Gaussian 09 GINC-KIMIK2025 CBGUSER 000245547 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.02519999999987 0 1 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32316.inp" -scrdir="/scratch/" chk=000245547.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245547 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 15 15 16 11 14 7 13 13 6 10 24 13 26 8 9 17 18 19 20 21 22 23 11 12 15 14 25 16 16 27 28 1.7194 1.7258 1.4926 1.366 1.21 1.4067 1.4389 1.0422 1.4299 1.0329 1.5158 1.517 1.1124 1.0963 1.1016 1.0973 1.0964 1.0987 1.0987 1.4146 1.4075 1.3954 1.395 1.0896 1.3959 1.3977 1.0928 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 10 5 5 13 3 3 3 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 5 5 11 1 1 10 10 10 14 3 3 4 2 2 12 11 11 16 14 14 15 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 10 24 24 13 26 26 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 12 12 10 15 15 14 25 25 4 6 6 12 16 16 16 27 27 15 28 28 117.3463 118.636 108.9849 113.5485 119.6103 112.4821 117.0279 107.9115 101.7299 106.6311 114.61 112.1604 112.8151 111.5692 111.0383 112.0181 107.3287 107.5052 107.1335 111.2256 111.3345 111.713 107.995 107.7183 106.6348 118.8984 122.3214 118.4808 120.1352 118.3324 121.532 118.9307 121.4171 119.6522 125.9107 107.7591 126.1535 118.4666 118.7667 122.7666 119.9006 119.9711 120.1281 118.3874 120.9255 120.687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 10 10 24 24 6 6 24 24 5 5 26 26 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 5 5 12 12 5 5 11 11 1 1 10 10 10 10 25 25 2 2 12 12 11 11 27 27 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 13 13 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 8 9 17 4 6 13 26 13 26 11 12 11 12 3 4 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 14 25 14 25 16 27 16 27 2 16 2 16 15 28 15 28 14 28 14 28 76.4875 -162.5755 -44.1941 -5.1948 170.2027 -66.1107 77.1028 65.898 -150.8886 166.886 -19.4965 36.9224 -149.4601 157.8447 -26.7721 16.2459 -168.3709 173.2724 -67.0445 52.6921 60.75 -179.567 -59.8304 -69.5714 50.1117 169.8483 179.1516 58.6545 -60.4454 -64.7065 174.7964 55.6965 65.2937 -55.2033 -174.3032 -6.4061 173.3439 179.7291 -0.5208 -173.2155 6.7835 0.4275 -179.5735 -179.9244 -0.0712 0.3212 -179.8257 179.9373 -0.1514 -0.0617 179.8495 179.8576 -0.0658 -0.0534 -179.9768 -0.0293 179.8943 -179.8823 0.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7188 LenP2D= 22881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.45D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00527 0.00541 0.00660 0.00937 0.01199 0.01301 0.01473 0.01731 0.01959 0.01983 0.02042 0.02079 0.02115 0.02129 0.02139 0.02141 0.02150 0.04148 0.05128 0.05655 0.05673 0.05798 0.05824 0.06784 0.07925 0.14860 0.15336 0.15883 0.15986 0.15993 0.16000 0.16001 0.16007 0.16021 0.16108 0.16141 0.17659 0.19213 0.20733 0.22125 0.22393 0.23310 0.23878 0.24692 0.24946 0.24997 0.25078 0.25900 0.26860 0.29502 0.30726 0.31903 0.32394 0.33236 0.33524 0.33779 0.33870 0.33872 0.34048 0.34187 0.34403 0.34496 0.34877 0.34940 0.40604 0.40954 0.41076 0.41556 0.41965 0.42481 0.44578 0.45324 0.45995 0.46246 0.48193 0.52682 0.97901 RFO step: Lambda=-7.18688573D-07. 1 2 3 0.00200527 0.00000339 0.00000000 0.00001132 0.00001122 0.00001122 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 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 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 3.46302 3.44798 2.85306 2.64007 2.36530 2.62199 2.65538 1.93440 2.64579 1.93113 2.89921 2.89054 2.09009 2.08896 2.08460 2.08721 2.08799 2.08496 2.08677 2.68688 2.68532 2.64925 2.65274 2.06440 2.66037 2.67406 2.06673 2.06381 2.02609 2.11306 2.04669 2.05491 2.12110 2.07617 2.08326 1.89943 1.83592 1.86298 1.99371 1.92037 1.94454 1.91802 1.93346 1.93067 1.88551 1.89059 1.90450 1.91621 1.93613 1.93327 1.89263 1.89063 1.89386 2.09931 2.12850 2.05486 2.06809 2.08030 2.13476 2.08158 2.08725 2.11433 2.20885 1.88086 2.19336 2.06260 2.07285 2.14773 2.09225 2.09234 2.09860 2.05519 2.11738 2.11060 1.44308 -2.69660 -0.62887 0.03258 -3.12446 -1.48583 1.73447 1.25776 -1.80513 2.98937 -0.18756 0.24758 -2.92935 -3.11952 0.00679 -0.05695 3.06936 3.12360 -1.07738 1.03685 1.07812 -3.12286 -1.00863 -1.12401 0.95820 3.07242 3.11528 1.02371 -1.08063 -1.08623 3.10538 1.00105 1.10322 -0.98835 -3.09268 -0.04169 3.10922 3.13378 0.00150 -3.10480 0.04489 0.00232 -3.13118 -3.13712 0.00430 -0.00491 3.13651 3.14071 -0.00285 -0.00911 3.13052 3.13911 0.00060 -0.00050 -3.13901 0.00431 -3.14036 -3.13711 0.00141 -0.00002 0.00003 0.00000 0.00016 0.00043 0.00009 0.00010 -0.00003 -0.00015 0.00001 0.00012 0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00006 0.00001 0.00000 -0.00014 0.00006 -0.00009 0.00004 -0.00002 0.00001 0.00002 0.00011 -0.00007 -0.00002 -0.00004 0.00000 0.00002 -0.00008 -0.00001 0.00000 0.00004 0.00001 0.00003 -0.00008 -0.00001 -0.00002 0.00004 0.00004 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00006 0.00007 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00005 0.00004 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00026 -0.00018 0.00014 0.00018 0.00007 -0.00017 -0.00009 -0.00020 -0.00003 -0.00007 0.00004 0.00023 0.00004 0.00000 -0.00006 0.00011 0.00001 -0.00005 0.00007 0.00002 -0.00018 0.00007 0.00003 0.00005 0.00015 -0.00019 0.00005 0.00005 -0.00020 -0.00049 -0.00014 0.00035 -0.00024 0.00030 -0.00023 0.00028 0.00017 0.00004 -0.00019 -0.00014 -0.00011 -0.00042 0.00008 -0.00004 0.00015 0.00002 0.00021 -0.00006 -0.00010 -0.00006 0.00006 0.00004 0.00013 -0.00011 -0.00013 0.00023 0.00011 0.00024 -0.00035 0.00012 -0.00029 0.00017 0.00003 0.00015 -0.00018 0.00017 0.00015 -0.00032 0.00017 -0.00008 -0.00008 0.00016 -0.00003 -0.00013 -0.00121 -0.00118 -0.00121 0.00110 0.00128 -0.00066 -0.00119 -0.00116 -0.00169 0.00098 0.00081 0.00161 0.00144 0.00043 0.00061 0.00102 0.00119 0.00008 0.00006 0.00035 -0.00021 -0.00023 0.00006 0.00021 0.00018 0.00047 0.00038 0.00040 0.00035 0.00073 0.00075 0.00070 0.00029 0.00032 0.00027 -0.00029 0.00004 -0.00012 0.00021 0.00014 0.00017 -0.00003 0.00000 0.00011 0.00027 -0.00022 -0.00006 -0.00004 -0.00013 -0.00007 -0.00016 0.00003 -0.00020 0.00012 -0.00011 0.00005 0.00028 -0.00011 0.00012 -0.00029 -0.00011 -0.00012 0.00030 0.00034 0.00037 0.00048 0.00006 -0.00027 0.00009 0.00037 0.00000 -0.00002 0.00004 -0.00012 -0.00008 -0.00005 -0.00001 -0.00008 0.00013 0.00006 0.00003 -0.00008 -0.00005 -0.00003 -0.00009 0.00001 -0.00001 -0.00041 0.00067 -0.00050 0.00010 0.00006 -0.00009 -0.00001 0.00067 -0.00054 -0.00011 -0.00017 0.00023 -0.00009 -0.00046 0.00011 0.00013 0.00011 -0.00015 0.00026 -0.00049 0.00006 -0.00008 0.00021 0.00012 0.00021 -0.00014 0.00019 -0.00004 -0.00002 0.00017 -0.00016 0.00015 -0.00017 0.00002 -0.00014 0.00014 -0.00001 0.00007 0.00008 -0.00015 0.00011 -0.00002 -0.00010 0.00008 -0.00004 -0.00004 0.00091 0.00076 0.00034 0.00354 0.00267 -0.00340 -0.00283 -0.00262 -0.00205 0.00064 0.00098 -0.00001 0.00034 0.00107 0.00020 0.00049 -0.00037 0.00026 0.00016 0.00065 0.00058 0.00049 0.00098 0.00064 0.00055 0.00104 0.00050 0.00053 0.00028 0.00087 0.00089 0.00065 0.00098 0.00100 0.00075 -0.00018 -0.00001 -0.00052 -0.00034 0.00005 0.00006 0.00038 0.00039 0.00016 0.00020 -0.00002 0.00002 -0.00008 -0.00008 -0.00009 -0.00009 -0.00028 -0.00019 -0.00028 -0.00019 0.00033 0.00024 0.00028 0.00019 -0.00054 -0.00029 0.00002 0.00048 0.00041 0.00020 0.00039 -0.00014 -0.00030 0.00002 0.00040 0.00023 0.00002 0.00004 -0.00019 0.00003 -0.00004 -0.00006 -0.00002 0.00016 -0.00012 0.00010 -0.00004 0.00001 0.00012 -0.00028 0.00007 0.00004 -0.00061 0.00020 -0.00061 0.00047 -0.00012 0.00028 -0.00017 0.00095 -0.00037 -0.00007 -0.00035 0.00009 -0.00020 -0.00088 0.00019 0.00009 0.00026 -0.00013 0.00047 -0.00055 -0.00004 -0.00015 0.00027 0.00016 0.00033 -0.00026 0.00006 0.00020 0.00009 0.00041 -0.00051 0.00027 -0.00046 0.00019 -0.00011 0.00029 -0.00019 0.00024 0.00023 -0.00047 0.00028 -0.00010 -0.00018 0.00024 -0.00008 -0.00016 -0.00030 -0.00042 -0.00087 0.00465 0.00395 -0.00404 -0.00402 -0.00378 -0.00376 0.00162 0.00179 0.00160 0.00177 0.00150 0.00082 0.00150 0.00081 0.00034 0.00022 0.00100 0.00038 0.00026 0.00103 0.00085 0.00073 0.00151 0.00088 0.00092 0.00063 0.00160 0.00165 0.00135 0.00127 0.00132 0.00102 -0.00047 0.00003 -0.00063 -0.00013 0.00019 0.00023 0.00035 0.00039 0.00026 0.00047 -0.00024 -0.00003 -0.00012 -0.00021 -0.00016 -0.00025 -0.00025 -0.00039 -0.00016 -0.00030 0.00038 0.00052 0.00018 0.00031 3.46248 3.44769 2.85308 2.64055 2.36571 2.62219 2.65577 1.93426 2.64550 1.93115 2.89961 2.89077 2.09011 2.08900 2.08442 2.08724 2.08795 2.08489 2.08675 2.68704 2.68520 2.64935 2.65269 2.06440 2.66050 2.67378 2.06680 2.06385 2.02547 2.11326 2.04608 2.05538 2.12098 2.07646 2.08309 1.90037 1.83555 1.86290 1.99336 1.92046 1.94433 1.91715 1.93364 1.93076 1.88577 1.89046 1.90497 1.91566 1.93609 1.93312 1.89291 1.89079 1.89419 2.09905 2.12857 2.05505 2.06819 2.08071 2.13425 2.08185 2.08679 2.11452 2.20874 1.88115 2.19317 2.06284 2.07308 2.14725 2.09253 2.09224 2.09842 2.05543 2.11731 2.11044 1.44279 -2.69702 -0.62974 0.03723 -3.12051 -1.48988 1.73045 1.25398 -1.80889 2.99099 -0.18577 0.24918 -2.92758 -3.11802 0.00760 -0.05545 3.07017 3.12394 -1.07716 1.03785 1.07850 -3.12261 -1.00760 -1.12316 0.95893 3.07393 3.11616 1.02463 -1.08000 -1.08463 3.10702 1.00240 1.10450 -0.98704 -3.09166 -0.04216 3.10925 3.13314 0.00137 -3.10461 0.04512 0.00267 -3.13079 -3.13686 0.00477 -0.00515 3.13648 3.14059 -0.00306 -0.00927 3.13026 3.13886 0.00021 -0.00066 -3.13931 0.00469 -3.13983 -3.13694 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000055 0.007765 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167892e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 15 15 16 11 14 7 13 13 6 10 24 13 26 8 9 17 18 19 20 21 22 23 11 12 15 14 25 16 16 27 28 1.8326 1.8246 1.5098 1.3971 1.2517 1.3875 1.4052 1.0236 1.4001 1.0219 1.5342 1.5296 1.106 1.1054 1.1031 1.1045 1.1049 1.1033 1.1043 1.4218 1.421 1.4019 1.4038 1.0924 1.4078 1.4151 1.0937 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 6 6 10 5 5 13 3 3 3 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 5 5 11 1 1 10 10 10 14 3 3 4 2 2 12 11 11 16 14 14 15 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 10 24 24 13 26 26 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 12 12 10 15 15 14 25 25 4 6 6 12 16 16 16 27 27 15 28 28 116.0862 121.0694 117.2668 117.7377 121.5302 118.9561 119.3618 108.8291 105.1903 106.7407 114.2312 110.029 111.4138 109.8947 110.7789 110.6191 108.0316 108.3227 109.1198 109.7907 110.9319 110.7681 108.4399 108.325 108.5101 120.2816 121.9541 117.7347 118.4931 119.1922 122.3126 119.2655 119.5909 121.1419 126.5577 107.7656 125.6703 118.1784 118.7657 123.0558 119.8768 119.8825 120.2407 117.7538 121.3172 120.9287 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 7 7 10 10 24 24 6 6 24 24 5 5 26 26 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 5 5 12 12 5 5 11 11 1 1 10 10 10 10 25 25 2 2 12 12 11 11 27 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 13 13 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 8 9 17 4 6 13 26 13 26 11 12 11 12 3 4 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 14 25 14 25 16 27 16 27 2 16 2 16 15 28 15 28 14 28 14 82.6826 -154.5038 -36.0317 1.8669 -179.0186 -85.132 99.3776 72.0643 -103.426 171.2781 -10.7466 14.1851 -167.8397 -178.7356 0.3888 -3.2631 175.8613 178.9692 -61.7293 59.4071 61.7717 -178.9268 -57.7904 -64.401 54.9005 176.0369 178.4925 58.654 -61.9153 -62.2364 177.925 57.3558 63.2101 -56.6284 -177.1977 -2.3887 178.1451 179.5522 0.0859 -177.8918 2.5722 0.1328 -179.4032 -179.7438 0.2463 -0.2811 179.7089 179.9496 -0.1633 -0.5217 179.3653 179.8578 0.0343 -0.0287 -179.8521 0.2467 -179.9292 -179.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02519999999987 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201899 0.000000 6.327026 5.703920 0.000000 4.873340 5.879225 2.295427 0.000000 2.985754 5.177073 3.548902 2.893960 0.000000 4.358127 5.380606 2.258793 2.355823 1.406663 0.000000 7.436416 6.505735 1.492636 2.784874 4.863860 3.655089 0.000000 7.599744 5.814614 2.432525 3.119574 5.321313 4.349536 1.515773 0.000000 8.643156 7.267185 2.334481 4.195958 5.863928 4.517867 1.516968 2.552227 0.000000 2.720195 3.994731 4.140318 3.386688 1.438945 2.447314 5.358196 5.423268 6.443574 0.000000 1.719388 4.482780 5.477151 4.343916 2.457423 3.722578 6.612313 6.572046 7.783880 1.414577 0.000000 4.014693 2.686829 3.951244 3.746000 2.493502 2.895234 5.094219 4.911037 6.065441 1.407543 2.425109 0.000000 5.048053 5.497106 1.366041 1.209969 2.451701 1.429870 2.442812 3.069816 3.607667 3.118377 4.346304 3.306468 0.000000 4.476182 1.725761 5.177557 4.876175 3.748303 4.287493 6.173959 5.716676 7.145496 2.413858 2.757022 1.394950 4.594154 0.000000 2.679706 3.984755 6.420162 5.361200 3.747293 4.896076 7.475502 7.192601 8.647958 2.452115 1.395424 2.815984 5.399629 2.399447 0.000000 3.985380 2.691768 6.303649 5.598159 4.265407 5.136017 7.293047 6.821491 8.374124 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71939 -100.71102 -18.80596 -18.76268 -14.06307 -14.06174 -10.05433 -9.97223 -9.97099 -9.96830 -9.96649 -9.92679 -9.92496 -9.91907 -9.89444 -9.89022 -9.20065 -9.19222 -7.02585 -7.01752 -7.01244 -7.01207 -7.00410 -7.00354 -1.04014 -0.95782 -0.94003 -0.84981 -0.82810 -0.78056 -0.75807 -0.72756 -0.69360 -0.65624 -0.63729 -0.60109 -0.57036 -0.56091 -0.53645 -0.50494 -0.49331 -0.48328 -0.45634 -0.43579 -0.43230 -0.41764 -0.40905 -0.40675 -0.40282 -0.38414 -0.38092 -0.35879 -0.35738 -0.35218 -0.34503 -0.33918 -0.32948 -0.32219 -0.30693 -0.29988 -0.28728 -0.27708 -0.27450 -0.26477 -0.24868 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0.17408 0.61893 0.34153 0.34027 0.33262 0.21081 -0.07278 0.37440 -0.10197 -0.18106 0.60065 1.31648 0.02673 0.42011 -0.98152 -0.14347 -1.31294 0.16610 0.10142 -1.02303 -0.01213 0.13141 1.08398 0.07348 -0.80372 -1.80112 2.28283 0.46203 0.35892 -1.77664 1.30836 -2.36801 -0.71426 -0.25766 -0.09457 -0.00200 -0.00168 -0.05497 0.00621 -0.12353 0.03540 -0.29892 0.06524 -0.07641 0.00615 0.01849 -0.12220 -0.12413 -0.00092 -0.00411 0.05960 0.04440 -0.06489 -0.02565 -0.02349 -0.00313 -0.00744 -0.06293 0.01076 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|18 H 1S|2S|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 0.74381 1.22405 0.97439 1.00971 1.08742 0.92731 1.80212 1.78508 1.80185 0.22703 0.22808 0.22741 0.91913 0.70608 0.91202 0.92455 0.55840 0.93778 0.74381 1.22405 0.97431 1.00998 1.08664 0.92695 1.80278 1.78449 1.80177 0.22702 0.22820 0.22757 0.92721 0.69786 0.90932 0.94153 0.55333 0.94814 1.13233 0.85935 0.94603 0.88538 1.04565 1.20680 1.19204 0.22373 0.40048 0.39541 1.13244 0.85924 0.97235 0.82917 1.21805 1.12877 1.07053 0.41470 0.38842 0.20858 1.15933 0.83092 0.83459 0.79542 0.86916 0.98939 1.17794 0.15003 0.17513 0.38738 1.15926 0.83106 0.83240 0.74514 0.90030 1.18834 0.97391 0.17229 0.41881 0.15681 1.17451 0.81408 0.75525 0.52515 0.75215 0.92538 0.85029 0.02034 0.09971 0.04216 1.17419 0.81434 0.72689 0.67934 0.93134 0.88657 0.92042 0.22088 0.14599 0.20405 1.17420 0.81429 0.72764 0.68483 0.89954 0.93322 0.89929 0.17055 0.22399 0.17360 1.17439 0.81396 0.76899 0.28786 0.87175 0.88665 0.81709 -0.15613 -0.17109 0.10315 1.17426 0.81397 0.73955 0.68359 0.93130 0.80550 0.88984 0.15498 -0.00913 0.23872 1.17426 0.81408 0.74562 0.49604 0.92458 0.89452 0.84048 0.16076 -0.00786 0.25297 1.17446 0.81423 0.80441 0.13591 0.83113 0.79304 0.87341 0.09419 0.12826 0.07542 1.17437 0.81395 0.75371 0.61376 0.94430 0.80335 0.85058 0.03842 -0.05973 0.21806 1.17437 0.81407 0.75553 0.49768 0.91547 0.91362 0.79654 0.12827 -0.03587 0.21580 1.17432 0.81412 0.74995 0.50766 0.90071 0.92780 0.81291 0.07584 0.09177 0.19145 0.51165 0.25436 0.51090 0.26951 0.50798 0.22482 0.51007 0.26527 0.51129 0.27544 0.51096 0.25274 0.51024 0.26182 0.48462 0.20128 0.51193 0.21917 0.48770 0.19082 0.51207 0.23135 0.51285 0.22683 1.7400 -0.8766 -0.7167 2.0760 -90.8269 -111.8885 -110.6938 -2.0254 -3.5438 -1.9179 13.6428 -7.4188 -6.2241 -2.0254 -3.5438 -1.9179 97.6655 41.5447 12.3948 35.2589 -12.9845 30.7771 30.2521 4.6697 13.6548 -1.8678 -4430.3369 -2053.2195 -429.1262 126.5749 -27.9047 87.9042 -87.7155 -11.2013 -106.5548 -1169.5396 -907.9557 -432.6564 -54.6544 -12.5698 24.1158 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 0 251.02519999999987 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426247 0.000000 6.465791 6.417826 0.000000 4.993526 6.024167 2.366759 0.000000 3.031306 5.246936 3.581536 2.860373 0.000000 4.397145 5.439894 2.259582 2.360230 1.387499 0.000000 7.583544 7.234317 1.509777 2.828544 4.881604 3.663705 0.000000 8.093296 6.568649 2.475546 3.332855 5.454349 4.335525 1.534195 0.000000 8.741518 8.419196 2.414405 4.224479 5.944754 4.626928 1.529609 2.572885 0.000000 2.804614 4.107660 4.442782 3.468579 1.405169 2.431463 5.644804 5.873261 6.850480 0.000000 1.832550 4.593722 5.766762 4.450862 2.451738 3.722902 6.905279 7.126080 8.153881 1.421836 0.000000 4.119857 2.778255 4.448842 3.827473 2.471294 2.882064 5.561524 5.453202 6.780901 1.421009 2.433397 0.000000 5.155938 5.822858 1.397065 1.251660 2.432531 1.400094 2.467021 3.174797 3.670454 3.274476 4.504879 3.532626 0.000000 4.601683 1.824595 5.750356 4.974734 3.737233 4.283193 6.747444 6.419667 8.012408 2.437241 2.769152 1.403767 4.848700 0.000000 2.798168 4.099270 6.825798 5.478987 3.747440 4.901965 7.893422 7.889876 9.203455 2.473461 1.401925 2.833464 5.605872 2.416537 0.000000 4.122429 2.789859 6.835980 5.720947 4.271373 5.147452 7.840283 7.590247 9.156622 2.866959 2.438067 2.471514 5.767760 1.407808 1.415052 0.000000 7.341580 7.686986 2.112981 2.473245 4.922655 3.886893 1.106026 2.177012 2.190512 5.731859 6.858414 5.847953 2.552140 7.024294 7.888318 7.978999 0.000000 9.011782 7.428495 3.441131 4.121338 6.474198 5.381590 2.174848 1.105430 2.845472 6.888338 8.090765 6.472545 4.146094 7.369276 8.822720 8.509613 2.543068 0.000000 7.436005 5.826831 2.744321 2.815853 5.010983 4.098742 2.184364 1.103125 3.522145 5.231218 6.392289 4.773445 2.939336 5.631466 7.057213 6.734175 2.494208 1.787117 0.000000 8.469734 6.253784 2.723449 4.032649 5.686010 4.503330 2.183382 1.104506 2.825660 6.027908 7.353615 5.414636 3.599110 6.331562 8.051236 7.610992 3.096892 1.791527 1.798606 0.000000 9.615988 9.165451 3.393997 4.893106 6.905135 5.625644 2.169105 2.846242 1.104914 7.767077 9.039901 7.664822 4.548214 8.841354 10.055503 9.981558 2.549667 2.673080 3.848431 3.202487 0.000000 8.586080 8.984627 2.646171 4.399046 5.874696 4.600452 2.182394 3.524310 1.103311 6.951783 8.207423 7.082819 3.790183 8.395427 9.364982 9.466487 2.524380 3.854408 4.351591 3.827030 1.791462 0.000000 9.110352 8.215668 2.672070 4.814688 6.174242 4.796947 2.181052 2.823423 1.104271 7.008495 8.379501 6.780841 4.057215 7.977580 9.373343 9.209292 3.107352 3.194386 3.828836 2.626776 1.790944 1.791730 0.000000 2.532997 6.137789 4.074603 3.075602 1.023641 2.067456 5.281602 6.021235 6.303456 2.088363 2.631331 3.368437 2.878259 4.521367 4.027389 4.823209 5.136348 6.977793 5.592293 6.382776 7.228109 6.093189 6.661865 0.000000 4.982699 2.909351 3.709662 3.605244 2.715381 2.562701 4.807237 4.630997 5.945207 2.178485 3.428223 1.092433 3.077624 2.179478 3.925843 3.458607 5.259437 5.679740 4.074406 4.458771 6.833261 6.325484 5.842558 3.715014 0.000000 5.042539 5.710532 2.369438 3.249005 2.083838 1.021912 3.878382 4.608860 4.553631 3.065535 4.366369 3.337819 2.099440 4.715937 5.503105 5.665178 4.306529 5.673677 4.568698 4.576974 5.625829 4.464927 4.527467 2.744714 2.846420 0.000000 2.914391 4.970506 7.817948 6.334863 4.616358 5.856448 8.865025 8.889289 10.188158 3.456749 2.165477 3.927016 6.551785 3.416288 1.093668 2.181129 8.785697 9.794221 8.029224 9.098063 11.027332 10.310506 10.401916 4.719421 5.019399 6.471226 0.000000 4.985330 2.930303 7.827947 6.701527 5.363462 6.215894 8.774694 8.405080 10.106331 3.959046 3.433239 3.458927 6.792843 2.184712 2.187167 1.092123 8.925442 9.281067 7.512608 8.388408 10.900621 10.468489 10.130406 5.899677 4.357660 6.710565 2.527193 0.000000 0.5066976 0.2253650 0.1654067 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= 191 191 191 191 192 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7066 LenP2D= 22356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.91D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1566.95813716211 -1566.92283809574 0.035299066373 -1567.19777016702 -0.274932071279 -1567.13450646671 0.063263700309 -1567.30006976367 -0.165563296964 -1567.31283954050 -0.012769776834 -1567.31415058467 -0.001311044166 -1567.31428734385 -0.000136759182 -1567.31429280877 -0.000005464921 -1567.31441695096 -0.000124142187 -1567.31441690324 0.000000047717 -1567.31441705273 -0.000000149486 -1567.31441728256 -0.000000229833 -1567.31441731799 -0.000000035429 -1567.31441731946 -0.000000001469 -1567.31441731957 -0.000000000113 -1567.31441731961 -0.000000000032 -1567.31441731962 -0.000000000014 -1567.31441732 18 1.562466736630e+03 -6.311659804559e+03 1.874530657540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.84582844e-01 -3.44874061e-01 -2.81973576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007902256 0.048273363 0.009658739 0.008778342 -0.044055912 -0.008953743 0.003367515 -0.003743608 -0.015720405 -0.012464740 0.016181749 0.061196909 -0.003196952 0.008553487 0.023888855 0.001956128 -0.018884115 -0.006492645 0.000101916 0.002557019 -0.005309871 -0.005030906 -0.004359051 0.012151170 0.010005231 0.000060027 -0.002593861 0.007286153 0.011918202 -0.006308951 0.004896968 -0.031694897 -0.006755266 0.004388880 0.003382605 -0.001782131 -0.005194067 0.000146334 -0.058449964 -0.004845551 0.022850949 0.005406433 -0.004798574 0.000838916 0.003225698 -0.007074364 -0.004708487 0.001927570 0.001029396 -0.004906294 -0.000502969 0.005749548 -0.001041826 0.002360352 -0.000002516 0.001596312 0.000899497 0.000306207 -0.002202889 -0.005913156 0.004474341 -0.001405849 0.003551456 0.000479748 0.004023684 -0.000165381 -0.003430209 -0.003666857 0.000122531 -0.005708402 -0.005546007 -0.011098565 0.002698814 0.000466379 -0.000856734 0.005841912 0.006399592 0.006017741 -0.000349180 0.000893024 0.000385384 -0.001363382 -0.001925849 0.000111308 0.061196909 0.013963325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1567.33601404931 -1567.33606762292 -0.000053573611 -1567.33606716903 0.000000453891 -1567.33605227247 0.000014896557 -1567.33605149525 0.000000777223 -1567.33605259608 -0.000001100836 -1567.33605261817 -0.000000022092 -1567.33605263309 -0.000000014919 -1567.33605263367 -0.000000000578 -1567.33605263370 -0.000000000033 -1567.33605263370 0.000000000008 -1567.33605263 11 1.561669084141e+03 -6.240474896452e+03 1.839555904212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717729 -100.704869 -18.806526 -18.758292 -14.073540 -14.067211 -10.056872 -9.979114 -9.974382 -9.973606 -9.970371 -9.932107 -9.925753 -9.922743 -9.898367 -9.894187 -9.196632 -9.183898 -7.022215 -7.009697 -7.008801 -7.008389 -6.995908 -6.995573 -1.019658 -0.949765 -0.932194 -0.834149 -0.800073 -0.780697 -0.750257 -0.724065 -0.691649 -0.660962 -0.633679 -0.605195 -0.567836 -0.564679 -0.540072 -0.516174 -0.493907 -0.490140 -0.454318 -0.432727 -0.423247 -0.411877 -0.408637 -0.399165 -0.395344 -0.376516 -0.373009 -0.359382 -0.354638 -0.351816 -0.339178 -0.331625 -0.323029 -0.322581 -0.300105 -0.299253 -0.287919 -0.271235 -0.270987 -0.257580 -0.248250 -0.240386 -0.226326 -0.199236 -0.054864 -0.042228 -0.031239 -0.020546 -0.016711 0.031678 0.067915 0.070776 0.083611 0.086908 0.106263 0.109796 0.115307 0.125430 0.130416 0.139488 0.147461 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31.502034 41.512301 41.527405 217.688053 217.748842 137.016896 137.016888 29.116134 29.117458 22.047201 22.047530 15.959042 15.956028 15.956536 15.955664 15.961061 15.955130 15.953959 15.955119 15.956167 15.956236 21.398292 21.398074 20.479588 20.479009 20.496953 20.498091 20.497551 20.497565 2.367732 2.229189 2.665914 1.880177 2.338084 2.335175 2.431924 1.598639 1.752009 2.290271 1.367248 1.727920 1.634600 1.597252 1.598498 1.533593 1.764440 1.593540 1.511717 1.494580 1.410557 1.283184 1.587457 1.929567 1.971161 1.156734 1.472491 1.373282 1.539550 1.062394 1.833678 1.617409 1.653304 1.239372 1.643243 1.809904 2.337218 2.355580 1.975615 2.309584 2.037658 2.433139 1.740199 1.677588 1.534910 1.677035 2.617741 2.434362 2.774093 2.452176 1.552741 1.821604 1.423637 1.723808 1.097297 1.324577 1.489027 1.348584 1.931310 1.295952 1.143596 1.480419 1.566848 1.075021 1.095096 1.144276 1.386083 1.606095 1.303768 1.424525 2.010476 1.840419 1.402465 1.619070 1.428165 1.791890 1.327162 1.950294 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H 0.003778 -0.014959 -0.287221 -0.222244 -0.369295 -0.378320 0.040991 -0.704014 -0.701153 0.603384 -0.422565 -0.295449 0.275544 -0.150768 -0.175496 -0.246525 0.233993 0.219581 0.267201 0.224659 0.213271 0.236298 0.227937 0.314097 0.268897 0.321474 0.256586 0.260317 0.00000 -14.06721 -10.05687 -9.97911 -9.97438 -9.97361 -9.97037 -9.93211 -9.92575 -9.92274 -9.89837 -9.89419 -9.19663 -9.18390 -7.02221 -7.00970 -7.00880 -7.00839 -6.99591 -6.99557 -1.01966 -0.94977 -0.93219 -0.83415 -0.80007 -0.78070 -0.75026 -0.72406 -0.69165 -0.66096 -0.63368 -0.60519 -0.56784 -0.56468 -0.54007 -0.51617 -0.49391 -0.49014 -0.45432 -0.43273 -0.42325 -0.41188 -0.40864 -0.39916 -0.39534 -0.37652 -0.37301 -0.35938 -0.35464 -0.35182 -0.33918 -0.33163 -0.32303 -0.32258 -0.30011 -0.29925 -0.28792 -0.27123 -0.27099 -0.25758 -0.24825 -0.24039 -0.22633 -0.19924 -0.05486 -0.04223 -0.03124 -0.02055 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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 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|18 H 1S|2S|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 0.74383 1.22402 0.97470 1.01013 1.08710 0.93405 1.80259 1.78225 1.80262 0.22732 0.22891 0.22776 0.92085 0.66212 0.91706 0.96165 0.57869 0.97526 0.74383 1.22402 0.97459 1.01036 1.08764 0.93066 1.80319 1.78197 1.80239 0.22731 0.22893 0.22785 0.92852 0.65876 0.91327 0.97122 0.57091 0.97778 1.13238 0.85933 0.94711 0.90117 1.00863 1.24131 1.17015 0.20829 0.44692 0.39373 1.13253 0.85917 0.97606 0.84644 1.25261 1.09219 1.03721 0.43125 0.40066 0.22408 1.15905 0.83128 0.81249 0.73741 0.88122 0.98284 1.24416 0.13172 0.17824 0.43088 1.15907 0.83133 0.81655 0.70878 0.91749 1.20870 0.98762 0.15564 0.42978 0.18222 1.17453 0.81408 0.75231 0.53365 0.75217 0.91927 0.84532 0.00847 0.08219 0.07863 1.17423 0.81434 0.72724 0.68196 0.93261 0.86260 0.92362 0.22918 0.12125 0.20928 1.17423 0.81432 0.72672 0.68945 0.87792 0.93309 0.90747 0.14401 0.23034 0.18412 1.17440 0.81402 0.77147 0.27168 0.85613 0.90614 0.81035 -0.14972 -0.21779 0.13345 1.17440 0.81399 0.73505 0.71743 0.93302 0.73538 0.89060 0.13293 -0.01869 0.24705 1.17428 0.81411 0.74661 0.51284 0.92697 0.88614 0.83401 0.12787 0.03007 0.24127 1.17454 0.81433 0.80476 0.12989 0.81655 0.78247 0.86421 0.08926 0.14837 0.07273 1.17451 0.81396 0.75080 0.64800 0.94150 0.75135 0.83823 -0.00473 -0.05460 0.21982 1.17439 0.81411 0.75637 0.51020 0.91473 0.91166 0.78802 0.10201 0.00056 0.21864 1.17434 0.81416 0.74991 0.52019 0.90826 0.90713 0.81267 0.10024 0.06355 0.21443 0.51322 0.25031 0.50754 0.27829 0.50822 0.23749 0.50809 0.27297 0.50758 0.28083 0.50923 0.25860 0.50846 0.26828 0.48594 0.19160 0.50814 0.21591 0.48639 0.17267 0.51055 0.23341 0.51046 0.22840 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.060905 -0.063218 -0.309025 -0.252206 -0.389294 -0.397181 0.039368 -0.676329 -0.681672 0.629892 -0.361149 -0.294175 0.302893 -0.078845 -0.190689 -0.264892 0.236470 0.214169 0.254287 0.218947 0.211589 0.232169 0.223267 0.322454 0.275943 0.340946 0.256040 0.261147 0.00000 9.41947878e-01 1.76193093e-01 -6.61018513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3942 0.4478 -1.6801 2.9590 -90.0344 -111.5441 -110.5248 -2.9405 -3.5578 -3.5816 14.0001 -7.5097 -6.4904 -2.9405 -3.5578 -3.5816 131.3740 59.8006 3.5489 59.3863 -1.9495 35.3647 42.3351 11.3126 4.4307 -2.2341 -5115.2709 -2176.1559 -340.8119 40.7517 -33.9698 26.0521 -41.1552 -17.9430 -45.1742 -1353.1708 -1033.7788 -427.4359 -33.3935 -15.3269 6.7682 0 -1567.3360526 7.093E-9 9.442E-5 10.4087002,-5.5832724,-4.8254278,-2.1862139,-2.645147,-2.6628077 C01 [X(C10H12Cl2N2O2)] 0.9419479 0.1761931 -0.6610185 @ 0.000020615 -0.000017445 0.000006398 0.000003851 -0.000030474 -0.000009088 0.000230118 0.000065168 -0.000160580 -0.000048609 0.000073684 0.000425218 -0.000088018 0.000086923 0.000032759 0.000190480 -0.000010781 0.000096640 -0.000124036 -0.000017852 0.000079687 -0.000105173 -0.000173277 0.000082592 0.000064438 0.000039311 -0.000124676 -0.000021923 -0.000126765 -0.000054389 -0.000077382 0.000106634 0.000015050 -0.000075307 0.000000236 0.000031660 -0.000156382 0.000027771 -0.000454086 0.000028641 0.000001611 -0.000011214 0.000046471 -0.000102696 -0.000013045 0.000005226 0.000093446 0.000010886 0.000012667 0.000009700 -0.000006075 0.000042477 0.000026120 -0.000015980 0.000045050 0.000018595 -0.000025036 0.000039833 0.000001272 -0.000001619 -0.000046240 -0.000022517 0.000035912 -0.000012088 -0.000003514 0.000025815 -0.000019488 -0.000005339 0.000020774 0.000076743 -0.000028418 0.000023118 0.000011935 0.000024430 0.000005478 -0.000021771 -0.000044901 -0.000008580 -0.000011041 0.000001374 0.000006665 -0.000011086 0.000007705 -0.000014284 251.02519999999987 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245547 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28858.inp" -scrdir="/scratch/" chk=000245547-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 000245547 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000093 0.082954 0.031574 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.657713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.9138322054 200 456 200 68 68 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 28 28 28 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 0 251.02519999999987 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426247 0.000000 6.465791 6.417826 0.000000 4.993527 6.024168 2.366759 0.000000 3.031307 5.246936 3.581535 2.860373 0.000000 4.397146 5.439894 2.259582 2.360231 1.387499 0.000000 7.583545 7.234317 1.509777 2.828544 4.881604 3.663706 0.000000 8.093296 6.568650 2.475546 3.332855 5.454348 4.335525 1.534194 0.000000 8.741518 8.419197 2.414406 4.224479 5.944754 4.626928 1.529609 2.572885 0.000000 2.804614 4.107660 4.442782 3.468580 1.405169 2.431463 5.644805 5.873262 6.850481 0.000000 1.832551 4.593721 5.766762 4.450863 2.451738 3.722902 6.905279 7.126080 8.153882 1.421835 0.000000 4.119857 2.778255 4.448842 3.827474 2.471294 2.882064 5.561524 5.453203 6.780901 1.421009 2.433397 0.000000 5.155939 5.822858 1.397064 1.251661 2.432530 1.400095 2.467021 3.174797 3.670454 3.274477 4.504880 3.532626 0.000000 4.601683 1.824595 5.750356 4.974734 3.737233 4.283193 6.747445 6.419668 8.012409 2.437240 2.769152 1.403767 4.848700 0.000000 2.798168 4.099270 6.825797 5.478987 3.747440 4.901965 7.893422 7.889876 9.203455 2.473460 1.401924 2.833463 5.605872 2.416536 0.000000 4.122429 2.789859 6.835979 5.720947 4.271373 5.147452 7.840283 7.590247 9.156622 2.866958 2.438067 2.471513 5.767761 1.407808 1.415052 0.000000 7.341580 7.686986 2.112981 2.473245 4.922654 3.886894 1.106025 2.177011 2.190512 5.731859 6.858414 5.847953 2.552140 7.024294 7.888318 7.978999 0.000000 9.011783 7.428495 3.441131 4.121338 6.474197 5.381591 2.174848 1.105430 2.845472 6.888339 8.090765 6.472545 4.146094 7.369276 8.822720 8.509613 2.543067 0.000000 7.436005 5.826831 2.744321 2.815852 5.010982 4.098743 2.184364 1.103126 3.522145 5.231218 6.392289 4.773445 2.939336 5.631467 7.057213 6.734175 2.494208 1.787117 0.000000 8.469735 6.253784 2.723450 4.032650 5.686009 4.503331 2.183382 1.104505 2.825661 6.027909 7.353616 5.414637 3.599110 6.331563 8.051236 7.610992 3.096891 1.791527 1.798606 0.000000 9.615989 9.165451 3.393998 4.893106 6.905135 5.625644 2.169105 2.846241 1.104915 7.767078 9.039902 7.664822 4.548214 8.841355 10.055503 9.981558 2.549667 2.673079 3.848431 3.202488 0.000000 8.586081 8.984627 2.646171 4.399046 5.874695 4.600452 2.182394 3.524310 1.103310 6.951783 8.207423 7.082819 3.790183 8.395427 9.364982 9.466486 2.524380 3.854408 4.351591 3.827030 1.791462 0.000000 9.110353 8.215668 2.672071 4.814688 6.174242 4.796948 2.181052 2.823423 1.104272 7.008496 8.379501 6.780842 4.057215 7.977581 9.373342 9.209292 3.107352 3.194386 3.828837 2.626777 1.790945 1.791729 0.000000 2.532997 6.137789 4.074603 3.075602 1.023641 2.067456 5.281602 6.021235 6.303456 2.088363 2.631331 3.368436 2.878259 4.521366 4.027389 4.823209 5.136348 6.977793 5.592293 6.382776 7.228110 6.093189 6.661865 0.000000 4.982700 2.909351 3.709662 3.605244 2.715381 2.562701 4.807237 4.630997 5.945207 2.178485 3.428223 1.092434 3.077625 2.179478 3.925842 3.458607 5.259437 5.679739 4.074405 4.458771 6.833261 6.325484 5.842558 3.715013 0.000000 5.042539 5.710532 2.369438 3.249005 2.083837 1.021911 3.878383 4.608860 4.553632 3.065535 4.366368 3.337818 2.099440 4.715937 5.503104 5.665177 4.306529 5.673677 4.568698 4.576975 5.625830 4.464928 4.527468 2.744714 2.846420 0.000000 2.914391 4.970507 7.817948 6.334864 4.616359 5.856449 8.865026 8.889290 10.188159 3.456749 2.165477 3.927017 6.551785 3.416289 1.093669 2.181129 8.785697 9.794222 8.029224 9.098063 11.027333 10.310506 10.401917 4.719421 5.019399 6.471226 0.000000 4.985331 2.930302 7.827947 6.701527 5.363462 6.215894 8.774695 8.405081 10.106331 3.959046 3.433239 3.458927 6.792844 2.184712 2.187168 1.092124 8.925442 9.281068 7.512608 8.388408 10.900622 10.468489 10.130407 5.899677 4.357660 6.710564 2.527193 0.000000 C10H12Cl2N2O2 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 0 251.02519999999987 AuxInfo=1/0/N:8,9,16,15,12,7,14,11,10,13,2,1,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s7;s5;s1s10;s10;s3s4s6;s2s12;s11;s14s15;s7;s8;s8;s8;s9;s9;s9;s5;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5066976 0.2253649 0.1654067 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= 8256 NPrTT= 40840 LenC2= 7066 LenP2D= 22356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.91D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1566.98061091416 -1566.87939583239 0.101215081770 -1567.19696194573 -0.317566113344 -1567.15080971913 0.046152226600 -1567.30551083181 -0.154701112679 -1567.33496636763 -0.029455535814 -1567.33573141495 -0.000765047327 -1567.33604908544 -0.000317670489 -1567.33606012222 -0.000011036772 -1567.33602818792 0.000031934300 -1567.33602788094 0.000000306980 -1567.33602836811 -0.000000487174 -1567.33602854679 -0.000000178685 -1567.33602857357 -0.000000026776 -1567.33602857556 -0.000000001988 -1567.33602857579 -0.000000000227 -1567.33602857581 -0.000000000025 -1567.33602857581 0.000000000004 -1567.33602858 18 1.561669134068e+03 -6.240474985602e+03 1.839555990752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 3.13D+02 1.02D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 6.41D+01 3.42D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 5.61D-01 1.31D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 6.65D-04 3.45D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 2.26D-07 5.35D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 2.17D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 3.09D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.623 -2.438 175.203 15.415 -0.511 91.891 281.309 -1.768 326.907 44.642 -5.345 171.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.400S Thu Feb 1 08:30:21 2018 -100.71773 -100.70487 -18.80652 -18.75829 -14.07353 -14.06721 -10.05686 -9.97911 -9.97438 -9.97361 -9.97037 -9.93211 -9.92575 -9.92274 -9.89837 -9.89419 -9.19663 -9.18390 -7.02222 -7.00970 -7.00880 -7.00839 -6.99591 -6.99558 -1.01966 -0.94976 -0.93219 -0.83415 -0.80007 -0.78070 -0.75026 -0.72406 -0.69165 -0.66096 -0.63368 -0.60519 -0.56783 -0.56468 -0.54007 -0.51617 -0.49391 -0.49014 -0.45432 -0.43273 -0.42324 -0.41188 -0.40864 -0.39916 -0.39534 -0.37652 -0.37301 -0.35938 -0.35464 -0.35182 -0.33918 -0.33162 -0.32303 -0.32258 -0.30010 -0.29925 -0.28792 -0.27123 -0.27099 -0.25758 -0.24825 -0.24038 -0.22632 -0.19923 -0.05486 -0.04223 -0.03124 -0.02054 -0.01671 0.03168 0.06792 0.07078 0.08361 0.08691 0.10626 0.10980 0.11531 0.12544 0.13042 0.13949 0.14747 0.15049 0.16595 0.17340 0.18309 0.18627 0.19185 0.19853 0.20446 0.21418 0.23110 0.23856 0.25209 0.26498 0.27300 0.27610 0.28174 0.28958 0.29346 0.31876 0.32531 0.33079 0.33352 0.34309 0.35004 0.35367 0.35682 0.36376 0.37388 0.38014 0.38636 0.39432 0.39918 0.40619 0.41236 0.43299 0.43770 0.44870 0.47231 0.49002 0.49472 0.50396 0.51633 0.52563 0.55785 0.58611 0.59659 0.60277 0.61101 0.63067 0.64414 0.66395 0.68654 0.69298 0.70295 0.72517 0.73723 0.76346 0.77142 0.79746 0.81766 0.82130 0.83128 0.84223 0.86117 0.86969 0.87648 0.91495 0.93708 0.95678 0.96255 0.96741 0.99137 1.00932 1.02650 1.05187 1.08484 1.10438 1.10844 1.11619 1.12911 1.14971 1.19609 1.20993 1.25314 1.26676 1.28719 1.36736 1.40321 1.48844 1.67043 1.71503 5.86514 5.87357 5.89829 5.90380 5.90968 5.91734 8.78776 8.84374 22.23622 22.35242 22.47357 22.50162 22.56654 22.61717 22.62365 22.63862 22.66368 22.75905 31.42283 31.50204 41.51230 41.52741 217.68805 217.74884 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.060914 -0.063221 -0.309056 -0.252241 -0.389309 -0.397201 0.039399 -0.676359 -0.681700 0.629845 -0.361108 -0.294190 0.303023 -0.078828 -0.190686 -0.264901 0.236460 0.214176 0.254294 0.218952 0.211594 0.232172 0.223276 0.322450 0.275944 0.340940 0.256043 0.261148 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 Cl Cl O O N N C C C C C C C C C C -0.060914 -0.063221 -0.309056 -0.252241 -0.066860 -0.056262 0.275859 0.011063 -0.014658 0.629845 -0.361108 -0.018246 0.303023 -0.078828 0.065356 -0.003753 0.00000 -9.35992839e-01 -1.80919130e-01 -6.68267854e-01 1.82623016e+02 -2.43835615e+00 1.75202849e+02 1.54153636e+01 -5.11487333e-01 9.18912123e+01 -15.7719 -3.2097 -0.0019 0.0015 0.0016 2.5135 12.7237 21.9739 32.7684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3973 21.9393 32.6931 69.4853 80.3429 91.4400 137.8273 164.6458 182.4233 197.1930 205.5891 243.8303 269.9878 280.3658 307.0299 313.9157 343.9304 382.0616 410.5578 430.6213 444.1452 452.4421 485.3518 542.4729 569.5071 579.5804 633.6593 693.4011 696.4820 705.4518 711.9387 785.6566 808.1871 865.2770 886.7223 898.5828 923.6397 926.3220 940.8472 966.4757 1008.4440 1074.8136 1102.2960 1124.6415 1147.0298 1158.5674 1185.2647 1211.5716 1250.3793 1312.1072 1323.4653 1336.5849 1375.2998 1382.1832 1396.6656 1417.4933 1447.2451 1453.2925 1457.4611 1465.3916 1473.2604 1486.7948 1496.5932 1571.0967 1615.7793 1670.5737 2989.1055 2993.2706 3026.4797 3085.0388 3094.1127 3098.3502 3103.3949 3164.9520 3178.8533 3189.3821 3506.9905 3535.3927 2.9049 5.7159 5.9272 7.4355 5.6177 10.2350 4.7371 6.8489 9.4990 1.0976 3.7964 1.1476 4.1615 5.3920 14.3015 4.9611 3.6512 4.0810 3.1735 1.9106 2.5205 2.7821 3.8024 5.3319 1.7269 2.6689 5.0411 4.4575 6.5717 4.5919 7.3292 1.3276 4.0238 1.4762 5.4654 2.9383 1.3342 1.2078 1.3981 7.2433 6.5542 1.8216 1.8193 1.7556 2.8262 2.0788 1.9917 2.2413 1.3655 2.6504 1.4136 1.3370 5.0395 1.2632 1.2279 4.3703 1.9407 1.6550 1.0741 1.0544 1.0564 1.0495 2.0385 5.2199 7.4409 9.5185 1.0356 1.0359 1.0866 1.0994 1.0988 1.1007 1.1007 1.0896 1.0918 1.0971 1.0777 1.0783 0.0001 0.0016 0.0037 0.0212 0.0214 0.0504 0.0530 0.1094 0.1862 0.0251 0.0945 0.0402 0.1787 0.2497 0.7943 0.2880 0.2545 0.3510 0.3152 0.2087 0.2929 0.3355 0.5277 0.9245 0.3300 0.5282 1.1926 1.2627 1.8782 1.3464 2.1887 0.4828 1.5485 0.6512 2.5319 1.3979 0.6706 0.6106 0.7291 3.9863 3.9271 1.2399 1.3024 1.3083 2.1908 1.6440 1.6485 1.9384 1.2578 2.6885 1.4588 1.4073 5.6161 1.4218 1.4112 5.1737 2.3949 2.0595 1.3442 1.3341 1.3509 1.3669 2.6900 7.5914 11.4456 15.6512 5.4517 5.4684 5.8640 6.1651 6.1978 6.2258 6.2458 6.4307 6.5005 6.5751 7.8094 7.9410 0.0575 0.3760 0.7623 5.4076 0.3430 0.3335 0.8474 1.8296 0.5907 0.3418 8.0413 0.4476 1.1057 10.8526 1.2606 11.1581 0.6416 7.2749 6.6047 54.3070 4.2903 3.8496 14.1175 10.5345 175.1258 61.5622 13.1184 0.7524 11.7061 0.4856 5.7686 42.4446 14.3647 33.3615 43.6920 7.8670 0.3080 2.7781 1.8887 79.2791 78.2406 35.5562 211.0154 47.6189 376.2693 44.6366 3.0089 70.5991 18.0971 6.4722 2.2120 4.7597 49.7190 29.9835 23.0580 12.5428 58.2023 137.8042 14.8693 6.5623 9.0135 23.1217 109.1152 18.1099 154.0448 208.4319 13.2356 21.3334 6.8098 5.2663 52.9393 17.5452 32.7253 1.2488 0.0706 0.6066 42.2679 36.3666 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.05 -0.01 -0.01 0.06 -0.01 -0.03 0.01 0.05 0.09 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.05 0.02 -0.02 0.16 -0.23 -0.02 -0.18 0.13 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 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