Gaussian 09 GINC-KIMIK2075 CBGUSER 000057949 EM64L-G09RevD.01 23-May-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 267.6698999999998 0 1 AuxInfo=1/0/N:16,11,12,18,15,17,6,7,9,10,14,13,8,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1/rA:37ClSO1NNCCC3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s2;s8;s4;s4;s3s5s9;s1s8;s10;s10;s14;s15s17;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28909.inp" -scrdir="/scratch/" chk=000057949.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 000057949 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 18 14 7 9 13 6 11 12 8 13 31 7 19 20 21 22 10 14 13 23 24 15 16 25 26 27 28 29 30 17 18 32 33 34 35 18 36 37 1.7279 1.8163 1.8074 1.2284 1.4625 1.4625 1.4624 1.4155 1.3898 1.0179 1.5237 1.0978 1.0987 1.0927 1.0954 1.3874 1.387 1.5137 1.0947 1.0947 1.3949 1.4945 1.0943 1.0962 1.0971 1.0958 1.0961 1.0959 1.3949 1.3948 1.0868 1.0948 1.0951 1.0956 1.3949 1.0872 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 7 6 6 11 8 8 13 4 4 4 7 7 19 2 2 2 6 6 21 5 5 10 2 2 2 13 13 23 8 8 15 4 4 4 25 25 26 4 4 4 28 28 29 3 3 5 1 1 8 10 10 18 10 10 10 33 33 34 14 14 18 15 15 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 11 12 12 13 31 31 7 19 20 19 20 20 6 21 22 21 22 22 10 14 14 13 23 24 23 24 24 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 5 9 9 8 17 17 18 32 32 33 34 35 34 35 35 18 36 36 17 37 37 98.3239 110.4554 110.4572 110.4567 127.5072 114.0519 116.9347 109.8479 109.1205 110.7846 109.1515 110.4223 107.459 110.3394 105.4436 109.0231 112.3129 110.585 108.9691 118.8588 120.0314 121.1098 108.8128 110.3967 110.2919 110.3045 108.5714 108.4425 119.4423 121.8493 118.7084 111.9983 112.6299 110.2796 109.4753 104.6205 107.4383 110.6188 112.2133 110.6039 108.3557 106.4936 108.3496 127.5009 120.4871 112.0054 122.2197 118.3406 119.4396 120.0034 120.9845 119.0121 110.3979 110.6512 111.8323 109.327 107.4842 107.0247 120.01 120.9311 119.0589 119.9949 120.0099 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 13 13 31 31 8 8 31 31 4 4 4 19 19 19 20 20 20 5 5 14 14 5 5 10 10 2 2 23 23 24 24 8 8 16 16 8 8 8 15 15 15 1 1 8 8 10 10 32 32 14 14 36 36 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 21 22 13 23 24 7 19 20 7 19 20 25 26 27 25 26 27 28 29 30 28 29 30 10 14 10 14 3 9 3 9 2 21 22 2 21 22 2 21 22 15 16 15 16 1 17 1 17 3 5 3 5 3 5 18 32 18 32 33 34 35 33 34 35 18 36 18 36 17 37 17 37 15 37 15 37 178.433 -60.0677 56.8021 179.9998 58.8156 -61.008 -58.4788 -178.1018 63.784 179.0233 59.4003 -58.714 73.6408 -50.2759 -170.287 -163.8609 72.2224 -47.7888 -176.6741 62.1887 -58.9302 60.8287 -60.3085 178.5726 89.9973 -89.9797 -104.5673 75.4557 -0.9435 179.999 -166.017 14.9255 -179.9835 62.6867 -59.2827 -60.3794 -177.7092 60.3214 57.5388 -59.791 178.2397 -179.9901 0.0325 -0.0134 -179.9908 -0.0167 179.9836 -179.9932 0.0071 91.2401 -89.6276 -147.5193 31.613 -28.8237 150.3086 0.0103 179.9535 179.9884 -0.0684 -65.9288 55.2357 174.4487 114.0937 -124.7418 -5.5289 -179.9974 0.0026 0.0023 -179.9977 -0.001 179.9834 -179.9453 0.039 -0.0053 -179.9897 179.9947 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 188 222 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= 11935 NPrTT= 58403 LenC2= 9681 LenP2D= 29566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.68D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00153 0.00288 0.00317 0.00612 0.00818 0.00870 0.00921 0.01401 0.01768 0.01890 0.02100 0.02157 0.02158 0.02161 0.02163 0.02199 0.02242 0.02310 0.02668 0.03482 0.04576 0.04617 0.05293 0.05474 0.05621 0.05704 0.07034 0.07076 0.07093 0.07260 0.07376 0.07483 0.07536 0.09278 0.11081 0.12298 0.12869 0.13635 0.14797 0.15466 0.15643 0.15935 0.15980 0.15998 0.16001 0.16001 0.16010 0.16012 0.16029 0.16047 0.16153 0.16241 0.17715 0.18872 0.19837 0.20524 0.22045 0.22266 0.22998 0.23669 0.23991 0.24739 0.24920 0.25098 0.25136 0.25694 0.26967 0.28561 0.30369 0.31265 0.33125 0.33810 0.33965 0.34014 0.34109 0.34133 0.34147 0.34155 0.34163 0.34178 0.34222 0.34274 0.34335 0.34354 0.34525 0.34700 0.35155 0.35206 0.35296 0.36655 0.36721 0.38482 0.40538 0.42497 0.42740 0.43331 0.45581 0.46560 0.46649 0.47066 0.47732 0.50504 0.60614 0.89771 RFO step: Lambda=-7.20625988D-08. 1 2 3 0.00938378 0.00005533 0.00000000 0.00003561 0.00000072 0.00000072 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 A62 A63 A64 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 3.46102 3.59709 3.56985 2.39120 2.80018 2.79280 2.79332 2.69787 2.62304 1.95166 2.90823 2.08992 2.11656 2.08522 2.08201 2.70129 2.68366 2.91086 2.08247 2.08675 2.67969 2.86102 2.08555 2.11622 2.08689 2.08776 2.11547 2.08669 2.65202 2.66576 2.07050 2.08748 2.09162 2.08413 2.66965 2.06609 2.06883 1.71837 1.97809 1.96762 1.95131 2.20462 2.05899 1.99886 1.93583 1.88612 1.96009 1.89622 1.91554 1.86752 1.90263 1.87445 1.89341 1.95446 1.92304 1.91424 2.13555 2.07739 2.06924 2.04588 1.91093 1.84185 1.88760 1.89079 1.88047 2.06490 2.12221 2.09556 1.93029 1.97217 1.90995 1.88545 1.87632 1.88671 1.91017 1.98129 1.91656 1.88187 1.88315 1.88807 2.18325 2.08694 2.01234 2.07513 2.06281 2.14524 2.12867 2.06685 2.08752 1.93201 1.94066 1.93175 1.85968 1.90603 1.89175 2.06336 2.09978 2.11999 2.09403 2.10082 2.08826 -3.06234 -0.94133 1.12650 1.28025 -0.87729 -2.89686 -1.33417 2.87223 0.81639 2.71030 0.63351 -1.42232 0.98718 -1.12892 3.05104 -3.04889 1.11820 -0.98502 -3.04305 1.13689 -0.97892 0.98750 -1.11574 3.05163 0.97640 -2.21378 -2.39529 0.69772 -0.07592 3.02648 -2.99426 0.10815 -3.12001 1.09155 -1.04407 -1.04931 -3.12093 1.02663 0.98717 -1.08445 3.06311 3.13858 0.03167 0.04535 -3.06156 0.01684 -3.12578 3.11172 -0.03091 -2.89115 0.28731 -0.72181 2.45665 1.31184 -1.79288 -0.02681 3.13312 3.08064 -0.04261 -1.29660 0.76700 2.87067 1.88027 -2.33931 -0.23564 3.13620 0.00557 -0.00436 -3.13500 -0.00863 -3.13609 3.11442 -0.01304 0.02421 -3.13142 -3.12848 -0.00092 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00071 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00012 -0.00004 -0.00010 0.00003 0.00003 -0.00001 -0.00008 0.00004 -0.00002 0.00018 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00014 -0.00009 -0.00042 -0.00007 -0.00017 0.00025 0.00004 0.00038 -0.00032 -0.00001 0.00011 -0.00015 -0.00002 -0.00016 -0.00050 0.00002 0.00005 0.00019 0.00037 -0.00011 0.00009 0.00002 -0.00019 0.00042 0.00049 -0.00027 -0.00033 -0.00012 0.00000 -0.00005 0.00006 -0.00003 0.00002 -0.00003 0.00013 -0.00008 -0.00001 0.00000 -0.00019 0.00009 0.00000 0.00001 0.00009 -0.00009 0.00022 -0.00013 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00002 -0.00004 -0.00002 0.00008 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00209 0.00176 0.00193 0.00049 0.00064 0.00032 0.00147 0.00131 0.00155 0.00199 0.00184 0.00208 0.00169 0.00154 0.00156 0.00099 0.00083 0.00085 0.00005 0.00017 0.00012 0.00058 0.00069 0.00064 0.00028 0.00055 0.00100 0.00127 -0.00098 -0.00102 -0.00170 -0.00174 0.00374 0.00444 0.00379 0.00365 0.00434 0.00369 0.00360 0.00429 0.00364 0.00037 0.00019 0.00010 -0.00008 -0.00018 -0.00024 0.00008 0.00002 -0.00004 0.00000 0.00016 0.00020 -0.00031 -0.00026 -0.00014 -0.00014 0.00003 0.00003 -0.00061 -0.00064 -0.00061 -0.00079 -0.00082 -0.00079 -0.00015 -0.00008 -0.00009 -0.00001 0.00008 0.00007 0.00007 0.00007 0.00004 0.00004 -0.00003 -0.00003 0.00006 0.00001 0.00012 0.00000 0.00008 0.00002 0.00009 -0.00002 -0.00005 0.00004 -0.00001 0.00003 0.00005 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00015 -0.00005 -0.00035 -0.00012 0.00000 -0.00010 -0.00005 0.00039 -0.00009 -0.00007 -0.00020 -0.00013 0.00008 -0.00035 0.00016 -0.00008 0.00035 -0.00021 0.00012 0.00003 -0.00001 -0.00002 0.00027 -0.00017 -0.00026 0.00015 0.00006 -0.00008 0.00000 0.00004 -0.00004 0.00005 -0.00003 -0.00008 0.00010 -0.00003 -0.00001 0.00007 0.00002 -0.00010 0.00005 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0.00000 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00029 -0.00013 -0.00077 -0.00018 -0.00017 0.00015 -0.00001 0.00076 -0.00041 -0.00008 -0.00009 -0.00027 0.00006 -0.00051 -0.00034 -0.00006 0.00040 -0.00001 0.00049 -0.00008 0.00008 0.00000 0.00009 0.00025 0.00023 -0.00012 -0.00027 -0.00020 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00011 0.00023 -0.00011 -0.00002 0.00008 -0.00017 -0.00001 0.00005 0.00002 0.00004 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00311 0.00310 0.00346 0.00129 0.00118 0.00117 0.00497 0.00489 0.00513 0.00602 0.00594 0.00617 0.00411 0.00380 0.00392 0.00277 0.00246 0.00258 0.00003 0.00002 0.00010 0.00103 0.00102 0.00109 -0.00004 0.00020 -0.00018 0.00006 -0.00049 -0.00036 -0.00037 -0.00025 0.00679 0.00729 0.00640 0.00668 0.00719 0.00629 0.00655 0.00705 0.00616 0.00031 0.00021 0.00007 -0.00003 -0.00026 -0.00025 -0.00003 -0.00003 -0.00117 -0.00129 -0.00087 -0.00099 -0.00132 -0.00144 -0.00005 -0.00007 0.00005 0.00003 -0.00191 -0.00199 -0.00192 -0.00201 -0.00210 -0.00202 -0.00003 -0.00005 -0.00003 -0.00006 -0.00001 0.00002 0.00001 0.00004 0.00006 0.00003 0.00008 0.00005 3.46108 3.59736 3.56926 2.39115 2.80025 2.79285 2.79339 2.69784 2.62311 1.95166 2.90812 2.08998 2.11665 2.08520 2.08198 2.70131 2.68363 2.91100 2.08249 2.08675 2.67967 2.86101 2.08552 2.11628 2.08685 2.08775 2.11547 2.08668 2.65203 2.66577 2.07049 2.08748 2.09157 2.08414 2.66964 2.06608 2.06883 1.71866 1.97796 1.96685 1.95113 2.20445 2.05914 1.99885 1.93660 1.88572 1.96001 1.89612 1.91527 1.86758 1.90212 1.87411 1.89335 1.95486 1.92303 1.91473 2.13548 2.07748 2.06925 2.04597 1.91118 1.84208 1.88748 1.89052 1.88027 2.06490 2.12220 2.09557 1.93032 1.97216 1.90984 1.88568 1.87621 1.88668 1.91025 1.98112 1.91655 1.88192 1.88317 1.88811 2.18323 2.08699 2.01232 2.07514 2.06280 2.14524 2.12866 2.06689 2.08749 1.93195 1.94065 1.93180 1.85965 1.90604 1.89179 2.06335 2.09980 2.11999 2.09404 2.10082 2.08824 -3.05923 -0.93823 1.12996 1.28155 -0.87611 -2.89568 -1.32919 2.87712 0.82152 2.71632 0.63945 -1.41615 0.99129 -1.12512 3.05496 -3.04612 1.12066 -0.98244 -3.04302 1.13691 -0.97882 0.98853 -1.11473 3.05272 0.97636 -2.21358 -2.39547 0.69778 -0.07641 3.02612 -2.99463 0.10790 -3.11322 1.09885 -1.03767 -1.04263 -3.11374 1.03292 0.99372 -1.07740 3.06927 3.13889 0.03188 0.04543 -3.06159 0.01659 -3.12604 3.11168 -0.03094 -2.89233 0.28601 -0.72268 2.45566 1.31052 -1.79433 -0.02687 3.13304 3.08069 -0.04259 -1.29851 0.76500 2.86876 1.87826 -2.34141 -0.23766 3.13617 0.00551 -0.00440 -3.13505 -0.00864 -3.13607 3.11442 -0.01301 0.02426 -3.13139 -3.12840 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.053294 0.009386 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.775923e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 18 14 7 9 13 6 11 12 8 13 31 7 19 20 21 22 10 14 13 23 24 15 16 25 26 27 28 29 30 17 18 32 33 34 35 18 36 37 1.8315 1.9035 1.8891 1.2654 1.4818 1.4779 1.4782 1.4276 1.3881 1.0328 1.539 1.1059 1.12 1.1035 1.1018 1.4295 1.4201 1.5404 1.102 1.1043 1.418 1.514 1.1036 1.1199 1.1043 1.1048 1.1195 1.1042 1.4034 1.4107 1.0957 1.1046 1.1068 1.1029 1.4127 1.0933 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 7 6 6 11 8 8 13 4 4 4 7 7 19 2 2 2 6 6 21 5 5 10 2 2 2 13 13 23 8 8 15 4 4 4 25 25 26 4 4 4 28 28 29 3 3 5 1 1 8 10 10 18 10 10 10 33 33 34 14 14 18 15 15 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 11 12 12 13 31 31 7 19 20 19 20 20 6 21 22 21 22 22 10 14 14 13 23 24 23 24 24 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 5 9 9 8 17 17 18 32 32 33 34 35 34 35 35 18 36 36 17 37 37 98.4552 113.3365 112.7365 111.8017 126.3156 117.9712 114.5263 110.9151 108.067 112.3047 108.6452 109.7524 107.0009 109.0127 107.3979 108.4844 111.9825 110.1822 109.6781 122.3583 119.026 118.5589 117.2202 109.4883 105.5302 108.1516 108.3343 107.743 118.3101 121.5936 120.0665 110.5977 112.9973 109.4324 108.0284 107.5051 108.1003 109.4446 113.5193 109.8109 107.8231 107.8967 108.1786 125.0911 119.5726 115.2989 118.8961 118.1906 122.9133 121.964 118.4219 119.6059 110.696 111.1918 110.6811 106.5519 109.2074 108.3893 118.2218 120.3086 121.4665 119.9789 120.368 119.6482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 13 13 31 31 8 8 31 31 4 4 4 19 19 19 20 20 20 5 5 14 14 5 5 10 10 2 2 23 23 24 24 8 8 16 16 8 8 8 15 15 15 1 1 8 8 10 10 32 32 14 14 36 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 7 7 7 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 21 22 13 23 24 7 19 20 7 19 20 25 26 27 25 26 27 28 29 30 28 29 30 10 14 10 14 3 9 3 9 2 21 22 2 21 22 2 21 22 15 16 15 16 1 17 1 17 3 5 3 5 3 5 18 32 18 32 33 34 35 33 34 35 18 36 18 36 17 37 17 37 15 37 15 -175.4594 -53.9342 64.5438 73.3531 -50.2648 -165.9777 -76.4422 164.5667 46.776 155.2887 36.2975 -81.4932 56.5612 -64.6824 174.812 -174.6885 64.0679 -56.4377 -174.354 65.1389 -56.0881 56.5796 -63.9274 174.8456 55.9433 -126.8401 -137.2403 39.9763 -4.35 173.4047 -171.5582 6.1964 -178.7636 62.5413 -59.8209 -60.1212 -178.8163 58.8215 56.5605 -62.1346 175.5032 179.8275 1.8147 2.5985 -175.4143 0.9651 -179.0941 178.2883 -1.771 -165.6509 16.4614 -41.3564 140.7559 75.163 -102.7247 -1.5364 179.5143 176.5078 -2.4415 -74.2897 43.9457 164.4774 107.7318 -134.0328 -13.5011 179.691 0.3189 -0.2501 -179.6222 -0.4943 -179.6846 178.4429 -0.7474 1.3869 -179.417 -179.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.6698999999998 AuxInfo=1/0/N:16,11,12,18,15,17,6,7,9,10,14,13,8,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1/rA:37ClSO1NNCCC3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s2;s8;s4;s4;s3s5s9;s1s8;s10;s10;s14;s15s17;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324183 0.000000 4.017516 3.394570 0.000000 8.056917 4.063063 7.220979 0.000000 3.025955 3.377693 2.349303 7.165732 0.000000 6.651992 2.746693 6.027842 1.462455 5.984704 0.000000 6.043153 1.816270 4.836335 2.444093 4.788574 1.523701 0.000000 2.732219 4.638878 3.003201 8.508988 1.415525 7.276937 6.157480 0.000000 4.579469 1.807356 2.384786 5.179866 2.408200 4.140830 2.741501 3.785272 0.000000 4.021446 5.773410 3.675377 9.544229 2.413365 8.394439 7.157501 1.387394 4.608218 0.000000 8.335285 4.522489 7.612708 1.462458 7.180422 2.402597 2.843006 8.528336 5.345726 9.465227 0.000000 8.856707 5.147515 8.394752 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5.401122 2.987078 6.211602 2.988152 5.960767 4.884954 2.569653 4.530610 1.513988 5.514629 7.659632 3.198159 3.852873 2.540506 0.000000 2.784295 6.532820 5.158691 8.402389 3.762349 7.659912 6.983688 2.480348 6.136945 2.867350 7.746554 9.632984 4.867272 1.403387 2.444859 4.379449 0.000000 4.098520 7.222821 5.281994 8.649057 4.270016 8.110471 7.375010 2.843589 6.661171 2.473603 7.822878 9.932438 5.236698 2.416682 1.410661 3.850370 1.412719 0.000000 6.977959 2.961649 6.544342 2.106004 5.367820 1.105937 2.163284 6.520998 4.586275 7.216035 3.392132 2.528779 5.471931 7.258397 8.465167 6.925899 8.495612 9.042683 0.000000 5.754334 2.949343 6.111997 2.170245 4.432481 1.120036 2.188143 5.335573 4.534868 6.037288 2.683430 2.942069 4.966190 5.929124 7.148701 5.981839 7.053823 7.605748 1.789393 0.000000 5.452659 2.469207 3.924143 2.795003 2.930826 2.203941 1.103451 3.938156 2.930822 4.320915 2.892798 4.236887 3.030479 5.040945 5.636507 3.842625 6.207499 6.456930 3.099166 2.565408 0.000000 6.735166 2.483341 4.631879 2.745746 4.250127 2.179964 1.101754 5.474244 3.051011 5.906565 3.576556 3.940303 3.854849 6.575841 7.280341 5.258940 7.831613 8.135697 2.492069 3.103711 1.802838 0.000000 5.815266 2.484356 2.620782 5.305520 3.292647 4.410408 2.925386 4.593812 1.101993 5.165680 5.821481 6.570158 2.155162 5.684216 6.562357 4.707609 6.985050 7.354172 4.675803 4.920765 3.047707 2.697080 0.000000 4.754746 2.430037 2.833778 6.307023 3.067225 5.113637 3.826010 4.349164 1.104262 5.302226 6.817412 7.496594 2.159215 5.069249 6.589200 5.340212 6.414931 7.069618 5.278968 5.309469 3.993192 3.978507 1.781986 0.000000 6.772161 4.493497 5.695307 2.133012 4.578862 2.717932 2.811626 5.089027 5.135293 5.050659 1.103626 3.406924 4.981460 6.096952 6.068980 4.424972 6.960943 6.947556 3.766692 2.938591 2.215669 3.272866 5.161734 6.202993 0.000000 7.056569 5.126832 7.092983 2.175179 5.525429 2.824208 3.696361 5.957524 6.236281 6.117314 1.119854 2.789626 6.195504 6.650695 6.969344 5.826459 7.435864 7.585257 3.722353 2.576835 3.430363 4.359183 6.444432 7.207958 1.799182 0.000000 8.384769 5.840267 7.400846 2.118881 6.340212 3.416711 4.048672 6.838927 6.690898 6.740514 1.104333 2.668395 6.704225 7.780214 7.650051 6.046695 8.572913 8.514404 4.209804 3.733603 3.789920 4.281075 6.602052 7.744733 1.780655 1.800572 0.000000 9.525226 6.170222 8.736577 2.119625 7.666368 3.411237 4.554619 8.459041 7.414400 8.649513 2.669956 1.104796 7.891446 9.322154 9.692435 8.025366 10.286607 10.460160 3.561957 3.921893 4.879114 4.584315 7.260772 8.339918 3.662107 3.111988 2.412133 0.000000 8.517272 5.546563 8.620142 2.181471 7.156047 2.824847 4.306776 7.940455 7.092570 8.370332 2.796057 1.119457 7.595376 8.576520 9.375828 8.054585 9.550310 9.926795 2.885231 2.878163 4.721276 4.694977 7.193768 7.917330 3.822465 2.674381 3.112929 1.797459 0.000000 9.031194 5.197133 8.374564 2.123833 7.310763 2.691446 3.930749 8.324089 6.643349 8.774440 3.401150 1.104231 7.422575 9.128976 9.946197 8.269326 10.250460 10.629365 2.293364 3.329722 4.626003 3.915935 6.521330 7.423249 4.235982 3.811369 3.658527 1.785969 1.801059 0.000000 2.723129 2.444850 3.217509 5.153154 1.032775 4.057501 3.185689 2.118470 2.519185 3.327800 5.119911 6.408897 2.045357 2.720988 4.503120 3.855452 4.091216 4.816580 4.707041 3.703035 2.788945 4.046050 3.466619 3.053502 4.464853 5.130550 6.144763 7.239208 6.530449 6.746884 0.000000 5.708446 7.556311 5.025757 8.349296 4.661500 8.109396 7.258255 3.433445 6.783986 2.165702 7.388379 9.701775 5.291571 3.877034 1.095660 2.720639 3.435077 2.172001 9.126899 7.844823 6.203525 7.814623 7.182672 7.396080 6.391766 7.375206 7.864337 10.040481 9.881665 10.449249 5.439435 0.000000 5.700822 5.429146 2.286900 6.660888 3.154687 6.332436 5.066907 2.984758 4.216097 2.166678 6.152133 8.135227 2.896856 4.300489 3.191188 1.104644 4.917170 4.452839 7.204121 6.482420 4.133625 5.267266 4.251096 4.934609 5.061196 6.589971 6.682897 8.519039 8.628121 8.632566 4.122202 3.345403 0.000000 5.439233 4.691039 3.133246 5.114169 2.793449 4.930195 3.911446 2.798140 4.086773 2.174575 4.449518 6.564304 3.015201 4.143547 3.349611 1.106838 4.876493 4.547328 5.914532 5.021433 2.838679 4.291778 4.204406 5.038904 3.356356 4.837385 5.004315 6.927704 6.992574 7.175125 3.471810 3.620811 1.772558 0.000000 6.244199 6.408140 3.987762 6.708699 4.051168 6.664449 5.700660 3.464565 5.594990 2.165152 5.832176 8.113662 4.293178 4.598521 2.634537 1.102876 4.855263 4.034560 7.677386 6.692291 4.622883 6.029123 5.691644 6.425045 4.750822 6.133494 6.196338 8.351348 8.510224 8.806153 4.875135 2.364170 1.799494 1.792100 0.000000 2.898928 7.201966 6.088848 9.177460 4.625008 8.374112 7.794915 3.463843 6.919128 3.960514 8.546529 10.337119 5.746854 2.171061 3.445085 5.472406 1.093326 2.191726 9.157837 7.674968 7.089931 8.690568 7.834661 7.090425 7.834302 8.138458 9.398566 11.030365 10.162868 10.943859 4.804626 4.350594 5.995110 5.943939 5.927830 0.000000 4.957812 8.307617 6.286669 9.589983 5.364744 9.112150 8.426766 3.938330 7.749216 3.461556 8.680681 10.843086 6.311942 3.411853 2.179451 4.718960 2.173579 1.094776 10.062091 8.575136 7.489655 9.189673 8.429926 8.138443 7.824240 8.390339 9.314017 11.329871 10.798397 11.583749 5.893639 2.505461 5.318902 5.469436 4.711088 2.525063 0.000000 0.4371801 0.1736433 0.1628956 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 219 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 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= 11935 NPrTT= 58403 LenC2= 10298 LenP2D= 31575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1548.09173276885 -1548.03958193223 0.052150836618 -1548.34382632643 -0.304244394193 -1548.30920029812 0.034626028302 -1548.48860836097 -0.179408062845 -1548.50554294867 -0.016934587700 -1548.50720833689 -0.001665388223 -1548.50748064168 -0.000272304792 -1548.50749684550 -0.000016203817 -1548.50781612280 -0.000319277296 -1548.50781621896 -0.000000096164 -1548.50781648604 -0.000000267081 -1548.50781654460 -0.000000058561 -1548.50781658784 -0.000000043240 -1548.50781659024 -0.000000002396 -1548.50781659031 -0.000000000069 -1548.50781659031 -0.000000000003 -1548.50781659032 -0.000000000010 -1548.50781659 18 1.544014215404e+03 -6.696150486145e+03 2.079021875214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07408354e-02 -4.60931646e-01 -2.00217806e+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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030068740 0.025088099 0.005603194 0.005077735 0.040311787 0.011510036 0.027066785 -0.001558477 0.038459935 -0.005447609 -0.005603878 0.001743819 -0.009240912 0.001863644 -0.006919785 0.003078259 -0.008820207 0.008284352 -0.006531755 -0.006967301 -0.003517271 -0.017535159 -0.003260365 0.009445122 0.006080561 -0.019506219 -0.005072266 0.017500972 -0.019132781 -0.003591755 -0.011279423 -0.013346776 -0.002893186 -0.007267418 -0.003192679 0.007960897 -0.014903838 -0.003707243 -0.029217117 0.029743671 -0.003076096 -0.002514538 0.011437513 0.000952103 -0.000917205 -0.002715085 -0.005754403 -0.001404175 0.008618495 0.013334161 0.000507447 0.007556851 0.002192357 -0.000049247 -0.000730322 0.001953346 0.005025727 0.006016725 0.010946241 -0.008589270 -0.004008326 -0.003510343 -0.006393704 -0.004039058 -0.003850554 0.003220077 -0.002304090 -0.003160711 -0.007332750 -0.000563484 -0.002677122 0.004298111 0.005515512 -0.002875047 0.000436490 0.006384383 0.008441406 -0.010654126 -0.006293182 0.000839580 -0.000046600 -0.004132063 -0.003255532 -0.002468454 0.000461034 0.012298134 -0.008811709 0.001572665 0.002517894 0.005550084 -0.007569597 -0.002003080 -0.002854400 0.002095711 -0.005582068 -0.000978619 -0.005703310 -0.004068655 0.003541037 -0.007101526 -0.003242859 -0.002152117 0.005047498 -0.000963979 -0.000300356 -0.001407466 0.005542200 0.000990127 0.005587995 0.002835421 0.000102195 0.040311787 0.010346675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.54468120993 -1548.54470577966 -0.000024569731 -1548.54470552023 0.000000259428 -1548.54470585061 -0.000000330379 -1548.54470588246 -0.000000031848 -1548.54470588499 -0.000000002534 -1548.54470588529 -0.000000000300 -1548.54470588528 0.000000000007 -1548.54470588534 -0.000000000057 -1548.54470589 9 1.542655589428e+03 -6.749100486899e+03 2.106144243718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 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 -100.711073 -88.092693 -18.744709 -14.043331 -13.999382 -10.014746 -9.973163 -9.966654 -9.942373 -9.933980 -9.932580 -9.931872 -9.922883 -9.919710 -9.917420 -9.917145 -9.914321 -9.890665 -9.190032 -7.693425 -7.015680 -7.002158 -7.001767 -5.716600 -5.712029 -5.702606 -0.958205 -0.871364 -0.844459 -0.806455 -0.769167 -0.745589 -0.709210 -0.693536 -0.672579 -0.643269 -0.632145 -0.621221 -0.578698 -0.558926 -0.550139 -0.526393 -0.518509 -0.497546 -0.449261 -0.440644 -0.438595 -0.435252 -0.425722 -0.413187 -0.403533 -0.398207 -0.391371 -0.381310 -0.379020 -0.368808 -0.355218 -0.354522 -0.352987 -0.349135 -0.344410 -0.335160 -0.330273 -0.324739 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74383 1.22402 0.97468 1.01020 1.08753 0.93017 1.80122 1.79417 1.79207 0.22762 0.22812 0.22839 0.90154 0.81267 0.78467 0.94195 0.80401 0.77106 0.74106 1.22733 0.97814 1.00778 1.07218 0.87957 1.79819 1.79844 1.79814 0.21125 0.21136 0.21128 0.69191 0.69377 0.69125 0.62180 0.63157 0.60188 1.13252 0.85917 0.97353 0.86521 1.13353 1.08503 1.15782 0.34580 0.28511 0.40546 1.15939 0.83097 0.83233 0.72156 0.89925 1.20916 0.90116 0.05232 0.41576 0.06824 1.15914 0.83110 0.82025 0.74942 1.03530 1.01707 1.06812 0.28244 0.17558 0.32359 1.17435 0.81422 0.73063 0.62899 0.89527 0.88705 0.84335 0.09403 0.14933 0.08506 1.17438 0.81412 0.72110 0.77372 0.90139 0.90268 0.82227 0.17605 0.18343 0.17503 1.17433 0.81396 0.75609 0.33535 0.81988 0.90459 0.85815 0.02069 -0.14169 0.02564 1.17433 0.81412 0.71492 0.83620 0.83837 0.89006 0.92711 0.14130 0.19874 0.23451 1.17443 0.81392 0.76111 0.38374 0.86571 0.86871 0.83304 -0.01165 -0.03348 -0.03236 1.17430 0.81435 0.73411 0.68897 0.90114 0.93465 0.83854 0.17986 0.21594 0.13029 1.17431 0.81435 0.73466 0.68406 0.81022 0.91423 0.94676 0.10182 0.19880 0.23578 1.17457 0.81415 0.79171 0.24442 0.84767 0.82380 0.79826 0.04896 0.08955 0.12230 1.17449 0.81384 0.74359 0.71173 0.89559 0.84097 0.79872 0.16970 0.04379 0.10625 1.17439 0.81407 0.75345 0.54222 0.85610 0.89059 0.86707 0.13158 0.16689 0.20926 1.17417 0.81427 0.72183 0.74295 0.90843 0.88891 0.94139 0.20075 0.18437 0.23623 1.17437 0.81411 0.75300 0.52471 0.85568 0.91490 0.85087 0.10291 0.16461 0.09211 1.17441 0.81416 0.75596 0.52469 0.87400 0.87857 0.85390 0.17982 0.02990 0.14045 0.51407 0.26046 0.50927 0.29620 0.51231 0.22795 0.50893 0.21342 0.50376 0.21197 0.50279 0.20568 0.51498 0.26498 0.50811 0.29974 0.51286 0.25967 0.51288 0.26226 0.50904 0.29947 0.51359 0.25752 0.47594 0.19873 0.51554 0.24774 0.50010 0.20439 0.50794 0.28044 0.51203 0.26723 0.51119 0.23126 0.51475 0.25112 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 S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.057941 0.133092 -0.243199 -0.090134 -0.462013 -0.302277 -0.644159 0.433008 -0.769643 0.376842 -0.612154 -0.614998 0.244601 -0.298670 -0.405621 -0.813308 -0.247265 -0.225853 0.225473 0.194528 0.259737 0.277647 0.284273 0.291537 0.220036 0.192156 0.227470 0.224863 0.191483 0.228889 0.325329 0.236725 0.295512 0.211620 0.220737 0.257552 0.234122 0.00000 -7.66388312e-01 4.62572929e-01 -1.21277243e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9480 1.1757 -3.0826 3.8313 -112.4536 -129.7106 -120.6831 2.8921 -5.2688 1.6737 8.4955 -8.7615 0.2660 2.8921 -5.2688 1.6737 81.3016 -8.3448 -104.8002 33.5816 30.6904 -86.1339 36.4144 -17.6012 -50.0124 13.0649 -6126.8595 -1436.0772 -1901.5955 -253.1594 -19.2194 -220.4962 -7.5601 61.6488 -24.7892 -1331.6129 -1368.8461 -573.6722 -29.8904 -44.5983 -66.7059 0 -1548.5447059 3.65E-9 1.117E-5 6.3162162,-6.513982,0.1977658,2.1502346,-3.9172525,1.2443341 C01 [X(C13H19Cl1N2O1S1)] -0.7663883 0.4625729 -1.2127724 @ -0.000002326 -0.000002230 0.000006829 -0.000015940 0.000005684 0.000006224 -0.000005987 0.000020184 -0.000003123 -0.000019627 0.000009587 0.000014364 -0.000002960 0.000019390 -0.000004340 -0.000012502 0.000007727 -0.000020048 0.000033548 -0.000008034 -0.000015938 -0.000021569 -0.000004231 -0.000006539 0.000005833 -0.000043720 0.000006477 -0.000003140 0.000008712 0.000010612 0.000001852 0.000001458 0.000010135 0.000016822 -0.000000427 -0.000010215 0.000018633 -0.000036287 -0.000005604 0.000003368 0.000001494 0.000006816 0.000013702 0.000005847 0.000014493 -0.000005583 0.000005655 -0.000016915 -0.000006383 0.000007366 0.000020222 0.000000413 0.000003396 0.000009816 0.000000087 -0.000015845 -0.000006291 -0.000008958 0.000002723 -0.000000915 -0.000012734 -0.000005194 0.000006233 -0.000006535 -0.000013587 -0.000003852 -0.000010031 0.000000062 -0.000008482 -0.000016378 0.000004770 -0.000003804 0.000003476 0.000001218 -0.000014414 0.000005527 -0.000004086 0.000000879 0.000002878 0.000007585 -0.000006469 0.000005737 0.000001146 -0.000007414 0.000006057 -0.000008447 -0.000004902 -0.000000445 -0.000006146 -0.000001380 0.000012492 -0.000006767 0.000003957 0.000003317 0.000011072 0.000002819 0.000006836 0.000002368 -0.000006116 0.000013061 -0.000004670 0.000011190 -0.000000165 0.000015954 -0.000008637 -0.000003138 0.000004925 0.000012775 0.000000761 0.000011348 0.000011559 267.6698999999998 AuxInfo=1/0/N:16,11,12,18,15,17,6,7,9,10,14,13,8,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1/rA:37ClSO1NNCCC3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s2;s8;s4;s4;s3s5s9;s1s8;s10;s10;s14;s15s17;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000057949 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.6698999999998 0 1 AuxInfo=1/0/N:16,11,12,18,15,17,6,7,9,10,14,13,8,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1/rA:37ClSO1NNCCC3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s2;s8;s4;s4;s3s5s9;s1s8;s10;s10;s14;s15s17;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30161.inp" -scrdir="/scratch/" chk=000057949-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000057949 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000046 0.081291 0.028213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.7559450093 234 532 234 76 76 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 0 267.6698999999998 AuxInfo=1/0/N:16,11,12,18,15,17,6,7,9,10,14,13,8,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1/rA:37ClSO1NNCCC3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s2;s8;s4;s4;s3s5s9;s1s8;s10;s10;s14;s15s17;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756667 0.000000 4.861736 4.097532 0.000000 7.549433 4.166672 6.692378 0.000000 3.018908 3.055994 2.355267 5.570885 0.000000 6.421382 2.810766 5.929994 1.481789 4.640426 0.000000 5.828933 1.903499 4.474475 2.488427 3.550990 1.538967 0.000000 2.807992 4.434699 2.964376 6.445713 1.427650 5.682608 4.740297 0.000000 4.752649 1.889081 2.428527 5.357351 2.475235 4.269126 2.872172 3.848129 0.000000 4.135618 5.415185 3.220281 6.750181 2.503205 6.270297 5.302766 1.429461 4.668412 0.000000 7.358376 4.835135 6.646477 1.477884 5.402946 2.472816 3.136882 5.978222 5.790683 6.055017 0.000000 8.652249 5.234552 8.127638 1.478160 6.931095 2.464499 3.776077 7.802952 6.625284 8.153236 2.447807 0.000000 4.076776 2.933145 1.265368 5.792850 1.388054 4.876301 3.492971 2.512385 1.540358 3.207048 5.836546 7.187108 0.000000 1.831492 5.151027 4.117855 7.347472 2.454060 6.480869 5.730787 1.420130 4.787064 2.449710 6.871786 8.600762 3.618652 0.000000 4.612894 6.739505 4.451986 7.892718 3.773359 7.487235 6.637561 2.444745 6.034938 1.418031 7.038657 9.245622 4.551405 2.781440 0.000000 5.373072 5.401122 2.987078 6.211601 2.988152 5.960766 4.884953 2.569652 4.530610 1.513989 5.514628 7.659632 3.198159 3.852873 2.540506 0.000000 2.784295 6.532820 5.158691 8.402390 3.762349 7.659911 6.983689 2.480348 6.136944 2.867350 7.746554 9.632984 4.867272 1.403387 2.444860 4.379449 0.000000 4.098521 7.222821 5.281994 8.649057 4.270016 8.110470 7.375010 2.843589 6.661171 2.473602 7.822877 9.932437 5.236698 2.416683 1.410661 3.850369 1.412720 0.000000 6.977959 2.961648 6.544341 2.106004 5.367819 1.105937 2.163284 6.520998 4.586275 7.216035 3.392132 2.528779 5.471931 7.258396 8.465166 6.925899 8.495612 9.042682 0.000000 5.754334 2.949343 6.111997 2.170246 4.432481 1.120036 2.188144 5.335573 4.534868 6.037288 2.683429 2.942070 4.966190 5.929123 7.148701 5.981838 7.053822 7.605747 1.789394 0.000000 5.452659 2.469207 3.924143 2.795003 2.930826 2.203940 1.103451 3.938156 2.930823 4.320916 2.892797 4.236887 3.030479 5.040945 5.636507 3.842625 6.207499 6.456930 3.099166 2.565407 0.000000 6.735165 2.483341 4.631879 2.745746 4.250126 2.179963 1.101753 5.474244 3.051011 5.906565 3.576555 3.940303 3.854849 6.575841 7.280340 5.258940 7.831612 8.135697 2.492069 3.103711 1.802838 0.000000 5.815266 2.484356 2.620783 5.305520 3.292646 4.410408 2.925386 4.593812 1.101993 5.165681 5.821481 6.570158 2.155162 5.684216 6.562357 4.707609 6.985050 7.354172 4.675802 4.920765 3.047707 2.697080 0.000000 4.754746 2.430037 2.833778 6.307022 3.067224 5.113636 3.826010 4.349163 1.104262 5.302227 6.817411 7.496594 2.159215 5.069249 6.589200 5.340212 6.414931 7.069618 5.278968 5.309469 3.993191 3.978507 1.781985 0.000000 6.772161 4.493497 5.695307 2.133012 4.578862 2.717932 2.811626 5.089027 5.135293 5.050659 1.103626 3.406924 4.981459 6.096952 6.068979 4.424971 6.960943 6.947555 3.766692 2.938591 2.215669 3.272865 5.161733 6.202992 0.000000 7.056570 5.126832 7.092984 2.175179 5.525429 2.824208 3.696361 5.957524 6.236281 6.117314 1.119854 2.789626 6.195503 6.650695 6.969344 5.826458 7.435864 7.585257 3.722353 2.576835 3.430363 4.359183 6.444432 7.207958 1.799182 0.000000 8.384769 5.840267 7.400846 2.118881 6.340212 3.416711 4.048672 6.838927 6.690899 6.740514 1.104334 2.668395 6.704224 7.780214 7.650051 6.046694 8.572913 8.514404 4.209804 3.733603 3.789920 4.281075 6.602052 7.744732 1.780655 1.800572 0.000000 9.525227 6.170222 8.736577 2.119625 7.666367 3.411237 4.554619 8.459041 7.414400 8.649514 2.669957 1.104796 7.891446 9.322154 9.692434 8.025366 10.286607 10.460160 3.561957 3.921893 4.879114 4.584315 7.260771 8.339917 3.662107 3.111988 2.412134 0.000000 8.517272 5.546563 8.620142 2.181471 7.156047 2.824848 4.306776 7.940455 7.092570 8.370332 2.796057 1.119458 7.595376 8.576520 9.375827 8.054584 9.550310 9.926794 2.885232 2.878163 4.721276 4.694977 7.193768 7.917330 3.822465 2.674381 3.112929 1.797460 0.000000 9.031195 5.197133 8.374565 2.123833 7.310764 2.691447 3.930750 8.324090 6.643350 8.774441 3.401150 1.104231 7.422575 9.128976 9.946197 8.269326 10.250460 10.629365 2.293365 3.329723 4.626003 3.915936 6.521331 7.423249 4.235982 3.811369 3.658527 1.785969 1.801060 0.000000 2.723129 2.444850 3.217510 5.153154 1.032775 4.057500 3.185689 2.118470 2.519185 3.327800 5.119911 6.408897 2.045358 2.720988 4.503119 3.855452 4.091216 4.816580 4.707040 3.703034 2.788945 4.046050 3.466619 3.053502 4.464853 5.130550 6.144762 7.239208 6.530449 6.746884 0.000000 5.708445 7.556311 5.025757 8.349296 4.661500 8.109395 7.258255 3.433445 6.783986 2.165702 7.388378 9.701774 5.291571 3.877034 1.095660 2.720639 3.435077 2.172001 9.126898 7.844823 6.203525 7.814623 7.182672 7.396080 6.391765 7.375206 7.864336 10.040481 9.881664 10.449249 5.439435 0.000000 5.700822 5.429146 2.286900 6.660888 3.154688 6.332435 5.066907 2.984758 4.216097 2.166679 6.152132 8.135226 2.896856 4.300489 3.191188 1.104645 4.917171 4.452839 7.204120 6.482420 4.133626 5.267266 4.251096 4.934609 5.061195 6.589971 6.682896 8.519038 8.628121 8.632566 4.122203 3.345403 0.000000 5.439232 4.691038 3.133245 5.114169 2.793449 4.930194 3.911446 2.798139 4.086772 2.174575 4.449517 6.564304 3.015201 4.143546 3.349610 1.106837 4.876493 4.547327 5.914532 5.021433 2.838679 4.291778 4.204406 5.038903 3.356355 4.837385 5.004315 6.927704 6.992574 7.175125 3.471809 3.620811 1.772558 0.000000 6.244199 6.408140 3.987762 6.708699 4.051169 6.664449 5.700660 3.464565 5.594990 2.165152 5.832176 8.113662 4.293178 4.598521 2.634536 1.102876 4.855263 4.034559 7.677386 6.692290 4.622884 6.029123 5.691644 6.425044 4.750822 6.133494 6.196337 8.351348 8.510224 8.806153 4.875135 2.364170 1.799494 1.792100 0.000000 2.898928 7.201966 6.088848 9.177460 4.625008 8.374112 7.794916 3.463843 6.919128 3.960513 8.546529 10.337120 5.746854 2.171061 3.445085 5.472407 1.093326 2.191726 9.157837 7.674968 7.089931 8.690568 7.834661 7.090425 7.834302 8.138459 9.398566 11.030365 10.162868 10.943860 4.804626 4.350594 5.995110 5.943939 5.927830 0.000000 4.957811 8.307617 6.286668 9.589982 5.364744 9.112149 8.426767 3.938330 7.749216 3.461555 8.680680 10.843086 6.311942 3.411852 2.179451 4.718960 2.173579 1.094776 10.062090 8.575136 7.489655 9.189672 8.429926 8.138443 7.824240 8.390339 9.314016 11.329871 10.798396 11.583749 5.893639 2.505461 5.318902 5.469435 4.711088 2.525063 0.000000 C13H19ClN2OS 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 0 267.6698999999998 AuxInfo=1/0/N:16,11,12,18,15,17,6,7,9,10,14,13,8,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1/rA:37ClSO1NNCCC3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s2;s8;s4;s4;s3s5s9;s1s8;s10;s10;s14;s15s17;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4371801 0.1736433 0.1628956 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= 11935 NPrTT= 58403 LenC2= 10298 LenP2D= 31575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1548.14430253823 -1547.47944773685 0.664854801381 -1548.14637270503 -0.666924968179 -1548.41920588238 -0.272833177354 -1548.51053683122 -0.091330948839 -1548.53879380619 -0.028256974963 -1548.54406383406 -0.005270027871 -1548.54480648007 -0.000742646009 -1548.54489990846 -0.000093428397 -1548.54490532461 -0.000005416145 -1548.54472049919 0.000184825415 -1548.54472107662 -0.000000577427 -1548.54472072941 0.000000347211 -1548.54472145151 -0.000000722102 -1548.54472150547 -0.000000053963 -1548.54472150621 -0.000000000732 -1548.54472150655 -0.000000000347 -1548.54472150659 -0.000000000038 -1548.54472151 18 1.542655492108e+03 -6.749100226071e+03 2.106144067447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501065. 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= 27495 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= 1.20D-14 1.00D-09 XBig12= 2.64D+02 6.97D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.10D+01 2.11D+00. 111 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.64D-01 6.08D-02. 111 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.61D-04 1.24D-03. 66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.83D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.17D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 8.07D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.013 -20.378 183.422 10.388 13.157 166.555 317.229 -46.766 324.728 21.316 45.008 330.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2658.500S 2017-05-23T06:57:00.000+02:00 -100.71109 -88.09268 -18.74471 -14.04333 -13.99938 -10.01475 -9.97317 -9.96666 -9.94237 -9.93398 -9.93259 -9.93187 -9.92289 -9.91971 -9.91742 -9.91715 -9.91433 -9.89066 -9.19004 -7.69342 -7.01569 -7.00217 -7.00178 -5.71659 -5.71202 -5.70260 -0.95821 -0.87137 -0.84446 -0.80646 -0.76917 -0.74558 -0.70921 -0.69354 -0.67258 -0.64327 -0.63215 -0.62122 -0.57870 -0.55893 -0.55014 -0.52639 -0.51851 -0.49755 -0.44926 -0.44064 -0.43860 -0.43525 -0.42572 -0.41319 -0.40354 -0.39821 -0.39137 -0.38131 -0.37902 -0.36881 -0.35522 -0.35452 -0.35299 -0.34914 -0.34441 -0.33516 -0.33027 -0.32474 -0.32058 -0.31500 -0.31087 -0.29099 -0.28964 -0.27838 -0.25977 -0.22566 -0.22413 -0.21570 -0.19866 -0.16937 -0.05775 -0.04714 -0.02840 -0.02484 -0.00665 0.01108 0.05673 0.07209 0.07912 0.08864 0.10066 0.10289 0.10637 0.11230 0.11724 0.12773 0.13099 0.13618 0.14131 0.14209 0.15047 0.15850 0.15913 0.16244 0.16679 0.17156 0.17973 0.18502 0.18747 0.19323 0.20091 0.20632 0.20973 0.22141 0.22322 0.23677 0.24057 0.24635 0.25112 0.26533 0.27062 0.27833 0.28588 0.29355 0.29956 0.30715 0.31360 0.32482 0.33179 0.34149 0.34377 0.34688 0.34985 0.35419 0.35968 0.36485 0.37256 0.37813 0.38251 0.38635 0.39188 0.39906 0.40361 0.40843 0.41657 0.42123 0.43646 0.45226 0.46166 0.47472 0.47738 0.49171 0.51271 0.52036 0.54027 0.55173 0.56610 0.58108 0.60528 0.61347 0.62428 0.62806 0.65639 0.67349 0.67396 0.68184 0.69344 0.69888 0.73255 0.75712 0.76448 0.77799 0.80137 0.82442 0.84028 0.84880 0.85928 0.87076 0.88660 0.90342 0.91285 0.91852 0.92860 0.95606 0.96103 0.99001 1.00311 1.01270 1.02717 1.04215 1.05742 1.05907 1.08897 1.09928 1.10656 1.12080 1.13427 1.14557 1.15154 1.17197 1.18049 1.19429 1.21804 1.23886 1.25693 1.28013 1.31176 1.35858 1.41657 1.46588 1.49982 1.69951 5.14052 5.16789 5.26044 5.87371 5.90470 5.91253 7.45905 8.81769 22.27766 22.41258 22.48785 22.53823 22.55311 22.57199 22.58481 22.59244 22.62463 22.64467 22.65825 22.66848 22.77272 31.50867 31.51080 41.55589 191.70417 217.72087 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 S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.057942 0.133099 -0.243200 -0.090053 -0.462144 -0.302256 -0.644159 0.433108 -0.769645 0.376819 -0.612335 -0.615044 0.244683 -0.298750 -0.405655 -0.813227 -0.247226 -0.225821 0.225478 0.194532 0.259723 0.277636 0.284250 0.291537 0.220077 0.192193 0.227511 0.224858 0.191490 0.228913 0.325337 0.236744 0.295485 0.211595 0.220728 0.257542 0.234117 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 Cl S O N N C C C C C C C C C C C C C -0.057942 0.133099 -0.243200 -0.090053 -0.136806 0.117754 -0.106800 0.433108 -0.193859 0.376819 0.027447 0.030217 0.244683 -0.298750 -0.168911 -0.085418 0.010317 0.008296 0.00000 7.30782109e-01 1.12553222e+00 -6.86228919e-01 2.09012766e+02 -2.03778040e+01 1.83421788e+02 1.03881201e+01 1.31571063e+01 1.66555454e+02 -4.0493 0.0015 0.0017 0.0019 5.0060 7.7389 15.1412 17.9263 20.3675 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 14.3930 17.7689 20.0172 52.8890 65.2459 78.7437 88.9066 94.7477 126.6727 136.4564 168.1824 186.0800 206.8138 218.2430 226.3441 236.3859 247.2003 263.0499 300.7710 310.6528 345.3020 368.5324 392.9165 422.8363 436.9175 456.4576 476.2508 511.8609 521.4206 562.1869 577.6763 676.3025 694.3654 711.4744 717.7823 733.4230 773.2555 787.3013 814.3028 818.9559 864.1106 888.2520 894.1338 939.6462 970.0119 995.1348 995.8813 1021.9895 1032.8153 1050.9662 1068.9714 1083.5292 1089.4272 1117.8777 1138.3270 1147.1540 1158.2211 1180.4320 1199.9378 1224.0024 1239.5942 1246.9053 1260.7076 1266.9173 1281.5257 1301.5154 1365.0622 1369.2323 1398.0876 1411.3438 1419.1773 1419.9461 1442.2388 1451.1147 1451.8592 1462.8845 1465.4117 1466.8767 1475.5372 1478.6622 1480.4849 1485.8996 1498.4634 1572.8161 1606.2332 1623.9363 2855.4956 2856.7113 2873.2865 2976.5504 3020.2257 3022.5200 3029.7650 3033.1531 3034.5275 3058.6148 3080.0723 3084.6588 3090.6744 3103.3338 3106.2866 3134.3561 3155.9615 3178.0822 3362.5688 4.1940 3.0032 4.9550 5.0222 6.0141 4.0632 2.6477 3.8604 2.6912 6.2804 1.5773 2.3423 2.5355 1.1256 2.0429 4.1367 1.9262 2.9965 5.0373 3.4681 2.5564 7.8932 5.2722 3.2012 2.4916 4.4272 5.1349 3.8339 3.6950 5.5547 3.3005 4.4083 5.3610 4.7703 1.2897 5.0391 1.2805 1.1534 4.1864 5.1619 4.7886 2.1835 1.3336 5.7803 1.3412 1.5723 1.3948 2.5047 1.5576 1.5356 2.6868 1.7958 1.3090 1.2950 2.5474 1.5714 1.2479 1.3772 2.3310 1.5772 1.7476 1.4660 1.6752 1.9608 2.0013 1.2573 7.9809 1.3494 1.2317 1.0918 1.1735 2.0434 1.1605 1.1102 1.0968 1.0541 2.8878 1.0607 1.0570 1.1779 1.0849 1.0547 1.8983 5.6373 7.1350 6.7207 1.0587 1.0640 1.0603 1.0371 1.0616 1.0732 1.0711 1.0596 1.0850 1.0960 1.1012 1.1006 1.1001 1.1054 1.1067 1.0876 1.0928 1.0982 1.0763 0.0005 0.0006 0.0012 0.0083 0.0151 0.0148 0.0123 0.0204 0.0254 0.0689 0.0263 0.0478 0.0639 0.0316 0.0617 0.1362 0.0694 0.1222 0.2685 0.1972 0.1796 0.6316 0.4796 0.3372 0.2802 0.5435 0.6862 0.5918 0.5919 1.0344 0.6489 1.1880 1.5229 1.4227 0.3915 1.5970 0.4511 0.4212 1.6355 2.0398 2.1067 1.0150 0.6282 3.0070 0.7435 0.9174 0.8150 1.5413 0.9789 0.9993 1.8089 1.2422 0.9153 0.9534 1.9448 1.2184 0.9863 1.1307 1.9775 1.3922 1.5822 1.3429 1.5687 1.8543 1.9365 1.2548 8.7620 1.4905 1.4184 1.2813 1.3925 2.4275 1.4222 1.3773 1.3621 1.3291 3.6538 1.3447 1.3559 1.5174 1.4011 1.3721 2.5114 8.2164 10.8458 10.4425 5.0862 5.1159 5.1574 5.4138 5.7053 5.7768 5.7929 5.7436 5.8867 6.0412 6.1549 6.1702 6.1912 6.2723 6.2914 6.2954 6.4131 6.5350 7.1702 0.1141 0.3947 0.0707 1.1959 0.4302 2.2854 4.7315 0.9003 5.6572 3.9484 2.4813 4.9009 0.2771 1.0051 4.2773 1.1654 1.1124 1.1812 5.2798 1.0333 10.7500 7.8709 6.2991 3.2415 0.7572 6.1819 8.2268 0.2401 0.7345 5.6728 2.6205 2.3768 30.3516 3.5886 73.7823 30.3803 60.5898 4.5693 19.6962 28.9253 9.8363 9.8911 0.1731 6.4265 0.4321 7.7606 1.7492 29.2660 19.4173 6.9754 20.3647 12.0579 4.4170 21.3916 9.9663 8.8088 10.1041 7.9969 15.5951 6.4098 6.1803 8.6777 7.4611 3.4027 21.4080 4.4700 35.6951 1.7389 26.0092 36.9431 4.0235 22.0995 4.0795 38.7009 6.3586 20.9882 35.0316 3.9588 12.9483 38.3938 15.5477 13.1565 403.0460 21.4170 20.5767 144.8200 74.1341 46.8834 200.0921 24.2829 4.9946 40.2963 53.6158 5.6588 15.5892 15.2824 19.9160 53.0072 17.4523 14.8403 9.5417 6.5818 15.0796 8.8922 160.7362 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 -0.03 0.03 0.00 0.07 -0.07 0.03 0.02 -0.02 0.12 -0.01 0.06 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