Gaussian 09 GINC-KIMIK2070 CBGUSER 000295099 EM64L-G09RevD.01 16-Apr-2018 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 257.63029999999986 0 1 AuxInfo=1/0/N:12,10,11,18,16,19,8,9,15,7,5,6,14,17,4,13,1,3,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s5;s6;s7;s2s3;s13;s14;s14;s1s15;s16;s17s18;s8;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3629.inp" -scrdir="/scratch/" chk=000295099.chk nprocshared=4 mem=3GB #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 000295099 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 17 13 4 13 22 5 6 8 10 9 11 8 9 12 20 21 23 24 25 26 27 28 29 30 31 14 15 16 17 32 18 33 19 19 34 35 1.7239 1.2159 1.4437 1.3979 1.0186 1.4136 1.4154 1.4022 1.4909 1.3982 1.4953 1.3999 1.403 1.4945 1.0881 1.0874 1.0961 1.1095 1.0975 1.1001 1.0983 1.099 1.0979 1.0981 1.1009 1.5073 1.3996 1.4002 1.3967 1.0923 1.3991 1.0903 1.3978 1.3981 1.0903 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 4 4 13 3 3 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 5 5 5 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 2 2 3 13 13 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 22 22 5 6 6 8 10 10 9 11 11 9 12 12 7 20 20 7 21 21 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 14 14 15 16 16 17 32 32 18 33 33 15 19 19 19 34 34 18 35 35 123.8014 115.235 120.1861 120.8244 118.704 120.4545 118.9059 121.4927 119.5998 119.317 120.9896 119.6927 119.6753 120.2247 120.0948 120.9937 119.2988 119.7066 120.6448 119.6825 119.6694 113.0532 109.8403 112.0974 107.1447 107.5816 106.812 111.5315 111.5351 112.2613 107.9062 106.5096 106.8013 112.4323 112.3604 110.447 107.0499 107.1629 107.0882 123.6722 123.235 113.0852 118.5783 120.6043 120.7906 118.2059 120.7955 120.9927 119.8183 120.1637 120.0143 118.9077 118.9755 122.1168 120.349 119.9045 119.7464 118.7156 120.5265 120.7572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 22 22 4 4 22 22 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 8 8 8 4 4 11 11 4 4 4 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 2 2 3 3 13 13 16 16 13 13 15 15 14 14 32 32 14 14 33 33 1 1 15 15 16 16 34 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 5 6 2 14 2 14 8 10 8 10 9 11 9 11 7 20 7 20 23 24 25 23 24 25 7 21 7 21 26 27 28 26 27 28 5 20 5 20 6 21 6 21 29 30 31 29 30 31 15 16 15 16 17 32 17 32 18 33 18 33 1 19 1 19 19 34 19 34 18 35 18 35 17 35 17 35 -62.3016 119.1969 127.8134 -50.6881 4.9893 -175.9873 174.399 -6.5776 -177.9174 2.5441 0.5579 -178.9806 177.4007 -2.2775 -1.1066 179.2152 0.1427 -179.5151 179.6902 0.0323 -171.2674 69.1196 -49.4584 9.1972 -110.4158 131.0062 0.9621 -179.7018 -179.3555 -0.0193 -49.8894 70.8427 -169.3353 130.4336 -108.8343 10.9877 -0.2884 179.368 -179.4584 0.1981 -0.2737 -179.6099 178.8974 -0.4388 -150.9532 -30.1013 89.4016 29.8804 150.7323 -89.7649 -62.8264 115.3033 118.1452 -63.7251 178.826 -0.2958 0.6999 -178.4219 -178.4431 0.8518 -0.3551 178.9398 179.5113 -0.5166 -1.3688 178.6033 -0.1975 179.6515 -179.4934 0.3555 179.9543 0.2445 -0.0178 -179.7276 0.3798 -179.9111 -179.4694 0.2397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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= 11325 NPrTT= 57062 LenC2= 9770 LenP2D= 31283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.45D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00472 0.00838 0.00843 0.01271 0.01500 0.01537 0.01561 0.01617 0.01670 0.01721 0.01878 0.02025 0.02069 0.02075 0.02087 0.02090 0.02106 0.02111 0.02113 0.02115 0.02135 0.02167 0.02191 0.02995 0.05270 0.07067 0.07147 0.07219 0.07249 0.07265 0.07323 0.14027 0.15324 0.15894 0.15976 0.15991 0.15999 0.15999 0.15999 0.16000 0.16000 0.16003 0.16006 0.16016 0.16025 0.16043 0.16130 0.20153 0.21978 0.22324 0.23427 0.23559 0.23608 0.23992 0.24862 0.24941 0.24999 0.25034 0.25121 0.25920 0.26878 0.29541 0.32566 0.32916 0.32981 0.33235 0.33603 0.33613 0.33704 0.33828 0.33878 0.33911 0.33940 0.34009 0.34231 0.34557 0.34760 0.34790 0.34880 0.34988 0.35104 0.36634 0.39308 0.41229 0.41756 0.42021 0.43596 0.44387 0.44644 0.45066 0.45518 0.45723 0.45753 0.46005 0.46347 0.48325 0.51076 0.88559 RFO step: Lambda=-7.82893149D-08. 1 2 0.00058952 0.00000038 0.00000027 0.00000003 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 R36 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 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44545 2.39611 2.71838 2.63857 1.93307 2.69209 2.69596 2.67682 2.86083 2.66900 2.87147 2.67304 2.67700 2.87013 2.07367 2.07352 2.08469 2.08882 2.09038 2.08993 2.09707 2.08356 2.08697 2.08693 2.09301 2.85720 2.68053 2.68255 2.65170 2.06721 2.66958 2.07088 2.66491 2.67047 2.06923 2.06678 2.19844 2.03017 2.03241 2.11376 2.05555 2.11296 2.05835 2.13104 2.09358 2.07289 2.10793 2.10232 2.06054 2.11171 2.11086 2.13720 2.06547 2.08044 2.12403 2.07512 2.08394 1.93518 1.92939 1.94631 1.90003 1.89137 1.85925 1.94519 1.96132 1.93279 1.87134 1.88439 1.86484 1.94778 1.94656 1.93700 1.88615 1.87198 1.87081 2.15310 2.12394 2.00605 2.03928 2.15498 2.08860 2.07737 2.07487 2.13089 2.09647 2.10599 2.07970 2.07850 2.07149 2.13319 2.10441 2.09620 2.08251 2.06607 2.10394 2.11311 -0.99231 2.19480 2.38306 -0.71301 -0.02978 3.12603 2.87776 -0.24961 -3.12067 -0.00149 -0.02610 3.09308 3.11002 -0.04173 0.01393 -3.13783 0.01352 -3.14098 -3.10617 0.02252 -2.84775 1.32656 -0.73841 0.27100 -1.83789 2.38033 0.01180 3.13806 -3.11966 0.00660 -0.90773 1.19329 -3.00582 2.22353 -1.95864 0.12544 0.01098 -3.11760 -3.11750 0.03710 -0.02394 3.13306 3.10455 -0.02164 -2.63691 -0.52536 1.55931 0.51817 2.62972 -1.56879 -0.40552 2.70841 2.72211 -0.44714 3.13899 0.00858 0.02395 -3.10646 -3.13197 -0.03959 -0.01878 3.07360 3.13177 -0.01118 -0.02139 3.11885 0.00035 3.12972 -3.09276 0.03660 3.13322 0.00337 -0.00702 -3.13687 0.01243 -3.14097 -3.11703 0.01276 0.00009 -0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00003 -0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00005 0.00002 -0.00005 -0.00004 -0.00002 0.00000 -0.00006 -0.00001 -0.00005 -0.00006 -0.00003 -0.00003 -0.00002 -0.00007 -0.00008 0.00009 0.00002 -0.00007 -0.00008 -0.00003 -0.00010 0.00008 -0.00001 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0.00001 0.00007 -0.00011 -0.00013 0.00003 0.00000 -0.00019 -0.00003 -0.00025 -0.00009 -0.00006 -0.00002 -0.00003 0.00001 0.00016 0.00021 0.00000 0.00005 0.00004 -0.00001 0.00000 -0.00005 0.00022 -0.00001 0.00007 0.00005 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00005 0.00001 0.00002 -0.00005 0.00000 -0.00005 0.00006 0.00000 0.00001 -0.00017 -0.00003 0.00017 -0.00013 0.00011 0.00001 0.00001 -0.00007 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00005 0.00003 -0.00004 0.00000 -0.00005 0.00007 -0.00003 0.00003 -0.00007 0.00004 -0.00007 0.00001 0.00007 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00040 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-0.00005 0.00008 -0.00003 0.00005 0.00003 -0.00008 0.00003 -0.00001 -0.00001 0.00006 -0.00001 -0.00005 -0.00006 0.00006 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00006 0.00013 -0.00016 -0.00006 0.00009 0.00000 0.00003 0.00006 -0.00002 -0.00009 0.00000 0.00004 0.00006 -0.00002 -0.00006 -0.00001 -0.00001 -0.00006 -0.00008 0.00014 0.00016 -0.00020 0.00004 -0.00022 0.00022 0.00000 0.00008 -0.00022 0.00014 -0.00016 -0.00014 0.00030 -0.00006 0.00002 0.00003 -0.00014 0.00004 0.00010 -0.00056 -0.00041 -0.00007 0.00008 0.00014 0.00002 -0.00039 -0.00051 0.00017 0.00014 0.00002 -0.00001 -0.00008 -0.00016 0.00007 -0.00001 -0.00012 -0.00002 -0.00009 0.00001 0.00115 0.00136 0.00120 0.00112 0.00133 0.00116 -0.00006 -0.00002 0.00002 0.00006 -0.00136 -0.00136 -0.00129 -0.00144 -0.00144 -0.00137 0.00014 0.00004 0.00007 -0.00003 -0.00004 -0.00008 0.00002 -0.00001 -0.00021 -0.00023 -0.00022 -0.00028 -0.00029 -0.00029 0.00024 0.00028 0.00035 0.00039 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00012 0.00007 -0.00008 -0.00002 -0.00006 -0.00003 -0.00007 -0.00004 -0.00010 0.00012 0.00006 0.00005 0.00006 0.00009 0.00011 -0.00004 -0.00005 0.00001 0.00000 3.44591 2.39607 2.71842 2.63860 1.93305 2.69207 2.69594 2.67682 2.86083 2.66902 2.87144 2.67304 2.67696 2.87014 2.07363 2.07349 2.08470 2.08883 2.09033 2.08995 2.09704 2.08354 2.08695 2.08692 2.09301 2.85710 2.68042 2.68269 2.65173 2.06716 2.66945 2.07086 2.66476 2.67061 2.06923 2.06673 2.19809 2.03010 2.03272 2.11371 2.05563 2.11293 2.05840 2.13107 2.09350 2.07291 2.10792 2.10230 2.06060 2.11170 2.11081 2.13714 2.06553 2.08045 2.12399 2.07516 2.08394 1.93522 1.92933 1.94645 1.89987 1.89132 1.85934 1.94519 1.96135 1.93286 1.87132 1.88430 1.86485 1.94782 1.94662 1.93698 1.88609 1.87197 1.87080 2.15304 2.12386 2.00619 2.03944 2.15478 2.08864 2.07715 2.07509 2.13089 2.09654 2.10576 2.07984 2.07834 2.07135 2.13349 2.10435 2.09622 2.08255 2.06594 2.10398 2.11321 -0.99287 2.19440 2.38299 -0.71293 -0.02964 3.12605 2.87737 -0.25012 -3.12050 -0.00135 -0.02608 3.09307 3.10994 -0.04189 0.01399 -3.13784 0.01339 -3.14100 -3.10626 0.02253 -2.84659 1.32792 -0.73722 0.27212 -1.83656 2.38150 0.01175 3.13804 -3.11964 0.00665 -0.90909 1.19192 -3.00712 2.22209 -1.96008 0.12406 0.01112 -3.11757 -3.11743 0.03707 -0.02399 3.13298 3.10457 -0.02165 -2.63713 -0.52558 1.55910 0.51789 2.62943 -1.56908 -0.40528 2.70868 2.72247 -0.44675 3.13899 0.00860 0.02392 -3.10647 -3.13193 -0.03971 -0.01871 3.07352 3.13175 -0.01124 -0.02141 3.11878 0.00031 3.12962 -3.09265 0.03666 3.13327 0.00343 -0.00693 -3.13677 0.01239 -3.14102 -3.11702 0.01275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.002684 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.158249e-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 R36 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 17 13 4 13 22 5 6 8 10 9 11 8 9 12 20 21 23 24 25 26 27 28 29 30 31 14 15 16 17 32 18 33 19 19 34 35 1.8233 1.268 1.4385 1.3963 1.0229 1.4246 1.4266 1.4165 1.5139 1.4124 1.5195 1.4145 1.4166 1.5188 1.0973 1.0973 1.1032 1.1054 1.1062 1.1059 1.1097 1.1026 1.1044 1.1044 1.1076 1.512 1.4185 1.4195 1.4032 1.0939 1.4127 1.0959 1.4102 1.4132 1.095 1.0937 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A60 4 4 13 3 3 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 5 5 5 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 2 2 3 13 13 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 22 22 5 6 6 8 10 10 9 11 11 9 12 12 7 20 20 7 21 21 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 14 14 15 16 16 17 32 32 18 33 33 15 19 19 19 34 34 18 35 35 125.9614 116.3201 116.4484 121.1093 117.7746 121.0635 117.9348 122.0997 119.9531 118.7678 120.7757 120.4539 118.0602 120.9919 120.9435 122.4523 118.3429 119.2007 121.6978 118.8953 119.4011 110.8775 110.546 111.5155 108.8636 108.3678 106.5271 111.4511 112.3753 110.7408 107.2198 107.9676 106.8476 111.5995 111.5295 110.9817 108.0684 107.2565 107.1897 123.3637 121.693 114.9382 116.8419 123.4712 119.6681 119.0244 118.8811 122.0913 120.1187 120.6641 119.1581 119.0892 118.6878 122.2229 120.5736 120.1034 119.3193 118.3773 120.547 121.0722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 22 22 4 4 22 22 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 8 8 8 4 4 11 11 4 4 4 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 2 2 3 3 13 13 16 16 13 13 15 15 14 14 32 32 14 14 33 33 1 1 15 15 16 16 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 5 6 2 14 2 14 8 10 8 10 9 11 9 11 7 20 7 20 23 24 25 23 24 25 7 21 7 21 26 27 28 26 27 28 5 20 5 20 6 21 6 21 29 30 31 29 30 31 15 16 15 16 17 32 17 32 18 33 18 33 1 19 1 19 19 34 19 34 18 35 18 35 17 35 17 -56.8552 125.7529 136.5395 -40.8524 -1.7064 179.1081 164.8837 -14.3018 -178.8015 -0.0853 -1.4955 177.2207 178.1911 -2.3911 0.7979 -179.7843 0.7744 -179.9648 -177.9704 1.2905 -163.1638 76.006 -42.3079 15.5271 -105.3031 136.383 0.6761 179.7977 -178.7436 0.378 -52.0091 68.3702 -172.221 127.3989 -112.2218 7.1869 0.6292 -178.6256 -178.6198 2.1255 -1.3719 179.5109 177.8774 -1.2398 -151.084 -30.1008 89.3421 29.6888 150.672 -89.8851 -23.2348 155.1804 155.9656 -25.6192 179.8506 0.4916 1.372 -177.987 -179.4485 -2.2682 -1.0758 176.1044 179.4372 -0.6404 -1.2253 178.6971 0.0202 179.3196 -177.2024 2.097 179.5204 0.1931 -0.4024 -179.7297 0.712 -179.9643 -178.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.63029999999986 AuxInfo=1/0/N:12,10,11,18,16,19,8,9,15,7,5,6,14,17,4,13,1,3,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s5;s6;s7;s2s3;s13;s14;s14;s1s15;s16;s17s18;s8;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633519 0.000000 6.087159 2.305962 0.000000 7.361124 2.882941 1.443714 0.000000 8.340594 3.176831 2.484752 1.413585 0.000000 7.848090 3.957404 2.459740 1.415352 2.455522 0.000000 9.986232 5.151950 4.249608 2.806590 2.438711 2.433786 0.000000 9.601763 4.379982 3.755109 2.424996 1.402200 2.808782 1.399856 0.000000 9.183872 4.972012 3.738628 2.428233 2.816569 1.398245 1.402992 2.423358 0.000000 8.278936 2.975738 2.932890 2.534350 1.490908 3.830591 3.795808 2.500836 4.307291 0.000000 7.204396 4.505418 2.879131 2.533468 3.830377 1.495289 3.798093 4.303974 2.502459 5.067484 0.000000 11.416194 6.528777 5.744049 4.301016 3.804938 3.799735 1.494469 2.509834 2.510888 5.008706 5.011582 0.000000 5.188890 1.215949 1.397890 2.506764 3.192063 3.565677 5.183552 4.520698 4.789962 3.162344 3.891023 6.650678 0.000000 3.985297 2.399853 2.424496 3.804730 4.587529 4.729514 6.579627 5.949435 6.058020 4.404891 4.692239 8.064916 1.507251 0.000000 2.692673 3.080127 3.475711 4.764966 5.667709 5.453456 7.452971 6.960874 6.790929 5.603059 5.133208 8.911572 2.499819 1.399640 0.000000 4.500647 3.444828 3.065470 4.461756 5.102576 5.482734 7.232015 6.496031 6.792427 4.698847 5.498865 8.717240 2.526145 1.400236 2.434364 0.000000 1.723908 4.395386 4.654675 6.021430 6.934537 6.687156 8.760928 8.260477 8.056590 6.777726 6.230108 10.232547 3.775895 2.399518 1.396703 2.776744 0.000000 3.989202 4.666458 4.376063 5.800046 6.497105 6.723255 8.585989 7.887057 8.068981 6.070454 6.544648 10.074931 3.808332 2.422094 2.812463 1.399124 2.405554 0.000000 2.694528 5.064298 5.041718 6.479604 7.310443 7.259429 9.283415 8.686881 8.642695 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1.093691 10.544193 10.523737 5.878449 9.004540 7.794016 7.312201 7.355271 7.611511 8.947485 12.470476 12.475910 12.421114 4.361607 4.346733 2.513909 0.000000 0.9012932 0.1321752 0.1280562 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= 218 218 218 218 218 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 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= 11325 NPrTT= 57062 LenC2= 9707 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.74D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.86024116184 -1207.85894711117 0.001294050666 -1208.10802976690 -0.249082655731 -1207.22167553418 0.886354232720 -1208.18870663910 -0.967031104919 -1208.26495080427 -0.076244165165 -1208.27006673249 -0.005115928223 -1208.27044116071 -0.000374428219 -1208.27055440110 -0.000113240386 -1208.27056141700 -0.000007015905 -1208.27069201618 -0.000130599180 -1208.27069134426 0.000000671916 -1208.27069236747 -0.000001023203 -1208.27069243326 -0.000000065788 -1208.27069250333 -0.000000070074 -1208.27069250482 -0.000000001489 -1208.27069250494 -0.000000000123 -1208.27069250492 0.000000000025 -1208.27069250 18 1.204117077146e+03 -5.690993739065e+03 1.850068228964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98581371e-01 -4.82606874e-02 -1.52569578e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029532555 0.031730616 0.016790449 -0.016181812 -0.007422954 0.067813675 -0.010757348 0.000396248 0.001768830 0.002534882 -0.002013875 -0.000060327 0.002109588 -0.003312381 0.001377762 0.002608557 0.001636758 -0.001489914 -0.007888749 0.000906852 -0.001487570 0.001240837 0.001592635 0.000374006 -0.000867097 -0.002434549 0.000956345 0.008564788 -0.008540654 0.009300897 0.005749992 0.009058840 -0.000499875 -0.011431162 0.001119705 0.002047865 0.015293774 0.008573531 -0.064862371 -0.011248726 0.001299802 0.002985419 -0.000186410 0.002282661 0.004547430 -0.004989729 -0.006033038 -0.006375245 -0.016341068 -0.015868621 -0.007784070 0.002933773 -0.007316865 -0.006586670 0.006949438 -0.002130598 -0.004137708 -0.002756821 -0.004474666 0.001422008 -0.002432847 0.005191043 -0.001593700 0.007296012 0.001531047 -0.000750801 -0.005476182 -0.001766457 -0.000661883 -0.000521970 -0.001051723 -0.002407992 0.004434720 -0.001499351 -0.004033642 0.004496476 -0.000332385 0.000772126 0.004132944 0.000172171 -0.006017372 -0.003539066 0.000807121 -0.000440915 -0.000942784 0.003560123 -0.002610766 -0.001205351 -0.004159158 0.000322339 -0.002415487 0.001635512 0.004004641 -0.000368840 0.000706889 0.000734151 -0.002422140 -0.002245937 -0.001027227 0.001568804 -0.002190763 -0.002011055 0.002526449 0.000592422 -0.000378840 0.067813675 0.011428339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1208.28720579189 -1208.28721213269 -0.000006340798 -1208.28721083738 0.000001295304 -1208.28721222991 -0.000001392521 -1208.28721227932 -0.000000049418 -1208.28721228104 -0.000000001714 -1208.28721228121 -0.000000000167 -1208.28721228122 -0.000000000016 -1208.28721228 8 1.203148605958e+03 -5.650202836684e+03 1.830231053600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 -100.707816 -18.740271 -14.041709 -10.011339 -9.978725 -9.943645 -9.941275 -9.934729 -9.933746 -9.933131 -9.929182 -9.919244 -9.915988 -9.913117 -9.902377 -9.899068 -9.896500 -9.891546 -9.880496 -9.186826 -7.012627 -6.998889 -6.998444 -0.953638 -0.862111 -0.820433 -0.779946 -0.770410 -0.715952 -0.711779 -0.701111 -0.682437 -0.637097 -0.630464 -0.612728 -0.588130 -0.563405 -0.546655 -0.528975 -0.509449 -0.496078 -0.472951 -0.448435 -0.434291 -0.432083 -0.409643 -0.397718 -0.396692 -0.385764 -0.379357 -0.374572 -0.369726 -0.366666 -0.360883 -0.357584 -0.356421 -0.353101 -0.342566 -0.339394 -0.329504 -0.323434 -0.303549 -0.299619 -0.297349 -0.293022 -0.273504 -0.254097 -0.245509 -0.233423 -0.212522 -0.211669 -0.198193 -0.086867 -0.060804 -0.033960 -0.030749 -0.020649 -0.000296 0.044318 0.083028 0.088674 0.090479 0.093703 0.098591 0.105730 0.115185 0.122010 0.133049 0.136774 0.144090 0.147722 0.153641 0.157264 0.162194 0.167089 0.172088 0.173212 0.181609 0.184872 0.190541 0.192937 0.205859 0.213060 0.218974 0.235502 0.239589 0.244149 0.256335 0.259083 0.261288 0.266993 0.274476 0.284143 0.287267 0.291526 0.294910 0.299015 0.318421 0.319530 0.327785 0.333716 0.339245 0.343635 0.348098 0.358961 0.362278 0.373291 0.377254 0.381803 0.386551 0.389771 0.397917 0.398545 0.401330 0.407704 0.414396 0.423204 0.431498 0.438162 0.439828 0.450552 0.462095 0.464725 0.471027 0.478195 0.488004 0.501253 0.509650 0.525595 0.535338 0.547548 0.574743 0.590355 0.600976 0.606605 0.619315 0.628435 0.639983 0.647431 0.659402 0.681322 0.693712 0.698989 0.735359 0.740401 0.761225 0.766595 0.775636 0.797748 0.831537 0.838001 0.859238 0.877732 0.888231 0.901566 0.918671 0.929239 0.935681 0.962083 0.973708 0.982043 0.989862 1.010801 1.028628 1.041631 1.062959 1.073504 1.091542 1.095132 1.104769 1.116065 1.122725 1.136867 1.146715 1.169509 1.183222 1.211820 1.239796 1.265874 1.284032 1.303675 1.324785 1.341112 1.411565 1.441485 1.494240 1.725847 5.871091 5.903075 5.905672 8.807293 22.262902 22.336726 22.481489 22.521587 22.550594 22.582775 22.602566 22.629381 22.636851 22.640357 22.651071 22.671433 22.692456 22.721062 22.756209 22.811096 31.522310 41.571755 217.709406 137.016880 29.117165 22.044720 15.956838 15.956257 15.955334 15.953836 15.954941 15.955561 15.954891 15.953480 15.955063 15.955180 15.956108 15.955951 15.953959 15.953899 15.956051 15.955295 21.398097 20.479018 20.497512 20.497681 2.447226 2.080726 1.830992 1.696917 2.146261 1.627829 1.507413 1.595262 2.012639 1.434395 1.540635 1.492796 1.628745 1.592128 1.599671 1.494803 1.517688 1.343156 1.278717 1.490753 1.292029 1.364437 1.508921 1.472102 1.426633 1.042198 1.229081 1.397415 0.974553 1.517852 1.164396 1.191854 1.226670 1.268631 1.321664 1.660794 1.656062 1.221234 1.473659 1.579292 1.309014 1.407614 2.396508 1.356481 1.659323 1.722253 1.214294 2.309201 1.517668 1.665125 1.473023 1.496128 1.449892 2.660453 1.987438 1.336111 1.769967 1.388826 1.135242 1.464509 1.110828 1.172322 1.268282 1.223833 1.211528 0.995391 1.241678 1.445419 1.129862 1.132973 1.154269 1.170200 1.185956 1.164293 1.621279 1.370998 1.158344 1.182479 1.440902 1.504816 1.203610 1.424009 1.147078 1.223692 1.356901 1.567154 1.462712 1.141001 1.479487 1.402706 1.406675 1.932461 1.745624 1.685167 1.440518 1.410371 1.506653 1.566419 1.790907 1.896593 1.904518 1.740868 1.813561 2.029656 2.173262 1.918299 1.976190 2.060688 1.805646 1.710242 2.167072 1.677650 1.835605 1.733261 1.847389 2.291082 2.130910 2.240826 2.368459 1.979208 1.918924 2.085746 1.671379 1.877211 1.945374 2.338630 2.553746 1.857347 2.384548 2.935632 2.431629 2.702823 2.503580 2.387442 2.469116 3.381217 2.231160 2.716436 2.935331 2.593554 2.334965 2.299905 2.388490 2.782831 2.303897 2.449945 2.372422 2.758933 2.889632 2.841012 2.857886 3.057189 2.891648 3.016800 2.855445 2.928460 2.885655 2.935941 3.006016 3.101481 2.880454 2.962708 2.608075 2.704209 2.770426 2.640021 2.730267 2.934329 2.994324 2.908870 2.842323 2.852433 2.729602 2.915961 2.760010 2.652844 2.685761 2.726541 2.698647 2.671722 2.926679 2.954231 3.981144 5.194975 16.518703 16.514568 16.581047 34.861957 57.410013 57.410361 57.409801 57.405287 57.416454 57.402306 57.411889 57.395565 57.391587 57.394597 57.394540 57.397937 57.390533 57.394942 57.382431 57.384877 80.072284 105.843354 561.925682 1.203148605958D+03 PT3432.900S 2018-04-16T19:45:16.000+02:00 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.009492 -0.193120 -0.488094 0.126483 0.420792 0.399847 0.521535 -0.638363 -0.637515 -0.856829 -0.849293 -0.831114 0.085884 0.316417 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.22402 0.97465 1.01028 1.08888 0.92908 1.79206 1.80085 1.79456 0.22811 0.22793 0.22796 0.78766 0.89407 0.81899 0.75512 0.94705 0.80733 1.13252 0.85917 0.97212 0.86940 1.30806 1.02989 1.03864 0.42879 0.38287 0.22530 1.15915 0.83108 0.81808 0.77376 0.96489 1.16154 0.98873 0.14630 0.48041 0.17050 1.17433 0.81390 0.75181 0.40785 0.78935 0.91502 0.87730 -0.04655 0.00697 0.14781 1.17441 0.81387 0.75972 0.37876 0.91540 0.86401 0.79340 -0.10530 -0.08839 0.11431 1.17439 0.81392 0.75516 0.38308 0.91977 0.85474 0.80791 -0.11306 -0.08493 0.13676 1.17442 0.81402 0.75896 0.37508 0.89788 0.87891 0.79612 -0.12502 -0.13895 0.07986 1.17437 0.81397 0.74816 0.57751 0.91110 0.89350 0.81650 0.17743 0.23544 0.25005 1.17436 0.81398 0.74774 0.57561 0.91019 0.89013 0.82243 0.17969 0.24377 0.24816 1.17417 0.81427 0.72154 0.73985 0.92824 0.88000 0.93076 0.21900 0.18218 0.23908 1.17419 0.81430 0.72111 0.73587 0.92741 0.89556 0.90819 0.26109 0.19989 0.20639 1.17419 0.81432 0.72337 0.73111 0.87234 0.93226 0.92700 0.15490 0.24867 0.23816 1.17452 0.81399 0.78841 0.26289 0.89227 0.74913 0.85003 0.10767 0.17366 0.06212 1.17438 0.81389 0.75416 0.47861 0.89960 0.79642 0.90209 -0.07196 0.16391 -0.19356 1.17437 0.81397 0.75274 0.55865 0.89797 0.77631 0.94364 -0.02275 0.20952 0.21001 1.17437 0.81403 0.74979 0.56278 0.92901 0.78929 0.89760 0.13642 0.22710 0.10990 1.17451 0.81395 0.74958 0.66020 0.85462 0.82012 0.85804 -0.03424 0.21878 -0.01690 1.17442 0.81413 0.75660 0.51928 0.91035 0.77570 0.91797 -0.03736 0.22519 0.15887 1.17440 0.81409 0.75620 0.52403 0.95129 0.77771 0.88093 0.16509 0.19181 -0.01232 0.51649 0.24647 0.51685 0.24627 0.49615 0.19318 0.51257 0.26720 0.50155 0.21050 0.50846 0.27431 0.50700 0.24613 0.50900 0.27083 0.51131 0.24890 0.51051 0.26691 0.51026 0.26505 0.50677 0.25572 0.50471 0.19590 0.51555 0.24513 0.51454 0.24891 0.51091 0.22785 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052446 -0.246761 -0.494444 0.162207 0.379797 0.352264 0.488726 -0.598037 -0.606068 -0.829083 -0.844001 -0.816324 0.125319 0.282466 -0.314411 -0.390296 -0.098669 -0.215145 -0.223231 0.237040 0.236883 0.310669 0.220237 0.287951 0.217231 0.246869 0.220177 0.239792 0.222585 0.224690 0.237508 0.299389 0.239319 0.236552 0.261246 0.00000 -5.33301486e-01 -8.65884161e-03 -1.86466144e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3555 -0.0220 -4.7395 4.9296 -111.9563 -116.0833 -119.3707 -3.7711 -10.6442 -1.1373 3.8471 -0.2798 -3.5673 -3.7711 -10.6442 -1.1373 -166.9162 19.1526 -57.9422 -50.6866 -5.4742 -48.8338 -19.7452 2.9728 -13.6018 21.3914 -9099.6497 -860.0133 -941.7291 -40.8065 -543.5881 79.9521 78.4581 -265.5595 120.2451 -1704.3933 -1707.5404 -293.5930 22.0688 -76.9847 2.7199 0 -1208.2872123 6.853E-9 3.047E-5 2.8602317,-0.2080454,-2.6521863,-2.8037388,-7.91373,-0.8455307 C01 [X(C16H16Cl1N1O1)] -0.5333015 -0.0086588 -1.8646614 @ 0.000064768 0.000021521 0.000060430 0.000012082 -0.000001380 -0.000049005 0.000063918 -0.000020123 -0.000049797 -0.000014543 0.000021753 0.000012944 -0.000001247 0.000011088 -0.000000683 0.000011621 -0.000013670 0.000007326 0.000024198 0.000013291 -0.000003378 -0.000006154 -0.000030811 0.000010450 -0.000024527 0.000013412 0.000003842 0.000005694 0.000012508 -0.000030377 -0.000011661 -0.000015998 -0.000000289 0.000007769 0.000000298 -0.000004122 -0.000010594 0.000005385 0.000042782 0.000012255 0.000014009 0.000080337 -0.000046855 0.000004569 0.000039160 0.000060077 -0.000008199 -0.000062525 -0.000084257 -0.000058487 -0.000151183 -0.000079903 -0.000010274 -0.000019444 0.000069888 0.000029032 0.000070902 0.000001872 0.000009150 -0.000007581 0.000002561 -0.000005388 0.000006984 -0.000031597 0.000002744 -0.000001368 0.000005319 -0.000008583 0.000003165 -0.000012319 -0.000004200 0.000006687 -0.000009073 -0.000006354 0.000002516 -0.000002593 0.000011962 0.000006062 0.000002209 0.000006194 0.000010237 0.000008696 0.000003822 0.000001541 -0.000003753 -0.000001996 0.000005266 -0.000005675 0.000006053 -0.000003879 -0.000000598 -0.000002272 0.000001272 0.000012760 -0.000004822 -0.000007105 -0.000009313 0.000003247 0.000014295 -0.000001218 0.000002876 -0.000000471 -0.000009808 -0.000000356 0.000005008 257.63029999999986 AuxInfo=1/0/N:12,10,11,18,16,19,8,9,15,7,5,6,14,17,4,13,1,3,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s5;s6;s7;s2s3;s13;s14;s14;s1s15;s16;s17s18;s8;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295099 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:12,10,11,18,16,19,8,9,15,7,5,6,14,17,4,13,1,3,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s5;s6;s7;s2s3;s13;s14;s14;s1s15;s16;s17s18;s8;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4330.inp" -scrdir="/scratch/" chk=000295099-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 000295099 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000167 0.000044 0.065419 0.014337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.589913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.5359999803 230 532 230 72 72 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 0 257.63029999999986 AuxInfo=1/0/N:12,10,11,18,16,19,8,9,15,7,5,6,14,17,4,13,1,3,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s5;s6;s7;s2s3;s13;s14;s14;s1s15;s16;s17s18;s8;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.428570 0.000000 6.462115 2.346191 0.000000 7.750821 2.940413 1.438505 0.000000 8.427785 3.211982 2.493265 1.424590 0.000000 8.569975 4.054799 2.453008 1.426639 2.482362 0.000000 10.438445 5.245896 4.281431 2.843700 2.481469 2.470660 0.000000 9.758209 4.430912 3.765895 2.434472 1.416514 2.824645 1.414511 0.000000 9.882262 5.069821 3.743357 2.443263 2.841539 1.412376 1.416606 2.427507 0.000000 8.017641 3.014152 2.972733 2.571651 1.513885 3.880875 3.855867 2.537668 4.354515 0.000000 8.269359 4.618951 2.875168 2.561770 3.875408 1.519517 3.859008 4.344114 2.545437 5.132492 0.000000 11.893181 6.637655 5.799999 4.362153 3.870071 3.861515 1.518807 2.553445 2.554638 5.087656 5.097376 0.000000 5.277768 1.267969 1.396270 2.525442 3.197593 3.617054 5.247974 4.544831 4.847459 3.171733 3.955419 6.737157 0.000000 4.110564 2.430671 2.452726 3.835811 4.592009 4.796786 6.652023 5.973197 6.130792 4.390272 4.780756 8.160401 1.511964 0.000000 2.789431 2.863716 3.694027 4.980626 5.669763 5.888440 7.706051 7.016974 7.194737 5.370698 5.786804 9.182983 2.496977 1.418477 0.000000 4.625337 3.694975 2.935403 4.349574 5.159606 5.223241 7.170118 6.533863 6.581887 4.960534 5.068824 8.685520 2.582358 1.419542 2.453676 0.000000 1.823251 4.254520 4.854313 6.221957 6.955826 7.078202 9.006602 8.328680 8.431149 6.596339 6.812377 10.500551 3.791505 2.431573 1.403218 2.802094 0.000000 4.101902 4.861264 4.330253 5.751519 6.565852 6.558190 8.572272 7.944382 7.936156 6.283417 6.238466 10.087228 3.865383 2.454245 2.830639 1.412682 2.424871 0.000000 2.789526 5.102879 5.139380 6.573649 7.366964 7.392997 9.416315 8.762275 8.783391 7.015308 7.033169 10.933541 4.354271 2.843812 2.463333 2.454286 1.410212 1.413152 0.000000 10.392279 5.019545 4.651760 3.425368 2.164847 3.921936 2.172451 1.097341 3.423330 2.715581 5.441427 2.753827 5.281688 6.699610 7.694124 7.275172 9.007882 8.669541 9.467260 0.000000 10.593330 5.996510 4.617652 3.435401 3.938788 2.167138 2.176444 3.424347 1.097259 5.451664 2.735140 2.758217 5.737993 6.945882 7.976687 7.351437 9.171980 8.655481 9.499635 4.333115 0.000000 6.510797 3.214256 1.022939 2.102519 3.295274 2.687142 4.801162 4.468773 4.051601 3.828442 2.649498 6.299311 2.065982 2.545977 3.861881 2.583378 4.815074 3.897992 4.859653 5.403044 4.780203 0.000000 8.971874 4.026526 4.030607 3.463682 2.167754 4.634729 4.044429 2.639207 4.838056 1.103169 5.994744 5.031204 4.266644 5.438693 6.390120 5.938004 7.584990 7.223917 7.977504 2.367420 5.912653 4.835966 0.000000 7.384301 2.347144 3.172889 2.998836 2.165234 4.321821 4.438200 3.171030 4.878339 1.105356 5.472056 5.651597 2.906167 4.129085 4.860186 4.961890 6.132350 6.224435 6.745441 3.318033 5.958459 4.135501 1.796466 0.000000 7.586592 3.140592 2.754702 2.800486 2.178035 4.171681 4.571749 3.360712 4.866252 1.106180 5.230875 5.877088 2.947667 3.873013 4.964993 4.194215 6.056425 5.462644 6.296205 3.630850 5.941661 3.431682 1.791560 1.772315 0.000000 7.384978 4.126102 2.771561 2.837634 4.202262 2.182015 4.537227 4.856855 3.321581 5.301007 1.105945 5.818647 3.512482 4.221670 5.034274 4.690344 6.046944 5.784640 6.395640 5.934799 3.573906 2.605520 6.266427 5.427791 5.389055 0.000000 8.266930 5.045568 2.967959 2.960984 4.291032 2.196412 4.497514 4.881501 3.247210 5.414766 1.109722 5.750523 4.145487 4.708074 5.826580 4.678195 6.700079 5.759163 6.696631 5.957386 3.434262 2.381367 6.276105 5.865577 5.296083 1.783604 0.000000 9.159695 5.571544 3.959697 3.469803 4.650168 2.170540 4.049443 4.841745 2.636193 6.017802 1.102573 5.036402 5.006025 5.837017 6.771726 6.126505 7.776216 7.244417 8.009099 5.918897 2.363198 3.742050 6.804266 6.369805 6.209091 1.786362 1.776622 0.000000 12.492225 7.387254 6.292204 4.887133 4.631295 4.116981 2.182047 3.427330 2.721281 5.940139 5.128904 1.104375 7.353033 8.711086 9.781204 9.133588 11.056941 10.509101 11.412173 3.747368 2.514693 6.642716 5.939898 6.566812 6.625603 5.962147 5.709175 4.870550 0.000000 12.420875 7.079287 6.301341 4.883297 4.120175 4.620796 2.181160 2.721349 3.426900 5.104586 5.951939 1.104358 7.209338 8.629706 9.685959 9.106791 10.999617 10.512224 11.399427 2.509788 3.751313 6.835528 4.813015 5.745243 5.895667 6.693075 6.508307 5.988783 1.787676 0.000000 12.050513 6.786314 6.268937 4.853653 4.361230 4.352345 2.176738 3.082274 3.087120 5.528878 5.527113 1.107575 7.055545 8.524305 9.420873 9.197804 10.777168 10.598608 11.335265 3.191011 3.196913 6.852202 5.488293 5.905836 6.429503 6.103449 6.325941 5.398752 1.781033 1.780253 0.000000 2.947264 2.532493 3.981463 5.073701 5.653283 5.968550 7.614388 6.919842 7.180196 5.361043 5.970548 9.032820 2.658490 2.169716 1.093922 3.438037 2.190135 3.924240 3.461275 7.548249 7.963687 4.360873 6.355008 4.670005 5.163680 5.148788 6.205959 6.897663 9.694420 9.555037 9.146188 0.000000 5.720016 4.032027 2.681160 3.955482 4.741580 4.793114 6.660829 6.056997 6.093408 4.628843 4.723256 8.151793 2.830629 2.191521 3.451270 1.095863 3.896950 2.169130 3.438967 6.800650 6.859945 2.159822 5.540543 4.873364 3.779465 4.585405 4.191597 5.778882 8.541261 8.520109 8.771832 4.347517 0.000000 4.959905 5.822324 5.007263 6.374997 7.188196 7.116968 9.128464 8.533194 8.470712 6.917666 6.743924 10.625407 4.756642 3.447119 3.925489 2.178618 3.417841 1.094989 2.170585 9.254088 9.151984 4.435117 7.797964 6.988611 6.007949 6.407816 6.109397 7.716651 10.981754 11.015285 11.218971 5.018968 2.496077 0.000000 2.916397 6.169068 6.212160 7.649253 8.448227 8.436315 10.492767 9.845118 9.834239 8.066098 8.002707 12.010820 5.447524 3.937439 3.449633 3.450363 2.180051 2.188271 1.093690 10.544193 10.523737 5.878449 9.004540 7.794015 7.312201 7.355272 7.611511 8.947484 12.470476 12.475909 12.421114 4.361606 4.346733 2.513909 0.000000 C16H16ClNO 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 0 257.63029999999986 AuxInfo=1/0/N:12,10,11,18,16,19,8,9,15,7,5,6,14,17,4,13,1,3,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClO1NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s5;s6;s7;s2s3;s13;s14;s14;s1s15;s16;s17s18;s8;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9012932 0.1321752 0.1280562 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= 11325 NPrTT= 57062 LenC2= 9707 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.74D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.90030789648 -1207.58513472663 0.315173169850 -1208.00268622119 -0.417551494563 -1208.17315069317 -0.170464471978 -1208.25999842979 -0.086847736619 -1208.28216623502 -0.022167805229 -1208.28640195422 -0.004235719200 -1208.28711490497 -0.000712950749 -1208.28718534727 -0.000070442306 -1208.28718792005 -0.000002572777 -1208.28725332641 -0.000065406357 -1208.28725333854 -0.000000012136 -1208.28725362332 -0.000000284777 -1208.28725378458 -0.000000161258 -1208.28725381292 -0.000000028344 -1208.28725381546 -0.000000002532 -1208.28725381562 -0.000000000166 -1208.28725381567 -0.000000000047 -1208.28725382 18 1.203148473453e+03 -5.650202757347e+03 1.830231030098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036426. 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= 26565 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= 1.14D-14 1.00D-09 XBig12= 5.78D+02 1.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.06D+02 2.03D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.95D-01 1.46D-01. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.02D-04 2.82D-03. 75 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.59D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.88D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.21D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.484 -4.186 160.273 -2.335 8.879 139.399 493.304 -4.066 318.225 2.637 44.424 270.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2540.500S 2018-04-16T19:56:01.000+02:00 -100.70781 -18.74029 -14.04171 -10.01135 -9.97873 -9.94365 -9.94127 -9.93473 -9.93375 -9.93313 -9.92919 -9.91924 -9.91599 -9.91312 -9.90238 -9.89907 -9.89650 -9.89155 -9.88049 -9.18682 -7.01262 -6.99888 -6.99844 -0.95364 -0.86211 -0.82044 -0.77995 -0.77041 -0.71595 -0.71178 -0.70111 -0.68244 -0.63710 -0.63047 -0.61273 -0.58813 -0.56341 -0.54666 -0.52897 -0.50945 -0.49608 -0.47295 -0.44844 -0.43429 -0.43208 -0.40964 -0.39772 -0.39669 -0.38576 -0.37936 -0.37457 -0.36973 -0.36667 -0.36088 -0.35758 -0.35642 -0.35310 -0.34257 -0.33940 -0.32951 -0.32343 -0.30355 -0.29962 -0.29735 -0.29302 -0.27351 -0.25410 -0.24551 -0.23342 -0.21252 -0.21168 -0.19819 -0.08687 -0.06080 -0.03396 -0.03074 -0.02065 -0.00030 0.04431 0.08303 0.08867 0.09047 0.09370 0.09859 0.10573 0.11518 0.12201 0.13305 0.13676 0.14409 0.14773 0.15364 0.15726 0.16219 0.16709 0.17209 0.17321 0.18161 0.18487 0.19054 0.19294 0.20584 0.21307 0.21896 0.23549 0.23954 0.24414 0.25632 0.25907 0.26128 0.26698 0.27447 0.28413 0.28725 0.29153 0.29492 0.29901 0.31840 0.31952 0.32779 0.33371 0.33925 0.34364 0.34807 0.35897 0.36226 0.37324 0.37726 0.38178 0.38653 0.38977 0.39787 0.39851 0.40134 0.40768 0.41441 0.42319 0.43146 0.43816 0.43984 0.45056 0.46209 0.46473 0.47102 0.47819 0.48800 0.50122 0.50964 0.52560 0.53530 0.54754 0.57470 0.59035 0.60097 0.60661 0.61932 0.62842 0.63997 0.64743 0.65940 0.68127 0.69371 0.69900 0.73532 0.74039 0.76123 0.76661 0.77562 0.79774 0.83151 0.83800 0.85924 0.87775 0.88825 0.90156 0.91868 0.92925 0.93569 0.96209 0.97369 0.98206 0.98986 1.01080 1.02861 1.04165 1.06296 1.07351 1.09155 1.09513 1.10478 1.11607 1.12273 1.13688 1.14667 1.16952 1.18320 1.21183 1.23978 1.26588 1.28404 1.30368 1.32480 1.34112 1.41156 1.44147 1.49418 1.72585 5.87105 5.90307 5.90567 8.80729 22.26290 22.33673 22.48148 22.52158 22.55059 22.58277 22.60257 22.62938 22.63685 22.64036 22.65107 22.67143 22.69246 22.72106 22.75621 22.81110 31.52231 41.57174 217.70941 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052465 -0.246681 -0.494280 0.162040 0.379931 0.352257 0.488736 -0.598114 -0.605980 -0.829057 -0.844033 -0.816378 0.125106 0.282473 -0.314382 -0.390334 -0.098636 -0.215151 -0.223220 0.237040 0.236848 0.310679 0.220231 0.287962 0.217226 0.246895 0.220196 0.239797 0.222603 0.224697 0.237526 0.299375 0.239297 0.236557 0.261240 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 O N C C C C C C C C C C C C C C C C -0.052465 -0.246681 -0.183600 0.162040 0.379931 0.352257 0.488736 -0.361074 -0.369132 -0.103639 -0.137146 -0.131552 0.125106 0.282473 -0.015006 -0.151037 -0.098636 0.021406 0.038020 0.00000 6.42908114e-01 1.42145293e+00 1.15213044e+00 3.09484438e+02 -4.18641154e+00 1.60273454e+02 -2.33512729e+00 8.87939337e+00 1.39399220e+02 -3.2366 0.0014 0.0018 0.0020 4.5949 5.3719 24.7782 33.1687 40.3922 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 24.7204 33.1022 40.3756 44.1629 93.0423 106.6610 140.5473 158.1707 166.7211 174.8185 189.4901 193.9841 201.4317 230.0022 273.0008 299.3789 322.5940 334.3061 364.9776 388.4015 418.7485 441.4296 484.2343 498.7266 517.4584 537.4837 549.9944 563.7248 568.2747 606.8373 645.8425 677.3148 697.1877 721.7145 733.8342 793.4771 811.0685 863.5349 877.9524 895.7796 908.9023 925.4677 942.7172 956.2502 978.1983 985.1713 1014.1522 1020.4357 1039.5591 1043.4407 1046.7972 1052.7940 1071.9807 1087.1258 1095.3908 1167.6468 1180.6993 1230.5924 1245.6160 1263.5259 1286.4291 1324.0143 1369.2718 1380.6225 1396.8481 1397.3275 1399.1343 1410.5300 1416.9783 1445.9767 1452.8855 1458.9536 1468.4648 1473.5036 1474.4295 1476.1473 1491.7867 1495.8953 1569.2584 1600.1648 1600.9850 1606.2897 1622.0663 2958.3845 2974.3442 2977.8360 3037.9166 3055.4052 3058.1187 3083.6744 3086.9681 3089.2549 3116.5758 3120.8420 3131.7643 3153.6531 3170.9053 3176.9500 3514.9243 6.6197 3.9446 1.0835 4.1711 4.2155 6.1932 4.0630 1.1917 1.4987 5.0494 1.8663 4.4885 5.1021 2.6211 2.5285 3.0133 4.7502 4.5548 4.6712 9.7547 4.4476 4.1538 4.5150 3.6174 3.1032 4.9770 3.9507 3.0821 2.5486 1.6474 6.4289 3.3562 6.6737 2.9959 3.1857 1.9374 3.2689 1.5306 3.6175 1.3130 1.3953 1.4728 2.2821 3.4002 1.4770 4.3174 1.6534 1.6219 1.6280 1.6987 1.5459 1.6244 2.4515 2.1245 2.0970 1.8683 1.0872 2.6582 1.7954 1.5326 1.4209 5.8351 6.3308 9.9085 1.2933 1.2271 1.2502 2.6345 2.5711 1.7186 1.3584 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