Gaussian 09 GINC-KIMIK2023 CBGUSER 000295588 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.6053999999998 0 1 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31607.inp" -scrdir="/scratch/" chk=000295588.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 000295588 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 79 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 15 15 16 17 17 18 18 19 19 21 21 22 22 23 20 14 8 13 10 11 10 11 12 16 34 35 9 10 24 11 25 26 14 15 16 17 18 19 27 21 22 28 20 29 20 30 23 31 23 32 33 1.907 1.7143 1.8213 1.7351 1.2035 1.2007 1.4402 1.4455 1.4371 1.3884 1.0088 1.0175 1.5276 1.5212 1.1136 1.5183 1.1143 1.1094 1.4093 1.4061 1.4147 1.4041 1.3974 1.3959 1.0928 1.428 1.3876 1.0926 1.3963 1.0936 1.3984 1.0926 1.3827 1.0866 1.4104 1.0859 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 16 16 34 3 3 3 9 9 10 8 8 8 11 11 25 4 4 6 5 5 6 6 6 14 3 3 16 2 2 12 12 12 19 7 7 13 13 13 22 14 14 20 15 15 20 1 1 18 16 16 23 17 17 23 21 21 22 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 13 11 12 12 34 35 35 9 10 24 10 24 24 11 25 26 25 26 26 6 8 8 6 9 9 14 15 15 16 17 17 12 18 18 19 27 27 13 21 21 22 28 28 20 29 29 20 30 30 18 19 19 23 31 31 23 32 32 22 33 33 103.928 112.3314 124.0779 123.542 118.3889 119.6515 113.2935 109.944 105.4483 111.0484 106.5687 112.5686 110.933 106.6722 113.2381 112.2675 109.7746 110.439 104.4907 124.2501 128.5143 107.2194 123.8799 128.9505 107.1563 120.7121 119.7999 119.485 121.0074 118.3775 120.4587 120.288 118.8837 120.8234 119.9684 119.9001 120.1239 122.1524 119.2699 118.4776 120.4588 119.5977 119.9434 118.5865 120.1037 121.3085 119.5417 119.7315 120.7268 119.1033 119.3281 121.5681 120.0091 119.5799 120.4073 119.5304 120.6874 119.7816 121.0597 119.8203 119.1199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 13 13 13 8 8 11 11 12 12 10 10 12 12 10 10 11 11 34 34 35 35 3 3 3 10 10 10 24 24 24 3 3 9 9 24 24 8 8 25 25 26 26 6 6 15 15 6 6 14 14 3 3 17 17 3 3 16 16 2 2 12 12 12 12 27 27 7 7 13 13 13 13 28 28 14 14 29 29 15 15 30 30 16 16 31 31 17 17 32 32 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 8 8 8 13 13 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 9 10 24 16 17 4 8 4 8 5 9 5 9 14 15 14 15 13 21 13 21 11 25 26 11 25 26 11 25 26 4 6 4 6 4 6 5 6 5 6 5 6 2 18 2 18 19 27 19 27 7 21 7 21 22 28 22 28 20 29 20 29 20 30 20 30 23 31 23 31 23 32 23 32 1 19 1 19 1 18 1 18 22 33 22 33 21 33 21 33 144.342 -101.1382 19.0948 92.2346 -92.2918 176.2258 -2.4212 -6.2368 175.1162 -176.6729 2.1036 5.7743 -175.4493 -48.7569 131.8733 128.51 -50.8599 -164.7474 18.9456 -19.1703 164.5227 113.3062 -7.5539 -125.5933 -0.497 -121.3571 120.6034 -122.3215 116.8184 -1.221 66.3176 -115.1117 -176.8465 1.7242 -53.9913 124.5794 177.7895 -0.9042 -59.162 122.1442 55.5306 -123.1632 -2.1368 178.6823 177.235 -1.9459 -179.3704 1.6302 1.252 -177.7474 -0.0711 176.2639 -175.4509 0.8841 -176.149 3.7622 -0.6496 179.2616 -177.9868 1.6055 1.2054 -179.2022 0.1426 -179.8925 179.1397 -0.8954 175.6877 -3.6065 -0.7554 179.9504 0.2631 179.9785 -179.6478 0.0676 179.9508 0.2242 0.3636 -179.363 179.3756 -0.8983 -0.589 179.1371 0.3905 -179.7112 179.6788 -0.4229 -0.1374 179.9636 -179.8554 0.2456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 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= 14365 NPrTT= 71755 LenC2= 12174 LenP2D= 37593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 5.45D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00724 0.00931 0.01154 0.01351 0.01491 0.01736 0.01763 0.01829 0.01877 0.01977 0.02024 0.02042 0.02078 0.02084 0.02096 0.02113 0.02127 0.02127 0.02132 0.02138 0.02149 0.02167 0.02196 0.02473 0.03056 0.03364 0.04302 0.04870 0.05241 0.05827 0.06350 0.07842 0.08650 0.10010 0.14227 0.15851 0.15965 0.15996 0.16000 0.16000 0.16001 0.16008 0.16066 0.17269 0.18192 0.19853 0.21915 0.22000 0.22393 0.22625 0.23678 0.24174 0.24541 0.24577 0.24902 0.24934 0.24954 0.24978 0.25018 0.25451 0.26725 0.28417 0.28967 0.29673 0.30617 0.31213 0.32169 0.32437 0.32676 0.33220 0.34390 0.34497 0.34505 0.34524 0.34625 0.35222 0.35331 0.36881 0.38558 0.39159 0.40091 0.40207 0.41703 0.42839 0.43414 0.44087 0.44821 0.45511 0.45885 0.46058 0.46409 0.46634 0.47650 0.48911 0.51760 0.61771 0.94164 1.03662 RFO step: Lambda=-7.76389889D-07. 1 2 3 0.00266636 0.00000331 0.00000000 0.00000306 0.00000240 0.00000240 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.69758 3.42211 3.65455 3.47588 2.36940 2.35702 2.68426 2.71143 2.71123 2.61530 1.92171 1.93791 2.91235 2.88816 2.08128 2.89093 2.08505 2.08567 2.67453 2.67000 2.71401 2.67337 2.66111 2.66381 2.06713 2.70664 2.66574 2.07008 2.66434 2.06433 2.66578 2.06486 2.65497 2.07330 2.67946 2.06762 2.07154 1.77725 1.96803 2.15969 2.15546 2.08599 2.14221 2.05328 1.98884 1.90841 1.82020 1.84492 1.98631 1.91512 1.85081 1.96512 1.96978 1.89976 1.90928 1.86814 2.17550 2.22196 1.88573 2.17232 2.23673 1.87413 2.11629 2.09258 2.07420 2.11120 2.06167 2.10736 2.09863 2.06621 2.11811 2.11087 2.07701 2.09530 2.13557 2.09967 2.04791 2.11233 2.06847 2.10231 2.06595 2.09924 2.11793 2.07270 2.10245 2.10803 2.07335 2.08563 2.12419 2.11633 2.07160 2.09524 2.07239 2.10136 2.10943 2.10996 2.08070 2.09252 2.17700 -2.04624 0.00098 1.30014 -1.92350 3.09492 -0.04770 -0.04910 3.09147 -3.09971 0.04364 0.04430 -3.09553 -1.18069 1.97761 1.95822 -1.16666 3.12835 -0.02318 -0.07750 3.05415 2.09021 0.01447 -2.10296 -0.00584 -2.08157 2.08418 -2.10872 2.09873 -0.01870 1.02387 -2.11666 -3.11134 0.03132 -0.96260 2.18005 3.12219 -0.02125 -1.04269 2.09706 0.99306 -2.15038 -0.03607 3.12957 3.08898 -0.02856 3.14109 0.00178 0.01581 -3.12350 -0.10499 3.04626 3.12079 -0.01113 -3.04460 0.08476 0.01513 -3.13869 -3.09904 0.03034 0.01894 -3.13486 0.00588 -3.14083 -3.13802 -0.00155 -3.13207 0.01394 0.00007 -3.13711 -0.00755 3.13119 -3.13668 0.00206 3.13920 0.00366 0.00995 -3.12559 3.13179 -0.01589 -0.00466 3.13084 0.00734 -3.13646 -3.13874 0.00065 -0.00362 3.14019 3.14084 0.00147 -0.00001 -0.00004 -0.00027 -0.00011 -0.00004 -0.00011 -0.00006 -0.00006 0.00003 -0.00003 -0.00005 0.00020 0.00003 -0.00013 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00011 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 0.00008 -0.00001 -0.00010 0.00011 -0.00008 0.00011 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00007 -0.00002 0.00004 -0.00007 0.00003 -0.00006 0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00005 0.00004 0.00003 0.00003 0.00004 -0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00018 -0.00019 0.00017 0.00004 0.00008 0.00008 -0.00019 0.00004 0.00020 -0.00004 0.00001 0.00007 -0.00021 0.00001 -0.00007 0.00000 -0.00003 0.00020 -0.00005 0.00007 -0.00004 -0.00003 -0.00005 0.00001 0.00001 -0.00004 -0.00002 -0.00011 -0.00002 0.00002 -0.00003 -0.00003 -0.00004 -0.00008 -0.00002 -0.00002 0.00011 -0.00003 -0.00006 0.00009 0.00003 -0.00004 -0.00014 -0.00008 -0.00022 -0.00001 -0.00010 0.00022 0.00019 0.00006 0.00004 -0.00008 0.00000 -0.00005 0.00004 0.00010 -0.00021 0.00011 -0.00003 0.00004 0.00000 0.00010 -0.00001 -0.00008 0.00019 -0.00020 0.00003 0.00007 -0.00017 0.00012 -0.00004 -0.00002 0.00005 0.00017 -0.00003 -0.00013 0.00002 -0.00002 0.00000 -0.00013 0.00008 0.00005 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00007 0.00010 -0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00063 0.00030 0.00042 -0.00013 0.00020 -0.00038 0.00079 -0.00038 0.00079 -0.00043 -0.00017 -0.00042 -0.00016 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0.00007 -0.00011 0.00005 0.00020 -0.00013 -0.00007 -0.00004 0.00004 0.00000 -0.00009 0.00009 0.00000 0.00187 0.00163 0.00191 0.00022 0.00045 -0.00025 0.00079 -0.00024 0.00080 0.00094 0.00125 0.00094 0.00124 0.00287 0.00258 0.00288 0.00259 0.00315 0.00411 -0.00417 -0.00321 0.00305 0.00370 0.00397 0.00312 0.00377 0.00404 0.00345 0.00410 0.00438 -0.00107 -0.00215 -0.00138 -0.00246 -0.00180 -0.00288 -0.00241 -0.00272 -0.00311 -0.00343 -0.00319 -0.00351 -0.00045 -0.00015 -0.00016 0.00014 0.00031 0.00062 0.00002 0.00033 0.00047 -0.00046 0.00025 -0.00069 0.00018 0.00002 0.00044 0.00027 0.00012 0.00033 -0.00017 0.00004 -0.00015 0.00042 -0.00046 0.00011 -0.00022 0.00050 0.00070 0.00141 -0.00016 0.00052 0.00001 0.00068 0.00008 0.00004 -0.00013 -0.00017 0.00008 0.00012 -0.00050 -0.00046 -0.00045 0.00048 -0.00117 -0.00025 0.00016 -0.00077 -0.00051 -0.00145 3.69752 3.42203 3.65318 3.47559 2.36934 2.35695 2.68421 2.71121 2.71137 2.61534 1.92159 1.93837 2.91251 2.88777 2.08125 2.89077 2.08511 2.08561 2.67477 2.66999 2.71375 2.67341 2.66111 2.66376 2.06712 2.70677 2.66569 2.06999 2.66432 2.06422 2.66567 2.06483 2.65487 2.07322 2.67932 2.06759 2.07150 1.77794 1.96789 2.15945 2.15584 2.08545 2.14265 2.05297 1.98858 1.90856 1.82079 1.84477 1.98607 1.91504 1.85080 1.96468 1.97017 1.89942 1.90986 1.86796 2.17560 2.22160 1.88598 2.17220 2.23680 1.87418 2.11636 2.09264 2.07407 2.11156 2.06128 2.10740 2.09867 2.06598 2.11829 2.11080 2.07701 2.09537 2.13557 2.09986 2.04772 2.11240 2.06844 2.10228 2.06577 2.09931 2.11804 2.07286 2.10244 2.10787 2.07342 2.08552 2.12423 2.11653 2.07147 2.09517 2.07235 2.10140 2.10943 2.10987 2.08079 2.09252 2.17887 -2.04461 0.00289 1.30035 -1.92305 3.09467 -0.04691 -0.04934 3.09227 -3.09877 0.04489 0.04523 -3.09429 -1.17782 1.98020 1.96110 -1.16407 3.13150 -0.01907 -0.08167 3.05094 2.09326 0.01817 -2.09898 -0.00272 -2.07780 2.08823 -2.10526 2.10284 -0.01432 1.02280 -2.11881 -3.11272 0.02886 -0.96440 2.17718 3.11978 -0.02398 -1.04580 2.09363 0.98987 -2.15389 -0.03652 3.12942 3.08882 -0.02842 3.14140 0.00240 0.01583 -3.12317 -0.10452 3.04580 3.12104 -0.01182 -3.04442 0.08478 0.01557 -3.13842 -3.09892 0.03067 0.01877 -3.13483 0.00573 -3.14041 -3.13849 -0.00144 -3.13229 0.01444 0.00076 -3.13569 -0.00771 3.13170 -3.13667 0.00274 3.13928 0.00370 0.00983 -3.12576 3.13187 -0.01577 -0.00516 3.13039 0.00689 -3.13598 -3.13991 0.00040 -0.00346 3.13942 3.14032 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000041 0.009106 0.002666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608707e-06 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 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 15 15 16 17 17 18 18 19 19 21 21 22 22 23 20 14 8 13 10 11 10 11 12 16 34 35 9 10 24 11 25 26 14 15 16 17 18 19 27 21 22 28 20 29 20 30 23 31 23 32 33 1.9567 1.8109 1.9339 1.8394 1.2538 1.2473 1.4204 1.4348 1.4347 1.384 1.0169 1.0255 1.5412 1.5283 1.1014 1.5298 1.1034 1.1037 1.4153 1.4129 1.4362 1.4147 1.4082 1.4096 1.0939 1.4323 1.4106 1.0954 1.4099 1.0924 1.4107 1.0927 1.4049 1.0971 1.4179 1.0941 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 8 10 10 11 16 16 34 3 3 3 9 9 10 8 8 8 11 11 25 4 4 6 5 5 6 6 6 14 3 3 16 2 2 12 12 12 19 7 7 13 13 13 22 14 14 20 15 15 20 1 1 18 16 16 23 17 17 23 21 21 22 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 13 11 12 12 34 35 35 9 10 24 10 24 24 11 25 26 25 26 26 6 8 8 6 9 9 14 15 15 16 17 17 12 18 18 19 27 27 13 21 21 22 28 28 20 29 29 20 30 30 18 19 19 23 31 31 23 32 32 22 33 33 101.8291 112.7601 123.7412 123.4986 119.5185 122.7394 117.6444 113.9519 109.3441 104.29 105.706 113.807 109.7284 106.0434 112.5929 112.86 108.848 109.3939 107.0366 124.647 127.3089 108.0441 124.4649 128.1553 107.3798 121.2547 119.8957 118.8428 120.9626 118.1249 120.7427 120.2424 118.3852 121.3586 120.9442 119.0039 120.0518 122.3591 120.3022 117.3363 121.0277 118.5149 120.4537 118.3702 120.2777 121.3483 118.7569 120.4613 120.7811 118.7943 119.4978 121.7069 121.2569 118.694 120.0486 118.7391 120.3992 120.8615 120.8919 119.2156 119.8924 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D85 D86 D87 D88 D89 13 13 13 8 8 11 11 12 12 10 10 12 12 10 10 11 11 34 34 35 35 3 3 3 10 10 10 24 24 24 3 3 9 9 24 24 8 8 25 25 26 26 6 6 15 15 6 6 14 14 3 3 17 17 3 3 16 16 2 2 12 12 12 12 27 27 7 7 13 13 13 13 28 28 14 14 29 29 15 15 30 30 16 16 31 31 17 17 32 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 8 8 8 13 13 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 9 10 24 16 17 4 8 4 8 5 9 5 9 14 15 14 15 13 21 13 21 11 25 26 11 25 26 11 25 26 4 6 4 6 4 6 5 6 5 6 5 6 2 18 2 18 19 27 19 27 7 21 7 21 22 28 22 28 20 29 20 29 20 30 20 30 23 31 23 31 23 32 23 32 1 19 1 19 1 18 1 18 22 33 22 33 21 33 21 124.7328 -117.2406 0.0562 74.4923 -110.2086 177.326 -2.7327 -2.8131 177.1282 -177.6006 2.5005 2.5381 -177.3608 -67.6487 113.309 112.1975 -66.8448 179.2414 -1.3283 -4.4405 174.9898 119.7601 0.8293 -120.4907 -0.3343 -119.2651 119.4149 -120.8206 120.2486 -1.0713 58.6634 -121.2759 -178.2665 1.7942 -55.1528 124.9079 178.8883 -1.2176 -59.7415 120.1525 56.8981 -123.2078 -2.0666 179.3112 176.9856 -1.6366 179.971 0.1021 0.9057 -178.9632 -6.0157 174.5381 178.8083 -0.638 -174.4429 4.8565 0.867 -179.8336 -177.562 1.7385 1.085 -179.6144 0.337 -179.9565 -179.7954 -0.0889 -179.4545 0.7988 0.0037 -179.7429 -0.4327 179.4039 -179.7185 0.118 179.8631 0.2096 0.5704 -179.0831 179.4386 -0.9104 -0.267 179.3841 0.4203 -179.706 -179.8364 0.0373 -0.2074 179.9198 179.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 399.6053999999998 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529346 0.000000 9.236313 4.181083 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21359 0.79158 1.03317 1.27158 1.36448 0.24126 0.44879 0.53629 0.01115 0.01903 0.02117 0.74382 1.22403 0.97475 1.00899 1.09134 0.92579 1.79112 1.80079 1.79696 0.22752 0.22713 0.22747 0.78356 0.90242 0.85345 0.67510 0.89526 0.80970 0.74101 1.22740 0.97729 1.00749 1.06838 0.87152 1.79521 1.80781 1.79514 0.21105 0.20907 0.21189 0.66416 0.82491 0.65421 0.38427 0.78052 0.51033 1.13243 0.85919 0.97194 0.84154 1.30939 1.08483 1.02463 0.40342 0.19395 0.34082 1.13245 0.85920 0.97624 0.83080 1.18841 1.21575 1.00804 0.27572 0.32094 0.33873 1.15926 0.83087 0.82391 0.76159 0.96906 0.98312 1.11953 0.12542 0.12477 0.45570 1.15909 0.83125 0.81979 0.77655 0.99722 0.97983 1.16996 0.22367 0.19988 0.48782 1.17426 0.81397 0.70665 0.79095 0.89242 0.86622 0.89532 0.14164 0.07247 0.25855 1.17420 0.81415 0.72158 0.66279 0.85658 0.89796 0.94886 0.06787 0.12166 0.26149 1.17454 0.81390 0.79541 0.21975 0.86092 0.89576 0.73468 0.06699 0.05346 0.14227 1.17455 0.81401 0.79853 0.23302 0.92976 0.83316 0.72728 0.06839 0.11453 0.14513 1.17429 0.81405 0.75815 0.26710 0.84053 0.87853 0.87996 -0.10977 -0.11560 -0.03861 1.17419 0.81401 0.73104 0.60517 0.88277 0.90619 0.87814 0.09509 0.07953 0.21807 1.17434 0.81383 0.74884 0.66409 0.86182 0.90284 0.84236 0.06991 0.12873 0.13564 1.17437 0.81401 0.75814 0.53148 0.90405 0.89460 0.82610 0.01348 0.19423 0.20969 1.17444 0.81393 0.77084 0.32348 0.86711 0.90601 0.78645 -0.06468 -0.17041 0.12993 1.17441 0.81400 0.75826 0.50029 0.89840 0.94045 0.77451 -0.05192 0.21402 0.20283 1.17433 0.81401 0.75251 0.50733 0.88460 0.89817 0.85527 -0.08050 0.18020 0.17716 1.17435 0.81407 0.75422 0.51693 0.93637 0.86084 0.83639 0.10555 0.03052 0.14981 1.17446 0.81400 0.74813 0.66944 0.81530 0.87234 0.87288 -0.01967 0.10521 0.18794 1.17430 0.81411 0.74831 0.51329 0.89135 0.93232 0.82227 0.07201 0.17272 0.24252 1.17433 0.81419 0.75008 0.50006 0.91541 0.91275 0.81133 0.12977 0.02874 0.22894 1.17441 0.81412 0.75861 0.51267 0.91826 0.92324 0.77133 0.11221 -0.01033 0.22574 0.49947 0.14743 0.49795 0.21338 0.50321 0.22708 0.51055 0.21809 0.51645 0.23670 0.50777 0.21636 0.51177 0.23059 0.51876 0.25244 0.51963 0.24746 0.51837 0.25469 0.50300 0.20461 0.48691 0.17306 0.9917 -0.2103 -2.4265 2.6297 -154.4873 -149.7151 -158.4237 -2.6039 -2.6328 5.8457 -0.2786 4.4936 -4.2150 -2.6039 -2.6328 5.8457 219.9060 -16.8506 -82.1265 114.4428 -12.0084 -79.9788 38.7816 -30.7817 -35.7840 -24.2001 -12631.1423 -2274.7763 -680.5593 494.4658 153.1041 373.6504 -116.6135 256.3899 -129.7085 -2479.3394 -2342.1312 -488.1046 -11.3952 41.6119 143.2934 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 0 399.6053999999998 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.663549 0.000000 9.551065 4.509813 0.000000 6.940890 3.396454 3.318113 0.000000 6.943434 4.583740 5.058947 4.698416 0.000000 6.206256 3.090710 3.810390 2.369566 2.374859 0.000000 9.839716 5.724281 3.153016 3.020900 7.008125 5.020370 0.000000 8.500037 4.383170 1.933905 2.496185 3.673306 2.387136 3.506518 0.000000 8.502801 4.729527 2.921485 3.670585 2.500735 2.389641 5.040152 1.541152 0.000000 7.093321 3.352266 2.834418 1.253835 3.563979 1.420448 3.600880 1.528350 2.446678 0.000000 7.100642 4.010784 3.927086 3.573303 1.247281 1.434828 5.762507 2.453292 1.529814 2.377682 0.000000 4.771578 2.804312 5.037526 2.935137 2.937737 1.434723 5.909627 3.773378 3.775525 2.517941 2.527745 0.000000 10.920731 6.126341 1.839355 4.143526 6.484730 5.169584 2.470961 2.929435 4.091187 3.953980 5.312124 6.423403 0.000000 4.225458 1.810903 5.373913 3.340886 3.933160 2.483664 6.236448 4.560220 4.715931 3.243759 3.571626 1.415299 6.876820 0.000000 4.237084 4.110983 6.238585 3.905728 3.276640 2.464846 6.853652 4.727133 4.567523 3.551519 3.220138 1.412905 7.483834 2.434892 0.000000 10.909255 6.459136 2.857279 3.980294 7.234666 5.569584 1.383958 3.563949 4.965923 4.193086 6.003711 6.672376 1.436193 7.093268 7.649846 0.000000 12.180642 7.290942 2.799609 5.495375 7.192019 6.241046 3.754697 3.898267 4.716665 5.153811 6.118483 7.575233 1.414686 8.084871 8.606635 2.478143 0.000000 2.911017 2.772548 6.751184 4.485086 4.954751 3.777097 7.374863 5.935757 6.060199 4.561565 4.808218 2.461789 8.219730 1.408200 2.830146 8.338607 9.459148 0.000000 2.921780 4.630694 7.466846 4.930259 4.436079 3.762304 7.916601 6.067314 5.941346 4.789795 4.544815 2.455930 8.743199 2.820725 1.409627 8.828116 9.916613 2.463430 0.000000 1.956678 4.082222 7.664497 5.146272 5.141382 4.249610 8.124095 6.554914 6.555598 5.176310 5.180405 2.814931 9.045161 2.420268 2.427008 9.111669 10.275792 1.409910 1.410670 0.000000 12.210566 7.873468 4.164730 5.293011 8.514751 6.922284 2.442769 4.852066 6.173267 5.549183 7.299719 8.029827 2.450176 8.487985 8.933540 1.432293 2.817684 9.707717 10.110735 10.438764 0.000000 13.339222 8.554969 4.129081 6.499177 8.472669 7.464022 4.259862 5.102335 5.975239 6.298938 7.389034 8.781596 2.459382 9.317484 9.752139 2.876138 1.410648 10.668407 11.058296 11.451575 2.455586 0.000000 13.336970 8.794320 4.656602 6.397164 9.055503 7.745063 3.730600 5.483387 6.596399 6.449608 7.896478 8.966843 2.821797 9.479812 9.883940 2.472571 2.433895 10.763778 11.131126 11.509544 1.404948 1.417910 0.000000 9.128251 5.331289 2.450400 2.822043 4.410180 3.158722 3.151234 1.101367 2.226762 2.164550 3.239747 4.483995 2.684809 5.380196 5.247427 3.090331 3.594390 6.702638 6.597946 7.204926 4.208257 4.594757 4.835401 0.000000 9.058477 4.868520 2.850303 4.394853 2.842341 3.124160 5.525289 2.213395 1.103362 3.213459 2.156002 4.427763 4.176288 5.158262 5.337552 5.282631 4.594563 6.510601 6.651159 7.136004 6.474210 5.928917 6.741933 2.982202 0.000000 9.120950 5.776065 3.684025 4.386861 2.835962 3.150472 5.518577 2.216947 1.103689 3.217215 2.163281 4.475456 4.476893 5.579617 5.005337 5.320777 4.904807 6.867034 6.401068 7.194520 6.368905 6.029864 6.671814 2.414581 1.774572 0.000000 5.096132 4.969265 6.364990 4.197292 3.102421 2.673853 6.950459 4.643768 4.350422 3.697967 3.108583 2.166021 7.463071 3.423445 1.093879 7.644518 8.499973 3.923982 2.174395 3.422969 8.854029 9.591133 9.736850 5.001629 5.224120 4.550383 0.000000 12.324363 7.328472 2.883164 5.926989 6.906776 6.286433 4.630706 4.012601 4.496779 5.386058 5.945918 7.656589 2.163548 8.168677 8.707574 3.459037 1.095440 9.566930 10.037338 10.400173 3.912982 2.180904 3.434430 3.903769 4.143621 4.669989 8.594569 0.000000 3.023539 2.894011 7.235829 5.124868 5.839691 4.655948 7.843055 6.666118 6.860177 5.312610 5.680422 3.449127 8.731462 2.174296 3.922507 8.833043 9.980556 1.092396 3.456300 2.187166 10.200564 11.190634 11.273401 7.475000 7.207211 7.739489 5.016316 10.087609 0.000000 3.031249 5.723113 8.394958 5.807284 5.056370 4.640897 8.731877 6.879446 6.681814 5.662434 5.290652 3.445984 9.595602 3.913375 2.177769 9.643442 10.744821 3.452636 1.092675 2.182106 10.876574 11.848447 11.894000 7.315034 7.439315 7.005585 2.511366 10.874224 4.359676 0.000000 12.400341 8.353770 5.036310 5.612465 9.215644 7.466460 2.667549 5.577878 6.971886 6.064031 7.986904 8.461076 3.444791 8.888469 9.294796 2.182699 3.914822 10.023145 10.397309 10.707638 1.097143 3.447938 2.172854 4.887545 7.371379 7.162778 9.226721 5.010124 10.495480 11.125403 0.000000 14.306541 9.459114 4.975873 7.524632 9.138687 8.333033 5.353991 5.953487 6.651362 7.240125 8.123413 9.687588 3.450092 10.248226 10.647084 3.970270 2.179241 11.618258 11.978930 12.400489 3.448632 1.094136 2.190711 5.464029 6.499107 6.615376 10.445012 2.519521 12.145202 12.757567 4.353449 0.000000 14.312286 9.851194 5.752198 7.375531 10.092082 8.785783 4.604071 6.535643 7.631577 7.480420 8.940342 9.993688 3.917968 10.518987 10.869674 3.457878 3.430292 11.783172 12.107162 12.504882 2.163104 2.182068 1.096212 5.828025 7.789391 7.639583 10.690150 4.347074 12.290282 12.841366 2.489393 2.525511 0.000000 10.082031 6.340098 4.166049 3.532471 7.799844 5.713334 1.016923 4.400378 5.933909 4.316001 6.565365 6.462921 3.382875 6.753999 7.306509 2.082383 4.558840 7.778308 8.276554 8.465765 2.631401 4.832352 4.030033 3.959788 6.488133 6.362161 7.406029 5.509667 8.217620 9.041221 2.417097 5.910473 4.725766 0.000000 8.871630 4.732484 2.754917 2.050426 6.200466 4.108026 1.025498 2.905759 4.435478 2.706941 4.966708 4.932239 2.731007 5.213133 5.932444 2.121814 4.133260 6.361182 6.975905 7.138632 3.388317 4.900354 4.585588 2.808941 4.957047 5.046241 6.113020 4.838344 6.838249 7.831587 3.690626 5.981354 5.526625 1.747429 0.000000 0.4984115 0.0665953 0.0638749 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= 259 259 259 259 259 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 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= 14365 NPrTT= 71755 LenC2= 11933 LenP2D= 36660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 6.01D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 258 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1746.59519658832 -1746.37556165217 0.219634936157 -1746.90496199472 -0.529400342557 -1746.94335757164 -0.038395576921 -1747.04558745608 -0.102229884435 -1747.05353609161 -0.007948635528 -1747.05464193538 -0.001105843771 -1747.05474511352 -0.000103178146 -1747.05476530637 -0.000020192846 -1747.05476631641 -0.000001010039 -1747.05476654142 -0.000000225008 -1747.05476656384 -0.000000022426 -1747.05476656525 -0.000000001411 -1747.05476656574 -0.000000000489 -1747.05476656584 -0.000000000092 -1747.05476657 15 1.732892543996e+03 -8.358058307639e+03 2.751981981178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504679. IVT= 242195 IEndB= 242195 NGot= 939524096 MDV= 260081106 LenX= 260081106 LenY= 260007224 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.90150160e-01 -8.27506355e-02 -9.54642623e-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 35 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016584320 0.009158277 0.001579830 0.029383229 0.017294770 0.034943490 -0.009851402 -0.015409460 0.046864073 0.007784519 0.066841164 -0.020353406 -0.053455211 -0.049301260 0.012221601 0.003446154 0.002044918 0.004147364 -0.001449951 -0.002876446 -0.001286497 -0.009298726 -0.006221931 -0.020974885 0.004159938 -0.014868152 -0.001018697 -0.022676883 -0.070345039 -0.002074854 0.044740975 0.048304380 -0.013404385 0.011219713 -0.008085406 -0.004404616 0.023549477 0.010733483 -0.010955858 -0.020372029 -0.010811079 -0.018116664 0.002739257 -0.005500137 -0.002625242 -0.000721560 0.017446591 0.003045319 -0.000491426 -0.007477488 -0.000263424 -0.001677436 0.007397284 0.004131168 -0.009024395 -0.006570381 -0.006786571 0.002586081 -0.001267765 -0.000229080 -0.009767484 0.002156060 0.002887763 0.013726734 0.000332249 -0.005299917 0.013153417 -0.002854776 -0.005673084 -0.001938741 0.003290626 0.008341787 -0.003139966 0.004905922 -0.003211087 -0.003502835 0.002632609 0.000761177 0.000762261 0.000713297 -0.000209167 -0.001521768 -0.001772378 0.001410775 0.000087476 -0.000537463 -0.000200742 -0.000739894 0.000474505 0.000014098 -0.000584833 0.006574129 -0.000258775 0.004613967 -0.003769175 -0.001040587 0.002384072 0.001883733 -0.001081433 0.003408875 0.009760945 -0.002005441 -0.000947283 -0.004276606 0.001125965 0.070345039 0.016884688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1747.08761501366 -1747.08787550983 -0.000260496163 -1747.08786765445 0.000007855377 -1747.08787780859 -0.000010154136 -1747.08787787074 -0.000000062154 -1747.08787801413 -0.000000143390 -1747.08787802284 -0.000000008712 -1747.08787802300 -0.000000000155 -1747.08787802318 -0.000000000180 -1747.08787802320 -0.000000000020 -1747.08787802 10 1.731553522351e+03 -8.220813062038e+03 2.684132789714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504679. IVT= 242195 IEndB= 242195 NGot= 939524096 MDV= 260081106 LenX= 260081106 LenY= 260007224 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 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 -100.726167 -88.099429 -18.784849 -18.782136 -14.087624 -14.003192 -10.044725 -10.043986 -9.999229 -9.990602 -9.989953 -9.969196 -9.960391 -9.950366 -9.949534 -9.945665 -9.943466 -9.933307 -9.911444 -9.909534 -9.904706 -9.898622 -9.205036 -7.699928 -7.031123 -7.016925 -7.016492 -5.723637 -5.718645 -5.708490 -1.006579 -0.987581 -0.910734 -0.843952 -0.841747 -0.800455 -0.785009 -0.766758 -0.757271 -0.716807 -0.706242 -0.688636 -0.667531 -0.658349 -0.626318 -0.602632 -0.586252 -0.575537 -0.555806 -0.540814 -0.533926 -0.484872 -0.476064 -0.469607 -0.466948 -0.458668 -0.448267 -0.432446 -0.426414 -0.421292 -0.416508 -0.412849 -0.394859 -0.392247 -0.391246 -0.386176 -0.381995 -0.379774 -0.376342 -0.360332 -0.356105 -0.349335 -0.343093 -0.324444 -0.321577 -0.312533 -0.295819 -0.291909 -0.286829 -0.275648 -0.273060 -0.270826 -0.262618 -0.251260 -0.242499 -0.237079 -0.230670 -0.210243 -0.175771 -0.097833 -0.082412 -0.074749 -0.069895 -0.057586 -0.042978 -0.027123 -0.023457 0.002943 0.022858 0.036580 0.040087 0.050569 0.062105 0.069729 0.074939 0.089508 0.100546 0.102692 0.106640 0.113889 0.120613 0.129292 0.131163 0.133107 0.136067 0.141792 0.153998 0.159287 0.170958 0.180568 0.189671 0.194122 0.199081 0.207365 0.207830 0.212701 0.227566 0.232351 0.243128 0.252917 0.257213 0.262614 0.271385 0.275995 0.283634 0.284563 0.301003 0.303799 0.305421 0.314444 0.321358 0.326214 0.333419 0.336272 0.339205 0.341040 0.348298 0.354504 0.360900 0.363973 0.368426 0.369674 0.371563 0.379977 0.382767 0.385054 0.387734 0.394547 0.400429 0.401099 0.409959 0.416550 0.417000 0.420890 0.428776 0.433553 0.444152 0.447923 0.450610 0.461216 0.470140 0.483892 0.491016 0.495446 0.496459 0.507454 0.513589 0.518783 0.523165 0.529010 0.531091 0.578941 0.585495 0.594693 0.604541 0.609228 0.616405 0.626103 0.642897 0.649277 0.680611 0.684754 0.695480 0.699139 0.709826 0.713488 0.721098 0.740534 0.748131 0.778240 0.780808 0.790413 0.800630 0.827689 0.847433 0.866301 0.886672 0.894965 0.905443 0.912006 0.921365 0.923609 0.934133 0.947398 0.957454 0.968001 0.980905 0.991982 1.012622 1.039321 1.045874 1.061417 1.085440 1.105564 1.126316 1.144487 1.161770 1.168355 1.184325 1.194507 1.261984 1.292456 1.308465 1.384661 1.415918 1.427949 1.462513 1.483898 1.651346 1.708599 5.136971 5.188509 5.254052 5.871060 5.891770 5.915607 7.438571 7.492799 8.853548 22.247818 22.289736 22.371083 22.436032 22.481319 22.536703 22.544630 22.555527 22.576583 22.606371 22.642050 22.650284 22.656604 22.668627 22.740993 22.771398 31.497923 31.520547 41.514096 41.533189 191.733694 217.750463 137.016827 121.096135 29.116667 29.116757 22.043444 22.046016 15.956466 15.957261 15.955276 15.957397 15.955741 15.956584 15.957198 15.953832 15.954419 15.954833 15.954809 15.955655 15.955367 15.956281 15.955120 15.956168 21.398373 18.393533 20.478903 20.497963 20.497975 17.453500 17.460897 17.473912 2.372527 2.659277 2.235431 1.822594 1.743382 1.878427 1.697397 1.572265 1.254507 1.705821 1.902105 1.729324 1.716770 1.766255 1.998529 1.549303 1.700624 1.633817 1.450989 1.547186 1.593204 1.169998 1.323706 1.462554 1.378192 1.333575 1.683412 1.558824 1.507861 1.580425 1.532622 1.637845 1.513381 1.527876 1.515571 1.469767 1.501152 1.706294 1.555581 1.379044 1.536991 1.430485 1.365078 1.479779 1.467752 1.547891 1.401043 2.084890 2.003593 1.323278 1.589939 0.988398 2.309616 1.580817 1.801970 1.658457 1.621109 1.835361 1.499593 2.204531 1.662519 1.533088 1.684567 1.892926 1.623613 2.347546 1.696103 1.770300 2.392867 0.347724 0.696475 0.387022 1.330019 1.437174 1.775334 1.395509 1.508557 1.574916 1.694068 1.348553 1.401432 1.569318 1.503790 1.603098 1.442203 1.298156 1.404601 1.440238 1.345551 1.508205 1.601975 1.492118 1.513867 1.640272 1.491057 1.668462 1.335462 1.397461 1.326892 1.749560 1.391142 1.417223 1.494285 1.671572 1.423671 1.280209 1.795101 1.519192 1.941535 1.706936 1.495349 1.517829 1.685142 1.662062 1.625918 1.852433 1.962112 1.821369 1.726322 1.845227 2.202769 1.855067 1.957758 1.806555 1.845731 1.742170 1.741590 1.579496 1.845471 1.660685 1.746542 2.037447 1.737992 1.742598 1.904609 2.031261 1.827487 2.083601 1.741098 2.546432 1.930394 1.961411 2.139846 2.538935 2.346524 2.071722 2.124759 2.315501 1.961988 2.417456 2.706255 3.218752 2.502074 1.944440 2.260521 2.505169 2.665021 2.714483 2.356308 2.153963 2.589138 2.228149 2.638764 2.387353 2.258837 2.477157 2.927072 2.439196 2.564649 2.624335 2.609228 2.684813 2.667801 2.800041 2.710473 2.863309 2.966313 2.861363 2.810909 2.966795 2.993476 2.980285 2.971189 2.980984 3.042243 2.982714 3.007426 3.056777 2.988786 3.067116 3.062501 2.768216 3.109582 2.871339 2.814291 3.022432 2.987224 2.609627 2.799446 2.717394 2.768057 3.104362 2.919712 3.004760 3.064897 3.119832 4.231112 3.418279 5.133487 5.202292 13.885214 13.839576 13.865941 16.513429 16.577310 16.500629 8.664680 24.734124 34.634206 57.402134 57.409877 57.406499 57.408135 57.402184 57.406218 57.405736 57.403906 57.404852 57.394410 57.382670 57.394159 57.393246 57.394496 57.383523 57.380756 80.073283 80.070204 105.844038 105.843000 495.298298 561.990366 1.731553522351D+03 PT6246.800S 2018-04-18T08:48:10.000+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 Br Cl S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.047914 0.040796 0.258338 -0.162147 -0.146274 -0.353239 -0.645065 -0.612435 -0.527140 0.242334 0.161633 0.651358 -0.384200 -0.342394 -0.320152 0.462898 -0.225250 -0.163079 -0.179043 -0.240041 -0.383209 -0.265602 -0.200263 0.353107 0.288671 0.269705 0.271357 0.246855 0.275863 0.257641 0.228794 0.232908 0.226936 0.292394 0.340029 0.00000 -14.00319 -10.04472 -10.04399 -9.99923 -9.99060 -9.98995 -9.96920 -9.96039 -9.95037 -9.94953 -9.94566 -9.94347 -9.93331 -9.91144 -9.90953 -9.90471 -9.89862 -9.20504 -7.69993 -7.03112 -7.01693 -7.01649 -5.72364 -5.71865 -5.70849 -1.00658 -0.98758 -0.91073 -0.84395 -0.84175 -0.80045 -0.78501 -0.76676 -0.75727 -0.71681 -0.70624 -0.68864 -0.66753 -0.65835 -0.62632 -0.60263 -0.58625 -0.57554 -0.55581 -0.54081 -0.53393 -0.48487 -0.47606 -0.46961 -0.46695 -0.45867 -0.44827 -0.43245 -0.42641 -0.42129 -0.41651 -0.41285 -0.39486 -0.39225 -0.39125 -0.38618 -0.38200 -0.37977 -0.37634 -0.36033 -0.35610 -0.34933 -0.34309 -0.32444 -0.32158 -0.31253 -0.29582 -0.29191 -0.28683 -0.27565 -0.27306 -0.27083 -0.26262 -0.25126 -0.24250 -0.23708 -0.23067 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21522 0.78654 0.98738 1.29647 1.37229 0.22093 0.49091 0.53470 0.00938 0.01741 0.02410 0.74385 1.22399 0.97504 1.00952 1.09350 0.92921 1.79479 1.80252 1.78986 0.22767 0.22740 0.22827 0.82472 0.91953 0.75976 0.78954 0.95404 0.70829 0.74107 1.22730 0.97862 1.00712 1.07622 0.89330 1.79095 1.81005 1.79327 0.21206 0.20908 0.21258 0.60370 0.84842 0.62284 0.36656 0.88109 0.51761 1.13251 0.85915 0.97473 0.86314 1.31138 1.04633 1.02142 0.43198 0.20471 0.36334 1.13254 0.85912 0.98053 0.85208 1.19482 1.17537 1.00124 0.31478 0.31211 0.35332 1.15923 0.83088 0.82387 0.75593 0.96941 0.98309 1.12996 0.12227 0.09920 0.46650 1.15904 0.83133 0.81234 0.77541 0.99729 1.00148 1.15467 0.24142 0.25584 0.47064 1.17436 0.81402 0.70673 0.80548 0.87196 0.86052 0.87387 0.12630 0.10823 0.24184 1.17422 0.81415 0.72472 0.65714 0.84996 0.89293 0.95614 0.06561 0.10107 0.26351 1.17460 0.81397 0.79722 0.23173 0.86655 0.87621 0.72007 0.04499 0.05033 0.15482 1.17462 0.81404 0.79863 0.25324 0.91931 0.82319 0.71472 0.07820 0.10629 0.15975 1.17430 0.81407 0.75754 0.29399 0.82089 0.85936 0.91299 -0.09420 0.07552 -0.26397 1.17435 0.81406 0.72918 0.63845 0.84454 0.89242 0.85459 0.10877 0.12387 0.18665 1.17448 0.81381 0.74516 0.72140 0.86399 0.85909 0.81487 0.09253 0.19691 0.00994 1.17440 0.81401 0.75919 0.53526 0.89847 0.80931 0.90207 0.04117 0.20810 0.16686 1.17445 0.81400 0.76914 0.32144 0.87315 0.86378 0.81515 -0.10276 -0.10335 0.06331 1.17444 0.81405 0.75797 0.52255 0.89883 0.90459 0.79423 -0.05935 0.20167 0.22363 1.17436 0.81403 0.75414 0.52180 0.87575 0.82944 0.92063 -0.05141 0.19036 0.14187 1.17438 0.81410 0.75557 0.52451 0.91446 0.80560 0.89913 0.06087 0.13889 0.09541 1.17454 0.81401 0.74972 0.67644 0.77935 0.82194 0.92007 0.00995 0.19442 0.08331 1.17433 0.81415 0.74612 0.52923 0.88954 0.90797 0.83313 0.07234 0.18810 0.24064 1.17436 0.81423 0.74953 0.51244 0.91028 0.89257 0.81784 0.11566 0.08584 0.19549 1.17444 0.81415 0.75835 0.52080 0.92079 0.88794 0.78792 0.11258 0.01899 0.20214 0.50331 0.15095 0.50151 0.20623 0.50472 0.22427 0.51060 0.23111 0.51442 0.23925 0.50684 0.21281 0.51064 0.22948 0.51455 0.26750 0.51528 0.25469 0.51601 0.25999 0.49639 0.20270 0.47343 0.14620 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 Br Cl S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.044676 -0.001494 0.208171 -0.208710 -0.175916 -0.340352 -0.699475 -0.583308 -0.499448 0.269518 0.158012 0.649522 -0.366870 -0.292168 -0.308837 0.511676 -0.232596 -0.170944 -0.182921 -0.223755 -0.395549 -0.268245 -0.198107 0.345737 0.292255 0.271007 0.258290 0.246330 0.280351 0.259879 0.217956 0.230031 0.224006 0.300907 0.380371 0.00000 3.84190128e-01 1.25446871e-01 -1.20100356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9765 0.3189 -3.0526 3.2209 -152.2530 -157.6200 -153.4265 -4.2948 -1.9912 -0.1763 2.1802 -3.1868 1.0066 -4.2948 -1.9912 -0.1763 268.2232 14.9821 -133.6410 139.8682 11.5105 -87.6756 43.4295 -11.7766 -52.5833 -33.6402 -14303.6455 -1799.4899 -1104.0960 230.2761 378.6287 272.3286 -99.8383 484.0877 -36.9383 -2747.6971 -2618.5715 -455.0884 -55.2993 94.8495 111.4195 0 -1747.087878 6.44E-9 6.778E-5 1.6209223,-2.3693294,0.7484071,-3.1930593,-1.4804398,-0.1310672 C01 [X(C16H12Br1Cl1N2O2S1)] 0.3841901 0.1254469 -1.2010036 @ 0.000010401 -0.000006236 -0.000011579 0.000001595 0.000009969 -0.000050075 -0.000055021 -0.000067406 -0.000268935 0.000035809 -0.000044077 0.000034405 0.000059967 0.000089488 -0.000040364 0.000026646 -0.000114818 -0.000025813 0.000188453 0.000000152 0.000116717 0.000145848 0.000219324 0.000223522 -0.000071663 -0.000021170 -0.000143949 -0.000016195 -0.000082216 0.000068297 -0.000001220 -0.000011482 0.000060153 0.000012724 0.000002756 -0.000035906 -0.000058464 0.000146603 0.000021943 -0.000035847 0.000031450 0.000000605 -0.000009770 0.000007386 -0.000014694 -0.000074869 -0.000017423 -0.000066719 -0.000016767 -0.000049181 0.000024719 0.000000137 0.000029798 0.000107963 0.000016351 0.000054687 0.000042672 -0.000004649 -0.000034409 -0.000054533 0.000076945 -0.000065623 -0.000024423 0.000025672 0.000061762 0.000044597 -0.000019684 -0.000025479 -0.000045030 -0.000052327 -0.000019095 -0.000024620 -0.000010828 0.000026874 0.000034498 0.000041363 -0.000036843 0.000055566 -0.000002636 -0.000010473 0.000009050 0.000003882 0.000025570 -0.000016286 0.000013311 -0.000012237 -0.000032093 -0.000009120 -0.000004156 0.000019586 0.000006840 -0.000007360 0.000035556 -0.000013134 -0.000006659 -0.000030419 -0.000000705 0.000000964 0.000024216 0.000008190 -0.000064487 -0.000020811 -0.000221234 -0.000005954 -0.000017814 399.6053999999998 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000295588 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12BrClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.6053999999998 0 1 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32431.inp" -scrdir="/scratch/" chk=000295588-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 000295588 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 79 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000333 0.000085 0.105492 0.029108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.845493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2058.0388984339 271 619 271 89 89 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 0 399.6053999999998 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.663548 0.000000 9.551065 4.509813 0.000000 6.940890 3.396454 3.318113 0.000000 6.943433 4.583740 5.058948 4.698416 0.000000 6.206256 3.090710 3.810391 2.369566 2.374859 0.000000 9.839716 5.724282 3.153017 3.020901 7.008126 5.020371 0.000000 8.500036 4.383170 1.933906 2.496184 3.673306 2.387135 3.506519 0.000000 8.502801 4.729527 2.921485 3.670585 2.500736 2.389640 5.040152 1.541151 0.000000 7.093321 3.352265 2.834418 1.253835 3.563979 1.420447 3.600881 1.528350 2.446678 0.000000 7.100642 4.010784 3.927087 3.573302 1.247281 1.434828 5.762507 2.453291 1.529814 2.377682 0.000000 4.771577 2.804312 5.037527 2.935137 2.937737 1.434724 5.909628 3.773378 3.775526 2.517941 2.527745 0.000000 10.920730 6.126342 1.839355 4.143526 6.484730 5.169584 2.470961 2.929436 4.091187 3.953981 5.312124 6.423403 0.000000 4.225458 1.810903 5.373913 3.340885 3.933160 2.483664 6.236448 4.560219 4.715932 3.243758 3.571626 1.415299 6.876820 0.000000 4.237083 4.110982 6.238585 3.905728 3.276640 2.464847 6.853653 4.727132 4.567523 3.551518 3.220137 1.412905 7.483835 2.434892 0.000000 10.909255 6.459137 2.857280 3.980294 7.234667 5.569584 1.383958 3.563949 4.965922 4.193087 6.003711 6.672376 1.436193 7.093269 7.649846 0.000000 12.180641 7.290942 2.799609 5.495375 7.192019 6.241045 3.754697 3.898267 4.716665 5.153811 6.118483 7.575233 1.414686 8.084870 8.606635 2.478143 0.000000 2.911017 2.772548 6.751184 4.485086 4.954750 3.777096 7.374863 5.935757 6.060199 4.561564 4.808218 2.461788 8.219730 1.408199 2.830145 8.338607 9.459147 0.000000 2.921779 4.630694 7.466847 4.930258 4.436079 3.762304 7.916601 6.067314 5.941347 4.789794 4.544815 2.455930 8.743200 2.820725 1.409626 8.828117 9.916613 2.463429 0.000000 1.956678 4.082221 7.664496 5.146271 5.141381 4.249609 8.124096 6.554913 6.555598 5.176309 5.180404 2.814930 9.045160 2.420268 2.427007 9.111669 10.275791 1.409909 1.410670 0.000000 12.210565 7.873468 4.164729 5.293010 8.514751 6.922283 2.442768 4.852066 6.173266 5.549183 7.299719 8.029827 2.450175 8.487984 8.933540 1.432292 2.817684 9.707716 10.110734 10.438763 0.000000 13.339222 8.554969 4.129080 6.499177 8.472669 7.464021 4.259862 5.102335 5.975238 6.298938 7.389033 8.781596 2.459381 9.317484 9.752139 2.876138 1.410647 10.668406 11.058295 11.451574 2.455587 0.000000 13.336970 8.794320 4.656602 6.397164 9.055503 7.745063 3.730600 5.483388 6.596399 6.449608 7.896478 8.966843 2.821796 9.479812 9.883940 2.472571 2.433895 10.763777 11.131126 11.509544 1.404949 1.417910 0.000000 9.128250 5.331289 2.450400 2.822043 4.410180 3.158722 3.151234 1.101366 2.226761 2.164550 3.239747 4.483995 2.684810 5.380195 5.247427 3.090332 3.594390 6.702636 6.597945 7.204925 4.208257 4.594757 4.835402 0.000000 9.058476 4.868520 2.850303 4.394853 2.842341 3.124159 5.525290 2.213395 1.103362 3.213458 2.156002 4.427763 4.176289 5.158262 5.337551 5.282631 4.594564 6.510601 6.651158 7.136004 6.474210 5.928917 6.741933 2.982202 0.000000 9.120950 5.776066 3.684025 4.386862 2.835962 3.150472 5.518577 2.216947 1.103689 3.217216 2.163282 4.475456 4.476893 5.579617 5.005338 5.320777 4.904807 6.867033 6.401068 7.194520 6.368904 6.029863 6.671814 2.414581 1.774572 0.000000 5.096132 4.969266 6.364991 4.197292 3.102421 2.673854 6.950460 4.643767 4.350422 3.697967 3.108583 2.166022 7.463071 3.423446 1.093880 7.644519 8.499973 3.923982 2.174395 3.422969 8.854029 9.591132 9.736850 5.001629 5.224120 4.550383 0.000000 12.324363 7.328473 2.883164 5.926989 6.906777 6.286433 4.630706 4.012601 4.496779 5.386058 5.945918 7.656589 2.163549 8.168677 8.707574 3.459038 1.095441 9.566930 10.037338 10.400172 3.912982 2.180903 3.434430 3.903770 4.143622 4.669989 8.594569 0.000000 3.023538 2.894011 7.235829 5.124868 5.839691 4.655949 7.843056 6.666118 6.860177 5.312610 5.680422 3.449126 8.731462 2.174296 3.922506 8.833044 9.980556 1.092397 3.456301 2.187166 10.200564 11.190634 11.273402 7.474999 7.207210 7.739490 5.016316 10.087609 0.000000 3.031248 5.723113 8.394958 5.807284 5.056370 4.640897 8.731877 6.879446 6.681814 5.662433 5.290652 3.445984 9.595602 3.913375 2.177769 9.643442 10.744821 3.452635 1.092675 2.182106 10.876574 11.848447 11.894000 7.315033 7.439315 7.005585 2.511367 10.874224 4.359675 0.000000 12.400340 8.353771 5.036310 5.612465 9.215644 7.466459 2.667549 5.577878 6.971886 6.064031 7.986904 8.461076 3.444790 8.888469 9.294796 2.182698 3.914822 10.023145 10.397309 10.707638 1.097143 3.447938 2.172854 4.887545 7.371379 7.162778 9.226721 5.010124 10.495481 11.125403 0.000000 14.306541 9.459114 4.975873 7.524632 9.138687 8.333033 5.353991 5.953488 6.651362 7.240126 8.123414 9.687589 3.450092 10.248226 10.647084 3.970271 2.179241 11.618258 11.978930 12.400489 3.448632 1.094137 2.190711 5.464030 6.499108 6.615376 10.445013 2.519521 12.145202 12.757567 4.353448 0.000000 14.312286 9.851194 5.752198 7.375532 10.092083 8.785783 4.604071 6.535644 7.631576 7.480421 8.940342 9.993689 3.917968 10.518987 10.869674 3.457878 3.430293 11.783172 12.107162 12.504882 2.163104 2.182069 1.096212 5.828025 7.789391 7.639583 10.690150 4.347075 12.290283 12.841367 2.489393 2.525511 0.000000 10.082031 6.340098 4.166049 3.532471 7.799844 5.713335 1.016922 4.400378 5.933909 4.316002 6.565365 6.462921 3.382875 6.753999 7.306509 2.082383 4.558839 7.778307 8.276554 8.465765 2.631400 4.832352 4.030033 3.959788 6.488133 6.362161 7.406029 5.509667 8.217621 9.041221 2.417097 5.910473 4.725767 0.000000 8.871630 4.732485 2.754917 2.050426 6.200467 4.108026 1.025498 2.905760 4.435478 2.706942 4.966709 4.932239 2.731007 5.213133 5.932444 2.121814 4.133260 6.361181 6.975905 7.138632 3.388316 4.900354 4.585589 2.808941 4.957047 5.046242 6.113021 4.838345 6.838250 7.831587 3.690625 5.981354 5.526626 1.747428 0.000000 C16H12BrClN2O2S 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 0 399.6053999999998 AuxInfo=1/0/N:23,22,21,17,19,15,18,9,20,14,16,12,13,8,11,10,1,2,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1/rA:35BrClSO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s6s8;s5s6s9;s6;s3;s2s12;s12;s7s13;s13;s14;s15;s1s18s19;s16;s17;s21s22;s8;s9;s9;s15;s17;s18;s19;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4984115 0.0665953 0.0638749 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= 14365 NPrTT= 71755 LenC2= 11933 LenP2D= 36660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 6.01D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 258 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1746.63444519964 -1745.87668298963 0.757762210012 -1746.85381043212 -0.977127442496 -1747.03888383262 -0.185073400496 -1747.07484536958 -0.035961536960 -1747.08642792498 -0.011582555398 -1747.08768541850 -0.001257493519 -1747.08780683099 -0.000121412491 -1747.08784625052 -0.000039419530 -1747.08784962588 -0.000003375363 -1747.08784998841 -0.000000362531 -1747.08785009651 -0.000000108099 -1747.08785011281 -0.000000016293 -1747.08785011664 -0.000000003833 -1747.08785011709 -0.000000000449 -1747.08785011719 -0.000000000106 -1747.08785011713 0.000000000064 -1747.08785012 17 1.731553510322e+03 -8.220812419723e+03 2.684132160850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=689505119. IVT= 242635 IEndB= 242635 NGot= 939524096 MDV= 260080666 LenX= 260080666 LenY= 260006784 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523471 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=689273327. 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= 36856 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. 107 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 7.02D+02 9.41D+00. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.81D+02 2.44D+00. 105 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 9.29D-01 1.43D-01. 105 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.13D-03 3.30D-03. 94 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.61D-07 5.18D-05. 24 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.12D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.76D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.519 -3.600 194.809 -9.392 2.337 159.563 614.871 -20.352 410.329 -26.433 7.964 319.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3676.800S 2018-04-18T09:03:39.000+02:00 -100.72617 -88.09945 -18.78485 -18.78214 -14.08762 -14.00320 -10.04472 -10.04398 -9.99922 -9.99060 -9.98995 -9.96919 -9.96040 -9.95036 -9.94953 -9.94566 -9.94346 -9.93332 -9.91145 -9.90954 -9.90472 -9.89862 -9.20504 -7.69995 -7.03112 -7.01692 -7.01649 -5.72366 -5.71867 -5.70851 -1.00658 -0.98758 -0.91073 -0.84396 -0.84174 -0.80046 -0.78501 -0.76676 -0.75727 -0.71681 -0.70624 -0.68864 -0.66754 -0.65836 -0.62632 -0.60263 -0.58625 -0.57554 -0.55581 -0.54081 -0.53393 -0.48487 -0.47607 -0.46961 -0.46695 -0.45867 -0.44827 -0.43244 -0.42642 -0.42129 -0.41651 -0.41285 -0.39486 -0.39225 -0.39125 -0.38618 -0.38200 -0.37977 -0.37635 -0.36033 -0.35610 -0.34934 -0.34310 -0.32444 -0.32158 -0.31254 -0.29582 -0.29191 -0.28684 -0.27565 -0.27306 -0.27082 -0.26262 -0.25126 -0.24250 -0.23708 -0.23068 -0.21026 -0.17578 -0.09783 -0.08241 -0.07475 -0.06989 -0.05758 -0.04298 -0.02712 -0.02346 0.00295 0.02285 0.03657 0.04006 0.05053 0.06209 0.06972 0.07493 0.08951 0.10055 0.10269 0.10664 0.11387 0.12061 0.12929 0.13117 0.13309 0.13606 0.14179 0.15399 0.15929 0.17097 0.18058 0.18968 0.19410 0.19909 0.20736 0.20783 0.21270 0.22757 0.23230 0.24317 0.25293 0.25721 0.26261 0.27137 0.27602 0.28363 0.28454 0.30104 0.30379 0.30542 0.31445 0.32137 0.32623 0.33340 0.33627 0.33922 0.34104 0.34830 0.35450 0.36090 0.36397 0.36844 0.36968 0.37155 0.37996 0.38275 0.38506 0.38775 0.39457 0.40044 0.40111 0.40996 0.41656 0.41699 0.42091 0.42879 0.43356 0.44417 0.44793 0.45061 0.46121 0.47016 0.48390 0.49102 0.49545 0.49645 0.50746 0.51359 0.51878 0.52316 0.52900 0.53108 0.57895 0.58550 0.59470 0.60455 0.60923 0.61641 0.62610 0.64290 0.64925 0.68060 0.68476 0.69548 0.69915 0.70983 0.71348 0.72108 0.74053 0.74812 0.77819 0.78080 0.79041 0.80066 0.82768 0.84745 0.86629 0.88668 0.89495 0.90544 0.91199 0.92136 0.92360 0.93412 0.94741 0.95742 0.96800 0.98089 0.99197 1.01264 1.03933 1.04590 1.06142 1.08544 1.10555 1.12630 1.14442 1.16178 1.16834 1.18432 1.19451 1.26198 1.29248 1.30845 1.38467 1.41592 1.42796 1.46254 1.48389 1.65137 1.70860 5.13696 5.18850 5.25402 5.87104 5.89176 5.91561 7.43853 7.49278 8.85353 22.24782 22.28973 22.37109 22.43604 22.48132 22.53670 22.54464 22.55553 22.57658 22.60637 22.64206 22.65028 22.65660 22.66862 22.74100 22.77139 31.49792 31.52054 41.51409 41.53319 191.73367 217.75046 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 Br Cl S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.044660 -0.001575 0.208061 -0.208801 -0.175913 -0.340420 -0.699457 -0.583174 -0.499503 0.269811 0.158036 0.649411 -0.366774 -0.292121 -0.308756 0.511564 -0.232712 -0.170961 -0.182938 -0.223781 -0.395494 -0.268257 -0.198069 0.345662 0.292266 0.271003 0.258314 0.246390 0.280361 0.259896 0.217937 0.230045 0.223990 0.300913 0.380385 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 Br Cl S O O N N C C C C C C C C C C C C C C C C 0.044660 -0.001575 0.208061 -0.208801 -0.175913 -0.340420 -0.018158 -0.237512 0.063765 0.269811 0.158036 0.649411 -0.366774 -0.292121 -0.050442 0.511564 0.013679 0.109400 0.076958 -0.223781 -0.177557 -0.038212 0.025921 0.00000 -4.37423865e-01 -8.38939468e-02 -1.18655239e+00 3.89519215e+02 -3.60015209e+00 1.94809018e+02 -9.39156645e+00 2.33713223e+00 1.59563397e+02 -5.0006 -2.6318 -0.0016 -0.0008 0.0007 2.9159 12.8524 22.0550 25.3355 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 12.5856 22.0010 25.3137 44.7773 57.2562 58.8073 83.4096 113.7038 140.0199 145.9934 158.5514 163.2131 171.5516 202.5611 239.5464 253.5158 270.4459 286.3001 333.4395 344.6811 374.3202 396.2534 430.6472 442.1393 446.0180 461.1489 471.8587 498.8700 530.2880 538.1640 543.3813 554.2844 570.7851 592.8449 616.2203 632.2886 658.6412 659.2083 683.5864 713.4798 725.5952 739.6484 753.3100 758.6947 819.2319 830.4221 843.9313 874.8574 911.1545 938.0671 947.6657 953.8326 971.1569 1000.7205 1013.8881 1035.1740 1036.7926 1043.2971 1049.6079 1071.9016 1133.7541 1137.6531 1141.5465 1151.5599 1170.1343 1171.6414 1190.3167 1237.9175 1251.1923 1264.3824 1274.6303 1327.7061 1343.6625 1358.3858 1376.8313 1383.8577 1435.1323 1439.9201 1463.6835 1484.8392 1562.8043 1567.4613 1589.7089 1610.9198 1631.5708 1661.0139 1698.4035 3029.2893 3077.3732 3090.1885 3116.7835 3136.3682 3144.5734 3163.1526 3169.3204 3183.3966 3185.8623 3438.7531 3645.0498 9.4252 9.3023 7.0842 7.2822 7.4416 5.3986 5.3691 11.0463 8.6296 11.2098 5.9386 8.9876 6.5746 8.4600 4.5938 7.4871 4.6482 7.2144 11.8643 6.6338 6.9246 8.8795 1.6686 1.7357 3.3505 3.6935 4.1167 7.4300 4.6435 4.2372 5.9401 4.5957 3.5916 4.7284 2.9112 1.6358 6.9893 6.5361 5.5799 4.0411 3.0835 5.6348 1.4117 5.9755 1.4402 4.9224 1.5396 1.4184 7.3968 1.3726 2.0691 1.3924 1.3193 3.5790 4.3873 2.3693 3.7595 2.2015 2.2715 2.5590 1.8073 1.4305 1.3136 2.1468 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