935533 -1036.61507484426 -0.000482668595 -1036.61510122331 -0.000026379041 -1036.61510530065 -0.000004077346 -1036.61501461274 0.000090687907 -1036.61501490880 -0.000000296056 -1036.61501486860 0.000000040196 -1036.61501498079 -0.000000112186 -1036.61501498337 -0.000000002583 -1036.61501498360 -0.000000000223 -1036.61501498359 0.000000000006 -1036.61501498360 -0.000000000010 -1036.61501498 16 1.033251218253e+03 -4.416622668782e+03 1.357420676066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79666240e-01 1.03873939e-01 4.22744559e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041609799 0.013698682 0.012954869 0.005264059 -0.025076926 -0.003167970 -0.002900730 0.010661917 -0.027162822 -0.006145512 -0.001738866 0.005708164 -0.005122881 0.005575468 0.005549595 0.005232182 -0.002977806 -0.005221940 -0.005317651 -0.007604514 0.003243634 0.002546663 0.009839743 0.003785622 -0.005310617 -0.003318617 -0.005165894 -0.003421952 0.004996431 -0.006802378 -0.002211608 -0.009276283 0.002146089 -0.000687722 0.005717466 -0.003209687 0.001291081 -0.004920602 0.003614733 -0.018726510 -0.006360526 -0.005711087 -0.006193822 0.005768884 0.000939044 0.000718097 -0.002181805 0.008601775 0.003931420 0.001205338 0.001049244 0.000343479 0.003178747 -0.004360329 0.001453253 -0.002255608 0.002806355 -0.004629669 0.003536591 0.004747046 -0.001950842 0.002976182 -0.002531944 -0.004759793 0.000135749 0.005880234 0.002024605 -0.003318620 0.001302601 -0.000781801 0.000565786 -0.000643783 -0.000673245 -0.000472227 -0.000060989 0.001893030 0.002824522 -0.000328533 0.002526689 -0.001179105 0.002038350 0.041609799 0.008006595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.62836669233 -1036.62839888352 -0.000032191188 -1036.62839887272 0.000000010802 -1036.62839907521 -0.000000202497 -1036.62839914515 -0.000000069937 -1036.62839914920 -0.000000004047 -1036.62839914933 -0.000000000131 -1036.62839914934 -0.000000000015 -1036.62839914937 -0.000000000028 -1036.62839915 9 1.032475889512e+03 -4.368802398419e+03 1.333993658874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 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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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 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 0.74383 1.22402 0.97454 1.01050 1.08714 0.92827 1.78510 1.80253 1.79994 0.22877 0.22737 0.22801 0.69770 0.92014 0.88231 0.63172 0.95867 0.93108 1.13246 0.85926 0.95068 0.92419 1.19097 1.10755 1.09625 0.38319 0.35598 0.27021 1.13243 0.85930 0.94804 0.92003 1.08656 1.12218 1.18927 0.29296 0.35126 0.38723 1.17448 0.81403 0.74870 0.53748 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0.51063 0.21732 0.51167 0.22330 0.51150 0.23277 0.51151 0.23263 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H -0.061645 -0.270741 -0.289264 -0.014104 -0.012284 -0.140143 -0.722754 -0.702606 0.361862 -0.371488 -0.357196 -0.197748 -0.205752 -0.103417 0.215798 0.212403 0.250275 0.230139 0.237843 0.213259 0.238407 0.212103 0.228380 0.272053 0.265025 0.255733 0.255863 0.00000 -1.10958393e+00 3.08379804e-02 4.60801411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8203 0.0784 1.1712 3.0548 -91.6164 -86.8357 -91.2152 -2.9145 -6.0583 -1.2730 -1.7273 3.0534 -1.3261 -2.9145 -6.0583 -1.2730 -123.4522 -14.6461 -9.1135 -2.3338 -12.5192 5.4327 -19.6393 -14.7579 0.0580 -5.9433 -4291.0752 -752.2296 -456.1434 -202.3655 -145.4751 -172.5949 -5.2991 -114.4758 30.7037 -805.4709 -795.3074 -206.9002 -11.2491 -41.3166 -49.8398 0 -1036.6283991 5.166E-9 9.059E-6 -1.2842135,2.270133,-0.9859194,-2.1668459,-4.5042182,-0.9464233 C01 [X(C11H13Cl1O2)] -1.1095839 0.030838 0.4608014 @ -0.000007985 -0.000004653 -0.000004355 0.000009079 -0.000009114 -0.000016042 -0.000013345 0.000015871 0.000022562 0.000002708 0.000012855 0.000015227 0.000016993 0.000004646 -0.000028888 -0.000002398 -0.000023609 0.000012081 -0.000007032 -0.000000984 0.000010901 -0.000002474 0.000007789 -0.000015959 -0.000003565 -0.000010302 0.000002311 0.000003561 -0.000000529 -0.000010825 0.000003405 -0.000005023 0.000008173 -0.000012798 -0.000008426 -0.000008626 -0.000013236 0.000000244 -0.000001720 0.000028210 0.000000603 0.000011063 -0.000003696 0.000003523 -0.000000179 -0.000002397 -0.000001882 0.000001819 -0.000001959 -0.000006791 0.000000586 -0.000000348 0.000004886 -0.000001632 -0.000002716 0.000006410 0.000006611 -0.000001196 0.000010158 0.000002180 -0.000002507 0.000003141 -0.000004687 0.000004540 0.000001392 0.000002270 0.000004111 0.000006197 -0.000006499 0.000004360 -0.000002010 -0.000002850 -0.000002773 -0.000000552 0.000005575 0.000003079 -0.000000568 -0.000006467 0.000000380 -0.000003271 0.000007369 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000221900 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17049.inp" -scrdir="/scratch/" chk=000221900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221900 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000054 0.098998 0.032775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.469120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.7044670676 174 400 174 56 56 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 27 27 27 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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867023 0.000000 6.856647 2.359588 0.000000 7.223286 1.491278 2.406682 0.000000 7.620235 2.374994 1.497973 1.552291 0.000000 6.164982 1.465201 1.478040 2.337601 2.400656 0.000000 8.507094 2.445943 3.739893 1.524172 2.603348 3.668834 0.000000 7.716943 3.724397 2.472035 2.600573 1.528786 3.585640 3.492551 0.000000 4.636079 2.488031 2.478780 3.132655 3.388986 1.529577 4.560447 4.133402 0.000000 4.108962 3.732306 2.849974 4.053255 3.896069 2.561484 5.564417 4.201715 1.415367 0.000000 4.108320 2.909466 3.761909 3.696618 4.422182 2.547779 4.893410 5.199117 1.416605 2.445951 0.000000 2.795080 4.890615 4.247639 5.179985 5.181271 3.862191 6.647383 5.296017 2.457053 1.413389 2.831604 0.000000 2.795592 4.290566 4.910253 4.902569 5.589292 3.853043 6.091086 6.121468 2.458130 2.832921 1.412713 2.463255 0.000000 1.826786 5.087599 5.077478 5.509892 5.881196 4.338268 6.850283 6.139927 2.809294 2.426809 2.425938 1.407885 1.408384 0.000000 6.462815 2.127070 2.873004 1.111064 2.190302 2.716573 2.189767 2.687235 2.938686 3.717462 3.329400 4.626918 4.317323 4.856948 0.000000 8.659577 2.828699 2.108789 2.188536 1.108708 3.018299 2.688307 2.185893 4.267051 4.838009 5.283115 6.179092 6.534877 6.891296 3.082643 0.000000 6.632581 2.068126 2.106480 3.233176 3.193656 1.105003 4.366168 4.475526 2.195919 3.140811 3.035536 4.392093 4.317534 4.839516 3.760354 3.526740 0.000000 9.269667 2.679746 3.888341 2.171645 2.844512 3.874606 1.103995 3.941834 5.036553 6.081413 5.460918 7.276628 6.761581 7.545812 3.104652 2.503027 4.334467 0.000000 8.433399 2.717270 4.502270 2.173643 3.547622 4.104795 1.103119 4.425915 4.801466 5.933347 4.810086 6.883168 5.933422 6.859906 2.523217 3.734349 4.762597 1.789844 0.000000 8.990519 3.416879 4.271790 2.173211 2.900951 4.476656 1.105164 3.321784 5.268564 6.098132 5.667369 7.131727 6.762538 7.402624 2.550859 2.961278 5.264669 1.795914 1.787689 0.000000 8.178943 4.475781 2.712695 3.544372 2.175564 4.077138 4.434311 1.103249 4.662368 4.497566 5.881160 5.605841 6.772755 6.631893 3.726983 2.529404 4.814791 4.709114 5.425221 4.268808 0.000000 8.496960 4.262272 3.439083 2.909337 2.177678 4.436213 3.331007 1.106197 5.028331 5.202044 5.950323 6.230028 6.869704 6.971126 2.986464 2.531215 5.333954 3.810694 4.270181 2.821587 1.787118 0.000000 6.804739 3.892165 2.745393 2.835294 2.180092 3.624705 3.925627 1.104244 3.742033 3.615167 4.724820 4.512685 5.446729 5.334570 2.487205 3.105199 4.626368 4.583874 4.679536 3.788828 1.789785 1.797320 0.000000 4.975261 4.048281 2.484039 4.200934 3.626022 2.756026 5.718107 3.763988 2.170178 1.094333 3.433573 2.180315 3.927148 3.424254 4.015453 4.483808 3.275048 6.140576 6.269150 6.161765 3.808682 4.838948 3.293432 0.000000 4.972916 2.594080 4.107663 3.573864 4.574228 2.736973 4.504601 5.549455 2.174153 3.435459 1.094997 3.926529 2.177428 3.422560 3.360710 5.302268 3.097881 5.005094 4.236575 5.386490 6.321756 6.182130 5.220487 4.332716 0.000000 2.922113 5.851469 4.891305 6.023299 5.835196 4.746027 7.508559 5.729866 3.452053 2.186506 3.925435 1.093877 3.450432 2.177138 5.453205 6.823413 5.248127 8.140894 7.816243 7.904476 5.883230 6.672865 4.896472 2.526037 5.020369 0.000000 2.922767 4.951260 5.885029 5.597885 6.465246 4.733019 6.622824 7.032356 3.453477 3.926745 2.186503 3.450348 1.093875 2.177582 4.984035 7.384931 5.138327 7.314775 6.292857 7.308445 7.752191 7.700760 6.354667 5.020981 2.522282 4.347347 0.000000 C11H13ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,5,9,14,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s6;s9;s9;s10;s11;s1s12s13;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3664395 0.2788755 0.2619984 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= 6555 NPrTT= 32717 LenC2= 5985 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.20D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.38550911422 -1036.45039599624 -0.064886882017 -1036.61547231129 -0.165076315050 -1036.61638566811 -0.000913356824 -1036.62779733776 -0.011411669646 -1036.62837020376 -0.000572866000 -1036.62840670447 -0.000036500705 -1036.62841241503 -0.000005710560 -1036.62846342953 -0.000051014501 -1036.62846364049 -0.000000210958 -1036.62846360459 0.000000035895 -1036.62846368853 -0.000000083938 -1036.62846369088 -0.000000002352 -1036.62846369104 -0.000000000162 -1036.62846369106 -0.000000000014 -1036.62846369 15 1.032475800490e+03 -4.368802330798e+03 1.333993599549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 2.51D+02 7.61D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 4.93D+01 1.04D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 4.53D-01 1.57D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 4.74D-04 3.63D-03. 56 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 9.26D-08 2.78D-05. 4 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 8.89D-12 3.70D-07. 1 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.78D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.950 1.399 122.720 10.255 -1.723 88.479 281.255 3.952 237.569 36.641 -6.902 147.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.900S Fri Dec 1 10:36:58 2017 -100.70213 -18.77898 -18.77086 -10.00384 -9.96961 -9.96294 -9.96146 -9.92309 -9.92304 -9.92265 -9.91926 -9.91809 -9.90029 -9.89813 -9.18116 -7.00686 -6.99325 -6.99288 -0.98911 -0.90113 -0.81088 -0.76662 -0.73697 -0.69144 -0.68130 -0.66926 -0.61050 -0.56884 -0.56654 -0.53623 -0.52943 -0.47575 -0.46285 -0.44120 -0.42274 -0.42028 -0.40206 -0.39819 -0.38937 -0.38108 -0.37377 -0.35669 -0.35291 -0.34455 -0.34168 -0.33192 -0.32854 -0.32083 -0.29232 -0.28712 -0.28057 -0.26813 -0.24146 -0.22748 -0.22194 -0.21462 -0.05253 -0.05130 -0.01432 0.04589 0.05177 0.07354 0.08839 0.09366 0.09751 0.10596 0.11276 0.13158 0.13713 0.13940 0.14278 0.14845 0.15475 0.16677 0.17257 0.17552 0.17837 0.19051 0.19660 0.20279 0.22077 0.22469 0.23041 0.23936 0.25150 0.26820 0.27812 0.28098 0.29440 0.29930 0.30148 0.31212 0.31454 0.32677 0.33897 0.35276 0.35534 0.37191 0.37532 0.38197 0.39294 0.39896 0.40641 0.41123 0.41816 0.42773 0.43056 0.44569 0.46354 0.47448 0.49005 0.50586 0.51130 0.52450 0.54122 0.59371 0.61487 0.62763 0.63445 0.68934 0.69135 0.70312 0.74097 0.76785 0.78572 0.79439 0.83584 0.87554 0.88281 0.89340 0.92062 0.94397 0.95674 0.97807 0.98490 0.99924 1.01910 1.02917 1.04734 1.05232 1.06737 1.08027 1.09576 1.11004 1.12660 1.13755 1.18053 1.18976 1.22786 1.27359 1.30284 1.36083 1.37207 1.46359 1.73155 1.80380 5.87576 5.90660 5.91112 8.80051 22.27340 22.44669 22.49995 22.56260 22.56392 22.56963 22.61367 22.63368 22.65353 22.68772 22.76944 41.52948 41.55330 217.70116 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H -0.061638 -0.270711 -0.288968 -0.013981 -0.012629 -0.140425 -0.722652 -0.702442 0.361604 -0.371448 -0.357222 -0.197736 -0.205821 -0.103351 0.215802 0.212463 0.250340 0.230121 0.237828 0.213242 0.238368 0.212072 0.228384 0.272231 0.264940 0.255762 0.255867 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 Cl O O C C C C C C C C C C C -0.061638 -0.270711 -0.288968 0.201821 0.199834 0.109915 -0.041461 -0.023618 0.361604 -0.099218 -0.092282 0.058025 0.050046 -0.103351 0.00000 -1.06987903e+00 3.63064918e-02 5.45640096e-01 1.76950031e+02 1.39880254e+00 1.22720070e+02 1.02547993e+01 -1.72293061e+00 8.84786259e+01 -8.2469 -0.0016 -0.0011 -0.0002 6.3058 11.7986 25.0590 37.7536 55.9801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4221 37.6701 55.9669 98.7847 155.8527 197.2035 205.7819 224.7235 239.1115 282.7461 292.1063 320.2353 348.6683 408.7080 428.6463 468.8543 489.2912 525.4824 567.9709 622.6809 644.8742 699.6863 738.0568 784.2618 799.1994 811.9513 838.3222 852.1006 867.9318 899.0208 963.0606 977.5802 981.0511 998.2216 1014.0378 1049.8727 1068.8395 1069.6906 1104.1867 1115.6673 1143.5812 1169.2489 1177.8700 1204.2502 1238.1655 1275.8481 1289.4527 1294.5069 1304.2555 1323.3433 1369.0936 1372.4553 1387.6684 1392.1148 1394.5203 1460.0474 1461.0315 1471.3972 1475.0775 1478.2912 1586.1957 1598.2374 2962.9798 2987.6640 2989.8883 2994.0197 3026.8492 3082.9301 3090.5289 3099.3361 3101.9969 3148.8496 3155.3810 3171.0839 3175.5552 3.7493 3.9585 4.1229 6.3727 4.9090 1.1362 1.0927 3.9267 3.2473 5.1414 6.4496 2.6173 3.5475 2.9424 6.2793 3.9262 3.4908 3.7403 5.4304 7.1400 5.6364 4.9325 6.4709 2.2538 2.3514 2.4411 1.2643 2.2929 2.5061 7.3748 1.4284 1.2425 1.3759 4.3220 3.4905 2.6926 1.7490 2.6507 1.3490 2.6539 2.2032 1.9794 1.1367 2.8665 1.2382 1.3077 1.2489 1.1960 1.2091 1.3558 1.6724 5.7230 3.4769 1.2553 1.2421 1.0477 1.0536 2.4204 1.0477 1.0489 7.8942 6.2456 1.0835 1.0405 1.0817 1.0371 1.0870 1.0984 1.0990 1.1004 1.1003 1.0886 1.0882 1.0963 1.0973 0.0013 0.0033 0.0076 0.0366 0.0703 0.0260 0.0273 0.1168 0.1094 0.2422 0.3242 0.1581 0.2541 0.2896 0.6798 0.5085 0.4924 0.6085 1.0321 1.6311 1.3810 1.4227 2.0768 0.8168 0.8849 0.9482 0.5235 0.9809 1.1123 3.5119 0.7806 0.6996 0.7802 2.5374 2.1147 1.7486 1.1772 1.7870 0.9691 1.9463 1.6976 1.5944 0.9291 2.4493 1.1184 1.2541 1.2235 1.1808 1.2118 1.3989 1.8470 6.3515 3.9447 1.4334 1.4232 1.3159 1.3251 3.0874 1.3431 1.3506 11.7024 9.3995 5.6045 5.4719 5.6971 5.4776 5.8678 6.1510 6.1845 6.2276 6.2380 6.3596 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