Gaussian 09 GINC-KIMIK2030 CBGUSER 000239876 EM64L-G09RevD.01 4-Feb-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 343.0741999999998 0 1 AuxInfo=1/0/N:21,22,19,20,11,14,12,16,15,8,23,18,13,9,10,17,2,1,7,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClClOOOOO1C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s8;s1s8;s10s13;s3s4;s6;s5s7s16;s6;s18;s18;s19;s20;s2s21s22;s11;s12;s12;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25391.inp" -scrdir="/scratch/" chk=000239876.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 000239876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 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 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 R37 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 13 23 9 15 10 15 12 17 16 18 17 11 12 13 10 11 14 24 25 26 14 27 28 29 17 30 31 19 20 21 32 22 33 23 34 23 35 1.7214 1.7243 1.3868 1.4665 1.3836 1.4686 1.4608 1.3808 1.4361 1.3882 1.2011 1.4205 1.5004 1.3959 1.4317 1.3748 1.3755 1.0876 1.1121 1.1053 1.4143 1.0884 1.0982 1.0983 1.5248 1.1132 1.1068 1.3978 1.4108 1.3991 1.091 1.3902 1.0891 1.395 1.0909 1.4026 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 9 10 12 16 11 11 12 3 3 10 4 4 9 8 8 9 5 5 5 8 8 25 1 1 8 10 10 13 3 3 3 4 4 28 6 6 6 17 17 30 5 5 7 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 2 2 21 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 15 17 18 12 13 13 10 11 11 9 14 14 9 24 24 8 25 26 25 26 26 8 14 14 13 27 27 4 28 29 28 29 29 17 30 31 30 31 31 7 16 16 19 20 20 21 32 32 22 33 33 23 34 34 23 35 35 21 22 22 106.1048 106.0997 118.4488 118.7109 119.2293 120.2282 120.5424 109.8222 127.7892 122.3885 109.9727 128.0277 121.9996 116.4773 121.5644 121.9581 106.85 109.9446 103.6039 112.2802 113.7554 109.9636 118.8169 117.4394 123.7433 115.1617 122.935 121.9031 108.0006 107.9206 107.9307 107.814 107.8043 117.0684 110.5081 101.7316 111.6174 109.8001 112.3943 110.2823 122.928 107.0626 130.0038 125.813 111.7656 122.4208 118.4333 121.6977 119.8623 118.6007 119.6681 121.7309 119.3236 120.1357 120.5406 119.1066 120.5563 120.3371 119.0935 118.7931 122.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 15 15 9 9 9 15 15 10 10 10 17 17 17 12 12 18 18 18 16 16 12 12 13 13 11 11 11 13 13 13 11 11 12 12 3 3 11 11 3 3 10 10 4 4 9 9 1 1 8 8 6 6 30 30 31 31 6 6 20 20 6 6 19 19 18 18 32 32 18 18 33 33 19 19 34 34 20 20 35 35 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 15 15 15 10 10 15 15 15 12 12 12 17 17 16 16 16 18 18 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 11 4 28 29 9 14 3 28 29 8 25 26 7 16 17 30 31 19 20 9 24 9 24 5 25 26 5 25 26 1 14 1 14 4 14 4 14 8 24 8 24 13 27 13 27 10 27 10 27 5 7 5 7 5 7 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 2 22 2 22 2 21 2 21 0.0177 -179.8466 -0.0282 116.2771 -116.3273 -0.0175 179.9314 0.0282 -116.3465 116.4096 118.5 -3.5949 -121.0792 4.1434 -175.0787 80.2248 -163.2204 -45.6317 -5.6117 174.6502 179.4472 -0.7149 -0.4128 179.4251 118.1765 -121.2087 4.4852 -61.9639 58.6508 -175.6553 179.9643 0.1876 0.1061 -179.6706 -0.0001 -179.9527 179.8729 -0.0796 -179.7858 0.3769 0.3653 -179.4719 179.8962 0.0326 -0.1604 179.976 -179.6746 0.1905 0.105 179.9701 -111.2511 69.6013 137.3172 -41.8305 14.1675 -164.9802 179.8697 -1.0745 -0.4185 178.6373 -179.9806 0.2037 0.2711 -179.5446 0.1947 -179.8817 -178.8789 1.0447 0.0975 -179.9419 179.9092 -0.1302 -179.9374 0.1681 0.1393 -179.7552 179.7879 -0.3174 -0.1728 179.722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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= 14535 NPrTT= 73670 LenC2= 11464 LenP2D= 35506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00231 0.00441 0.00870 0.01138 0.01526 0.01805 0.01890 0.01946 0.02007 0.02028 0.02042 0.02059 0.02083 0.02097 0.02104 0.02121 0.02130 0.02148 0.02165 0.02187 0.02192 0.02300 0.02385 0.03031 0.04380 0.06220 0.07051 0.07090 0.07373 0.07395 0.09926 0.11425 0.11526 0.11784 0.11936 0.14019 0.14666 0.15790 0.15930 0.15997 0.16002 0.16015 0.16218 0.18632 0.22019 0.22248 0.22808 0.23245 0.23525 0.23877 0.24088 0.24157 0.24757 0.24959 0.25006 0.25018 0.25133 0.25844 0.26501 0.27855 0.29581 0.30979 0.31615 0.32286 0.32484 0.33008 0.33117 0.33231 0.33736 0.33813 0.33877 0.34438 0.34697 0.34778 0.34927 0.34992 0.35069 0.35301 0.35399 0.36718 0.39057 0.40514 0.41161 0.41845 0.42597 0.43414 0.45130 0.45596 0.45851 0.46266 0.46984 0.47567 0.48171 0.48327 0.48871 0.52964 0.57494 1.00003 RFO step: Lambda=-7.76775192D-08. 1 2 3 0.00227250 0.00000348 0.00000000 0.00000254 0.00000068 0.00000068 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 R37 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 A61 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 D79 D80 3.44884 3.45095 2.67276 2.81366 2.66478 2.82039 2.84976 2.64547 2.74505 2.66272 2.35064 2.69866 2.84518 2.67755 2.66703 2.63353 2.63905 2.06603 2.08664 2.08332 2.67628 2.06214 2.08488 2.08365 2.90133 2.08529 2.09027 2.67563 2.67553 2.67325 2.06768 2.66072 2.06662 2.65537 2.06686 2.66580 2.06666 1.84341 1.84217 2.03477 2.05933 2.08627 2.06745 2.12946 1.92816 2.22949 2.12553 1.93289 2.22251 2.12777 2.06382 2.10328 2.11607 1.89161 1.87595 1.85962 1.97538 1.94488 1.91136 2.08523 2.03947 2.15848 2.02332 2.13221 2.12765 1.87767 1.90399 1.90401 1.90013 1.89966 1.97593 1.97442 1.83253 1.96251 1.88154 1.91642 1.89115 2.18111 1.88320 2.21824 2.17682 2.00445 2.10178 2.08588 2.12658 2.07068 2.09563 2.07506 2.11249 2.08388 2.09753 2.10177 2.07736 2.10212 2.10371 2.08107 2.08028 2.12183 0.01737 -3.12843 -0.02813 2.03046 -2.08616 -0.01837 3.12859 0.02851 -2.03257 2.08936 2.43988 0.29918 -1.74840 0.12591 -2.97966 1.28312 -2.95285 -0.90026 0.01808 -3.14100 3.13958 -0.00720 -0.00058 3.13583 1.82444 -2.37966 -0.21635 -1.31863 0.76045 2.92376 3.14059 -0.00166 0.00047 3.14140 0.00068 3.13725 -3.13700 -0.00043 -3.13536 0.01146 0.00159 -3.13477 3.13399 -0.00428 -0.00169 -3.13996 -3.13948 -0.00119 0.00276 3.14104 -2.82914 0.34946 1.43580 -1.66878 -0.62107 2.55753 3.12074 -0.03008 -0.00245 3.12991 -3.12293 0.02252 0.00200 -3.13574 -0.00043 3.13867 -3.13309 0.00601 0.00133 -3.13941 3.13898 -0.00176 -3.13991 0.00385 0.00419 -3.13525 3.13945 -0.00430 -0.00299 3.13645 0.00004 0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00010 0.00006 -0.00007 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00026 -0.00009 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 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-0.00016 -0.00023 -0.00079 -0.00078 0.00009 0.00010 -0.00023 -0.00025 -0.00012 -0.00014 -0.00098 -0.00095 -0.00100 -0.00097 -0.00100 -0.00097 -0.00011 -0.00019 0.00000 -0.00009 0.00009 0.00012 0.00000 0.00003 0.00001 0.00001 0.00009 0.00009 0.00000 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00003 -0.00001 3.44876 3.45093 2.67278 2.81365 2.66479 2.82039 2.85006 2.64540 2.74500 2.66270 2.35067 2.69869 2.84513 2.67756 2.66704 2.63352 2.63905 2.06603 2.08663 2.08330 2.67630 2.06214 2.08500 2.08352 2.90134 2.08529 2.09028 2.67565 2.67553 2.67326 2.06767 2.66071 2.06662 2.65539 2.06686 2.66579 2.06665 1.84335 1.84211 2.03477 2.05940 2.08625 2.06746 2.12948 1.92814 2.22951 2.12552 1.93287 2.22253 2.12777 2.06383 2.10326 2.11609 1.89166 1.87582 1.85946 1.97545 1.94492 1.91145 2.08526 2.03946 2.15846 2.02333 2.13220 2.12765 1.87763 1.90403 1.90397 1.90012 1.89966 1.97597 1.97444 1.83254 1.96246 1.88154 1.91645 1.89113 2.18117 1.88324 2.21814 2.17688 2.00439 2.10178 2.08587 2.12656 2.07071 2.09563 2.07507 2.11248 2.08388 2.09752 2.10178 2.07737 2.10211 2.10370 2.08110 2.08026 2.12182 0.02068 -3.12606 -0.03329 2.02528 -2.09129 -0.02156 3.12620 0.03364 -2.02746 2.09442 2.43924 0.29849 -1.74905 0.12589 -2.97965 1.28316 -2.95279 -0.90024 0.01810 -3.14107 3.13956 -0.00715 -0.00045 3.13602 1.82402 -2.38015 -0.21663 -1.31920 0.75981 2.92333 3.14072 -0.00164 0.00074 3.14157 0.00061 3.13643 -3.13619 -0.00038 -3.13449 0.01226 0.00143 -3.13500 3.13320 -0.00506 -0.00160 -3.13986 -3.13971 -0.00144 0.00263 3.14090 -2.83012 0.34851 1.43480 -1.66976 -0.62208 2.55655 3.12063 -0.03027 -0.00246 3.12982 -3.12284 0.02265 0.00200 -3.13571 -0.00042 3.13869 -3.13300 0.00610 0.00133 -3.13939 3.13895 -0.00177 -3.13996 0.00383 0.00413 -3.13526 3.13950 -0.00429 -0.00296 3.13643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.008713 0.002273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.345378e-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 R37 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 13 23 9 15 10 15 12 17 16 18 17 11 12 13 10 11 14 24 25 26 14 27 28 29 17 30 31 19 20 21 32 22 33 23 34 23 35 1.825 1.8262 1.4144 1.4889 1.4101 1.4925 1.508 1.3999 1.4526 1.4091 1.2439 1.4281 1.5056 1.4169 1.4113 1.3936 1.3965 1.0933 1.1042 1.1024 1.4162 1.0912 1.1033 1.1026 1.5353 1.1035 1.1061 1.4159 1.4158 1.4146 1.0942 1.408 1.0936 1.4052 1.0937 1.4107 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 A61 9 10 12 16 11 11 12 3 3 10 4 4 9 8 8 9 5 5 5 8 8 25 1 1 8 10 10 13 3 3 3 4 4 28 6 6 6 17 17 30 5 5 7 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 2 2 21 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 15 17 18 12 13 13 10 11 11 9 14 14 9 24 24 8 25 26 25 26 26 8 14 14 13 27 27 4 28 29 28 29 29 17 30 31 30 31 31 7 16 16 19 20 20 21 32 32 22 33 33 23 34 34 23 35 35 21 22 22 105.6195 105.5483 116.5839 117.9908 119.5343 118.4564 122.0092 110.4754 127.7404 121.7837 110.7464 127.3406 121.9123 118.248 120.5092 121.2421 108.3812 107.4838 106.5482 113.1807 111.4337 109.5128 119.4749 116.8531 123.672 115.9274 122.1668 121.9055 107.5824 109.0905 109.0916 108.8692 108.8422 113.2126 113.1261 104.9961 112.4435 107.8041 109.8027 108.3546 124.9684 107.8993 127.0959 124.7227 114.8467 120.423 119.5124 121.8443 118.6413 120.0707 118.8923 121.0367 119.3975 120.1797 120.4226 119.0239 120.4425 120.5336 119.2365 119.1913 121.5721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 15 15 9 9 9 15 15 10 10 10 17 17 17 12 12 18 18 18 16 16 12 12 13 13 11 11 11 13 13 13 11 11 12 12 3 3 11 11 3 3 10 10 4 4 9 9 1 1 8 8 6 6 30 30 31 31 6 6 20 20 6 6 19 19 18 18 32 32 18 18 33 33 19 19 34 34 20 20 35 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 15 15 15 10 10 15 15 15 12 12 12 17 17 16 16 16 18 18 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 11 4 28 29 9 14 3 28 29 8 25 26 7 16 17 30 31 19 20 9 24 9 24 5 25 26 5 25 26 1 14 1 14 4 14 4 14 8 24 8 24 13 27 13 27 10 27 10 27 5 7 5 7 5 7 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 2 22 2 22 2 21 2 0.9954 -179.2457 -1.6115 116.3366 -119.5282 -1.0525 179.2549 1.6335 -116.4576 119.7115 139.795 17.1417 -100.1757 7.214 -170.7221 73.5171 -169.1857 -51.5812 1.036 -179.966 179.8848 -0.4123 -0.033 179.6698 104.533 -136.3444 -12.3958 -75.5522 43.5704 167.519 179.9425 -0.0952 0.0268 179.9891 0.0391 179.7511 -179.7366 -0.0246 -179.643 0.6564 0.0913 -179.6093 179.5646 -0.2454 -0.0968 -179.9067 -179.8789 -0.0684 0.1579 179.9683 -162.0977 20.0227 82.2653 -95.6143 -35.5849 146.5355 178.805 -1.7237 -0.1406 179.3308 -178.9305 1.2905 0.1145 -179.6645 -0.0246 179.8327 -179.5129 0.3443 0.0764 -179.8748 179.8506 -0.1007 -179.9033 0.2203 0.2398 -179.6365 179.8775 -0.2461 -0.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.0741999999998 AuxInfo=1/0/N:21,22,19,20,11,14,12,16,15,8,23,18,13,9,10,17,2,1,7,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClClOOOOO1C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s8;s1s8;s10s13;s3s4;s6;s5s7s16;s6;s18;s18;s19;s20;s2s21s22;s11;s12;s12;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.781849 0.000000 5.826883 10.839424 0.000000 5.161557 12.154676 2.374599 0.000000 2.950281 6.894975 5.816872 6.245973 0.000000 5.047759 5.852190 8.975524 9.202309 3.280075 0.000000 2.908309 7.837045 7.508175 7.584028 2.269860 3.103819 0.000000 2.688545 8.723533 3.711163 4.141997 2.378176 5.622739 3.797323 0.000000 4.457626 10.149822 1.386832 2.305965 4.564684 7.750247 6.162774 2.376840 0.000000 3.935176 11.013257 2.306448 1.383621 4.897251 7.911516 6.221327 2.775766 1.431711 0.000000 4.016430 8.979357 2.479935 3.609962 3.461087 6.710641 5.126671 1.420499 1.374824 2.459402 0.000000 2.995883 7.640323 4.993066 5.641511 1.460809 4.600369 2.744747 1.500373 3.755330 4.275806 2.519994 0.000000 1.721439 9.697602 4.106830 3.690692 2.958625 5.850355 3.903483 1.395872 2.736324 2.355102 2.441879 2.515583 0.000000 2.684640 10.841336 3.609486 2.480204 4.277001 7.075603 5.260508 2.478265 2.455416 1.375531 2.897064 3.841706 1.414274 0.000000 6.206423 12.083739 1.466518 1.468637 6.750321 9.827638 8.314350 4.598583 2.280860 2.279980 3.629894 6.025889 4.570281 3.630885 0.000000 3.727198 6.763014 7.842682 7.868801 2.338197 1.436145 2.474375 4.495039 6.576181 6.597572 5.657826 3.725096 4.536528 5.702036 8.585499 0.000000 2.881017 7.136246 7.034245 7.184220 1.380769 2.433521 1.201124 3.423414 5.718146 5.832239 4.684963 2.441764 3.617820 4.954572 7.860907 1.524829 0.000000 5.906885 4.472220 8.987582 9.543528 3.531374 1.388157 3.909250 5.879148 7.876687 8.263952 6.750337 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3.444921 1.093294 2.750040 3.442669 3.976843 4.222444 5.900376 4.923986 7.518337 6.815054 8.893503 7.684265 9.574055 9.020096 0.000000 2.843682 8.924470 5.833615 6.257363 2.119897 4.940951 2.348176 2.189736 4.535871 4.859716 3.375060 1.104205 2.819525 4.196879 6.792732 3.967638 2.497800 5.478704 5.320549 6.653199 6.397312 7.539556 7.411940 3.667966 0.000000 4.212011 8.475941 5.072248 6.163306 2.106319 5.388706 3.270762 2.166873 4.017032 4.833024 2.632679 1.102448 3.460814 4.657669 6.307627 4.324363 3.024359 5.614317 5.011479 6.901821 5.907527 7.576017 7.127924 2.394180 1.802187 0.000000 2.903461 13.180191 4.503443 2.839680 5.227772 7.971138 6.532748 3.486213 3.452466 2.182596 3.974823 4.753928 2.197745 1.091236 4.233609 6.676042 6.063718 9.041043 9.131115 10.272308 10.437967 11.445430 11.502269 5.068078 4.926915 5.621021 0.000000 6.994423 14.563214 2.123350 2.123623 7.255120 10.566961 9.363360 5.345370 3.029516 3.026565 4.332115 6.743737 5.302627 4.330170 1.103269 9.115240 8.593457 11.261515 10.797950 12.665436 11.838788 13.560638 13.165297 4.798964 7.517387 6.942999 4.808323 0.000000 7.027719 15.051492 2.122880 2.122793 7.631646 11.149668 9.496716 5.377798 3.052008 3.049188 4.360099 6.777347 5.334658 4.358116 1.102621 9.723295 8.936797 11.821702 11.348724 13.210817 12.362110 14.087805 13.681253 4.826524 7.378905 6.916138 4.833029 1.841716 0.000000 3.982754 7.894168 7.961060 7.926370 2.793832 2.038950 3.028575 4.732719 6.705766 6.684858 5.844645 4.119598 4.725834 5.796149 8.658785 1.103487 2.147310 3.323703 3.961681 4.413646 5.366635 5.705219 6.080379 6.227120 4.247853 4.864145 6.138793 8.934407 9.590942 0.000000 5.022559 6.801528 7.633321 8.106638 2.465729 2.135524 3.296599 4.739248 6.539795 6.868701 5.537192 3.967722 5.202643 6.299200 8.543898 1.106126 2.175177 2.728515 2.767044 4.065332 4.118833 5.081076 5.082324 5.623946 4.422590 4.351189 6.884894 8.742097 9.500675 1.791626 0.000000 6.325146 4.959489 8.289031 9.267865 3.162779 2.805289 3.346828 5.455941 7.309729 7.972425 6.062239 4.266013 6.337266 7.579561 9.461867 2.616708 2.758859 2.199248 1.094168 3.459582 2.163837 3.932216 3.418000 5.771785 4.654766 4.118649 8.341667 9.752287 10.312624 3.700944 2.253521 0.000000 7.782353 4.982636 11.849080 12.187802 6.072585 2.556667 4.726321 8.418466 10.633776 10.859399 9.488498 7.224149 8.732502 9.997053 12.783998 4.006903 4.799194 2.167207 3.439103 1.093608 3.923100 2.183166 3.430321 9.526364 7.038462 7.520433 10.390333 13.112594 13.659395 4.466381 4.523827 4.354814 0.000000 8.677856 2.924176 10.115874 11.415781 5.498914 4.673427 5.287428 7.594029 9.300592 10.147633 8.002296 6.320425 8.631950 9.884341 11.418751 4.981423 5.069779 3.439197 2.180145 3.923414 1.093735 3.446452 2.174211 7.463433 6.633055 5.860070 10.711255 11.697138 12.203290 6.064132 4.636546 2.488971 5.016824 0.000000 9.816565 2.930472 13.206375 13.911604 7.575658 4.556746 6.272128 9.956232 12.105549 12.563622 10.846215 8.614613 10.538794 11.862912 14.310184 5.858044 6.433688 3.440622 3.931913 2.176889 3.446256 1.093630 2.180279 10.648130 8.494528 8.609887 12.398579 14.634329 15.153990 6.588136 6.095160 5.025750 2.525962 4.346067 0.000000 0.5407226 0.0674570 0.0621122 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 14535 NPrTT= 73670 LenC2= 10910 LenP2D= 33757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1911.32061610456 -1911.31426165992 0.006354444642 -1911.53174520415 -0.217483544227 -1911.51739038161 0.014354822532 -1911.65290126470 -0.135510883089 -1911.65897561811 -0.006074353404 -1911.66036966251 -0.001394044399 -1911.66065515307 -0.000285490560 -1911.66066770642 -0.000012553356 -1911.66088529415 -0.000217587724 -1911.66088505724 0.000000236909 -1911.66088573508 -0.000000677842 -1911.66088597410 -0.000000239020 -1911.66088600049 -0.000000026386 -1911.66088600325 -0.000000002760 -1911.66088600346 -0.000000000211 -1911.66088600344 0.000000000019 -1911.66088600341 0.000000000030 -1911.66088600 18 1.905957719904e+03 -8.667247845369e+03 2.768016627947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81108036e+00 9.08212765e-01 2.15305946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 8 8 8 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 0.007112939 -0.042860934 0.019889066 0.027220060 0.035448840 -0.018648068 -0.000438432 0.013539131 -0.009108174 -0.013113454 -0.003044511 0.010152745 0.004139673 0.015806981 0.006565290 0.006814597 -0.008159727 0.004037803 0.005938477 -0.061353733 -0.032079515 0.004575094 0.008685302 -0.014246122 -0.007241749 -0.012424641 0.013122043 0.012236542 0.010176194 -0.014849984 0.004566628 -0.003073179 -0.000572408 -0.000084662 0.000049445 -0.011769183 -0.018780742 0.021887418 -0.004147022 0.002217519 -0.004536021 0.002294543 -0.005690291 0.004986567 -0.000080550 -0.003966403 -0.016219446 0.014854116 0.007029326 0.047171277 0.032107364 0.010100318 -0.011110794 0.002033400 -0.009999813 0.002012255 0.001870349 -0.001077951 0.000623482 -0.000634760 -0.002234606 0.004959729 -0.001380213 0.008058630 -0.000929240 -0.000593659 -0.013610592 -0.017650942 0.009183493 0.001694042 0.001613026 -0.002339934 0.002025528 0.002790476 0.002282359 -0.007412629 -0.000946703 -0.002506387 -0.000917740 -0.001041081 0.001325025 -0.006331575 0.004027794 -0.000698048 -0.005150182 0.005319471 0.001174260 -0.006416914 0.005838417 -0.004308097 -0.002497512 -0.001709960 -0.002888232 -0.000394295 -0.000063171 -0.000039278 -0.000119177 -0.002379331 0.001191210 -0.000254232 0.002077810 -0.000830543 0.002003578 0.000489798 -0.000362887 0.061353733 0.013043256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1911.69038800244 -1911.69134899692 -0.000960994483 -1911.69132457419 0.000024422736 -1911.69135462140 -0.000030047215 -1911.69137755073 -0.000022929327 -1911.69137392561 0.000003625123 -1911.69137842972 -0.000004504112 -1911.69137833476 0.000000094957 -1911.69137851307 -0.000000178313 -1911.69137852308 -0.000000010010 -1911.69137852331 -0.000000000228 -1911.69137852324 0.000000000075 -1911.69137852 12 1.904578779257e+03 -8.475915100464e+03 2.673194640840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97484 1.00981 1.09033 0.93145 1.79823 1.78737 1.80177 0.22748 0.22853 0.22766 0.86728 0.72738 0.90775 0.86592 0.67050 0.95301 0.74383 1.22403 0.97450 1.01053 1.08664 0.92874 1.79064 1.79822 1.79874 0.22828 0.22784 0.22807 0.76892 0.86371 0.86750 0.73580 0.88470 0.90576 1.13241 0.85925 0.95434 0.91000 0.99121 1.15166 1.26275 0.20045 0.37501 0.42452 1.13242 0.85924 0.95516 0.90909 1.07598 1.05177 1.27689 0.30050 0.25523 0.44017 1.13245 0.85922 0.95439 0.89824 1.05496 1.19431 1.15201 0.25944 0.39464 0.36864 1.13233 0.85934 0.94585 0.90464 0.96703 1.20874 1.25598 0.15886 0.38859 0.42727 1.13256 0.85911 0.98083 0.85501 1.18500 1.05617 1.12878 0.40403 0.31101 0.29644 1.17432 0.81402 0.75179 0.35743 0.89019 0.87912 0.83519 -0.12387 -0.31898 0.04651 1.17436 0.81395 0.77153 0.30530 0.90248 0.79092 0.87628 -0.02305 0.04720 0.14831 1.17438 0.81395 0.77327 0.32142 0.76269 0.94519 0.85608 0.01474 -0.01295 0.15465 1.17431 0.81408 0.74667 0.55699 0.89047 0.90855 0.83801 0.16285 0.18521 0.24382 1.17438 0.81408 0.74011 0.71648 0.80709 1.00610 0.78725 0.05338 0.26158 0.10543 1.17446 0.81386 0.73778 0.75723 0.88247 0.78731 0.86565 0.11961 -0.00712 0.19945 1.17429 0.81412 0.74598 0.52827 0.88740 0.90929 0.84936 0.05621 0.15206 0.21278 1.17463 0.81397 0.77885 0.62360 0.82169 0.74650 0.92054 0.07589 0.07688 0.16879 1.17433 0.81412 0.74383 0.66367 0.73375 0.96809 0.91477 0.07043 0.19564 0.15197 1.17466 0.81397 0.81182 0.23591 0.78863 0.76299 0.88188 0.08477 0.11508 0.05788 1.17446 0.81407 0.77848 0.28474 0.84856 0.86738 0.81533 -0.11384 0.00828 0.12848 1.17432 0.81417 0.74917 0.51171 0.93351 0.87373 0.82995 0.14516 0.08869 0.20260 1.17435 0.81412 0.75157 0.54890 0.89345 0.90483 0.82817 0.03706 0.19562 0.21311 1.17438 0.81408 0.75259 0.53404 0.89131 0.90312 0.81966 -0.06748 0.17617 0.21218 1.17439 0.81412 0.75515 0.51299 0.94443 0.86575 0.80332 0.15431 0.01291 0.14262 1.17448 0.81403 0.74778 0.64784 0.82707 0.87665 0.83602 -0.02200 0.04512 0.17226 0.50973 0.22488 0.50323 0.22714 0.51500 0.24995 0.50598 0.21127 0.51372 0.24180 0.51375 0.24080 0.50678 0.21952 0.50783 0.25166 0.51483 0.23976 0.51026 0.23089 0.51171 0.23606 0.51141 0.23186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O O O 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 -0.037164 -0.066449 -0.261597 -0.256429 -0.268309 -0.248628 -0.208939 0.694288 0.192710 0.196570 -0.520975 -0.465871 -0.330702 -0.329767 -0.201355 -0.430601 0.272429 0.394068 -0.322989 -0.361199 -0.210043 -0.179995 -0.119240 0.265395 0.269633 0.235052 0.282748 0.244476 0.245460 0.273702 0.240508 0.245408 0.258851 0.252226 0.256728 0.00000 -2.35466823e+00 1.01666299e+00 4.05726889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9850 2.5841 1.0313 6.6001 -141.6454 -148.1291 -145.9531 -12.9812 6.9065 -3.8686 3.5971 -2.8866 -0.7105 -12.9812 6.9065 -3.8686 -434.8716 29.4590 43.3733 -68.1794 9.9559 57.6560 -60.6341 8.6631 25.8540 -12.6491 -17530.7423 -1834.3049 -712.3700 -1354.3346 548.9416 -143.4262 233.3962 190.6599 241.1377 -3188.8490 -3268.3109 -412.0264 99.8941 17.4620 -42.6952 0 -1911.6913785 9.844E-9 2.929E-5 2.6743822,-2.1461157,-0.5282665,-9.6512217,5.1347843,-2.8762375 C01 [X(C16H12Cl2O5)] -2.3546682 1.016663 0.4057269 @ 0.000018204 -0.000037751 0.000014682 0.000031919 0.000009889 -0.000021829 -0.000039327 -0.000005038 -0.000038413 -0.000050797 0.000009912 -0.000033826 -0.000104612 0.000013111 -0.000091606 -0.000062321 0.000018545 0.000012225 -0.000004854 0.000007884 -0.000018455 0.000019090 -0.000016780 -0.000003708 0.000028261 -0.000017050 0.000025503 0.000030274 0.000004613 0.000010685 -0.000026609 0.000013764 0.000000465 0.000074794 0.000017046 0.000121029 -0.000020751 0.000067518 -0.000024515 -0.000003217 -0.000016534 0.000009481 0.000027406 -0.000012506 0.000002886 0.000083925 -0.000033697 -0.000015104 0.000047233 -0.000040245 0.000047375 0.000021710 -0.000002607 -0.000012408 -0.000020483 0.000018384 -0.000010090 -0.000021577 0.000000828 0.000008771 0.000005873 0.000011999 -0.000016394 0.000016434 0.000010248 -0.000008568 -0.000040784 -0.000037564 0.000033324 -0.000000896 0.000004311 0.000003972 -0.000006013 -0.000000139 -0.000017621 -0.000007482 -0.000003646 -0.000017428 0.000003681 0.000000881 0.000002491 0.000005960 0.000006818 0.000017211 0.000004743 0.000010015 0.000016069 -0.000010139 0.000001239 0.000000722 -0.000001914 0.000004215 0.000002021 0.000006021 -0.000010194 -0.000000376 0.000005437 -0.000001583 -0.000003351 -0.000003098 0.000001442 0.000004733 -0.000006092 0.000002671 0.000000046 343.0741999999998 AuxInfo=1/0/N:21,22,19,20,11,14,12,16,15,8,23,18,13,9,10,17,2,1,7,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClClOOOOO1C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s8;s1s8;s10s13;s3s4;s6;s5s7s16;s6;s18;s18;s19;s20;s2s21s22;s11;s12;s12;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239876 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12Cl2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.0741999999998 0 1 AuxInfo=1/0/N:21,22,19,20,11,14,12,16,15,8,23,18,13,9,10,17,2,1,7,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClClOOOOO1C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s8;s1s8;s10s13;s3s4;s6;s5s7s16;s6;s18;s18;s19;s20;s2s21s22;s11;s12;s12;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27986.inp" -scrdir="/scratch/" chk=000239876-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 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 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| 0.000182 0.000062 0.077757 0.029079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.4503460905 270 624 270 91 91 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 0 343.0741999999998 AuxInfo=1/0/N:21,22,19,20,11,14,12,16,15,8,23,18,13,9,10,17,2,1,7,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClClOOOOO1C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s8;s1s8;s10s13;s3s4;s6;s5s7s16;s6;s18;s18;s19;s20;s2s21s22;s11;s12;s12;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.846644 0.000000 5.985314 12.985365 0.000000 5.284725 14.167984 2.405610 0.000000 3.372600 7.982481 5.810415 6.367849 0.000000 5.536262 6.032698 9.363617 9.656562 3.657595 0.000000 3.879210 7.134102 7.818656 8.194869 2.345874 2.904428 0.000000 2.807695 10.212114 3.776632 4.209728 2.443959 6.001351 4.121493 0.000000 4.587819 12.099337 1.414365 2.321708 4.585281 8.143915 6.520597 2.421849 0.000000 4.055625 12.857133 2.321381 1.410143 5.004110 8.345494 6.789930 2.813465 1.411332 0.000000 4.130687 10.778878 2.521008 3.641705 3.419649 7.062708 5.318289 1.428068 1.393604 2.450697 0.000000 3.128564 8.840550 5.052395 5.713615 1.508026 4.951839 2.810940 1.505606 3.800966 4.319069 2.534955 0.000000 1.825047 11.125716 4.163335 3.738726 3.177793 6.299748 4.564971 1.416899 2.762842 2.384428 2.444436 2.556555 0.000000 2.769751 12.442909 3.646203 2.515502 4.461880 7.528492 5.967641 2.497685 2.454775 1.396525 2.883596 3.876799 1.416228 0.000000 6.362759 14.266272 1.488925 1.492485 6.807767 10.253046 8.785420 4.681061 2.313296 2.311775 3.681112 6.106587 4.637843 3.681571 0.000000 4.451900 6.910637 7.947265 8.231548 2.374480 1.452619 2.491641 4.675125 6.733211 6.933930 5.703764 3.785200 4.983842 6.176155 8.812141 0.000000 3.672103 7.198514 7.176017 7.577374 1.399923 2.493828 1.243903 3.626201 5.908403 6.198947 4.748971 2.474553 4.108312 5.454004 8.129214 1.535318 0.000000 6.620400 4.628019 9.918306 10.503001 4.236244 1.409051 3.385834 6.663668 8.778902 9.172390 7.586574 5.445270 7.201660 8.484842 10.947112 2.452914 3.150638 0.000000 6.913312 4.115239 9.346644 10.240154 3.993451 2.502584 3.600677 6.363005 8.325977 8.924248 7.071955 5.103740 7.152298 8.432325 10.497841 2.899827 3.253453 1.415882 0.000000 7.731121 4.109740 11.321653 11.861560 5.597312 2.380452 4.406895 7.998665 10.165421 10.523667 8.964928 6.742049 8.478880 9.773215 12.343151 3.715515 4.413601 1.415831 2.457546 0.000000 8.234091 2.795701 10.311307 11.400950 5.233506 3.769202 4.738248 7.500235 9.380392 10.095983 8.087423 6.191020 8.402092 9.689525 11.544639 4.313219 4.563913 2.445244 1.414623 2.829710 0.000000 8.927770 2.799604 12.127635 12.873411 6.537749 3.687489 5.374410 8.927137 11.042766 11.530574 9.783441 7.596119 9.553180 10.872691 13.241784 4.896610 5.449727 2.446376 2.838307 1.407992 2.457674 0.000000 9.132224 1.826163 11.652477 12.646451 6.366947 4.207122 5.496593 8.691108 10.673220 11.320527 9.376996 7.341153 9.501624 10.817518 12.860178 5.115674 5.492535 2.801857 2.434560 2.428947 1.405159 1.410679 0.000000 5.002604 10.296144 2.832348 4.493173 3.601815 7.192978 5.472975 2.195436 2.172071 3.444921 1.093294 2.750040 3.442670 3.976844 4.222443 5.900377 4.923987 7.518338 6.815054 8.893504 7.684265 9.574055 9.020096 0.000000 2.843682 8.924469 5.833616 6.257364 2.119897 4.940951 2.348175 2.189736 4.535871 4.859717 3.375060 1.104205 2.819525 4.196879 6.792732 3.967637 2.497800 5.478704 5.320548 6.653199 6.397311 7.539555 7.411939 3.667967 0.000000 4.212011 8.475941 5.072248 6.163306 2.106319 5.388706 3.270762 2.166873 4.017032 4.833024 2.632679 1.102448 3.460814 4.657669 6.307627 4.324363 3.024359 5.614318 5.011479 6.901822 5.907527 7.576017 7.127923 2.394180 1.802187 0.000000 2.903461 13.180191 4.503442 2.839680 5.227772 7.971139 6.532748 3.486213 3.452466 2.182595 3.974824 4.753928 2.197746 1.091235 4.233608 6.676042 6.063718 9.041044 9.131115 10.272309 10.437968 11.445430 11.502269 5.068078 4.926915 5.621021 0.000000 6.994423 14.563214 2.123351 2.123623 7.255120 10.566962 9.363360 5.345370 3.029516 3.026566 4.332115 6.743738 5.302628 4.330171 1.103270 9.115240 8.593457 11.261516 10.797951 12.665436 11.838788 13.560637 13.165297 4.798965 7.517388 6.942999 4.808323 0.000000 7.027719 15.051491 2.122880 2.122792 7.631645 11.149667 9.496715 5.377797 3.052008 3.049188 4.360099 6.777346 5.334658 4.358116 1.102621 9.723294 8.936797 11.821702 11.348723 13.210817 12.362109 14.087804 13.681252 4.826523 7.378905 6.916137 4.833028 1.841717 0.000000 3.982753 7.894167 7.961060 7.926371 2.793832 2.038950 3.028574 4.732719 6.705767 6.684857 5.844645 4.119597 4.725833 5.796148 8.658785 1.103487 2.147309 3.323703 3.961680 4.413646 5.366635 5.705218 6.080379 6.227120 4.247852 4.864145 6.138793 8.934408 9.590942 0.000000 5.022559 6.801527 7.633321 8.106638 2.465730 2.135525 3.296599 4.739249 6.539795 6.868700 5.537192 3.967721 5.202642 6.299200 8.543898 1.106127 2.175177 2.728515 2.767044 4.065332 4.118833 5.081076 5.082324 5.623947 4.422590 4.351190 6.884894 8.742097 9.500675 1.791627 0.000000 6.325145 4.959489 8.289030 9.267865 3.162779 2.805289 3.346829 5.455941 7.309729 7.972425 6.062239 4.266012 6.337265 7.579561 9.461866 2.616708 2.758859 2.199249 1.094168 3.459582 2.163838 3.932216 3.418000 5.771785 4.654766 4.118649 8.341667 9.752287 10.312623 3.700943 2.253521 0.000000 7.782353 4.982635 11.849080 12.187803 6.072586 2.556668 4.726322 8.418467 10.633777 10.859400 9.488499 7.224149 8.732502 9.997053 12.783998 4.006904 4.799194 2.167207 3.439103 1.093608 3.923101 2.183166 3.430321 9.526365 7.038462 7.520433 10.390334 13.112594 13.659395 4.466381 4.523828 4.354814 0.000000 8.677855 2.924176 10.115874 11.415780 5.498914 4.673427 5.287428 7.594029 9.300592 10.147632 8.002295 6.320424 8.631949 9.884340 11.418750 4.981423 5.069779 3.439197 2.180145 3.923413 1.093734 3.446452 2.174210 7.463433 6.633054 5.860070 10.711254 11.697138 12.203290 6.064131 4.636546 2.488971 5.016824 0.000000 9.816565 2.930472 13.206375 13.911605 7.575659 4.556746 6.272129 9.956233 12.105549 12.563622 10.846215 8.614613 10.538793 11.862911 14.310184 5.858044 6.433688 3.440622 3.931913 2.176888 3.446256 1.093630 2.180280 10.648131 8.494527 8.609888 12.398580 14.634329 15.153990 6.588136 6.095160 5.025750 2.525962 4.346067 0.000000 C16H12Cl2O5 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 0 343.0741999999998 AuxInfo=1/0/N:21,22,19,20,11,14,12,16,15,8,23,18,13,9,10,17,2,1,7,6,5,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClClOOOOO1C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s8;s1s8;s10s13;s3s4;s6;s5s7s16;s6;s18;s18;s19;s20;s2s21s22;s11;s12;s12;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5407226 0.0674570 0.0621122 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= 14535 NPrTT= 73670 LenC2= 10910 LenP2D= 33757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1911.37070996934 -1911.30723738338 0.063472585962 -1911.53573966426 -0.228502280880 -1911.49586023871 0.039879425544 -1911.67746432763 -0.181604088916 -1911.68873593816 -0.011271610526 -1911.69089782123 -0.002161883069 -1911.69129226270 -0.000394441475 -1911.69131185267 -0.000019589967 -1911.69130121745 0.000010635217 -1911.69129933872 0.000001878728 -1911.69130200367 -0.000002664948 -1911.69130196137 0.000000042301 -1911.69130215451 -0.000000193143 -1911.69130215993 -0.000000005416 -1911.69130216040 -0.000000000471 -1911.69130216041 -0.000000000010 -1911.69130216044 -0.000000000031 -1911.69130216 18 1.904579215572e+03 -8.475916221490e+03 2.673195357667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211273. 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= 36585 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= 1.63D-14 1.00D-09 XBig12= 5.42D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.65D+02 2.10D+00. 105 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.03D+00 1.16D-01. 105 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.41D-03 4.08D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.89D-07 6.52D-05. 21 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.22D-11 7.02D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 6.13D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.190 15.939 209.948 33.431 -8.059 112.447 500.301 28.866 447.646 88.013 -18.205 196.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2999.900S Sun Feb 4 06:02:59 2018 -100.72005 -100.69839 -18.83545 -18.83329 -18.82148 -18.80650 -18.77805 -10.04342 -10.03869 -9.99929 -9.99506 -9.98824 -9.98168 -9.97678 -9.97630 -9.96302 -9.95118 -9.94509 -9.94348 -9.92442 -9.92285 -9.92201 -9.91649 -9.19899 -9.17741 -7.02480 -7.01100 -7.01066 -7.00317 -6.98937 -6.98917 -1.05267 -1.02266 -0.98428 -0.96990 -0.94724 -0.83519 -0.80779 -0.78532 -0.76102 -0.74400 -0.70995 -0.70382 -0.69331 -0.67461 -0.64857 -0.62232 -0.59341 -0.57881 -0.57032 -0.55039 -0.52495 -0.49884 -0.49110 -0.48613 -0.48255 -0.47334 -0.46754 -0.45763 -0.44159 -0.43424 -0.42900 -0.42347 -0.41115 -0.40653 -0.39842 -0.39500 -0.38877 -0.38730 -0.37282 -0.36372 -0.35249 -0.34528 -0.34177 -0.34132 -0.33920 -0.33607 -0.33170 -0.32174 -0.31374 -0.29473 -0.28595 -0.27847 -0.27399 -0.26535 -0.26516 -0.24833 -0.24179 -0.24055 -0.20606 -0.19925 -0.07112 -0.06222 -0.06106 -0.04951 -0.03671 -0.03572 -0.01110 0.00701 0.02776 0.03029 0.05439 0.05741 0.08045 0.08431 0.08794 0.09143 0.10126 0.10705 0.11720 0.12374 0.13375 0.13789 0.14337 0.14778 0.15252 0.15744 0.16059 0.16332 0.16803 0.17780 0.18884 0.19362 0.20667 0.21211 0.22151 0.22536 0.22642 0.23464 0.24550 0.24853 0.25677 0.26537 0.27778 0.28252 0.28635 0.29421 0.29726 0.30472 0.31095 0.31325 0.32299 0.32659 0.33351 0.33773 0.34158 0.35004 0.35510 0.36110 0.36861 0.37141 0.37344 0.37967 0.38213 0.38600 0.39442 0.40293 0.40443 0.40999 0.41176 0.42031 0.42580 0.43029 0.43603 0.44705 0.45489 0.46067 0.47424 0.48191 0.49586 0.50696 0.51332 0.52127 0.52444 0.55927 0.58159 0.58500 0.59212 0.60905 0.60997 0.62075 0.63463 0.64518 0.65407 0.67859 0.68137 0.69044 0.71268 0.71518 0.72858 0.73336 0.74168 0.75553 0.77943 0.78723 0.79260 0.79660 0.81524 0.82601 0.83542 0.84830 0.86128 0.87192 0.88032 0.88909 0.90757 0.91428 0.91801 0.94003 0.94323 0.96825 0.97751 0.98255 0.99386 1.02511 1.03305 1.05573 1.05984 1.06550 1.07945 1.10076 1.12302 1.13431 1.14035 1.16617 1.18334 1.19270 1.21482 1.27466 1.29323 1.31308 1.33310 1.37247 1.45432 1.66879 1.71941 1.72839 1.73551 1.80373 5.87130 5.87935 5.89891 5.91006 5.91409 5.93931 8.80410 8.83639 22.24247 22.25269 22.37964 22.43352 22.47561 22.49943 22.53920 22.55181 22.55926 22.58006 22.60966 22.63330 22.66878 22.67751 22.75199 22.76154 41.49144 41.50539 41.52002 41.52806 41.55593 217.70505 217.74277 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O O O 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 -0.037125 -0.066465 -0.261720 -0.256518 -0.268397 -0.248678 -0.208953 0.694333 0.192840 0.196504 -0.521021 -0.465836 -0.330693 -0.329800 -0.201137 -0.430561 0.272514 0.394187 -0.322940 -0.361191 -0.210114 -0.179993 -0.119173 0.265388 0.269599 0.235048 0.282756 0.244426 0.245417 0.273690 0.240496 0.245334 0.258846 0.252218 0.256719 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 20 21 22 23 Cl Cl O O O O O C C C C C C C C C C C C C C C C -0.037125 -0.066465 -0.261720 -0.256518 -0.268397 -0.248678 -0.208953 0.694333 0.192840 0.196504 -0.255632 0.038811 -0.330693 -0.047044 0.288706 0.083625 0.272514 0.394187 -0.077606 -0.102345 0.042104 0.076726 -0.119173 0.00000 -2.34690434e+00 -8.68155320e-01 -6.92915252e-01 3.14189752e+02 1.59391508e+01 2.09948228e+02 3.34309508e+01 -8.05890156e+00 1.12446662e+02 -29.0703 -7.8602 -5.3712 -4.5481 0.0011 0.0011 0.0022 2.1407 16.5298 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 -28.9746 -3.9552 16.3814 21.7312 24.5153 45.4725 62.5321 101.5157 105.8840 140.1995 163.1003 178.5285 203.8393 235.7914 247.1236 259.5699 286.9740 301.2153 321.9074 332.5141 350.7399 356.0369 401.7841 415.5655 438.9115 454.4785 497.8558 525.6168 532.9756 548.9058 600.7134 624.8346 641.9618 661.4424 683.3469 689.6163 697.0445 711.5367 758.3080 770.3832 795.5605 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