Gaussian 09 GINC-KIMIK2035 CBGUSER 000125595 EM64L-G09RevD.01 2-Jul-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 307.69069999999977 0 1 AuxInfo=1/0/N:10,21,17,13,7,15,14,16,19,9,8,18,20,12,11,1,6,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClSO1O1NNCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s3s14;s1s15;s4s16s18;s17s19;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29774.inp" -scrdir="/scratch/" chk=000125595.chk nprocshared=4 mem=7GB #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 000125595 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 21 19 11 12 18 20 7 8 9 13 33 34 10 22 23 11 14 12 15 13 24 25 16 17 26 27 18 28 19 29 20 30 21 31 20 21 32 1.7212 1.7408 1.7766 1.2207 1.2204 1.4704 1.4129 1.423 1.4579 1.019 1.0191 1.5283 1.0985 1.0979 1.4741 1.3521 1.4055 1.4124 1.5318 1.0932 1.0947 1.3449 1.4056 1.0956 1.0954 1.4736 1.0803 1.3973 1.0842 1.4704 1.0859 1.3911 1.0881 1.494 1.3869 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 13 13 33 5 5 5 10 10 22 5 5 11 5 5 12 7 7 7 13 13 24 2 2 8 2 2 9 6 6 6 10 10 26 8 8 18 9 9 19 11 11 20 12 12 21 3 3 14 1 1 15 4 4 16 17 17 19 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 12 8 9 9 33 34 34 10 22 23 22 23 23 11 14 14 12 15 15 13 24 25 24 25 25 8 16 16 9 17 17 10 26 27 26 27 27 18 28 28 19 29 29 20 30 30 21 31 31 14 20 20 15 21 21 16 18 18 19 32 32 100.6089 121.9509 115.3739 122.3262 109.6524 109.3858 106.3139 110.7146 109.6596 111.7978 109.2497 111.2465 103.9385 120.0491 121.3353 118.6118 120.8458 122.0254 117.1147 114.5961 111.3158 111.5229 107.2639 108.1584 103.2803 120.733 116.153 123.0375 121.8229 117.2758 120.8264 111.9551 109.2244 108.7661 109.6472 109.5842 107.5581 122.4893 124.191 113.2973 121.8843 121.9428 116.1542 120.7022 123.0571 116.2354 120.6938 120.8113 118.4945 123.1829 119.1547 117.6609 120.0624 119.9746 119.9627 123.3198 119.2814 117.3967 119.5151 119.3865 121.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 8 8 8 9 9 9 7 7 9 9 7 7 8 8 33 33 33 34 34 34 5 5 5 22 22 22 23 23 23 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 7 7 7 24 24 24 25 25 25 2 2 8 8 2 2 9 9 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 3 3 14 14 1 1 15 15 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 16 9 17 10 22 23 10 22 23 11 14 11 14 12 15 12 15 10 26 27 10 26 27 13 24 25 13 24 25 13 24 25 2 16 2 16 18 28 18 28 2 17 2 17 19 29 19 29 6 26 27 6 26 27 6 26 27 20 30 20 30 21 31 21 31 3 20 3 20 1 21 1 21 4 18 4 18 19 32 19 32 4 16 4 16 17 32 17 32 -29.4421 153.644 28.8816 -154.2415 -83.3622 37.261 151.9924 90.0015 -149.3753 -34.6439 -159.6483 21.0645 27.4498 -151.8374 157.9336 -23.4709 -28.7302 149.8654 -60.2589 61.3756 178.4989 -176.4816 -54.8471 62.2762 -177.688 60.376 -54.3924 61.4454 -60.4907 -175.259 -52.7298 -174.6658 70.5659 6.1195 -177.1852 -174.5741 2.1213 178.0981 -3.7428 -1.199 176.96 -3.9131 179.3195 177.4246 0.6572 -179.0405 2.5946 -0.3952 -178.7601 -177.9823 60.6266 -57.2134 -53.8641 -175.2553 66.9047 56.9347 -64.4565 177.7035 176.7416 -2.3806 -0.094 -179.2162 -177.5052 2.2307 -0.5954 179.1406 178.9148 -1.5309 0.5727 -179.873 179.8398 0.0561 -1.706 178.5103 177.8679 -2.659 -2.9524 176.5207 0.2356 -179.8681 -179.5064 0.39 2.479 -177.0162 -177.0938 3.4109 -179.7531 0.3523 0.0308 -179.8638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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 34 34 34 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= 12880 NPrTT= 64739 LenC2= 11062 LenP2D= 34914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.72D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00216 0.00344 0.00938 0.01020 0.01266 0.01305 0.01435 0.01702 0.01790 0.01809 0.01870 0.01969 0.02009 0.02059 0.02071 0.02105 0.02192 0.02197 0.02234 0.02407 0.03026 0.03256 0.03517 0.03709 0.04233 0.04477 0.04759 0.05403 0.05430 0.05746 0.08239 0.09111 0.09806 0.12137 0.12759 0.13967 0.15473 0.15911 0.15998 0.16006 0.16019 0.16147 0.16194 0.20045 0.21254 0.22271 0.22579 0.22779 0.23565 0.23945 0.24351 0.24764 0.24875 0.24890 0.24982 0.24991 0.25231 0.25782 0.27509 0.28726 0.29319 0.30122 0.31443 0.32041 0.33858 0.33941 0.34082 0.34193 0.34239 0.34343 0.34519 0.34977 0.35059 0.35235 0.35258 0.35320 0.35676 0.35778 0.36234 0.37713 0.38406 0.40988 0.41283 0.44195 0.44419 0.44502 0.45572 0.45633 0.47058 0.48229 0.52575 0.57223 0.64135 0.89664 0.95206 RFO step: Lambda=-4.85598261D-08. 1 2 3 0.00167737 0.00000151 0.00000000 0.00000099 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.44032 3.42216 3.42396 2.40459 2.39591 2.82115 2.67118 2.69125 2.77760 1.93364 1.93144 2.92510 2.08590 2.08604 2.80502 2.63298 2.69200 2.69754 2.92152 2.08544 2.09302 2.60078 2.66870 2.11581 2.09233 2.75708 2.06151 2.64822 2.05849 2.77337 2.07065 2.66034 2.06929 2.91395 2.65913 2.06392 1.77444 2.04311 2.04808 2.18866 2.00889 2.01643 1.96979 2.00042 1.87379 1.88147 1.92062 1.93046 1.85016 2.11498 2.11767 2.05015 2.14173 2.09652 2.04487 1.94228 1.94090 1.92354 1.89213 1.90896 1.85356 2.12125 2.02805 2.13034 2.13618 2.02866 2.11695 1.92505 1.99088 1.88262 1.90152 1.90279 1.85822 2.16770 2.12786 1.98696 2.10053 2.11515 2.06732 2.14331 2.11012 2.02969 2.11542 2.08231 2.08545 2.12421 2.11016 2.04873 2.06377 2.07933 2.14001 2.12843 2.12878 2.02598 2.04842 2.11614 2.11861 -0.32212 2.90812 0.30888 -2.88878 -1.51217 0.62695 2.61341 1.54658 -2.59748 -0.61102 -2.93976 0.17131 0.29212 -2.87999 2.91721 -0.21236 -0.31490 2.83872 -1.16704 0.97943 3.03974 2.77105 -1.36566 0.69465 3.10116 0.98968 -1.06107 0.98758 -1.12389 3.10854 -1.05084 3.12087 1.07012 0.07699 3.12471 -3.03522 0.01250 -3.10972 0.07377 0.00244 -3.09725 -0.04276 -3.12549 3.08715 0.00442 3.11311 -0.04939 -0.01712 3.10357 3.12235 0.92453 -1.09676 -1.02101 3.06435 1.04306 0.99292 -1.20490 3.05699 3.03866 -0.09057 -0.01378 3.14018 -3.07669 0.06055 0.00950 -3.13644 3.14060 -0.01493 -0.03987 3.08778 -3.13770 0.01677 0.02422 -3.10449 -3.14009 0.00054 -0.01033 3.13030 -0.01038 3.13727 3.13557 0.00003 -0.00162 3.14094 -3.12939 0.01316 -3.13128 0.00425 -0.00268 3.13285 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00001 -0.00003 -0.00006 0.00000 0.00002 0.00001 -0.00015 0.00002 0.00001 -0.00008 0.00003 -0.00001 0.00007 0.00002 0.00002 -0.00002 -0.00005 0.00009 0.00009 0.00002 0.00001 0.00010 0.00003 0.00010 0.00001 0.00003 0.00002 0.00009 0.00001 0.00001 0.00001 0.00000 0.00005 0.00002 0.00006 -0.00007 -0.00001 0.00010 0.00014 0.00016 0.00013 -0.00019 0.00008 -0.00003 0.00011 0.00017 -0.00014 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00022 -0.00021 -0.00006 0.00016 -0.00004 -0.00007 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00009 0.00015 -0.00005 0.00005 0.00003 -0.00009 -0.00003 0.00018 -0.00014 -0.00002 0.00006 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00008 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00032 -0.00023 -0.00018 0.00002 0.00001 0.00008 -0.00006 0.00035 0.00042 0.00028 -0.00036 -0.00006 -0.00072 -0.00042 -0.00018 -0.00032 0.00017 0.00003 0.00051 0.00062 0.00056 -0.00004 0.00007 0.00001 -0.00188 -0.00209 -0.00184 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0.00040 0.00037 0.00023 0.00054 0.00051 0.00037 -0.00060 -0.00032 -0.00075 -0.00047 -0.00032 -0.00043 -0.00017 -0.00029 0.00140 0.00144 0.00141 0.00091 0.00094 0.00092 -0.00263 -0.00277 -0.00254 -0.00257 -0.00271 -0.00248 -0.00258 -0.00272 -0.00250 0.00131 0.00101 0.00105 0.00074 -0.00071 -0.00086 -0.00045 -0.00059 0.00041 0.00017 0.00052 0.00028 -0.00005 0.00005 -0.00016 -0.00006 -0.00055 -0.00071 -0.00058 -0.00057 -0.00073 -0.00060 -0.00061 -0.00077 -0.00063 -0.00057 -0.00043 -0.00027 -0.00014 -0.00040 -0.00038 -0.00018 -0.00016 -0.00010 -0.00027 0.00004 -0.00013 -0.00013 -0.00007 -0.00023 -0.00017 -0.00050 -0.00046 -0.00062 -0.00059 -0.00006 0.00005 -0.00007 0.00003 0.00058 0.00055 0.00075 0.00072 0.00024 0.00014 0.00018 0.00008 3.44027 3.42211 3.42398 2.40457 2.39587 2.82118 2.67120 2.69127 2.77753 1.93367 1.93146 2.92506 2.08593 2.08605 2.80512 2.63297 2.69203 2.69749 2.92141 2.08552 2.09311 2.60079 2.66870 2.11590 2.09238 2.75718 2.06152 2.64827 2.05852 2.77345 2.07068 2.66035 2.06930 2.91401 2.65919 2.06395 1.77444 2.04300 2.04813 2.18873 2.00901 2.01660 1.96990 2.00035 1.87376 1.88143 1.92065 1.93065 1.85006 2.11492 2.11772 2.05018 2.14173 2.09649 2.04491 1.94251 1.94073 1.92348 1.89221 1.90894 1.85349 2.12118 2.02812 2.13032 2.13612 2.02874 2.11694 1.92497 1.99106 1.88262 1.90149 1.90282 1.85812 2.16768 2.12805 1.98679 2.10052 2.11516 2.06732 2.14335 2.11012 2.02965 2.11540 2.08229 2.08549 2.12414 2.11021 2.04875 2.06379 2.07934 2.13998 2.12841 2.12884 2.02593 2.04845 2.11612 2.11860 -0.32306 2.90748 0.30900 -2.88845 -1.51178 0.62731 2.61363 1.54712 -2.59698 -0.61066 -2.94036 0.17099 0.29137 -2.88047 2.91690 -0.21279 -0.31507 2.83843 -1.16564 0.98087 3.04115 2.77196 -1.36472 0.69557 3.09853 0.98692 -1.06361 0.98502 -1.12660 3.10606 -1.05342 3.11815 1.06763 0.07830 3.12572 -3.03417 0.01324 -3.11044 0.07291 0.00199 -3.09784 -0.04235 -3.12532 3.08767 0.00470 3.11305 -0.04933 -0.01728 3.10352 3.12180 0.92382 -1.09734 -1.02158 3.06363 1.04247 0.99231 -1.20567 3.05636 3.03809 -0.09101 -0.01405 3.14004 -3.07708 0.06017 0.00932 -3.13660 3.14051 -0.01519 -0.03983 3.08765 -3.13784 0.01670 0.02399 -3.10466 -3.14059 0.00008 -0.01096 3.12971 -0.01044 3.13732 3.13550 0.00006 -0.00103 3.14148 -3.12864 0.01388 -3.13104 0.00439 -0.00250 3.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.007599 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 21 19 11 12 18 20 7 8 9 13 33 34 10 22 23 11 14 12 15 13 24 25 16 17 26 27 18 28 19 29 20 30 21 31 20 21 32 1.8205 1.8109 1.8119 1.2725 1.2679 1.4929 1.4135 1.4241 1.4698 1.0232 1.0221 1.5479 1.1038 1.1039 1.4844 1.3933 1.4245 1.4275 1.546 1.1036 1.1076 1.3763 1.4122 1.1196 1.1072 1.459 1.0909 1.4014 1.0893 1.4676 1.0957 1.4078 1.095 1.542 1.4072 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 13 13 33 5 5 5 10 10 22 5 5 11 5 5 12 7 7 7 13 13 24 2 2 8 2 2 9 6 6 6 10 10 26 8 8 18 9 9 19 11 11 20 12 12 21 3 3 14 1 1 15 4 4 16 17 17 19 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 12 8 9 9 33 34 34 10 22 23 22 23 23 11 14 14 12 15 15 13 24 25 24 25 25 8 16 16 9 17 17 10 26 27 26 27 27 18 28 28 19 29 29 20 30 30 21 31 31 14 20 20 15 21 21 16 18 18 19 32 32 101.668 117.0617 117.3464 125.4011 115.1011 115.533 112.8607 114.6157 107.3601 107.8002 110.0436 110.6071 106.0062 121.1792 121.3337 117.4651 122.7122 120.1218 117.1626 111.2847 111.2055 110.2109 108.4109 109.3756 106.2009 121.5387 116.1985 122.0595 122.3942 116.2335 121.2924 110.2972 114.069 107.8665 108.9493 109.0219 106.4684 124.2 121.9172 113.8442 120.3515 121.1892 118.4488 122.8026 120.901 116.2929 121.2044 119.3074 119.4877 121.7082 120.9033 117.3836 118.2453 119.137 122.6136 121.9503 121.9699 116.0798 117.3658 121.2459 121.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 8 8 8 9 9 9 7 7 9 9 7 7 8 8 33 33 33 34 34 34 5 5 5 22 22 22 23 23 23 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 7 7 7 24 24 24 25 25 25 2 2 8 8 2 2 9 9 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 3 3 14 14 1 1 15 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 16 9 17 10 22 23 10 22 23 11 14 11 14 12 15 12 15 10 26 27 10 26 27 13 24 25 13 24 25 13 24 25 2 16 2 16 18 28 18 28 2 17 2 17 19 29 19 29 6 26 27 6 26 27 6 26 27 20 30 20 30 21 31 21 31 3 20 3 20 1 21 1 21 4 18 4 18 19 32 19 32 4 16 4 16 17 32 17 -18.4562 166.6232 17.6976 -165.5151 -86.6412 35.9213 149.7371 88.6127 -148.8248 -35.009 -168.436 9.8155 16.7371 -165.0114 167.144 -12.1673 -18.0424 162.6464 -66.8668 56.1172 174.1642 158.7693 -78.2467 39.8003 177.6833 56.7047 -60.7947 56.5844 -64.3942 178.1064 -60.2085 178.8129 61.3135 4.4112 179.0327 -173.9055 0.716 -178.1741 4.2267 0.1399 -177.4592 -2.45 -179.0774 176.8804 0.253 178.3678 -2.8296 -0.9809 177.8217 178.8977 52.9718 -62.8396 -58.4996 175.5746 59.7631 56.8901 -69.0357 175.1528 174.1022 -5.1893 -0.7897 179.9188 -176.2813 3.4695 0.5442 -179.705 179.9433 -0.8552 -2.2846 176.9169 -179.7772 0.9611 1.3878 -177.8739 -179.9139 0.0312 -0.5919 179.3531 -0.5945 179.7522 179.6551 0.0018 -0.0926 179.9623 -179.3009 0.754 -179.4092 0.2436 -0.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.69069999999977 AuxInfo=1/0/N:10,21,17,13,7,15,14,16,19,9,8,18,20,12,11,1,6,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClSO1O1NNCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s3s14;s1s15;s4s16s18;s17s19;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.286656 0.000000 9.655243 5.806584 0.000000 10.187200 4.997095 2.685962 0.000000 5.182857 3.086790 4.782845 5.529832 0.000000 6.511151 7.970199 6.588097 8.707099 4.945126 0.000000 5.301089 4.485359 5.146221 6.467612 1.470412 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4.037238 5.392923 5.207844 6.306423 2.572754 3.115573 0.000000 4.660450 5.682174 6.075058 7.606563 2.839065 2.700191 2.192551 3.796021 3.174204 1.107576 5.034995 4.490394 2.180136 4.101313 2.853129 6.138217 5.304765 5.453279 4.021913 6.408725 5.140040 3.104959 2.548515 1.768231 0.000000 5.677200 7.304726 6.759912 8.821456 4.158565 2.180908 2.733177 5.129009 4.757395 2.183552 6.555307 6.180217 1.119637 5.094559 4.304782 7.608942 7.020933 6.421529 5.449973 7.653660 6.734188 3.016886 2.527404 3.086733 2.570257 0.000000 7.114141 7.320418 5.361437 7.748146 4.188156 2.094026 2.809342 4.689858 5.222583 2.175285 6.173427 6.581655 1.107215 4.182498 5.229695 6.973299 7.671055 5.287888 6.548456 6.695163 7.682233 2.574725 3.189593 2.484974 3.088611 1.783922 0.000000 7.606829 5.051064 2.570507 4.592093 2.720844 4.449134 2.497211 2.176828 4.118533 2.732119 3.475054 5.038966 3.537264 1.090902 4.970708 3.947427 6.401724 2.146047 6.335275 3.522321 6.982944 2.018934 3.545972 2.201476 3.657305 4.293988 3.174635 0.000000 2.856041 5.035669 7.256268 8.307723 2.723372 4.480063 2.492841 4.104900 2.198816 2.731978 5.049235 3.437288 3.610017 4.948732 1.089304 6.380971 3.898474 6.381857 2.145891 7.044523 3.430242 3.545128 2.028542 3.624483 2.162116 3.321629 4.441059 4.806870 0.000000 9.000843 2.825008 4.617694 2.625587 4.677438 9.017231 5.959035 3.502571 5.070884 6.754868 2.154928 4.468411 8.110081 3.954110 6.480712 1.095742 5.496596 3.539172 7.201224 2.186131 6.818088 5.925529 6.681980 6.336410 7.074522 8.631358 8.056355 5.042988 7.163736 0.000000 4.957854 2.830693 8.574793 7.846057 4.666903 9.020804 5.929246 5.098756 3.456068 6.742342 4.474507 2.169636 8.121354 6.480758 3.905389 5.474269 1.095019 7.316404 3.402851 6.870326 2.167617 6.653134 5.879739 7.038690 6.336889 8.094548 8.677972 7.173934 4.993395 5.453704 0.000000 2.937019 4.927401 9.979238 9.819846 5.397462 8.649667 6.204847 6.340803 3.973720 6.761145 6.239594 3.450939 7.899139 7.671249 3.453064 7.455877 2.183995 8.799481 2.184902 8.710569 1.092180 7.137665 5.826617 7.328746 6.076638 7.632350 8.680401 8.071687 4.325336 7.664948 2.513401 0.000000 6.202100 8.257691 7.336169 9.427364 5.287318 1.023237 4.221238 6.077584 5.750613 2.803570 7.428406 7.087312 2.117424 5.937315 5.211044 8.378400 7.819805 7.114038 6.185808 8.337920 7.449484 4.732469 4.412113 3.131662 2.604483 2.533702 2.990940 5.131526 4.266247 9.379427 8.866387 8.263078 0.000000 7.607647 9.016256 7.004769 9.452415 5.908030 1.022074 4.641394 6.497620 6.678362 3.381172 7.941271 8.057084 2.121351 6.027920 6.346420 8.745528 8.963200 7.050613 7.473745 8.450637 8.729883 4.764706 4.911413 3.538542 3.708698 2.667263 2.351718 5.036306 5.397788 9.810014 10.007055 9.616259 1.704183 0.000000 0.3360886 0.1719463 0.1160192 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= 237 237 237 237 238 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 64739 LenC2= 10985 LenP2D= 34513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.86D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1695.51648454912 -1695.00078422540 0.515700323715 -1693.94533657983 1.055447645573 -1693.71518463651 0.230151943319 -1696.00408443218 -2.288899795665 -1696.02759683653 -0.023512404352 -1696.12126214140 -0.093665304874 -1696.13701931147 -0.015757170068 -1696.14359867107 -0.006579359596 -1696.14424584343 -0.000647172365 -1696.14429709562 -0.000051252185 -1696.14431589319 -0.000018797570 -1696.14443272657 -0.000116833387 -1696.14442301575 0.000009710820 -1696.14443367617 -0.000010660412 -1696.14443380415 -0.000000127988 -1696.14443395166 -0.000000147500 -1696.14443399855 -0.000000046896 -1696.14443400168 -0.000000003127 -1696.14443400190 -0.000000000223 -1696.14443400192 -0.000000000023 -1696.14443400193 -0.000000000010 -1696.14443400 22 1.691267739276e+03 -7.717097668634e+03 2.466646010822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61932377e+00 -7.87745666e-02 1.02117481e+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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038437544 0.018131154 -0.009237413 0.010408064 -0.029392162 0.014022018 -0.045188096 0.054256698 -0.009530915 -0.063165513 -0.024758785 -0.019030256 0.012449916 -0.015500917 0.010021173 -0.002105217 0.005187671 -0.009546434 -0.011048006 0.013044257 -0.004733315 0.024022357 -0.005713805 0.000922797 -0.004475488 0.001804748 -0.001904820 0.001465253 0.015806461 -0.008472919 0.008795000 0.013291661 -0.004609336 0.009211915 -0.008903330 -0.002816323 -0.000701841 -0.007208131 0.009089769 -0.032855335 0.016074208 0.000392865 0.005842057 0.011621155 0.003519151 -0.030127747 0.004762797 -0.005031121 -0.005283884 -0.002626312 0.001655808 0.054765792 -0.020249028 0.014548475 -0.033323490 -0.006446617 0.009748939 0.047035095 -0.008390564 0.014941308 0.009677284 -0.016638743 -0.003550046 -0.007565439 -0.000792560 0.001092579 0.005727284 -0.007031183 -0.001439522 -0.007293176 0.000969472 -0.001098850 0.006874570 -0.005067665 -0.003403454 0.010361917 -0.006681210 0.013247462 -0.004981731 0.002322937 0.005051493 0.004383741 0.007038698 -0.000389738 -0.002729021 0.005343605 0.000129801 0.000297222 -0.006156354 -0.001409051 -0.003287080 -0.003933854 0.000016419 0.004530991 -0.002132691 -0.001495906 0.002984011 -0.004636445 -0.011895362 -0.003138947 0.012604834 0.001194724 0.063165513 0.016286455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1696.17596025952 -1696.17597909453 -0.000018835005 -1696.17597904095 0.000000053582 -1696.17597908348 -0.000000042534 -1696.17597917157 -0.000000088086 -1696.17597918403 -0.000000012460 -1696.17597918474 -0.000000000713 -1696.17597918476 -0.000000000026 -1696.17597918483 -0.000000000065 -1696.17597918484 -0.000000000014 -1696.17597918 10 1.689814631182e+03 -7.648460065885e+03 2.433197570175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 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 -100.727260 -88.149648 -18.761656 -18.753600 -14.096342 -13.988129 -10.006568 -10.005302 -9.997281 -9.993262 -9.991196 -9.986280 -9.983026 -9.971271 -9.953918 -9.952500 -9.948291 -9.945861 -9.934064 -9.924100 -9.921794 -9.206240 -7.751503 -7.032110 -7.018206 -7.017869 -5.774274 -5.769031 -5.761542 -0.958608 -0.936766 -0.933239 -0.842719 -0.819374 -0.814852 -0.800866 -0.751904 -0.736356 -0.731453 -0.696868 -0.683927 -0.653731 -0.624979 -0.601442 -0.587479 -0.571086 -0.561971 -0.525129 -0.519683 -0.500001 -0.470590 -0.467481 -0.456885 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-0.06147 0.00275 0.00097 -0.00140 -0.00793 -0.00437 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97474 1.01007 1.08944 0.93071 1.78499 1.79994 1.80250 0.22867 0.22744 0.22780 0.69758 0.88853 0.91505 0.61926 0.90221 0.97596 0.74107 1.22728 0.97877 1.00582 1.09193 0.87423 1.78954 1.79679 1.80875 0.21155 0.21077 0.20913 0.59492 0.68424 0.83271 0.27150 0.51872 0.86259 1.13258 0.85908 0.98224 0.86949 1.22023 1.17645 0.94935 0.33147 0.31517 0.34463 1.13259 0.85907 0.98419 0.86698 1.07750 1.33480 0.93140 0.22912 0.42061 0.33404 1.15915 0.83105 0.81476 0.76288 0.95633 0.98806 1.13285 0.02551 0.16418 0.38600 1.15925 0.83128 0.82752 0.75487 1.11584 0.94378 1.03101 0.38839 0.19512 0.32491 1.17430 0.81418 0.73080 0.69458 0.96762 0.76519 0.90563 0.26538 0.03944 0.13450 1.17440 0.81395 0.76529 0.32238 0.83918 0.92056 0.80473 -0.04534 -0.39330 0.18648 1.17433 0.81401 0.76104 0.29464 0.86836 0.88901 0.82837 -0.15873 -0.22450 0.17842 1.17429 0.81418 0.72667 0.61288 0.93453 0.85356 0.87596 0.21941 0.03062 0.11660 1.17444 0.81380 0.74614 0.68769 0.92188 0.85257 0.79555 0.08576 -0.05694 0.27187 1.17432 0.81393 0.73525 0.69247 0.86133 0.90212 0.84482 0.06075 0.02610 0.27234 1.17434 0.81433 0.72898 0.62097 0.93333 0.83692 0.84903 0.23624 0.08249 0.10794 1.17428 0.81400 0.74369 0.56114 0.89778 0.93117 0.82136 0.07378 0.16577 0.27860 1.17428 0.81401 0.74776 0.51646 0.88748 0.94797 0.81143 -0.07454 0.16408 0.24418 1.17434 0.81399 0.74945 0.57459 0.89827 0.94283 0.78772 0.00340 0.19957 0.21812 1.17436 0.81407 0.75351 0.53866 0.90128 0.94355 0.77423 -0.03322 0.16414 0.21891 1.17457 0.81380 0.78537 0.38331 0.89638 0.88110 0.71277 0.11519 0.04646 0.18071 1.17448 0.81390 0.74406 0.70657 0.78593 0.92275 0.82959 -0.05091 -0.00350 0.24377 1.17459 0.81383 0.79056 0.37064 0.86328 0.91761 0.70309 0.04511 0.07978 0.17574 1.17436 0.81410 0.75281 0.53100 0.93362 0.90398 0.78585 0.11293 0.03118 0.22452 0.51287 0.22705 0.51493 0.23335 0.51090 0.22733 0.51442 0.27032 0.51423 0.30354 0.51533 0.26840 0.51219 0.21621 0.51333 0.21135 0.50736 0.22287 0.51194 0.23399 0.50980 0.22110 0.50170 0.23121 0.50126 0.21049 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 Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042769 0.289669 -0.180697 -0.170312 -0.220769 -0.571970 -0.491619 0.611667 0.575067 -0.358704 -0.292760 -0.383418 -0.384569 -0.461563 -0.233114 -0.362279 -0.249497 0.010341 -0.166650 0.065785 -0.264345 0.260078 0.251715 0.261768 0.215260 0.182238 0.216267 0.271593 0.275313 0.269763 0.254070 0.269099 0.267089 0.288251 0.00000 3.64868433e+00 -8.21047899e-03 5.42251171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2740 -0.0209 1.3783 9.3759 -184.3138 -114.8296 -138.6333 8.3782 -3.2365 5.1072 -38.3882 31.0960 7.2922 8.3782 -3.2365 5.1072 107.4102 77.3321 -11.2839 36.6476 -14.5554 -2.7302 -49.2396 16.5173 0.9874 0.5085 -8681.8156 -3168.6750 -279.4435 57.8570 -19.5373 181.5623 49.2187 68.2150 -0.4397 -1746.4119 -1226.6084 -734.7798 -23.1210 -39.7876 32.0296 0 -1696.1759792 5.47E-9 2.245E-5 -28.5406911,23.1191107,5.4215804,6.2290006,-2.4062322,3.7970514 C01 [X(C15H13Cl1N2O2S1)] 3.6486843 -0.0082105 0.5422512 @ -0.000027833 -0.000009606 0.000001733 -0.000008741 0.000015507 -0.000005642 0.000011085 0.000008608 -0.000003568 -0.000007193 -0.000014811 -0.000014507 0.000025392 -0.000013923 -0.000009582 0.000000884 -0.000001225 0.000032420 -0.000018799 0.000017504 -0.000045236 -0.000028713 0.000049923 0.000013505 0.000038759 0.000006801 0.000009604 0.000003637 0.000044445 0.000057145 0.000031328 -0.000068922 -0.000005830 -0.000004082 -0.000029552 0.000008834 -0.000008116 -0.000007803 -0.000068088 0.000054936 -0.000005488 -0.000004442 -0.000048237 -0.000001847 -0.000006511 0.000001744 0.000022459 -0.000000426 0.000007658 -0.000000213 -0.000002542 -0.000030122 0.000024265 0.000000438 0.000076791 0.000037235 0.000000833 -0.000027365 -0.000022396 -0.000005710 -0.000022107 -0.000017951 0.000006917 -0.000008868 0.000002366 0.000010458 0.000001115 -0.000010511 0.000010610 -0.000018167 -0.000010843 -0.000015229 0.000024712 -0.000012332 -0.000015145 0.000010610 -0.000005949 0.000036868 -0.000011278 0.000006921 0.000012369 -0.000015905 0.000013207 0.000013062 0.000002392 0.000009469 0.000006804 -0.000006773 -0.000011774 -0.000000391 -0.000001756 -0.000005297 0.000008372 0.000010424 -0.000006045 0.000003271 0.000000396 -0.000012076 -0.000022461 -0.000007809 0.000009853 -0.000007934 307.69069999999977 AuxInfo=1/0/N:10,21,17,13,7,15,14,16,19,9,8,18,20,12,11,1,6,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClSO1O1NNCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s3s14;s1s15;s4s16s18;s17s19;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000125595 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.69069999999977 0 1 AuxInfo=1/0/N:10,21,17,13,7,15,14,16,19,9,8,18,20,12,11,1,6,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClSO1O1NNCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s3s14;s1s15;s4s16s18;s17s19;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16637.inp" -scrdir="/scratch/" chk=000125595-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 000125595 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000100 0.000026 0.019364 0.004962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.714222e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.2718813025 252 580 252 83 83 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 34 34 34 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 0 307.69069999999977 AuxInfo=1/0/N:10,21,17,13,7,15,14,16,19,9,8,18,20,12,11,1,6,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClSO1O1NNCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s3s14;s1s15;s4s16s18;s17s19;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414433 0.000000 9.963546 5.977441 0.000000 10.626067 5.099742 2.866861 0.000000 5.238372 3.182741 4.834052 5.640219 0.000000 6.744778 8.104949 6.589743 8.854666 5.032891 0.000000 5.319259 4.650969 5.006614 6.476240 1.492889 3.848288 0.000000 6.552034 2.880083 3.669926 4.227224 1.413528 5.687701 2.479291 0.000000 4.116593 2.842160 6.139721 6.553981 1.424147 5.732337 2.492034 2.521624 0.000000 5.485086 5.649343 5.227747 7.009344 2.559249 2.475293 1.547894 3.330105 3.359861 0.000000 7.096714 1.810930 4.172525 3.647291 2.524656 7.105093 3.856771 1.484353 3.029669 4.732088 0.000000 4.607003 1.811884 6.650087 6.437459 2.500060 7.097688 3.819345 3.035663 1.424547 4.711756 2.808838 0.000000 6.174440 7.078558 5.922185 8.092019 3.909252 1.469841 2.554105 4.655385 4.710829 1.546001 6.116540 6.112887 0.000000 7.611664 4.141978 2.387320 3.733791 2.446985 5.358906 2.828912 1.393313 3.769990 3.355521 2.460151 4.422542 4.421644 0.000000 2.773622 4.137362 7.243688 7.914569 2.471094 5.396805 2.840751 3.784921 1.427477 3.372958 4.446327 2.433863 4.491959 4.870260 0.000000 8.451633 2.715557 3.725272 2.393879 3.785061 7.973693 4.974070 2.503229 4.400910 5.740321 1.376275 4.085735 7.057958 2.858382 5.810837 0.000000 4.088442 2.745793 8.043238 7.677418 3.788836 7.981402 4.952457 4.440996 2.472555 5.733860 4.117482 1.412213 7.077476 5.821987 2.810445 5.297381 0.000000 8.984657 4.705630 1.272456 2.460794 3.810457 6.476679 4.278299 2.520949 5.033443 4.709167 2.900082 5.428529 5.670077 1.458983 6.232747 2.553697 6.816368 0.000000 1.820537 4.594167 8.523430 8.928768 3.752617 6.525875 4.234705 4.963100 2.454224 4.696886 5.344704 2.786617 5.740766 6.151792 1.401380 6.692987 2.404817 7.453588 0.000000 9.391663 4.120138 2.452007 1.267864 4.372456 7.797776 5.238023 2.959389 5.314391 5.826889 2.497290 5.296738 6.968079 2.564352 6.664409 1.467603 6.593545 1.541994 7.712328 0.000000 2.790893 4.081099 8.911463 8.862775 4.305357 7.757258 5.146771 5.267554 2.881552 5.755298 5.252367 2.456881 6.944705 6.589845 2.463655 6.516000 1.407791 7.742713 1.407153 7.720603 0.000000 6.337082 5.013154 4.403069 6.104670 2.104870 4.143038 1.103808 2.573781 3.335179 2.187591 3.974377 4.515682 2.773514 2.499786 3.863176 4.896708 5.745919 3.825495 5.236604 4.928974 6.071487 0.000000 4.685743 5.010298 6.025592 7.408842 2.110652 4.160266 1.103886 3.330538 2.588420 2.194841 4.555120 3.929572 2.811018 3.849816 2.514309 5.764919 4.857259 5.283502 3.797272 6.163129 4.829919 1.763215 0.000000 6.316371 5.661089 4.456380 6.318131 2.822542 2.696219 2.202183 3.132178 3.793389 1.103569 4.490927 4.991397 2.164641 2.854537 4.084700 5.303929 6.109598 4.037238 5.392923 5.207843 6.306423 2.572754 3.115573 0.000000 4.660450 5.682174 6.075058 7.606563 2.839065 2.700190 2.192551 3.796020 3.174204 1.107576 5.034995 4.490395 2.180136 4.101313 2.853129 6.138216 5.304765 5.453278 4.021913 6.408724 5.140040 3.104959 2.548516 1.768231 0.000000 5.677199 7.304727 6.759913 8.821457 4.158565 2.180909 2.733177 5.129008 4.757395 2.183553 6.555307 6.180217 1.119638 5.094559 4.304781 7.608942 7.020933 6.421529 5.449973 7.653660 6.734188 3.016886 2.527405 3.086734 2.570258 0.000000 7.114141 7.320419 5.361438 7.748146 4.188156 2.094026 2.809342 4.689857 5.222583 2.175286 6.173427 6.581656 1.107215 4.182498 5.229695 6.973299 7.671055 5.287887 6.548456 6.695162 7.682233 2.574725 3.189593 2.484975 3.088612 1.783922 0.000000 7.606829 5.051065 2.570508 4.592094 2.720844 4.449133 2.497211 2.176828 4.118533 2.732118 3.475054 5.038966 3.537263 1.090903 4.970708 3.947427 6.401725 2.146047 6.335274 3.522321 6.982944 2.018934 3.545971 2.201476 3.657305 4.293988 3.174634 0.000000 2.856040 5.035668 7.256268 8.307724 2.723372 4.480064 2.492841 4.104900 2.198816 2.731978 5.049235 3.437288 3.610018 4.948732 1.089304 6.380971 3.898474 6.381856 2.145890 7.044523 3.430241 3.545128 2.028542 3.624484 2.162116 3.321630 4.441059 4.806870 0.000000 9.000843 2.825008 4.617694 2.625588 4.677438 9.017231 5.959035 3.502572 5.070884 6.754868 2.154927 4.468411 8.110081 3.954110 6.480712 1.095742 5.496596 3.539172 7.201223 2.186131 6.818088 5.925530 6.681979 6.336410 7.074522 8.631359 8.056355 5.042989 7.163736 0.000000 4.957854 2.830693 8.574793 7.846058 4.666903 9.020803 5.929246 5.098756 3.456068 6.742341 4.474507 2.169636 8.121353 6.480758 3.905389 5.474268 1.095019 7.316404 3.402851 6.870326 2.167617 6.653134 5.879739 7.038690 6.336889 8.094548 8.677972 7.173934 4.993395 5.453704 0.000000 2.937020 4.927401 9.979239 9.819847 5.397462 8.649668 6.204847 6.340803 3.973721 6.761146 6.239594 3.450940 7.899140 7.671250 3.453065 7.455877 2.183995 8.799481 2.184903 8.710570 1.092181 7.137666 5.826617 7.328746 6.076639 7.632350 8.680402 8.071688 4.325337 7.664948 2.513402 0.000000 6.202100 8.257691 7.336170 9.427365 5.287318 1.023237 4.221238 6.077584 5.750613 2.803570 7.428407 7.087313 2.117424 5.937315 5.211044 8.378400 7.819806 7.114037 6.185808 8.337920 7.449484 4.732470 4.412114 3.131662 2.604483 2.533703 2.990941 5.131526 4.266247 9.379428 8.866387 8.263079 0.000000 7.607647 9.016256 7.004769 9.452415 5.908030 1.022074 4.641393 6.497619 6.678361 3.381172 7.941271 8.057084 2.121351 6.027919 6.346419 8.745527 8.963200 7.050612 7.473744 8.450636 8.729883 4.764706 4.911413 3.538541 3.708698 2.667263 2.351718 5.036305 5.397788 9.810013 10.007054 9.616260 1.704183 0.000000 C15H13ClN2O2S 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 0 307.69069999999977 AuxInfo=1/0/N:10,21,17,13,7,15,14,16,19,9,8,18,20,12,11,1,6,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClSO1O1NNCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s3s14;s1s15;s4s16s18;s17s19;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3360886 0.1719463 0.1160192 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= 12880 NPrTT= 64739 LenC2= 10985 LenP2D= 34513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.86D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1695.52408719408 -1694.34957494393 1.174512250142 -1694.21870606855 0.130868875379 -1689.14179408880 5.076911979759 -1695.95102830233 -6.809234213534 -1696.12660271055 -0.175574408219 -1696.15026025919 -0.023657548636 -1696.17160078744 -0.021340528255 -1696.17412609290 -0.002525305459 -1696.17486998438 -0.000743891483 -1696.17521981840 -0.000349834019 -1696.17546426338 -0.000244444980 -1696.17562759971 -0.000163336331 -1696.17567414907 -0.000046549360 -1696.17567949540 -0.000005346329 -1696.17598963852 -0.000310143114 -1696.17598997526 -0.000000336745 -1696.17598913674 0.000000838524 -1696.17599004178 -0.000000905046 -1696.17599012408 -0.000000082297 -1696.17599012463 -0.000000000546 -1696.17599012483 -0.000000000210 -1696.17599012494 -0.000000000108 -1696.17599012493 0.000000000011 -1696.17599012 24 1.689814578528e+03 -7.648459946686e+03 2.433197496731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226653. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.09D+03 4.19D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.48D+03 9.48D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.90D+00 2.28D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.71D-03 5.28D-03. 83 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.61D-06 1.16D-04. 18 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.20D-10 1.49D-06. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.05D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.56D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.284 -21.974 240.963 3.805 5.682 97.239 1133.820 -166.027 504.207 39.131 11.468 161.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3217.900S Sun Jul 2 07:42:46 2017 -100.72726 -88.14965 -18.76166 -18.75360 -14.09634 -13.98813 -10.00657 -10.00530 -9.99728 -9.99326 -9.99120 -9.98628 -9.98303 -9.97127 -9.95392 -9.95250 -9.94829 -9.94586 -9.93406 -9.92410 -9.92179 -9.20624 -7.75150 -7.03211 -7.01821 -7.01787 -5.77427 -5.76903 -5.76154 -0.95861 -0.93677 -0.93324 -0.84272 -0.81937 -0.81485 -0.80087 -0.75191 -0.73636 -0.73145 -0.69687 -0.68393 -0.65373 -0.62498 -0.60144 -0.58748 -0.57109 -0.56197 -0.52513 -0.51968 -0.50000 -0.47059 -0.46748 -0.45689 -0.45136 -0.44801 -0.43148 -0.42777 -0.42605 -0.41370 -0.40511 -0.39543 -0.38972 -0.37874 -0.37444 -0.37082 -0.36622 -0.35599 -0.35271 -0.34863 -0.34318 -0.32834 -0.32700 -0.32366 -0.32043 -0.30994 -0.29323 -0.27550 -0.25920 -0.22445 -0.21919 -0.21188 -0.19169 -0.19053 -0.15067 -0.07999 -0.07972 -0.04628 -0.04276 -0.03333 -0.02552 -0.00478 0.04171 0.04398 0.05809 0.07202 0.07677 0.08246 0.09089 0.09818 0.11089 0.11708 0.12137 0.12359 0.12808 0.13520 0.13726 0.15501 0.15585 0.16466 0.17290 0.17823 0.18669 0.19022 0.19451 0.20601 0.21170 0.22044 0.22854 0.24044 0.24621 0.25707 0.25810 0.26358 0.27289 0.28090 0.29331 0.29693 0.30212 0.30760 0.31472 0.31809 0.32686 0.32979 0.33271 0.33684 0.34224 0.34803 0.35376 0.35977 0.36449 0.36906 0.37234 0.37870 0.38479 0.38987 0.39224 0.39867 0.41077 0.41574 0.42094 0.43284 0.44384 0.44864 0.45509 0.46366 0.47541 0.47906 0.48815 0.49080 0.50882 0.51345 0.52607 0.52785 0.54247 0.56715 0.57595 0.57785 0.58415 0.60102 0.61122 0.63466 0.63788 0.64833 0.66314 0.66980 0.69448 0.70207 0.71660 0.72424 0.73039 0.75008 0.76312 0.77338 0.78776 0.81987 0.83259 0.84689 0.85638 0.86957 0.88944 0.90892 0.92388 0.92689 0.94014 0.94788 0.95362 0.96499 0.97771 0.98798 1.00771 1.01372 1.03440 1.03879 1.04429 1.06522 1.09642 1.10086 1.11724 1.12867 1.14228 1.15173 1.18046 1.21124 1.24935 1.28763 1.31438 1.33478 1.36965 1.42381 1.46689 1.57721 1.67416 1.72147 5.07090 5.11923 5.25540 5.85190 5.88535 5.88966 7.49578 8.80670 22.23508 22.28414 22.48292 22.49653 22.52900 22.53810 22.54962 22.56844 22.59028 22.63900 22.64530 22.65776 22.67375 22.72975 22.74902 31.45118 31.51043 41.53920 41.55981 191.77140 217.71013 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 Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042782 0.289650 -0.180699 -0.170314 -0.220787 -0.571960 -0.491674 0.611686 0.575039 -0.358685 -0.292754 -0.383371 -0.384590 -0.461569 -0.233105 -0.362287 -0.249516 0.010349 -0.166631 0.065784 -0.264337 0.260096 0.251727 0.261768 0.215260 0.182239 0.216273 0.271602 0.275316 0.269764 0.254074 0.269098 0.267087 0.288249 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 Cl S O O N N C C C C C C C C C C C C C C C -0.042782 0.289650 -0.180699 -0.170314 -0.220787 -0.016624 0.020149 0.611686 0.575039 0.118343 -0.292754 -0.383371 0.013922 -0.189967 0.042211 -0.092523 0.004557 0.010349 -0.166631 0.065784 0.004761 0.00000 3.63655551e+00 3.37995831e-02 6.17284924e-01 4.13284081e+02 -2.19736661e+01 2.40963223e+02 3.80510672e+00 5.68222029e+00 9.72388323e+01 -1.7186 0.0011 0.0018 0.0024 7.6943 9.1739 25.2471 28.5893 38.4950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1593 28.5796 38.3220 65.2726 80.3872 85.5403 127.4179 134.6585 146.2746 169.4178 188.4934 210.4404 220.0502 260.3667 270.0905 288.9047 331.4512 334.3725 344.6179 362.6937 405.1561 416.7331 438.4657 450.0597 467.8290 482.9315 503.6995 545.7868 549.2679 572.9663 582.0757 627.9673 661.5419 670.5999 681.4493 703.2069 714.9224 757.8117 766.6135 784.1288 802.5372 842.4451 846.5788 852.4594 879.9511 899.9979 938.7839 970.4495 999.8992 1003.0481 1037.7921 1071.6001 1079.3193 1104.5208 1115.5042 1141.1756 1163.0686 1169.7504 1216.1243 1233.0272 1247.9093 1277.4700 1280.7780 1293.4848 1298.3525 1307.9386 1342.1945 1361.1584 1369.6012 1391.6732 1395.0663 1410.9787 1466.3002 1483.1974 1494.0848 1517.6924 1532.9305 1537.2614 1561.4884 1565.5314 1572.7909 1602.7929 1643.8990 2855.7420 2996.7907 3017.0793 3023.1342 3061.6146 3082.5678 3145.7595 3147.8765 3187.4521 3191.0747 3207.6556 3482.8575 3612.4254 6.7853 5.3384 7.7787 5.1288 2.0537 9.5647 8.0504 9.1637 4.5182 2.6631 4.0002 1.5320 3.7155 5.8412 6.8992 8.1998 7.5805 10.3746 10.7095 12.4684 3.4150 3.9015 4.7011 3.6192 4.5518 3.8605 5.1723 1.7319 3.4904 6.1908 5.6747 7.8765 6.9610 8.0403 5.6621 4.7374 4.3861 1.8445 1.4919 2.3913 1.3364 1.6740 1.5210 1.4730 2.2156 2.5991 1.3474 1.9390 3.6769 5.0042 4.8147 5.3637 2.2312 2.0539 2.9570 1.4962 1.6774 3.4004 2.5370 1.5445 1.4020 1.3179 1.5609 1.8276 1.3713 1.2941 2.0139 2.0505 2.0431 2.5334 1.9807 3.8203 2.5387 1.0821 1.1013 1.2750 4.4443 6.4964 10.9847 7.1917 7.6735 7.4932 1.0949 1.0718 1.0679 1.0793 1.0658 1.0987 1.1024 1.0922 1.0905 1.0962 1.0901 1.0910 1.0451 1.0988 0.0025 0.0026 0.0067 0.0129 0.0078 0.0412 0.0770 0.0979 0.0570 0.0450 0.0837 0.0400 0.1060 0.2333 0.2965 0.4032 0.4907 0.6834 0.7494 0.9664 0.3303 0.3992 0.5325 0.4319 0.5870 0.5305 0.7732 0.3040 0.6204 1.1974 1.1328 1.8300 1.7949 2.1303 1.5492 1.3803 1.3208 0.6241 0.5166 0.8663 0.5071 0.7000 0.6423 0.6307 1.0108 1.2404 0.6996 1.0759 2.1659 2.9664 3.0552 3.6290 1.5314 1.4763 2.1679 1.1480 1.3369 2.7414 2.2107 1.3835 1.2864 1.2672 1.5086 1.8015 1.3620 1.3043 2.1376 2.2384 2.2580 2.8908 2.2712 4.4811 3.2160 1.4026 1.4484 1.7303 6.1532 9.0453 15.7803 10.3850 11.1837 11.3415 1.7433 5.1498 5.6507 5.7885 5.7389 6.0677 6.1718 6.3683 6.3664 6.5619 6.5402 6.6140 7.4694 8.4486 2.1679 0.5342 0.5217 0.5083 2.1391 0.6852 1.1564 3.4791 2.6559 9.9883 3.2169 36.6957 6.2449 2.2367 0.7012 0.4204 0.1600 5.9662 0.2385 0.9293 2.9336 25.1109 5.1663 7.4211 5.6810 9.5979 7.2701 135.2520 85.4135 2.2718 3.1226 6.8393 3.5062 1.3336 6.6898 1.7316 3.0013 1.7395 3.7848 5.4277 41.1712 23.8155 68.3411 32.3388 2.6652 64.9844 0.0201 0.3182 3.4519 14.0986 13.1913 10.7950 13.3609 39.8403 31.4834 14.6916 9.0773 6.4956 25.3185 17.9756 7.7577 13.1590 0.8441 124.7683 49.9620 8.3698 1.2914 56.1408 34.1212 12.3735 21.9970 75.7925 74.1356 4.2381 8.6179 41.0707 574.5111 305.5208 53.1807 8.8320 32.1266 32.4422 42.4212 110.0538 4.6027 15.6651 43.4519 0.6185 21.4524 0.2721 2.2077 0.3275 2.9788 0.3682 1.4663 2.7730 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.06 0.17 0.00 0.00 -0.19 -0.06 -0.04 0.07 -0.06 -0.07 0.22 -0.04 0.01 -0.04 0.25 -0.07 -0.11 -0.05 0.01 -0.04 -0.04 -0.01 -0.03 -0.02 0.02 -0.03 -0.01 -0.01 -0.06 -0.03 -0.01 -0.03 -0.01 0.03 -0.09 0.22 -0.04 -0.08 -0.05 -0.02 -0.01 -0.02 0.03 0.04 -0.03 -0.03 0.04 0.01 0.05 -0.09 -0.05 -0.04 0.05 -0.01 0.05 0.06 -0.05 -0.05 0.12 0.01 0.06 -0.01 -0.06 0.02 -0.07 -0.06 0.02 -0.02 -0.06 0.10 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