Gaussian 09 GINC-KIMIK2070 CBGUSER 000156720 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 410.03876099999985 0 1 AuxInfo=1/0/N:14,25,26,23,24,21,22,19,20,17,18,15,16,13,1,2,11,12,7,9,8,10,6,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20,21,22)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1,26.4/rA:37ClClP4OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s7s9;s8s10;s1s2s3;s13;s4;s5;s11s15;s12s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s14;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24943.inp" -scrdir="/scratch/" chk=000156720.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156720 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 35 35 31 16 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 2 2 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 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 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 R38 1 2 3 3 3 3 4 5 7 8 9 10 11 12 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 13 4 5 6 13 15 16 11 12 11 12 17 18 14 27 28 29 17 19 18 20 21 22 23 30 24 31 25 32 26 33 25 34 26 35 36 37 1.7827 1.7915 1.62 1.6143 1.5023 1.7976 1.3687 1.3661 1.2539 1.2538 1.2538 1.2538 1.4218 1.4219 1.5214 1.0924 1.0932 1.0963 1.3922 1.3924 1.3935 1.3935 1.3948 1.3949 1.3949 1.0852 1.3949 1.0808 1.395 1.087 1.3948 1.087 1.3948 1.086 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 4 4 4 5 5 6 3 3 7 7 9 8 8 10 1 1 1 2 2 3 13 13 13 27 27 28 4 4 17 5 5 18 11 11 15 12 12 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 3 3 3 4 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 13 6 13 13 15 16 9 17 17 10 18 18 2 3 14 3 14 14 27 28 29 28 29 29 17 19 19 18 20 20 15 21 21 16 22 22 23 30 30 24 31 31 25 32 32 26 33 33 25 34 34 26 35 35 23 36 36 24 37 37 102.0855 113.3839 102.0714 117.0948 105.6094 114.7889 125.1195 127.2497 122.1758 118.9023 118.9219 122.1811 118.9053 118.9136 107.9536 108.7217 109.4153 106.6862 109.0606 114.7775 111.3013 111.3454 111.5768 107.7111 107.4533 107.2372 120.9327 118.7011 120.3662 121.0189 118.7961 120.185 120.9428 119.2364 119.8208 120.8586 119.2359 119.9055 119.8152 121.2507 118.9209 119.916 123.0725 116.9884 119.9958 122.1996 117.8046 120.0003 122.1962 117.8035 119.9971 120.0009 120.0014 119.9866 120.0411 119.9714 120.0049 120.0291 119.966 120.0067 120.0307 119.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 5 6 13 4 6 13 4 4 4 5 5 5 6 6 6 3 3 3 3 7 7 9 9 8 8 10 10 1 1 1 2 2 2 3 3 3 4 4 19 19 4 4 17 17 5 5 20 20 5 5 18 18 11 11 15 15 12 12 16 16 15 15 30 30 16 16 31 31 17 17 32 32 18 18 33 33 19 19 34 34 20 20 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 15 15 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 15 15 15 16 16 16 1 2 14 1 2 14 1 2 14 17 19 18 20 15 21 15 21 16 22 16 22 27 28 29 27 28 29 27 28 29 11 21 11 21 23 30 23 30 12 22 12 22 24 31 24 31 25 32 25 32 26 33 26 33 25 34 25 34 26 35 26 35 23 36 23 36 24 37 24 37 21 36 21 36 22 37 22 37 70.9049 -55.9688 -179.9968 -73.6264 50.8083 -179.9989 -179.812 63.9971 -56.9237 -73.4292 170.3799 49.4591 57.107 -59.0839 179.9954 -119.9249 59.9918 150.0758 -30.0012 179.9867 0.006 -0.0324 179.9869 179.9934 -0.0026 -0.0307 179.9733 62.6828 -177.1219 -57.3419 -179.4407 -59.2454 60.5347 -59.8322 60.3631 -179.8569 -0.0617 179.9189 -179.977 0.0036 -179.9168 1.4231 0.0003 -178.6598 -0.0632 179.9328 -179.9851 0.0109 -179.9294 -1.7352 -0.0057 178.1884 179.9813 0.0125 0.0004 -179.9684 179.9829 -0.0194 -0.0131 179.9846 -0.0084 -179.728 178.683 -1.0367 0.0028 179.6598 -178.299 1.3579 -0.0084 179.9725 179.9618 -0.0573 0.0102 -179.9328 -179.9876 0.0695 0.0124 -179.9685 179.7321 -0.2488 -0.0051 179.9379 -179.6623 0.2807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 18145 NPrTT= 91527 LenC2= 15598 LenP2D= 47676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00286 0.00458 0.00486 0.01052 0.01345 0.01934 0.01998 0.02078 0.02128 0.02142 0.02151 0.02157 0.02158 0.02161 0.02163 0.02164 0.02168 0.02172 0.02177 0.02193 0.02295 0.02456 0.02876 0.03561 0.05148 0.05785 0.05851 0.06747 0.07339 0.07417 0.09780 0.10658 0.11457 0.13398 0.15075 0.15503 0.15867 0.15944 0.15970 0.15997 0.15997 0.16005 0.16013 0.16020 0.16098 0.16304 0.17678 0.19075 0.20811 0.21342 0.21993 0.22020 0.22602 0.22710 0.23521 0.24146 0.24403 0.24836 0.24983 0.25044 0.25413 0.25791 0.26549 0.27225 0.27722 0.29887 0.31145 0.33214 0.34143 0.34546 0.34566 0.35185 0.35195 0.35267 0.35273 0.35278 0.35384 0.35630 0.36047 0.36508 0.39992 0.41024 0.41780 0.42626 0.42693 0.43589 0.44226 0.45468 0.46224 0.46448 0.46611 0.46763 0.46834 0.47453 0.49898 0.52087 0.55411 0.67041 0.75180 0.79891 0.80750 0.81375 0.81988 0.91605 RFO step: Lambda=-5.72200296D-08. 1 2 0.00095136 0.00000080 0.00000032 0.00000004 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 R38 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 A62 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 D81 D82 D83 D84 3.53872 3.55896 3.34115 3.27971 2.99096 3.64187 2.65304 2.64106 2.43532 2.44453 2.44584 2.43958 2.78507 2.79352 2.86238 2.08603 2.08554 2.08454 2.69367 2.67143 2.69087 2.67262 2.67566 2.67375 2.66207 2.06682 2.66143 2.06610 2.65481 2.06602 2.65550 2.06611 2.67711 2.06867 2.67508 2.06892 2.06714 2.06705 1.76997 2.04847 1.70616 2.11755 1.66109 2.07830 2.16672 2.25752 2.15039 2.06370 2.06908 2.15299 2.04407 2.08558 1.89220 1.84561 1.93703 1.85454 1.93979 1.98902 1.92091 1.92131 1.90961 1.89732 1.91124 1.90329 2.17773 2.02944 2.07199 2.04949 2.15157 2.08207 2.13702 2.04261 2.10335 2.14077 2.04145 2.10097 2.10576 2.05631 2.12111 2.09133 2.08567 2.10609 2.09628 2.06170 2.12521 2.09529 2.06124 2.12664 2.09983 2.08529 2.09805 2.11017 2.07701 2.09595 2.08910 2.09271 2.10138 2.08617 2.09385 2.10316 2.32825 -0.02039 -2.26351 -2.19492 0.11262 2.36031 -3.07661 1.19781 -0.94430 -1.29134 2.98308 0.84097 0.98399 -1.02477 3.11630 -1.31005 1.92950 3.06689 -0.06276 -2.86872 0.25111 0.27608 -2.88727 -2.69256 0.45141 0.48322 -2.65600 1.05775 -3.13441 -1.04310 -3.11822 -1.02719 1.06412 -1.02344 1.06759 -3.12429 0.07636 -3.04273 3.11780 -0.00129 3.05586 -0.08532 0.00599 -3.13519 0.03595 -3.10809 -3.11709 0.02206 3.12936 0.00244 -0.00008 -3.12700 -3.12791 0.00997 -0.00764 3.13024 3.11048 -0.02713 -0.02880 3.11678 -0.00184 3.13550 3.13933 -0.00652 -0.01537 3.13778 3.11138 -0.01866 0.01181 -3.13168 -3.12593 0.01376 0.01332 -3.12869 -3.13240 0.00878 -0.00715 3.13636 3.13873 -0.00095 0.00877 -3.13241 3.13868 -0.00249 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00001 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 0.00015 -0.00017 0.00022 -0.00016 0.00006 0.00007 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0.00036 0.00045 0.00020 0.00020 0.00029 0.00004 0.00021 0.00030 -0.00061 -0.00074 -0.00011 -0.00046 -0.00015 -0.00050 -0.00157 -0.00168 -0.00168 -0.00179 -0.00010 -0.00009 -0.00012 -0.00004 -0.00002 -0.00005 0.00011 0.00013 0.00010 -0.00045 -0.00010 -0.00054 -0.00018 0.00008 -0.00003 0.00015 0.00004 -0.00023 -0.00011 -0.00012 0.00000 0.00006 -0.00013 -0.00006 -0.00025 0.00041 0.00032 0.00008 -0.00001 0.00020 0.00014 0.00009 0.00002 -0.00002 0.00000 0.00010 0.00012 0.00004 0.00000 0.00023 0.00020 0.00006 0.00000 0.00016 0.00009 -0.00011 -0.00007 -0.00005 -0.00001 -0.00009 -0.00003 -0.00011 -0.00004 0.00005 0.00001 0.00008 0.00005 3.53901 3.55866 3.34140 3.27960 2.99096 3.64202 2.65282 2.64097 2.43529 2.44458 2.44590 2.43961 2.78497 2.79334 2.86227 2.08603 2.08555 2.08455 2.69373 2.67148 2.69092 2.67265 2.67566 2.67383 2.66203 2.06682 2.66138 2.06609 2.65477 2.06603 2.65541 2.06612 2.67712 2.06867 2.67510 2.06891 2.06713 2.06704 1.77052 2.04822 1.70597 2.11740 1.66099 2.07850 2.16672 2.25774 2.15047 2.06365 2.06907 2.15295 2.04404 2.08566 1.89217 1.84548 1.93699 1.85456 1.93998 1.98900 1.92090 1.92133 1.90967 1.89733 1.91122 1.90323 2.17781 2.02944 2.07191 2.04963 2.15144 2.08206 2.13702 2.04257 2.10338 2.14095 2.04136 2.10087 2.10581 2.05625 2.12112 2.09138 2.08564 2.10607 2.09629 2.06168 2.12521 2.09538 2.06112 2.12668 2.09983 2.08530 2.09804 2.11015 2.07703 2.09594 2.08909 2.09272 2.10138 2.08616 2.09387 2.10315 2.32828 -0.02047 -2.26354 -2.19347 0.11415 2.36192 -3.07677 1.19774 -0.94462 -1.29098 2.98353 0.84118 0.98419 -1.02449 3.11634 -1.30984 1.92979 3.06627 -0.06350 -2.86883 0.25066 0.27593 -2.88777 -2.69412 0.44973 0.48154 -2.65780 1.05764 -3.13450 -1.04322 -3.11826 -1.02721 1.06406 -1.02333 1.06771 -3.12419 0.07590 -3.04283 3.11726 -0.00148 3.05594 -0.08535 0.00614 -3.13515 0.03572 -3.10820 -3.11721 0.02206 3.12942 0.00231 -0.00014 -3.12725 -3.12750 0.01029 -0.00756 3.13023 3.11068 -0.02699 -0.02871 3.11680 -0.00185 3.13550 3.13943 -0.00640 -0.01533 3.13778 3.11161 -0.01847 0.01187 -3.13169 -3.12577 0.01385 0.01321 -3.12876 -3.13245 0.00876 -0.00724 3.13633 3.13862 -0.00100 0.00882 -3.13239 3.13877 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.004970 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048749e-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 R38 1 2 3 3 3 3 4 5 7 8 9 10 11 12 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 13 4 5 6 13 15 16 11 12 11 12 17 18 14 27 28 29 17 19 18 20 21 22 23 30 24 31 25 32 26 33 25 34 26 35 36 37 1.8726 1.8833 1.7681 1.7355 1.5827 1.9272 1.4039 1.3976 1.2887 1.2936 1.2943 1.291 1.4738 1.4783 1.5147 1.1039 1.1036 1.1031 1.4254 1.4137 1.4239 1.4143 1.4159 1.4149 1.4087 1.0937 1.4084 1.0933 1.4049 1.0933 1.4052 1.0933 1.4167 1.0947 1.4156 1.0948 1.0939 1.0938 -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 = -0.0001|-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 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 A62 4 4 4 5 5 6 3 3 7 7 9 8 8 10 1 1 1 2 2 3 13 13 13 27 27 28 4 4 17 5 5 18 11 11 15 12 12 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 3 3 3 4 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 13 6 13 13 15 16 9 17 17 10 18 18 2 3 14 3 14 14 27 28 29 28 29 29 17 19 19 18 20 20 15 21 21 16 22 22 23 30 30 24 31 31 25 32 32 26 33 33 25 34 34 26 35 35 23 36 36 24 37 37 101.412 117.3686 97.7559 121.3267 95.1733 119.0779 124.1439 129.3463 123.2086 118.2415 118.5497 123.357 117.1169 119.4951 108.4149 105.7457 110.9839 106.2573 111.1416 113.9624 110.06 110.0829 109.4127 108.7085 109.506 109.0505 124.7746 116.2781 118.7164 117.427 123.276 119.2935 122.4423 117.0328 120.5131 122.6572 116.9662 120.3764 120.6514 117.8179 121.5307 119.8245 119.4999 120.6703 120.1079 118.1265 121.7653 120.0513 118.1005 121.8477 120.3113 119.4786 120.2096 120.904 119.0039 120.0888 119.6965 119.9033 120.4001 119.529 119.9687 120.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 5 6 13 4 6 13 4 4 4 5 5 5 6 6 6 3 3 3 3 7 7 9 9 8 8 10 10 1 1 1 2 2 2 3 3 3 4 4 19 19 4 4 17 17 5 5 20 20 5 5 18 18 11 11 15 15 12 12 16 16 15 15 30 30 16 16 31 31 17 17 32 32 18 18 33 33 19 19 34 34 20 20 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 15 15 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 15 15 15 16 16 16 1 2 14 1 2 14 1 2 14 17 19 18 20 15 21 15 21 16 22 16 22 27 28 29 27 28 29 27 28 29 11 21 11 21 23 30 23 30 12 22 12 22 24 31 24 31 25 32 25 32 26 33 26 33 25 34 25 34 26 35 26 35 23 36 23 36 24 37 24 37 21 36 21 36 22 37 22 133.3991 -1.1682 -129.6898 -125.7598 6.4526 135.2356 -176.2768 68.6294 -54.1044 -73.9881 170.918 48.1843 56.3786 -58.7152 178.551 -75.0601 110.552 175.7198 -3.596 -164.3653 14.3878 15.8185 -165.4284 -154.2721 25.8638 27.6863 -152.1779 60.6045 -179.5885 -59.7654 -178.6606 -58.8536 60.9695 -58.6387 61.1683 -179.0086 4.375 -174.3358 178.6368 -0.074 175.0881 -4.8883 0.3433 -179.6331 2.06 -178.0804 -178.596 1.2637 179.2991 0.1399 -0.0045 -179.1637 -179.2161 0.5712 -0.4375 179.3498 178.2176 -1.5545 -1.6498 178.5781 -0.1052 179.6511 179.8703 -0.3734 -0.8805 179.7813 178.2688 -1.0694 0.6767 -179.4322 -179.1026 0.7884 0.7633 -179.2605 -179.4734 0.5028 -0.4096 179.6999 179.8359 -0.0546 0.5023 -179.4737 179.8333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 410.03876099999985 AuxInfo=1/0/N:14,25,26,23,24,21,22,19,20,17,18,15,16,13,1,2,11,12,7,9,8,10,6,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20,21,22)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1,26.4/rA:37ClClP4OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s7s9;s8s10;s1s2s3;s13;s4;s5;s11s15;s12s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s14;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890772 0.000000 2.909705 2.879250 0.000000 4.248032 3.177615 1.619988 0.000000 3.410803 4.262084 1.614256 2.515001 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1.423947 6.107451 0.000000 6.134021 3.887403 3.766129 2.393073 5.071799 4.167484 4.803407 8.345826 4.280915 6.935933 3.814429 7.412627 4.427385 4.869393 1.413659 6.189358 2.442675 7.245872 0.000000 4.568413 6.122834 3.278766 4.532685 2.474363 3.213827 5.028199 4.791834 3.071955 4.323572 4.306941 3.824769 4.652879 5.336516 5.291237 1.414291 5.249500 2.449195 6.580867 0.000000 7.831373 6.279595 4.913592 3.780319 5.853783 4.834185 2.746433 8.664960 3.625432 7.911011 2.464488 7.933155 6.358215 6.900709 2.467003 6.474179 1.415901 7.465606 2.823629 6.503693 0.000000 6.103571 8.014687 5.292625 6.159129 3.715056 5.812915 6.379737 2.764830 4.729589 3.598873 5.922068 2.466597 6.231917 6.272794 7.108336 2.463155 7.051477 1.414886 8.445749 2.831573 8.337727 0.000000 7.451828 5.093253 5.030705 3.697903 6.337158 5.172187 4.993981 9.508667 5.071954 8.246226 4.289347 8.639581 5.800088 6.272165 2.452223 7.351809 2.816987 8.414814 1.408705 7.610210 2.439776 9.538344 0.000000 5.725402 7.506617 4.686412 5.870599 3.743865 4.510188 5.651427 4.987609 4.046403 5.072381 5.199937 4.288290 6.005557 6.615067 6.557113 2.442332 6.333106 2.811521 7.885560 1.408369 7.501977 2.437090 8.843232 0.000000 8.212404 6.177223 5.507318 4.243040 6.669726 5.456625 4.145166 9.654763 4.812335 8.679032 3.765324 8.872116 6.641985 7.167672 2.844404 7.476604 2.444186 8.513779 2.450674 7.578887 1.404863 9.493492 1.416663 8.676106 0.000000 6.410208 8.357523 5.538468 6.575796 4.234889 5.668991 6.297310 4.158387 4.782972 4.791575 5.943828 3.767911 6.691467 7.023016 7.370928 2.838896 7.157901 2.442929 8.733611 2.456684 8.361969 1.405231 9.736854 1.415589 9.574166 0.000000 2.987669 3.797472 3.071992 3.481828 2.522808 4.545389 7.075373 4.571925 5.020866 2.332059 5.913711 3.474459 2.158686 1.103882 4.874575 3.638444 5.895221 3.989135 5.532176 4.841693 7.231647 5.363412 6.931945 6.006896 7.679978 6.234342 0.000000 3.785655 2.982686 3.094870 2.687705 3.342810 4.575957 6.761143 5.816395 5.021002 3.785051 5.562396 4.820339 2.158781 1.103621 3.880092 4.701404 5.125176 5.281802 4.177501 5.778771 6.296868 6.696424 5.547030 7.083030 6.476905 7.484642 1.793896 0.000000 2.969816 2.991810 3.865858 4.146814 4.007702 5.161164 8.247884 6.310928 6.284806 4.053148 7.009682 5.251824 2.149845 1.103092 5.381982 5.221475 6.648222 5.733157 5.608188 6.249306 7.847337 7.086465 6.981700 7.492156 7.993756 7.865269 1.802374 1.797084 0.000000 5.701905 3.146272 3.800910 2.563981 5.143019 4.381126 5.766123 8.450479 4.943812 6.814396 4.689660 7.467230 3.956351 4.305372 2.153532 6.395208 3.423962 7.427905 1.093715 6.906382 3.917130 8.712334 2.189092 8.271364 3.451321 9.089576 5.122156 3.601309 4.885360 0.000000 4.355317 5.612694 2.892194 4.247417 2.728122 2.356784 4.836285 5.756647 2.934157 5.022130 4.035190 4.713323 4.399644 5.349408 4.843153 2.172200 4.807176 3.439508 6.053113 1.093334 5.987108 3.924712 7.017714 2.179402 6.990766 3.449050 5.071687 5.767266 6.254361 6.402872 0.000000 8.629332 7.281236 5.660085 4.658529 6.440442 5.457627 2.372126 8.989111 3.892828 8.481010 2.624418 8.350053 7.246845 7.800398 3.443086 6.866243 2.158600 7.792135 3.916403 6.765166 1.093288 8.513029 3.443875 7.601264 2.187707 8.434763 8.036408 7.228920 8.787025 5.009642 6.283132 0.000000 6.905477 8.859251 6.223989 6.970698 4.567474 6.855504 7.122719 2.413647 5.609547 3.842872 6.745813 2.624256 7.033182 6.888896 7.946626 3.439526 7.890025 2.157448 9.272992 3.924365 9.163234 1.093340 10.370719 3.442239 10.324844 2.188942 5.897047 7.287495 7.642399 9.518179 5.017373 9.314476 0.000000 8.028692 5.397938 5.860372 4.559663 7.233378 5.998340 6.061808 10.426375 6.146807 9.060053 5.383985 9.545037 6.379390 6.813771 3.438581 8.315781 3.911660 9.383592 2.168072 8.598839 3.433242 10.546851 1.094694 9.860815 2.183099 10.768727 7.577423 6.060621 7.395507 2.519460 7.977189 4.355814 11.374421 0.000000 6.321527 8.053090 5.311686 6.538754 4.631330 4.819078 5.941465 6.056367 4.578361 6.146111 5.604677 5.383016 6.698072 7.463911 7.077689 3.428606 6.740043 3.906319 8.375033 2.162728 7.791902 3.430572 9.234019 1.094823 8.975675 2.180942 6.939417 7.940052 8.329465 8.817573 2.497041 7.801930 4.354472 10.246022 0.000000 9.253532 7.131702 6.577048 5.336476 7.745260 6.429222 4.788026 10.660732 5.761414 9.751150 4.632447 9.915428 7.701478 8.235375 3.938276 8.509346 3.435172 9.539020 3.442765 8.547219 2.168520 10.472388 2.184464 9.590669 1.093883 10.503644 8.765844 7.523914 9.035501 4.360384 7.932742 2.525859 11.297744 2.521020 9.826666 0.000000 7.396243 9.424480 6.609815 7.638232 5.328596 6.648194 7.003170 4.811864 5.703480 5.727352 6.794332 4.635268 7.766253 8.096458 8.380905 3.932726 8.075829 3.434402 9.756466 3.447392 9.218830 2.169512 10.713841 2.184545 10.474533 1.093834 7.283941 8.567204 8.916726 10.148087 4.353194 9.201165 2.528630 11.759140 2.519676 11.366676 0.000000 0.2127319 0.1408911 0.1038865 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= 287 288 289 289 289 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 18145 NPrTT= 91527 LenC2= 14921 LenP2D= 44476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.02D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 288 288 288 288 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2434.72671813771 -2434.11215229387 0.614565843842 -2435.12964508688 -1.017492793008 -2435.29365794341 -0.164012856527 -2435.46253886368 -0.168880920274 -2435.42148481397 0.041054049715 -2435.57152912344 -0.150044309476 -2435.59312514686 -0.021596023421 -2435.59360527559 -0.000480128724 -2435.59400977848 -0.000404502893 -2435.59418752934 -0.000177750860 -2435.59420511341 -0.000017584069 -2435.59438558768 -0.000180474273 -2435.59438937461 -0.000003786927 -2435.59438494198 0.000004432626 -2435.59438994313 -0.000005001152 -2435.59439279221 -0.000002849079 -2435.59439284859 -0.000000056383 -2435.59439284953 -0.000000000933 -2435.59439285143 -0.000000001904 -2435.59439285175 -0.000000000321 -2435.59439285172 0.000000000033 -2435.59439285 22 2.429461887126e+03 -1.206015945899e+04 4.037773647697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 402653184 MDV= 402460563 LenX= 402460563 LenY= 402366486 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74894977e+00 1.56500016e+00 -1.92310682e+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 36 37 17 17 15 8 8 8 8 8 8 8 7 7 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 -0.014788211 -0.028914137 -0.024308531 -0.018501602 0.034588291 0.001110486 -0.027959413 -0.002266436 0.009044393 0.001161743 0.033818214 0.039223472 0.007230556 -0.048433622 0.014239328 -0.004312847 0.028348690 -0.085916876 0.043928075 -0.000429846 0.030737492 0.040723065 -0.028574569 0.020235596 -0.042159102 -0.023676651 0.009470042 -0.045724335 0.003147473 0.016848690 -0.001835429 -0.000612924 0.001789800 -0.003492305 -0.000909378 0.002428665 -0.009253479 -0.017485528 0.044582210 0.003350139 -0.001493236 0.004982090 -0.004749103 0.005066711 -0.010618407 -0.001778538 0.008690117 -0.012625877 0.010267518 0.009499858 -0.006925671 0.008739397 0.002369127 -0.008567977 0.000057196 0.012436452 -0.012398221 0.011491211 0.004212351 -0.017165732 0.016783410 0.007553476 0.000969046 0.017149936 -0.003606143 -0.004603027 -0.001094422 0.004706442 -0.007447567 0.001086900 0.003407522 -0.005106941 0.009998552 0.002330915 0.001322319 0.010692841 -0.002789829 -0.000525774 0.005947125 -0.005207584 -0.001327394 0.004865069 0.004665267 0.001757521 -0.006280216 0.000781349 -0.003395896 -0.006709949 -0.003046388 -0.001431127 -0.010987225 0.003348800 -0.000086961 -0.001779629 -0.004679728 0.007066408 -0.003206975 -0.003963197 0.007317317 -0.000049826 0.003392114 -0.005057323 0.000554783 0.003048695 -0.005094486 0.005228400 0.002147300 0.000352458 0.005406692 -0.001469970 -0.000873546 0.085916876 0.017441529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2435.66463536050 -2435.66467580396 -0.000040443452 -2435.66467232191 0.000003482050 -2435.66467618810 -0.000003866189 -2435.66467625471 -0.000000066615 -2435.66467639260 -0.000000137892 -2435.66467640695 -0.000000014347 -2435.66467640795 -0.000000001000 -2435.66467640813 -0.000000000181 -2435.66467640819 -0.000000000055 -2435.66467641 10 2.426798292196e+03 -1.170800018206e+04 3.863947335586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 402653184 MDV= 402460563 LenX= 402460563 LenY= 402366486 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732579 -100.730923 -76.539221 -18.837965 -18.837888 -18.818300 -18.817424 -18.801090 -18.799616 -18.785261 -14.230444 -14.213762 -10.062611 -10.024839 -10.015484 -9.999409 -9.982508 -9.956262 -9.955415 -9.950415 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0.906148 0.916701 0.934350 0.941023 0.956168 0.968783 0.984353 0.997480 0.999200 1.011694 1.033731 1.050109 1.065422 1.079105 1.103666 1.112016 1.116236 1.134501 1.140834 1.175340 1.186719 1.221279 1.231444 1.255591 1.323389 1.343944 1.358916 1.377180 1.425122 1.453431 1.549556 1.559598 1.580894 1.689162 1.718053 1.740252 1.814140 4.696016 4.745948 4.809699 5.854998 5.877822 5.878888 5.883335 5.896284 5.910085 6.308363 8.633685 8.719962 22.210988 22.237758 22.437780 22.493544 22.509717 22.535477 22.555996 22.592585 22.611527 22.616677 22.630814 22.646301 22.723466 22.744437 31.326731 31.334400 41.438226 41.455860 41.471332 41.501877 41.524796 41.543686 41.570343 166.684075 217.505828 217.599953 137.016966 137.016959 106.133054 29.116165 29.115266 29.115847 29.116653 29.116526 29.116883 29.117924 22.046800 22.047256 15.960108 15.957294 15.957105 15.954053 15.953830 15.954262 15.955816 15.954127 15.955616 15.954262 15.955678 15.953833 15.955612 15.954856 21.398501 21.398534 20.479099 20.478841 20.497534 20.498529 20.497789 20.498757 15.609618 14.672482 14.674817 14.677805 2.493941 2.492890 2.531520 2.635902 2.829107 2.826573 2.809027 2.241663 1.690274 1.674331 3.152744 1.834545 1.817121 1.910122 1.841928 1.942487 1.977886 2.029590 1.936057 1.630001 1.674495 1.919754 1.881446 1.994695 1.893088 2.055598 2.149821 1.679185 1.770173 1.631296 1.743483 1.887105 1.967701 1.724617 1.782579 1.762996 1.779123 1.749687 1.574684 1.627726 1.305085 1.884939 1.616005 1.479510 1.551254 1.412774 1.532504 1.456379 1.552446 1.485458 2.125820 1.538312 2.135825 2.318801 2.249084 2.388706 2.292749 2.395647 2.273386 1.654616 2.243629 2.385490 2.431735 1.580051 1.885668 2.340455 2.340582 1.733293 2.426919 2.505347 2.534605 3.167265 2.129648 2.251076 2.357052 1.965372 1.778998 1.926612 2.529258 2.693983 2.601474 2.607602 2.654932 2.162819 1.950320 2.413514 1.929708 1.370075 1.615816 1.800802 1.482038 1.258912 1.584319 1.758732 1.676342 1.473592 2.004184 2.131726 1.926767 1.837619 1.311204 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2.959757 2.815118 3.096732 2.872723 2.721684 2.960837 3.777106 3.664866 3.237589 3.044739 3.010645 5.002074 4.945792 4.890229 5.300288 5.371432 5.366495 5.497970 11.502443 11.476475 11.482743 16.527222 16.516843 16.570768 16.510265 16.563670 16.536971 25.502690 34.754591 34.789664 57.409694 57.407838 57.404111 57.407978 57.407998 57.404443 57.403315 57.389663 57.392768 57.395893 57.395653 57.400180 57.382292 57.382779 80.066621 80.066451 105.851369 105.851598 105.846582 105.842975 105.841162 105.839737 105.837088 431.571576 561.727974 561.831149 2.426798292196D+03 PT30995S 2017-08-31T11:34:12.000+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 36 37 Cl Cl P O O O O O O O N N 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 0.154324 0.150699 1.348909 -0.510036 -0.505020 -0.548160 -0.193993 -0.196495 -0.176382 -0.171660 0.013226 0.022622 -0.777014 -0.560093 0.334838 0.311876 0.220372 0.213801 -0.322810 -0.313088 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-0.08211 -0.13874 0.15755 0.68237 -1.11711 0.75005 -0.74211 0.74496 0.02961 -0.04403 -0.31247 0.45425 0.65173 0.19909 0.34896 0.04998 -0.14344 -0.00268 -0.79115 -2.42492 -1.58025 -0.26069 -0.30784 -0.85398 0.26107 0.02923 2.62910 -0.76128 0.38420 -0.06927 -0.92679 -1.98766 0.21012 0.05367 0.27025 0.37289 0.31827 -0.08698 -0.05416 0.00231 -0.02229 -0.01829 -0.00528 0.00444 -0.00510 -0.00410 -0.01298 -0.00738 -0.02487 0.00729 -0.01988 -0.01602 -0.07752 -0.00275 -0.00524 -0.12173 -0.00431 -0.06706 -0.00341 -0.00058 0.00289 -0.01723 -0.04032 -0.00589 -0.05649 0.00226 -0.05693 0.00042 -0.00367 0.01696 0.01592 -0.01822 0.02860 0.00170 -0.00437 0.00142 -0.00369 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74387 1.22396 0.97493 1.01105 1.09384 0.91888 1.80094 1.79363 1.79189 0.22754 0.22814 0.22827 0.89922 0.80629 0.78418 0.91825 0.74432 0.72401 0.74387 1.22397 0.97486 1.01110 1.09146 0.91959 1.79765 1.78606 1.80286 0.22796 0.22893 0.22724 0.85546 0.70738 0.92563 0.86058 0.60977 0.94551 0.74234 1.22715 0.95639 1.02401 1.04266 0.31019 1.83074 1.82652 1.82869 0.16528 0.16661 0.16552 0.57065 0.51148 0.54622 0.31584 0.32185 0.15045 1.13236 0.85937 0.93561 0.94625 1.26517 1.05665 1.10002 0.46077 0.29760 0.45411 1.13230 0.85941 0.92897 0.95941 1.18053 1.03688 1.22165 0.40453 0.33086 0.46317 1.13275 0.85896 0.97063 1.01871 1.17665 1.14403 0.98241 0.46487 0.44419 0.35415 1.13277 0.85880 0.99271 0.93159 0.89448 1.33160 1.05792 0.19384 0.43147 0.36590 1.13277 0.85882 0.99157 0.93247 1.21093 0.98478 1.08780 0.37616 0.30636 0.32116 1.13273 0.85883 0.98555 0.94671 1.29232 0.97109 1.03332 0.39568 0.22230 0.35157 1.13275 0.85883 0.98899 0.93454 0.88987 1.09232 1.30667 0.20050 0.35871 0.43760 1.15965 0.83048 0.89314 0.65060 0.96848 0.97852 0.96533 0.09287 0.14838 0.28668 1.15966 0.83050 0.89317 0.65240 0.95549 0.96338 0.98881 0.11115 0.23753 0.18943 1.17480 0.81369 0.71262 0.92827 0.82156 0.73152 0.85937 0.20868 0.16166 0.16705 1.17419 0.81429 0.72379 0.68478 0.94800 0.95254 0.82914 0.19116 0.19290 0.05534 1.17445 0.81398 0.77415 0.30215 0.90299 0.79833 0.82364 -0.03438 -0.03088 0.17790 1.17445 0.81395 0.77841 0.27673 0.79584 0.82356 0.90599 0.09680 -0.04899 0.04885 1.17435 0.81395 0.76526 0.35551 0.86837 0.85210 0.86458 -0.10041 -0.08903 0.21709 1.17433 0.81393 0.76036 0.38647 0.87781 0.91342 0.79719 0.04915 -0.02477 0.02030 1.17438 0.81406 0.75758 0.54757 0.94925 0.90168 0.76810 0.16260 -0.00026 0.22620 1.17434 0.81409 0.75487 0.52972 0.84040 0.92471 0.86830 0.11323 0.15867 0.10103 1.17439 0.81404 0.75877 0.56305 0.97088 0.89755 0.74271 0.14238 0.05127 0.21094 1.17440 0.81402 0.75779 0.56491 0.81552 0.89728 0.89774 0.12196 0.16888 0.11546 1.17445 0.81412 0.76225 0.53251 0.92663 0.93369 0.73278 0.02003 0.08065 0.22412 1.17444 0.81410 0.76032 0.54740 0.82806 0.86753 0.89856 0.14102 0.03440 0.15283 1.17440 0.81416 0.75612 0.54027 0.91143 0.94118 0.75779 -0.03079 0.11732 0.22932 1.17439 0.81416 0.75420 0.53767 0.85259 0.88885 0.87333 0.18857 0.09445 0.04484 0.49539 0.18303 0.50151 0.24230 0.50283 0.23902 0.50782 0.22399 0.50495 0.18965 0.50553 0.20647 0.50684 0.20939 0.51320 0.23975 0.51372 0.24513 0.51302 0.23890 0.51363 0.24297 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 36 37 Cl Cl P O O O O O O O N N 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 0.086763 0.060110 1.297415 -0.507898 -0.517714 -0.547358 -0.191091 -0.202829 -0.190088 -0.200779 0.025868 0.018480 -0.579233 -0.566126 0.297673 0.334406 0.278234 0.231808 -0.301164 -0.279356 -0.325996 -0.327952 -0.201224 -0.218658 -0.211203 -0.223051 0.321579 0.256190 0.258153 0.268188 0.305400 0.288001 0.283772 0.247045 0.241151 0.248082 0.243401 0.00000 -4.45218520e-02 1.76426525e+00 -3.44427272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1132 4.4843 -0.8754 4.5704 -168.7073 -140.9599 -178.4964 -7.3291 -11.6383 22.7667 -5.9861 21.7613 -15.7752 -7.3291 -11.6383 22.7667 41.3118 145.5037 136.2078 84.8072 -25.7155 44.1953 46.5146 -10.6495 23.9002 15.3257 -4532.3149 -6610.7046 -1717.6738 120.7297 -326.2958 98.0118 55.7001 -277.8651 -247.7538 -1803.7541 -974.3962 -1710.9545 -36.9277 -148.9663 21.8566 0 -2435.6646764 8.548E-9 2.238E-5 -4.4505183,16.1790008,-11.7284825,-5.4489827,-8.6527691,16.9264618 C01 [X(C14H11Cl2N2O7P1)] -0.0445219 1.7642653 -0.3444273 @ -0.000006121 -0.000033600 -0.000041475 0.000029633 -0.000039382 -0.000005640 0.000025397 0.000012377 -0.000013857 0.000008703 0.000069698 -0.000006993 0.000029363 -0.000035348 -0.000043171 -0.000001523 -0.000014975 0.000029079 -0.000002051 0.000017755 0.000010792 0.000009383 -0.000014847 0.000002830 -0.000007415 -0.000001378 0.000002298 -0.000021761 0.000008174 -0.000000039 0.000001885 -0.000002993 0.000020936 0.000035582 0.000011472 -0.000060257 -0.000051231 0.000085499 0.000071664 0.000014380 0.000002387 -0.000038021 -0.000034458 -0.000062485 -0.000013792 -0.000021089 0.000013192 0.000005466 0.000026564 0.000000935 -0.000013587 -0.000044844 -0.000016077 0.000052749 0.000001887 0.000018012 0.000017960 0.000016795 0.000006257 0.000008411 -0.000009951 0.000002132 0.000005552 0.000013217 0.000004831 -0.000027627 -0.000014944 -0.000008426 0.000000872 -0.000001610 0.000011613 0.000001080 0.000012224 -0.000006972 0.000005602 -0.000002086 -0.000010705 0.000021393 -0.000003380 -0.000003017 -0.000008394 -0.000007070 -0.000000916 -0.000002361 -0.000003796 -0.000001853 -0.000000638 -0.000000234 -0.000004688 -0.000002601 -0.000000136 -0.000004534 -0.000002813 0.000003561 -0.000000833 0.000007328 -0.000002347 -0.000001760 0.000005174 0.000001190 -0.000000507 0.000004690 0.000005608 -0.000000535 0.000001574 -0.000001978 -0.000001716 0.000004689 0.000002653 0.000003211 0.000001126 410.03876099999985 AuxInfo=1/0/N:14,25,26,23,24,21,22,19,20,17,18,15,16,13,1,2,11,12,7,9,8,10,6,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20,21,22)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1,26.4/rA:37ClClP4OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s7s9;s8s10;s1s2s3;s13;s4;s5;s11s15;s12s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s14;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000156720 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H11Cl2N2O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 410.03876099999985 0 1 AuxInfo=1/0/N:14,25,26,23,24,21,22,19,20,17,18,15,16,13,1,2,11,12,7,9,8,10,6,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20,21,22)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1,26.4/rA:37ClClP4OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s7s9;s8s10;s1s2s3;s13;s4;s5;s11s15;s12s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s14;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-972.inp" -scrdir="/scratch/" chk=000156720-Freq.chk nprocshared=12 mem=21GB #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 000156720 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 35 35 31 16 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 2 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000059 0.085475 0.028060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.221274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2981.5898274508 306 704 306 107 107 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 37 37 37 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 0 0 410.03876099999985 AuxInfo=1/0/N:14,25,26,23,24,21,22,19,20,17,18,15,16,13,1,2,11,12,7,9,8,10,6,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20,21,22)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1,26.4/rA:37ClClP4OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s7s9;s8s10;s1s2s3;s13;s4;s5;s11s15;s12s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s14;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046592 0.000000 3.029756 3.048471 0.000000 4.446267 3.358880 1.768060 0.000000 3.351888 4.386957 1.735550 2.711544 0.000000 3.559529 3.602328 1.582745 2.864268 2.893712 0.000000 7.877687 7.357655 4.908511 4.272199 5.084533 4.878054 0.000000 6.549322 8.037742 5.776728 6.072831 4.082722 6.892631 7.036048 0.000000 5.693513 5.661031 2.840152 2.736399 2.845297 3.070143 2.272222 5.483623 0.000000 4.524528 5.955985 4.184417 4.621751 2.664758 5.514439 6.932331 2.275188 4.970087 0.000000 6.653624 6.082531 3.652583 3.019520 3.996270 3.741784 1.288714 6.496758 1.294281 6.032061 0.000000 5.277692 6.828062 4.576440 5.063008 2.865743 5.705258 6.522804 1.293592 4.686826 1.290969 5.799561 0.000000 1.872608 1.883323 1.927196 2.785642 2.707287 3.030513 6.716510 6.238410 4.684492 4.152492 5.439529 5.001184 0.000000 2.798658 2.810518 2.894746 3.142510 2.999515 4.315546 7.161566 5.616574 5.191112 3.413707 5.931395 4.508440 1.514705 0.000000 5.593169 4.032752 2.807752 1.403930 3.920130 3.292787 3.671387 7.166834 2.875859 5.932693 2.541229 6.245204 3.970026 4.451129 0.000000 4.114606 5.635289 2.835675 3.897514 1.397587 3.457863 5.137478 3.646149 2.992007 2.936241 4.280782 2.546496 3.951200 4.288059 4.915687 0.000000 6.579988 5.341007 3.595588 2.507117 4.441435 3.726292 2.372827 7.362342 2.381283 6.525386 1.473794 6.566777 5.127600 5.648432 1.425428 5.104152 0.000000 5.009978 6.723536 4.090067 4.898427 2.411269 4.872964 5.852868 2.366837 3.938271 2.393966 5.169224 1.478269 4.923655 4.884451 5.964983 1.423947 6.107451 0.000000 6.134021 3.887403 3.766128 2.393072 5.071798 4.167484 4.803406 8.345826 4.280915 6.935933 3.814428 7.412626 4.427385 4.869393 1.413659 6.189358 2.442674 7.245871 0.000000 4.568413 6.122834 3.278766 4.532685 2.474362 3.213827 5.028199 4.791833 3.071955 4.323571 4.306941 3.824768 4.652878 5.336515 5.291237 1.414290 5.249500 2.449195 6.580866 0.000000 7.831374 6.279595 4.913592 3.780319 5.853782 4.834185 2.746432 8.664960 3.625432 7.911011 2.464488 7.933154 6.358215 6.900709 2.467002 6.474179 1.415900 7.465605 2.823629 6.503693 0.000000 6.103570 8.014687 5.292624 6.159129 3.715056 5.812915 6.379737 2.764830 4.729589 3.598872 5.922068 2.466597 6.231917 6.272794 7.108336 2.463154 7.051477 1.414886 8.445749 2.831572 8.337727 0.000000 7.451828 5.093253 5.030705 3.697903 6.337158 5.172187 4.993981 9.508668 5.071955 8.246227 4.289347 8.639582 5.800088 6.272165 2.452223 7.351809 2.816988 8.414814 1.408706 7.610210 2.439776 9.538344 0.000000 5.725402 7.506617 4.686412 5.870599 3.743864 4.510188 5.651427 4.987609 4.046403 5.072381 5.199937 4.288290 6.005556 6.615067 6.557113 2.442332 6.333106 2.811522 7.885559 1.408369 7.501977 2.437090 8.843232 0.000000 8.212406 6.177224 5.507318 4.243040 6.669727 5.456625 4.145166 9.654763 4.812335 8.679033 3.765325 8.872116 6.641986 7.167673 2.844404 7.476604 2.444186 8.513779 2.450674 7.578888 1.404863 9.493492 1.416664 8.676107 0.000000 6.410209 8.357523 5.538469 6.575796 4.234889 5.668991 6.297310 4.158387 4.782972 4.791574 5.943828 3.767911 6.691467 7.023016 7.370928 2.838896 7.157901 2.442930 8.733611 2.456685 8.361969 1.405231 9.736854 1.415589 9.574166 0.000000 2.987670 3.797473 3.071992 3.481828 2.522808 4.545389 7.075372 4.571924 5.020866 2.332059 5.913710 3.474459 2.158686 1.103882 4.874576 3.638444 5.895221 3.989134 5.532176 4.841692 7.231646 5.363412 6.931945 6.006896 7.679978 6.234342 0.000000 3.785656 2.982686 3.094871 2.687705 3.342810 4.575957 6.761143 5.816395 5.021002 3.785051 5.562396 4.820339 2.158782 1.103621 3.880093 4.701404 5.125177 5.281801 4.177501 5.778771 6.296868 6.696423 5.547031 7.083029 6.476906 7.484642 1.793895 0.000000 2.969816 2.991809 3.865858 4.146814 4.007701 5.161164 8.247883 6.310928 6.284806 4.053148 7.009682 5.251824 2.149845 1.103092 5.381982 5.221475 6.648222 5.733157 5.608188 6.249305 7.847337 7.086465 6.981700 7.492156 7.993756 7.865269 1.802374 1.797084 0.000000 5.701906 3.146272 3.800910 2.563981 5.143019 4.381126 5.766123 8.450479 4.943812 6.814397 4.689660 7.467230 3.956351 4.305372 2.153533 6.395209 3.423963 7.427905 1.093716 6.906382 3.917130 8.712334 2.189092 8.271364 3.451322 9.089576 5.122157 3.601309 4.885360 0.000000 4.355318 5.612694 2.892194 4.247418 2.728122 2.356784 4.836285 5.756647 2.934157 5.022131 4.035190 4.713324 4.399644 5.349408 4.843153 2.172200 4.807176 3.439509 6.053112 1.093335 5.987107 3.924712 7.017714 2.179402 6.990766 3.449050 5.071688 5.767266 6.254361 6.402873 0.000000 8.629332 7.281236 5.660085 4.658529 6.440441 5.457627 2.372126 8.989111 3.892828 8.481010 2.624418 8.350053 7.246845 7.800399 3.443085 6.866243 2.158600 7.792135 3.916403 6.765166 1.093289 8.513029 3.443875 7.601264 2.187707 8.434762 8.036408 7.228921 8.787025 5.009643 6.283132 0.000000 6.905478 8.859252 6.223989 6.970699 4.567474 6.855505 7.122719 2.413646 5.609547 3.842871 6.745813 2.624256 7.033182 6.888897 7.946626 3.439527 7.890025 2.157449 9.272992 3.924365 9.163234 1.093341 10.370720 3.442239 10.324844 2.188942 5.897047 7.287495 7.642399 9.518180 5.017374 9.314476 0.000000 8.028693 5.397938 5.860372 4.559663 7.233378 5.998340 6.061807 10.426375 6.146808 9.060053 5.383985 9.545037 6.379390 6.813771 3.438581 8.315781 3.911660 9.383591 2.168073 8.598839 3.433242 10.546851 1.094694 9.860815 2.183099 10.768727 7.577423 6.060622 7.395507 2.519460 7.977189 4.355815 11.374421 0.000000 6.321527 8.053091 5.311687 6.538755 4.631331 4.819078 5.941466 6.056367 4.578362 6.146111 5.604677 5.383016 6.698072 7.463911 7.077690 3.428606 6.740043 3.906320 8.375033 2.162729 7.791902 3.430572 9.234020 1.094823 8.975676 2.180942 6.939417 7.940052 8.329465 8.817574 2.497042 7.801930 4.354473 10.246022 0.000000 9.253533 7.131703 6.577048 5.336476 7.745260 6.429222 4.788026 10.660732 5.761414 9.751150 4.632447 9.915428 7.701479 8.235375 3.938275 8.509347 3.435172 9.539019 3.442765 8.547220 2.168520 10.472388 2.184465 9.590669 1.093882 10.503644 8.765845 7.523914 9.035501 4.360385 7.932742 2.525859 11.297745 2.521021 9.826666 0.000000 7.396244 9.424480 6.609815 7.638233 5.328596 6.648194 7.003170 4.811864 5.703480 5.727351 6.794332 4.635268 7.766253 8.096459 8.380905 3.932726 8.075829 3.434402 9.756466 3.447393 9.218830 2.169512 10.713841 2.184545 10.474533 1.093834 7.283941 8.567204 8.916726 10.148088 4.353195 9.201165 2.528630 11.759140 2.519676 11.366676 0.000000 C14H11Cl2N2O7P 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 0 0 410.03876099999985 AuxInfo=1/0/N:14,25,26,23,24,21,22,19,20,17,18,15,16,13,1,2,11,12,7,9,8,10,6,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20,21,22)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1,26.4/rA:37ClClP4OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s7s9;s8s10;s1s2s3;s13;s4;s5;s11s15;s12s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s14;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2127319 0.1408911 0.1038865 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= 18145 NPrTT= 91527 LenC2= 14921 LenP2D= 44476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.02D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 288 288 288 288 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2434.76094768414 -2433.39124266611 1.369705018031 -2433.08236652544 0.308876140662 -2433.00835056255 0.074015962895 -2429.10732455168 3.901026010868 -2429.10718008621 0.000144465474 -2421.69898762773 7.408192458473 -2425.16559801738 -3.466610389649 -2323.85591683268 101.309681184703 -2422.33054630708 -98.474629474396 -2430.37373487853 -8.043188571456 -2434.97781663974 -4.604081761204 -2435.17542318471 -0.197606544979 -2435.34354100648 -0.168117821766 -2435.52272549095 -0.179184484467 -2435.62258232292 -0.099856831976 -2435.65484039701 -0.032258074087 -2435.66145765945 -0.006617262437 -2435.66343643536 -0.001978775908 -2435.66449383275 -0.001057397396 -2435.66457174436 -0.000077911604 -2435.66460514496 -0.000033400604 -2435.66461883250 -0.000013687540 -2435.66462566508 -0.000006832581 -2435.66462998297 -0.000004317889 -2435.66463168091 -0.000001697943 -2435.66463191300 -0.000000232091 -2435.66463196634 -0.000000053340 -2435.66463197611 -0.000000009771 -2435.66463197794 -0.000000001823 -2435.66463197867 -0.000000000729 -2435.66463197870 -0.000000000038 -2435.66463197871 -0.000000000011 -2435.66463198 33 2.426798462923e+03 -1.170800030528e+04 3.863947382930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117933510. IVT= 305536 IEndB= 305536 NGot= 2818572288 MDV= 1715105847 LenX= 1715105847 LenY= 1715011770 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= 46971 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117639327. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 7.41D+02 9.34D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.07D+03 8.27D+00. 111 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 2.79D+00 1.32D-01. 111 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 3.38D-03 5.22D-03. 102 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.45D-06 8.49D-05. 34 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.39D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.72D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 583 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.267 22.108 242.697 5.713 22.555 184.828 612.988 69.369 534.540 -10.153 56.833 413.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5083S 2017-08-31T11:41:29.000+02:00 -100.73257 -100.73090 -76.53923 -18.83796 -18.83791 -18.81829 -18.81742 -18.80111 -18.79962 -18.78528 -14.23045 -14.21377 -10.06261 -10.02484 -10.01548 -9.99941 -9.98251 -9.95626 -9.95542 -9.95042 -9.94990 -9.94099 -9.93847 -9.93253 -9.93229 -9.92330 -9.21113 -9.20943 -7.03741 -7.03594 -7.02329 -7.02260 -7.02146 -7.02077 -6.50815 -4.72543 -4.72515 -4.72227 -1.12889 -1.11010 -1.01896 -0.99480 -0.97141 -0.95263 -0.92308 -0.84729 -0.83297 -0.81833 -0.77086 -0.76334 -0.74648 -0.73047 -0.71224 -0.69942 -0.66839 -0.65562 -0.63665 -0.59745 -0.58658 -0.57594 -0.55639 -0.53977 -0.52766 -0.50818 -0.49093 -0.48837 -0.47928 -0.47381 -0.47251 -0.46084 -0.45673 -0.45125 -0.44306 -0.44236 -0.43903 -0.43007 -0.42606 -0.41679 -0.41345 -0.40033 -0.39208 -0.37598 -0.37114 -0.36672 -0.36266 -0.36168 -0.34978 -0.34720 -0.33474 -0.33078 -0.31440 -0.31029 -0.30075 -0.29040 -0.28731 -0.28233 -0.28153 -0.27875 -0.27341 -0.27257 -0.26723 -0.26355 -0.25825 -0.25373 -0.25234 -0.23744 -0.23333 -0.15493 -0.13626 -0.10828 -0.08561 -0.07396 -0.07073 -0.06313 -0.05909 -0.05130 -0.01307 -0.00707 0.02209 0.03758 0.05646 0.06025 0.07640 0.09113 0.09974 0.10410 0.10852 0.10970 0.11475 0.11868 0.12722 0.13023 0.13437 0.14678 0.14752 0.15774 0.16433 0.16809 0.17518 0.17637 0.19292 0.20718 0.20988 0.22174 0.22518 0.23348 0.23721 0.23910 0.24399 0.25016 0.25588 0.26219 0.27450 0.28974 0.29522 0.29781 0.30932 0.31277 0.31618 0.32037 0.32191 0.32561 0.32982 0.33282 0.33772 0.34484 0.35130 0.35191 0.35354 0.35980 0.36093 0.37075 0.37314 0.37632 0.38019 0.38220 0.38965 0.39412 0.40971 0.41348 0.41858 0.44158 0.44650 0.45313 0.46311 0.46919 0.48712 0.49287 0.51107 0.51278 0.52884 0.53894 0.54477 0.55442 0.55834 0.56614 0.57342 0.57802 0.58565 0.59194 0.59909 0.60500 0.61295 0.61569 0.63296 0.64227 0.64842 0.65641 0.66089 0.66617 0.67644 0.67987 0.68904 0.69620 0.71380 0.71973 0.72903 0.73023 0.75049 0.75708 0.77079 0.79271 0.80623 0.81650 0.82512 0.85044 0.86450 0.87489 0.88220 0.88673 0.89862 0.90612 0.91671 0.93434 0.94101 0.95617 0.96878 0.98436 0.99746 0.99920 1.01166 1.03370 1.05009 1.06542 1.07904 1.10367 1.11199 1.11621 1.13448 1.14077 1.17533 1.18672 1.22130 1.23147 1.25557 1.32339 1.34392 1.35891 1.37716 1.42511 1.45341 1.54958 1.55963 1.58090 1.68915 1.71804 1.74023 1.81413 4.69599 4.74592 4.80969 5.85498 5.87781 5.87890 5.88337 5.89629 5.91007 6.30836 8.63369 8.71997 22.21099 22.23776 22.43778 22.49354 22.50972 22.53548 22.55600 22.59258 22.61153 22.61668 22.63082 22.64630 22.72346 22.74444 31.32673 31.33439 41.43823 41.45585 41.47132 41.50188 41.52479 41.54368 41.57034 166.68407 217.50584 217.59997 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 36 37 Cl Cl P O O O O O O O N N 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 0.086830 0.060187 1.297359 -0.507815 -0.517664 -0.547250 -0.191098 -0.202827 -0.190049 -0.200780 0.025849 0.018495 -0.579462 -0.565997 0.297420 0.334314 0.278350 0.231742 -0.301244 -0.279264 -0.325994 -0.327977 -0.201203 -0.218623 -0.211206 -0.223000 0.321559 0.256156 0.258147 0.268198 0.305440 0.288018 0.283774 0.247033 0.241129 0.248089 0.243366 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 24 25 26 Cl Cl P O O O O O O O N N C C C C C C C C C C C C C C 0.086830 0.060187 1.297359 -0.507815 -0.517664 -0.547250 -0.191098 -0.202827 -0.190049 -0.200780 0.025849 0.018495 -0.579462 0.269864 0.297420 0.334314 0.278350 0.231742 -0.033046 0.026176 -0.037976 -0.044203 0.045830 0.022506 0.036883 0.020365 0.00000 1.72334185e+00 -3.34875369e-02 -5.11474095e-01 3.22266594e+02 2.21077587e+01 2.42696723e+02 5.71275203e+00 2.25553188e+01 1.84827922e+02 -7.4327 -4.7729 0.0028 0.0030 0.0031 4.9805 13.3458 15.3077 25.2817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1922 15.2436 25.1890 43.1187 47.5282 53.2293 61.6411 89.2332 93.0020 102.3103 118.0960 132.5529 152.8769 167.5179 171.3585 184.8834 196.3862 221.8004 240.9497 246.5225 262.2775 282.8263 292.9015 314.6704 323.3172 337.2418 366.0554 372.8986 395.5195 402.1423 422.7060 436.3129 472.6310 479.8042 500.2106 522.3689 530.0385 557.9075 569.8431 613.9199 618.8816 631.5856 649.6418 663.7946 666.6228 677.2781 697.6841 730.6639 730.9272 771.5747 777.9319 778.9870 784.2873 853.0149 865.5857 877.6537 885.5194 965.0004 973.4600 992.0202 998.7115 1033.3247 1036.8777 1053.8038 1058.8640 1066.2165 1068.9596 1077.1579 1110.7392 1136.7696 1145.3897 1169.1447 1176.7593 1188.4583 1208.4840 1225.3782 1227.7092 1260.5018 1277.2018 1360.5467 1363.1938 1386.8955 1388.4252 1401.2662 1437.0035 1438.0132 1444.1938 1460.4135 1461.0882 1470.2478 1579.1217 1584.7886 1600.4593 1602.3108 2999.1938 3105.1911 3111.4229 3148.9748 3150.9069 3165.1000 3167.0097 3175.7503 3179.2877 3186.5007 3188.4990 9.7853 8.5301 7.8173 8.9068 11.8219 12.4658 9.5587 8.2125 11.5579 9.0477 4.9071 6.4190 11.0414 9.9941 7.2356 10.2623 13.8487 6.4173 8.0404 7.4364 7.4353 5.1778 1.2302 6.9534 2.8232 7.4407 10.4797 10.1386 7.3903 5.6196 4.5662 5.3378 8.1154 10.4592 4.5941 5.2899 5.8159 5.3427 6.4236 8.0130 5.9014 7.0177 7.8958 4.9550 5.6282 8.7247 4.6390 4.0893 4.0801 4.8864 1.9837 4.4782 1.3731 7.2350 7.1121 1.4337 1.4248 1.3629 1.3676 1.3367 1.3453 2.4843 2.9311 5.8083 3.9636 3.4035 3.2876 1.5242 2.3584 1.8624 1.7831 1.3548 1.1405 2.1769 4.7429 6.1700 4.4702 1.5842 1.5578 8.0636 7.9850 7.4564 7.2346 1.1822 2.5061 2.5698 1.0420 1.2143 1.9050 2.4331 7.1247 7.1441 6.5112 6.4715 1.0345 1.1006 1.1007 1.0872 1.0873 1.0910 1.0909 1.0960 1.0951 1.0994 1.0996 0.0010 0.0012 0.0029 0.0098 0.0157 0.0208 0.0214 0.0385 0.0589 0.0558 0.0403 0.0665 0.1520 0.1652 0.1252 0.2067 0.3147 0.1860 0.2750 0.2663 0.3013 0.2440 0.0622 0.4057 0.1739 0.4986 0.8274 0.8306 0.6812 0.5354 0.4807 0.5987 1.0681 1.4186 0.6773 0.8505 0.9627 0.9798 1.2290 1.7794 1.3317 1.6493 1.9633 1.2864 1.4736 2.3580 1.3304 1.2863 1.2843 1.7139 0.7073 1.6011 0.4976 3.1017 3.1396 0.6506 0.6583 0.7477 0.7636 0.7751 0.7906 1.5629 1.8566 3.8003 2.6183 2.2796 2.2134 1.0419 1.7143 1.4180 1.3783 1.0911 0.9305 1.8116 4.0811 5.4585 3.9698 1.4830 1.4972 8.7944 8.7426 8.4501 8.2169 1.3676 3.0490 3.1310 1.2804 1.5260 2.3961 3.0988 10.4676 10.5716 9.8265 9.7893 5.4827 6.2528 6.2782 6.3519 6.3600 6.4396 6.4467 6.5124 6.5220 6.5769 6.5863 0.2230 1.5562 1.3853 4.2943 1.6672 0.3230 1.5624 1.1622 3.1839 4.8967 1.7970 0.8126 0.5806 2.7469 1.7410 1.9535 0.5990 7.3747 4.9133 3.5429 4.1902 3.0442 3.1265 1.1544 0.7234 2.7254 5.5286 35.4107 35.8239 4.9928 12.8922 7.3862 24.8279 89.6782 11.4420 10.1196 7.7204 0.3428 7.4435 44.9469 5.2461 65.3785 37.0304 12.0381 20.3801 110.2839 7.4868 21.3293 12.1235 17.3880 99.5290 60.3529 74.6348 181.5939 154.0390 8.7513 0.5374 5.4288 2.9874 0.6510 0.6770 5.9574 13.4288 79.2810 31.0394 82.8228 36.9202 70.0437 24.3759 17.2018 3.9635 34.9589 41.6920 99.5417 319.3109 281.0911 114.0350 29.2951 36.0682 139.2149 157.4950 17.9087 4.6562 32.1355 20.2190 30.5469 1.5301 39.0965 186.3669 161.7128 29.3284 31.5279 117.4822 26.2032 17.6848 12.1821 3.0494 4.8915 3.6292 7.0667 8.3155 2.5807 0.5108 8.3055 9.1290 17 17 15 8 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