Gaussian 09 GINC-KIMIK2030 CBGUSER 000243872 EM64L-G09RevD.01 20-Jan-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 288.2999999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,9,10,11,12,5,6,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34SSO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s5;s6;s9;s10;s11s15;s12s16;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5383.inp" -scrdir="/scratch/" chk=000243872.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 000243872 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 2 19 20 19 20 7 9 13 8 10 14 11 19 12 20 15 21 16 22 17 23 18 24 25 26 27 28 29 30 17 31 18 32 33 34 2.0479 1.8244 1.817 1.1927 1.1925 1.4092 1.4055 1.4907 1.4107 1.4051 1.4901 1.4033 1.474 1.4047 1.472 1.395 1.0888 1.395 1.0891 1.3945 1.0946 1.3942 1.0939 1.102 1.0983 1.1021 1.1017 1.0981 1.1037 1.4004 1.0904 1.4007 1.0908 1.0888 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 7 9 8 8 10 5 5 11 6 6 12 5 5 15 6 6 16 7 7 17 8 8 18 5 5 5 25 25 26 6 6 6 28 28 29 9 9 17 10 10 18 11 11 15 12 12 16 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 9 13 13 10 14 14 11 19 19 12 20 20 15 21 21 16 22 22 17 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 15 33 33 16 34 34 3 7 7 4 8 8 106.5581 103.1012 118.7438 120.7014 120.5544 118.7515 120.7421 120.5033 120.6039 120.3972 118.9884 120.5588 120.3363 119.1043 120.4823 119.6508 119.866 120.4864 119.6728 119.8408 119.9481 119.9383 120.1107 119.9386 120.0511 120.007 111.897 112.9326 111.3159 106.587 106.9961 106.7426 111.2712 113.0092 111.8979 106.8804 106.7426 106.6623 120.4145 119.8165 119.7684 120.4527 119.7876 119.7597 119.8022 119.9927 120.2046 119.8099 120.1029 120.087 114.887 115.1213 129.9912 120.5519 108.292 131.1558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 2 2 1 1 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 5 5 19 19 5 5 11 11 6 6 20 20 6 6 12 12 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 31 31 10 10 32 32 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 2 19 19 20 20 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 3 7 4 8 11 19 11 19 15 21 15 21 25 26 27 25 26 27 12 20 12 20 16 22 16 22 28 29 30 28 29 30 17 23 17 23 1 3 1 3 18 24 18 24 2 4 2 4 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 11 33 11 33 12 34 12 34 83.9889 171.9846 -8.2364 0.4229 -179.3951 0.8868 179.7009 -179.3265 -0.5124 -0.6133 179.7477 179.5997 -0.0393 49.7906 170.0639 -69.8796 -130.4266 -10.1533 109.9033 -0.4358 179.8564 -179.8012 0.491 0.3919 -179.6737 179.7589 -0.3067 72.3736 -167.3708 -46.9442 -106.9807 13.2749 133.7014 -0.6524 179.9634 -179.483 1.1328 97.8419 -82.4198 -83.3251 96.4132 0.0937 -179.2461 179.8051 0.4652 -119.185 61.0232 61.103 -118.6887 0.1059 -179.6051 179.7441 0.0331 -0.0069 179.9428 -179.9411 0.0086 0.1309 179.8507 179.514 -0.7661 0.2974 -179.869 179.6375 -0.5289 0.1412 -179.5781 179.8524 0.1331 -0.3425 179.8238 179.7078 -0.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 12246 NPrTT= 61186 LenC2= 10842 LenP2D= 33944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.74D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00341 0.00685 0.00885 0.01216 0.01497 0.01541 0.01644 0.01739 0.01785 0.01984 0.02014 0.02065 0.02077 0.02080 0.02091 0.02107 0.02115 0.02118 0.02122 0.02133 0.02137 0.02168 0.02928 0.04498 0.05490 0.05754 0.07168 0.07191 0.07296 0.07308 0.10350 0.15219 0.15920 0.15960 0.15985 0.15999 0.16000 0.16000 0.16001 0.16002 0.16010 0.16012 0.16026 0.16055 0.16093 0.17474 0.21849 0.22005 0.22049 0.22555 0.22629 0.24018 0.24495 0.24536 0.24875 0.25044 0.25212 0.25397 0.25464 0.25774 0.26439 0.29313 0.33299 0.33401 0.33414 0.33468 0.33495 0.33665 0.33870 0.33889 0.34286 0.34394 0.34729 0.34783 0.34887 0.34938 0.34956 0.35009 0.35292 0.35967 0.41179 0.41481 0.41557 0.42187 0.44565 0.44938 0.45147 0.45445 0.45680 0.45856 0.46383 0.46973 0.52612 0.94983 1.10259 RFO step: Lambda=-3.38722875D-07. 1 2 3 0.00229017 0.00000264 0.00000000 0.00000106 0.00000012 0.00000012 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 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 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 4.28892 3.62429 3.60657 2.36045 2.35756 2.71045 2.67692 2.86755 2.71279 2.67860 2.86612 2.68354 2.80121 2.68977 2.81729 2.67098 2.07145 2.66954 2.07124 2.66146 2.06951 2.66019 2.07065 2.08682 2.08408 2.08805 2.08716 2.08429 2.08662 2.67093 2.07074 2.67076 2.07039 2.06888 2.06863 1.92467 1.79718 2.05068 2.14043 2.09205 2.05099 2.14673 2.08539 2.10723 2.09403 2.08067 2.10030 2.09581 2.08697 2.12469 2.07136 2.08710 2.12856 2.06911 2.08551 2.10260 2.08365 2.09593 2.10906 2.08402 2.08963 1.93741 1.92969 1.95549 1.89391 1.85429 1.89026 1.95522 1.92769 1.94044 1.89369 1.84782 1.89618 2.09606 2.09018 2.09693 2.09493 2.09109 2.09716 2.08463 2.09398 2.10456 2.08242 2.09682 2.10393 1.96865 2.09726 2.21707 2.12513 1.95014 2.20739 1.73840 2.69536 -0.46659 0.00352 3.11236 0.02719 3.11441 -3.12357 -0.03634 -0.02784 3.12182 3.12266 -0.01087 1.19969 -2.98063 -0.87028 -1.95128 0.15159 2.26194 -0.01531 -3.14138 3.13947 0.01340 0.01353 -3.12871 -3.14077 0.00018 0.86176 2.97490 -1.20189 -2.26640 -0.15325 1.95313 -0.00483 3.08877 -3.09247 0.00113 2.50454 -0.66057 -0.69059 2.42749 0.00711 -3.10128 3.13327 0.02487 -2.57770 0.52926 0.57929 -2.59693 0.00595 -3.12962 3.13941 0.00384 -0.00328 3.13626 3.13897 -0.00467 -0.01783 3.12118 -3.11109 0.02791 0.00352 -3.13146 3.11181 -0.02317 0.01740 -3.12159 -3.13023 0.01396 -0.00549 3.12946 3.13815 -0.01008 -0.00008 -0.00012 0.00008 0.00038 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00009 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00162 0.00028 0.00034 0.00009 -0.00011 0.00003 0.00002 0.00000 0.00005 -0.00006 0.00003 0.00008 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00053 0.00006 0.00000 0.00006 -0.00005 -0.00002 0.00012 -0.00010 -0.00001 0.00006 -0.00006 0.00000 0.00012 -0.00011 0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00004 0.00001 -0.00006 0.00001 0.00008 -0.00009 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2.10719 2.09424 2.08050 2.10034 2.09572 2.08702 2.12473 2.07133 2.08709 2.12854 2.06908 2.08556 2.10264 2.08368 2.09586 2.10901 2.08412 2.08959 1.93727 1.92965 1.95566 1.89398 1.85407 1.89042 1.95526 1.92771 1.94041 1.89381 1.84784 1.89601 2.09605 2.09015 2.09697 2.09495 2.09112 2.09712 2.08462 2.09398 2.10458 2.08243 2.09685 2.10389 1.96830 2.09809 2.21660 2.12502 1.95024 2.20741 1.73720 2.69646 -0.46481 0.00293 3.11192 0.02712 3.11445 -3.12343 -0.03610 -0.02773 3.12189 3.12256 -0.01101 1.20280 -2.97756 -0.86691 -1.94795 0.15488 2.26553 -0.01540 -3.14115 3.13918 0.01344 0.01358 -3.12864 -3.14053 0.00043 0.86168 2.97502 -1.20200 -2.26668 -0.15334 1.95283 -0.00495 3.08863 -3.09270 0.00088 2.50429 -0.66002 -0.69074 2.42813 0.00722 -3.10125 3.13305 0.02458 -2.57876 0.52836 0.57856 -2.59751 0.00598 -3.12970 3.13947 0.00379 -0.00330 3.13612 3.13893 -0.00484 -0.01757 3.12137 -3.11081 0.02813 0.00344 -3.13138 3.11181 -0.02302 0.01719 -3.12173 -3.13034 0.01392 -0.00546 3.12934 3.13832 -0.01007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000037 0.007419 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.985950e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 2 19 20 19 20 7 9 13 8 10 14 11 19 12 20 15 21 16 22 17 23 18 24 25 26 27 28 29 30 17 31 18 32 33 34 2.2696 1.9179 1.9085 1.2491 1.2476 1.4343 1.4166 1.5174 1.4355 1.4175 1.5167 1.4201 1.4823 1.4234 1.4908 1.4134 1.0962 1.4127 1.0961 1.4084 1.0951 1.4077 1.0957 1.1043 1.1028 1.1049 1.1045 1.103 1.1042 1.4134 1.0958 1.4133 1.0956 1.0948 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 7 7 9 8 8 10 5 5 11 6 6 12 5 5 15 6 6 16 7 7 17 8 8 18 5 5 5 25 25 26 6 6 6 28 28 29 9 9 17 10 10 18 11 11 15 12 12 16 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 9 13 13 10 14 14 11 19 19 12 20 20 15 21 21 16 22 22 17 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 15 33 33 16 34 34 3 7 7 4 8 8 110.2753 102.971 117.4951 122.6374 119.8654 117.5133 122.9983 119.4841 120.7352 119.9788 119.2138 120.3383 120.0811 119.5746 121.736 118.6804 119.582 121.9576 118.5515 119.4909 120.4703 119.3843 120.0881 120.8403 119.4055 119.727 111.0053 110.5632 112.0412 108.5132 106.2429 108.3037 112.0256 110.4484 111.179 108.5004 105.8725 108.6431 120.0957 119.7584 120.1451 120.0309 119.8104 120.1586 119.4407 119.9764 120.5827 119.3136 120.139 120.5463 112.7954 120.1641 127.0287 121.761 111.7346 126.4742 -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 = -0.0001|-DE/DX = 0.0001|-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 19 2 2 1 1 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 5 5 19 19 5 5 11 11 6 6 20 20 6 6 12 12 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 31 31 10 10 32 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 2 19 19 20 20 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 20 3 7 4 8 11 19 11 19 15 21 15 21 25 26 27 25 26 27 12 20 12 20 16 22 16 22 28 29 30 28 29 30 17 23 17 23 1 3 1 3 18 24 18 24 2 4 2 4 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 11 33 11 33 12 34 12 99.6031 154.4327 -26.7339 0.2019 178.3253 1.5576 178.4428 -178.9676 -2.0823 -1.5949 178.8671 178.9151 -0.623 68.7372 -170.7776 -49.8634 -111.8 8.6852 129.5994 -0.8771 -179.9881 179.8785 0.7675 0.7754 -179.262 -179.9526 0.01 49.3751 170.4495 -68.8635 -129.8551 -8.7807 111.9064 -0.2769 176.9736 -177.1857 0.0648 143.4993 -37.8479 -39.5681 139.0847 0.4075 -177.6903 179.523 1.4252 -147.6912 30.3245 33.191 -148.7934 0.3409 -179.3143 179.8749 0.2198 -0.1881 179.6947 179.8496 -0.2676 -1.0214 178.8304 -178.2525 1.5993 0.2017 -179.4194 178.2934 -1.3277 0.9972 -178.8538 -179.349 0.8 -0.3147 179.3048 179.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2999999999998 AuxInfo=1/0/N:13,14,15,16,17,18,9,10,11,12,5,6,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34SSO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s5;s6;s9;s10;s11s15;s12s16;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.047876 0.000000 2.565549 4.206798 0.000000 3.045237 2.631809 4.584223 0.000000 3.677508 3.606805 3.277553 4.699179 0.000000 5.358382 3.754531 7.387666 3.169581 6.460053 0.000000 2.789985 3.106834 2.419628 3.580377 1.409167 5.870406 0.000000 4.362611 2.673491 6.215247 2.428861 5.055666 1.410691 4.524343 0.000000 4.870801 4.357638 4.573382 5.229866 1.405474 6.535823 2.421978 5.140945 0.000000 6.632568 4.862086 8.625452 4.506154 7.320406 1.405060 6.913706 2.423030 7.178838 0.000000 3.512856 3.528833 3.334929 3.020987 2.443035 5.349830 1.403286 4.074867 2.799636 6.361043 0.000000 4.971057 3.140900 6.528806 3.466215 4.638574 2.445063 4.472163 1.404730 4.390831 2.800841 4.071174 0.000000 3.899009 4.072807 3.404053 5.704699 1.490684 7.386020 2.520495 6.020436 2.515478 8.247461 3.810388 5.632249 0.000000 5.401548 4.205234 7.540465 3.169523 7.247452 1.490114 6.439536 2.521817 7.536931 2.513983 5.929951 3.812377 8.114925 0.000000 5.308931 4.658179 5.110111 4.858547 2.431139 6.067456 2.790997 4.744172 1.394977 6.644045 2.417973 3.975877 3.797575 7.101289 0.000000 7.039306 5.126086 8.846921 5.130773 7.034893 2.430874 6.874042 2.791591 6.660265 1.395029 6.353074 2.418132 7.964633 3.796385 6.117448 0.000000 4.747106 4.297603 4.610037 3.810168 2.816871 5.458030 2.422295 4.197513 2.425871 6.215128 1.394466 3.804767 4.307542 6.295668 1.400357 5.953329 0.000000 6.322209 4.408711 7.901569 4.713447 5.786535 2.817773 5.778117 2.423204 5.314857 2.426670 5.333029 1.394205 6.732523 4.307880 4.823098 1.400692 4.834960 0.000000 1.824351 3.106687 1.192669 3.652266 2.502056 6.285489 1.473966 5.068966 3.779151 7.486088 2.479236 5.343232 2.916113 6.556416 4.264785 7.667435 3.762313 6.715030 0.000000 3.030237 1.817036 4.888295 1.192470 4.362682 2.500931 3.534161 1.472049 4.799519 3.777662 3.200032 2.480279 5.289494 2.915931 4.552161 4.263528 3.788448 3.762268 3.797388 0.000000 5.695845 5.080455 5.385336 6.220354 2.162170 7.242181 3.410840 5.873606 1.088811 7.751339 3.888425 4.956869 2.722914 8.335598 2.155036 7.081336 3.410624 5.692350 4.660216 5.680638 0.000000 7.469642 5.768160 9.543357 5.275244 8.385915 2.162261 7.930545 3.412411 8.265752 1.089086 7.350986 3.889900 9.295092 2.721600 7.707550 2.155041 7.230790 3.411392 8.428372 4.659174 8.838576 0.000000 3.479956 3.755890 3.398182 2.495756 3.432833 5.225648 2.168053 4.119997 3.894196 6.350206 1.094579 4.442340 4.687046 5.558267 3.411983 6.557169 2.161966 5.720820 2.685684 3.075034 4.982990 7.254858 0.000000 4.632160 2.960971 5.871173 3.607815 3.640387 3.435095 3.659591 2.169988 3.306812 3.894704 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6.700363 0.000000 5.210349 3.068029 7.223310 3.643813 6.329304 2.480106 5.529857 1.423363 6.373763 2.809507 4.754240 0.000000 4.727255 5.519069 2.959922 6.825861 1.517444 8.984016 2.589888 7.637118 2.539702 9.978181 3.887532 7.460976 0.000000 5.901835 4.753156 8.227633 2.897254 8.325683 1.516688 7.074317 2.594743 8.575002 2.534905 6.016815 3.890470 9.559349 0.000000 5.528792 5.316274 5.150066 5.516140 2.471994 7.051170 2.823298 5.935059 1.413422 7.820558 2.436818 5.719493 3.852391 7.731428 0.000000 7.401563 5.318509 9.557394 5.167145 8.644277 2.474767 7.837866 2.829356 8.524474 1.412659 6.882293 2.434582 9.844359 3.849957 7.661203 0.000000 4.680850 4.437348 4.820631 4.172887 2.867350 5.861674 2.455302 4.823109 2.449275 6.751291 1.408383 4.875486 4.384356 6.410752 1.413396 6.790775 0.000000 6.604922 4.422837 8.605259 4.862097 7.519603 2.870297 6.832203 2.462108 7.403737 2.447739 6.014683 1.407711 8.652026 4.386347 6.662581 1.413306 5.929285 0.000000 1.917894 3.441831 1.249099 4.303626 2.525734 6.893156 1.482337 5.689659 3.802176 8.112756 2.503740 6.006288 2.993760 7.154758 4.304860 8.335956 3.801477 7.387052 0.000000 3.276893 1.908515 5.529854 1.247566 5.506215 2.535518 4.282250 1.490848 5.936271 3.813162 3.476694 2.518583 6.642807 3.008912 5.389109 4.320022 4.181589 3.817789 4.372516 0.000000 6.276323 6.350470 5.144900 7.200421 2.167641 8.855967 3.431513 7.596343 1.096164 9.616889 3.910613 7.200999 2.721452 9.607018 2.174641 9.310614 3.439294 8.139778 4.687738 6.965094 0.000000 7.903845 6.160493 10.221155 5.116966 9.732313 2.166933 8.705752 3.432571 9.712984 1.096053 7.612607 3.905528 11.002088 2.711470 8.752894 2.172878 7.644983 3.437323 9.043430 4.696999 10.615342 0.000000 2.917774 3.136928 3.815141 2.385265 3.466782 4.907623 2.177626 3.917831 3.909125 6.117071 1.095135 4.496207 4.764378 5.117063 3.431955 6.501695 2.174704 5.800648 2.702315 2.743906 5.005274 6.963729 0.000000 4.767722 2.631439 6.551430 3.882780 5.481790 3.467958 4.821584 2.181315 5.551563 3.904919 4.243345 1.095740 6.532943 4.772401 5.062598 3.428364 4.393502 2.170721 5.353910 2.718918 6.327093 5.000952 4.197996 0.000000 4.918963 6.102425 2.645597 7.161378 2.173346 9.565017 2.972812 8.270607 3.220240 10.645890 4.284786 8.246219 1.104296 9.993011 4.457673 10.626191 4.888306 9.494355 3.078964 7.148092 3.407250 11.636038 5.059678 7.377562 0.000000 5.764511 6.338235 4.050017 7.716109 2.166684 9.696568 3.487237 8.331445 2.623095 10.598874 4.645110 8.006516 1.102848 10.371068 4.034654 10.346651 4.867503 9.100174 4.072574 7.459916 2.341274 11.640562 5.614801 7.028997 1.791409 0.000000 4.328277 5.097364 2.799437 6.776877 2.186774 8.853879 2.869417 7.472081 3.334422 9.844532 4.232302 7.261558 1.104947 9.462216 4.558168 9.685971 4.923343 8.463255 2.873934 6.477758 3.578357 10.885523 4.981295 6.300893 1.767194 1.789576 0.000000 5.324222 4.405704 7.761512 2.674126 8.243782 2.185555 6.919488 2.872528 8.672753 3.331546 6.017990 4.233728 9.368516 1.104478 7.976897 4.554816 6.641952 4.921844 6.772608 2.875377 9.728883 3.572791 5.051315 4.986879 9.739665 10.249766 9.186471 0.000000 6.958417 5.775818 9.313462 3.987668 9.412116 2.164654 8.171898 3.489215 9.619072 2.613107 7.091120 4.641088 10.655884 1.102960 8.725320 4.023457 7.415649 4.860569 8.252276 4.085416 10.639093 2.325509 6.196359 5.615368 11.095075 11.456384 10.553894 1.791504 0.000000 5.861922 4.984142 7.963527 2.630146 7.993029 2.174783 6.737366 2.981913 8.180678 3.218643 5.574137 4.298061 9.293759 1.104194 7.258942 4.463976 5.893495 4.903149 6.907157 3.107090 9.226030 3.396728 4.643286 5.080811 9.660074 10.107461 9.315218 1.762444 1.792879 0.000000 6.584853 6.199450 6.226993 6.279158 3.457093 7.503981 3.919047 6.478358 2.176235 8.126013 3.432289 6.155388 4.715572 8.244753 1.095789 7.875056 2.180369 6.917886 5.400603 6.128545 2.498455 9.020122 4.341672 5.556967 5.328544 4.700756 5.466167 8.611857 9.176393 7.743016 0.000000 8.479386 6.362891 10.616686 6.244978 9.589473 3.459390 8.849925 3.924910 9.387959 2.175957 7.890657 3.430396 10.783424 4.710757 8.495813 1.095604 7.702413 2.180281 9.392497 5.415615 10.117028 2.496896 7.551334 4.337681 11.600647 11.228684 10.628072 5.460521 4.685997 5.332510 8.613136 0.000000 5.283265 4.816456 5.732098 4.030101 3.962000 5.387071 3.446261 4.552802 3.444762 6.195595 2.173235 4.696862 5.478879 5.894371 2.184229 6.304707 1.094806 5.616597 4.675114 4.123423 4.347263 7.008019 2.504561 4.439227 5.958812 5.940782 6.002851 6.278791 6.826289 5.289593 2.520746 7.173701 0.000000 7.209250 4.992008 9.045220 5.787624 7.711431 3.964912 7.207223 3.453058 7.497541 3.443082 6.498597 2.174260 8.768629 5.480910 6.824628 2.183650 6.300420 1.094672 7.845906 4.691805 8.113474 4.344961 6.447437 2.500787 9.689476 9.098826 8.563854 5.999939 5.932633 5.976575 6.987874 2.520105 6.061045 0.000000 0.5044923 0.1634969 0.1424580 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. 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 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= 12246 NPrTT= 61186 LenC2= 10443 LenP2D= 32083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.38D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1563.01621156498 -1562.29092726032 0.725284304656 -1563.12867410454 -0.837746844220 -1563.44987023601 -0.321196131464 -1563.46067494200 -0.010804705993 -1563.47874784703 -0.018072905032 -1563.48062115552 -0.001873308484 -1563.48121682061 -0.000595665093 -1563.48137272863 -0.000155908023 -1563.48138619509 -0.000013466456 -1563.48138901804 -0.000002822949 -1563.48138276776 0.000006250275 -1563.48138296218 -0.000000194413 -1563.48138290206 0.000000060118 -1563.48138323581 -0.000000333752 -1563.48138325174 -0.000000015927 -1563.48138325287 -0.000000001135 -1563.48138325296 -0.000000000092 -1563.48138325293 0.000000000031 -1563.48138325300 -0.000000000072 -1563.48138325 20 1.559023607731e+03 -7.270142390013e+03 2.352130402122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24706236e+00 1.84927309e+00 -1.04333505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020607414 -0.060581721 -0.006486151 0.033064525 0.046002164 -0.042102302 -0.076773220 -0.043718437 0.011999519 -0.012691317 -0.050136249 0.072310570 -0.004150136 0.003891012 -0.002029098 0.006199602 -0.001405165 0.004137252 -0.003324894 0.005874855 0.006181717 0.004180841 0.003021089 0.005203328 -0.001857623 0.001108103 -0.004075810 0.003003165 -0.003738054 0.000757385 0.001549003 -0.010278183 0.006724668 -0.011794316 0.002983344 -0.003667273 -0.007703689 -0.003504043 -0.013242786 0.002289268 -0.016528551 0.006029566 0.003714489 0.011529339 0.006267457 0.006554881 0.011681919 -0.001561613 0.003244783 0.003827904 0.009177252 0.000032763 0.009905201 -0.001684045 0.050158495 0.040276348 -0.004132556 0.017186447 0.039572254 -0.045734751 -0.001951705 0.002837253 -0.003295628 0.003896097 -0.002057932 0.000679322 -0.000204422 -0.000070095 -0.000087175 -0.000818903 -0.000483541 0.000099106 -0.000930913 -0.002403862 0.000145989 0.000205034 0.004117440 0.000538042 0.002152946 -0.002298068 -0.002499997 -0.000957619 -0.002616623 -0.002995382 0.003694422 0.002588149 -0.000282096 -0.000819848 -0.000187427 -0.000533054 0.000579470 0.003581106 0.001292918 0.002379146 0.002570253 -0.000174201 0.001918605 0.000389572 0.003606729 -0.001417964 0.004250649 -0.000566904 0.076773220 0.018523251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.51944280272 -1563.51945686130 -0.000014058584 -1563.51945034971 0.000006511590 -1563.51945770522 -0.000007355503 -1563.51945797857 -0.000000273354 -1563.51945798253 -0.000000003957 -1563.51945798676 -0.000000004231 -1563.51945798715 -0.000000000392 -1563.51945798722 -0.000000000067 -1563.51945798717 0.000000000046 -1563.51945799 10 1.557412340463e+03 -7.052553262576e+03 2.244538064826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.121569 -88.118780 -18.790690 -18.787773 -10.025093 -10.024859 -9.945378 -9.945115 -9.940018 -9.937979 -9.932525 -9.931001 -9.926573 -9.925569 -9.924731 -9.923208 -9.919424 -9.919329 -9.899181 -9.896985 -7.720791 -7.717514 -5.745019 -5.742734 -5.738435 -5.734938 -5.730762 -5.726890 -0.988130 -0.986531 -0.804982 -0.799150 -0.734667 -0.720976 -0.716860 -0.713238 -0.697144 -0.652383 -0.636563 -0.628711 -0.590340 -0.581699 -0.554666 -0.547590 -0.511588 -0.501377 -0.462096 -0.451373 -0.442875 -0.435636 -0.426002 -0.417657 -0.404182 -0.402383 -0.396231 -0.393602 -0.386154 -0.382372 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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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74122 1.22707 0.98105 1.00548 1.11109 0.87798 1.78774 1.79389 1.80856 0.21272 0.21245 0.20952 0.55409 0.62250 0.82534 0.40787 0.65471 0.90172 0.74119 1.22712 0.98059 1.00602 1.09317 0.93350 1.79366 1.79986 1.79753 0.21218 0.21116 0.21145 0.62439 0.70454 0.67919 0.61150 0.77447 0.61796 1.13258 0.85907 0.98265 0.87537 1.11802 1.15955 1.07581 0.25890 0.32704 0.35015 1.13256 0.85909 0.97801 0.87815 1.18275 1.06736 1.11353 0.37193 0.29447 0.28085 1.17446 0.81389 0.76148 0.40413 0.83565 0.88768 0.83180 -0.01626 -0.06611 0.04064 1.17446 0.81388 0.76164 0.40920 0.88552 0.88419 0.78333 -0.10209 -0.02100 0.08232 1.17433 0.81390 0.75037 0.44969 0.88921 0.86538 0.86062 0.00665 -0.13917 0.02212 1.17435 0.81388 0.75097 0.46205 0.87232 0.88447 0.85001 -0.12278 -0.11160 0.13016 1.17440 0.81405 0.75373 0.54562 0.86849 0.89883 0.84437 0.20593 0.15094 0.14758 1.17440 0.81405 0.75475 0.54149 0.90837 0.88445 0.81726 0.17403 0.09836 0.22703 1.17441 0.81393 0.75856 0.55265 0.85387 0.91367 0.83516 0.14122 0.17892 0.09768 1.17441 0.81399 0.75608 0.55836 0.92551 0.88460 0.79430 0.16427 0.03681 0.20408 1.17417 0.81431 0.72290 0.73347 0.89630 0.94445 0.89772 0.19196 0.23052 0.18589 1.17418 0.81430 0.72357 0.73044 0.94018 0.88104 0.91679 0.22709 0.16105 0.21741 1.17445 0.81412 0.76002 0.52412 0.84629 0.90817 0.83888 0.07368 0.13522 0.14126 1.17445 0.81412 0.76033 0.52358 0.90842 0.89271 0.79263 0.10331 0.09262 0.15082 1.17440 0.81415 0.75468 0.53397 0.86554 0.88524 0.86153 0.16154 0.01538 0.19008 1.17440 0.81415 0.75460 0.53303 0.88816 0.90870 0.81447 0.00612 0.15847 0.19557 1.17473 0.81368 0.78009 0.66226 0.82889 0.86177 0.73893 0.05289 0.14794 0.19850 1.17470 0.81365 0.77712 0.62369 0.82897 0.79370 0.81483 0.15977 0.15807 0.09128 0.51565 0.24593 0.51545 0.24493 0.50995 0.18752 0.51167 0.23457 0.50428 0.23459 0.51189 0.26757 0.50658 0.25447 0.50589 0.25006 0.51213 0.26866 0.50432 0.23798 0.51531 0.25128 0.51501 0.24938 0.51467 0.24356 0.51468 0.24679 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 S S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.064994 -0.019497 -0.139138 -0.158693 0.332643 0.328561 0.306905 0.296165 -0.403964 -0.394191 -0.320062 -0.312400 -0.791691 -0.786057 -0.216194 -0.212994 -0.256503 -0.247673 -0.259681 -0.235777 0.238424 0.239625 0.302524 0.253762 0.261131 0.220547 0.238952 0.244051 0.219205 0.257705 0.233407 0.235611 0.241773 0.238531 0.00000 1.14521458e+00 2.11490354e+00 5.82797327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9108 5.3755 1.4813 6.2900 -112.8455 -131.4216 -133.8127 -8.6135 2.6952 -4.7680 13.1811 -5.3950 -7.7861 -8.6135 2.6952 -4.7680 75.1220 88.9027 148.6562 18.2516 83.6764 63.2803 -6.4657 28.6462 54.9320 1.0119 -6890.3629 -1895.5736 -1203.0080 -183.4631 -195.1345 -138.8113 -227.7760 -371.4525 -220.9500 -1478.0512 -1482.8680 -529.5067 -171.4629 -208.0130 -62.9852 0 -1563.519458 4.393E-9 7.359E-5 9.7998356,-4.011057,-5.7887786,-6.4039627,2.0037935,-3.544895 C01 [X(C16H14O2S2)] 1.1452146 2.1149035 0.5827973 @ -0.000080729 0.000113221 -0.000045127 -0.000099294 -0.000075478 -0.000025916 -0.000292827 -0.000201337 -0.000148515 -0.000013953 -0.000024225 0.000016225 0.000019249 0.000001125 0.000005396 -0.000011446 0.000003475 -0.000003986 -0.000097426 -0.000041808 -0.000112264 0.000033999 -0.000010864 -0.000002004 0.000002232 -0.000000640 0.000017884 0.000003541 0.000006549 -0.000001467 0.000009091 0.000001105 0.000022212 -0.000037036 0.000027437 -0.000017508 -0.000000156 0.000047830 -0.000004046 -0.000020536 -0.000028890 -0.000019739 -0.000010244 0.000009370 0.000007445 -0.000005238 -0.000002598 -0.000003466 0.000006616 -0.000021501 -0.000007952 0.000015281 -0.000007355 0.000005836 0.000471908 0.000211772 0.000229591 0.000073108 0.000027972 0.000051225 -0.000003265 -0.000000169 0.000006189 0.000000414 -0.000006760 -0.000004013 0.000012168 -0.000008939 0.000006043 0.000014618 0.000001010 0.000005647 -0.000000523 -0.000013631 -0.000003732 0.000010832 -0.000000341 0.000006809 -0.000009158 -0.000020993 0.000004398 0.000007817 0.000010349 -0.000010652 -0.000002470 0.000001412 0.000006027 0.000004468 0.000000212 0.000004960 -0.000004621 -0.000003030 0.000002459 -0.000003281 0.000005758 0.000006358 0.000005786 -0.000006633 -0.000002159 0.000001076 0.000006597 0.000007842 288.2999999999998 AuxInfo=1/0/N:13,14,15,16,17,18,9,10,11,12,5,6,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34SSO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s5;s6;s9;s10;s11s15;s12s16;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000243872 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2999999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,9,10,11,12,5,6,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34SSO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s5;s6;s9;s10;s11s15;s12s16;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6448.inp" -scrdir="/scratch/" chk=000243872-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 000243872 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000524 0.000084 0.049304 0.018821 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.523014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.0834358192 244 560 244 79 79 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 0 288.2999999999998 AuxInfo=1/0/N:13,14,15,16,17,18,9,10,11,12,5,6,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34SSO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s5;s6;s9;s10;s11s15;s12s16;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269600 0.000000 2.663626 4.521845 0.000000 3.283000 2.775871 5.370774 0.000000 4.196209 4.704793 3.048162 5.649289 0.000000 5.754557 4.113168 8.060051 3.018690 7.748536 0.000000 2.955112 3.632971 2.446972 4.303144 1.434309 6.638948 0.000000 4.664072 2.823533 6.886772 2.447522 6.449409 1.435547 5.395216 0.000000 5.321340 5.416453 4.421716 6.119445 1.416564 7.888996 2.437200 6.643209 0.000000 7.030614 5.180852 9.308421 4.408391 8.731834 1.417456 7.743770 2.439257 8.725564 0.000000 3.312298 3.477544 3.601358 3.382486 2.481080 5.610202 1.420069 4.487054 2.814486 6.700364 0.000000 5.210349 3.068029 7.223310 3.643812 6.329304 2.480106 5.529857 1.423363 6.373763 2.809507 4.754240 0.000000 4.727254 5.519069 2.959922 6.825861 1.517444 8.984016 2.589889 7.637119 2.539703 9.978182 3.887532 7.460977 0.000000 5.901836 4.753156 8.227633 2.897254 8.325683 1.516687 7.074316 2.594743 8.575002 2.534905 6.016815 3.890470 9.559349 0.000000 5.528792 5.316275 5.150066 5.516140 2.471994 7.051170 2.823298 5.935060 1.413422 7.820558 2.436819 5.719494 3.852391 7.731428 0.000000 7.401564 5.318509 9.557394 5.167145 8.644277 2.474768 7.837866 2.829356 8.524474 1.412660 6.882293 2.434582 9.844360 3.849957 7.661203 0.000000 4.680850 4.437348 4.820631 4.172887 2.867350 5.861674 2.455302 4.823108 2.449275 6.751291 1.408383 4.875486 4.384356 6.410751 1.413395 6.790775 0.000000 6.604922 4.422837 8.605259 4.862097 7.519603 2.870298 6.832203 2.462108 7.403737 2.447738 6.014683 1.407711 8.652027 4.386346 6.662582 1.413305 5.929285 0.000000 1.917893 3.441830 1.249099 4.303626 2.525735 6.893155 1.482337 5.689658 3.802177 8.112756 2.503740 6.006288 2.993761 7.154758 4.304861 8.335955 3.801477 7.387052 0.000000 3.276893 1.908515 5.529854 1.247567 5.506216 2.535518 4.282249 1.490848 5.936271 3.813162 3.476694 2.518583 6.642807 3.008911 5.389110 4.320022 4.181589 3.817788 4.372516 0.000000 6.276323 6.350470 5.144900 7.200421 2.167641 8.855967 3.431513 7.596343 1.096164 9.616889 3.910614 7.200999 2.721453 9.607018 2.174641 9.310614 3.439294 8.139778 4.687739 6.965094 0.000000 7.903846 6.160493 10.221156 5.116966 9.732313 2.166934 8.705752 3.432571 9.712984 1.096053 7.612607 3.905528 11.002088 2.711470 8.752894 2.172879 7.644983 3.437323 9.043431 4.696999 10.615342 0.000000 2.917774 3.136927 3.815141 2.385265 3.466782 4.907623 2.177626 3.917831 3.909126 6.117071 1.095135 4.496207 4.764379 5.117063 3.431955 6.501695 2.174704 5.800648 2.702316 2.743906 5.005274 6.963729 0.000000 4.767721 2.631439 6.551430 3.882779 5.481790 3.467958 4.821583 2.181314 5.551563 3.904919 4.243344 1.095740 6.532943 4.772400 5.062597 3.428364 4.393501 2.170722 5.353909 2.718917 6.327093 5.000952 4.197995 0.000000 4.918962 6.102424 2.645596 7.161378 2.173346 9.565017 2.972813 8.270606 3.220241 10.645890 4.284786 8.246219 1.104295 9.993011 4.457673 10.626191 4.888306 9.494355 3.078964 7.148092 3.407250 11.636039 5.059678 7.377561 0.000000 5.764510 6.338235 4.050016 7.716108 2.166683 9.696568 3.487237 8.331444 2.623095 10.598874 4.645110 8.006516 1.102848 10.371068 4.034654 10.346651 4.867502 9.100174 4.072574 7.459916 2.341274 11.640562 5.614801 7.028997 1.791409 0.000000 4.328276 5.097364 2.799436 6.776877 2.186775 8.853879 2.869417 7.472081 3.334423 9.844532 4.232302 7.261557 1.104948 9.462216 4.558169 9.685971 4.923343 8.463256 2.873934 6.477758 3.578358 10.885523 4.981295 6.300892 1.767194 1.789577 0.000000 5.324223 4.405704 7.761513 2.674127 8.243783 2.185554 6.919488 2.872528 8.672754 3.331546 6.017990 4.233728 9.368516 1.104478 7.976898 4.554817 6.641953 4.921843 6.772608 2.875378 9.728883 3.572791 5.051315 4.986878 9.739665 10.249766 9.186471 0.000000 6.958417 5.775818 9.313462 3.987668 9.412116 2.164653 8.171897 3.489216 9.619072 2.613108 7.091119 4.641088 10.655884 1.102960 8.725320 4.023458 7.415649 4.860569 8.252275 4.085416 10.639093 2.325510 6.196359 5.615368 11.095074 11.456384 10.553894 1.791504 0.000000 5.861921 4.984141 7.963526 2.630145 7.993028 2.174782 6.737365 2.981913 8.180678 3.218644 5.574136 4.298061 9.293759 1.104194 7.258942 4.463976 5.893494 4.903149 6.907156 3.107090 9.226030 3.396728 4.643285 5.080810 9.660074 10.107460 9.315218 1.762444 1.792878 0.000000 6.584852 6.199450 6.226992 6.279158 3.457093 7.503982 3.919047 6.478359 2.176235 8.126014 3.432289 6.155388 4.715572 8.244753 1.095789 7.875056 2.180369 6.917886 5.400603 6.128546 2.498455 9.020122 4.341672 5.556967 5.328544 4.700755 5.466167 8.611858 9.176393 7.743015 0.000000 8.479386 6.362891 10.616686 6.244978 9.589472 3.459390 8.849924 3.924909 9.387958 2.175956 7.890656 3.430396 10.783424 4.710757 8.495813 1.095603 7.702413 2.180280 9.392496 5.415615 10.117027 2.496896 7.551333 4.337681 11.600647 11.228683 10.628072 5.460520 4.685998 5.332510 8.613136 0.000000 5.283265 4.816456 5.732098 4.030101 3.962000 5.387070 3.446261 4.552802 3.444762 6.195595 2.173235 4.696862 5.478879 5.894371 2.184228 6.304707 1.094806 5.616597 4.675114 4.123424 4.347263 7.008019 2.504561 4.439226 5.958813 5.940782 6.002852 6.278792 6.826288 5.289592 2.520747 7.173701 0.000000 7.209250 4.992009 9.045220 5.787624 7.711431 3.964913 7.207223 3.453058 7.497540 3.443082 6.498597 2.174260 8.768630 5.480910 6.824628 2.183649 6.300420 1.094672 7.845905 4.691805 8.113474 4.344962 6.447436 2.500788 9.689476 9.098826 8.563854 5.999939 5.932633 5.976575 6.987874 2.520105 6.061044 0.000000 C16H14O2S2 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 0 288.2999999999998 AuxInfo=1/0/N:13,14,15,16,17,18,9,10,11,12,5,6,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34SSO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s5;s6;s9;s10;s11s15;s12s16;s1s3s7;s2s4s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5044924 0.1634969 0.1424580 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= 12246 NPrTT= 61186 LenC2= 10443 LenP2D= 32083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.38D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1563.06491427777 -1562.07664056851 0.988273709260 -1563.09715519488 -1.020514626368 -1563.48775644938 -0.390601254508 -1563.48839115853 -0.000634709144 -1563.48829930245 0.000091856079 -1563.51808883968 -0.029789537225 -1563.51924017808 -0.001151338407 -1563.51931364541 -0.000073467324 -1563.51932296468 -0.000009319277 -1563.51940768204 -0.000084717351 -1563.51940648635 0.000001195689 -1563.51940804739 -0.000001561040 -1563.51940812773 -0.000000080339 -1563.51940831439 -0.000000186667 -1563.51940832224 -0.000000007848 -1563.51940832236 -0.000000000117 -1563.51940832254 -0.000000000179 -1563.51940832254 -0.000000000003 -1563.51940832 19 1.557412484448e+03 -7.052553435420e+03 2.244538106831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084193. 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= 29890 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= 1.30D-14 1.00D-09 XBig12= 7.75D+02 8.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.50D+02 4.39D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.55D+00 1.96D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.70D-03 3.24D-03. 81 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.83D-07 4.32D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.02D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.05D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.292 24.316 210.385 18.665 -12.893 153.880 606.671 92.251 444.814 44.974 -54.753 344.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.400S 2018-01-20T06:25:22.000+01:00 -88.12156 -88.11878 -18.79069 -18.78778 -10.02509 -10.02486 -9.94538 -9.94512 -9.94002 -9.93798 -9.93253 -9.93100 -9.92658 -9.92557 -9.92474 -9.92321 -9.91942 -9.91933 -9.89918 -9.89698 -7.72078 -7.71751 -5.74501 -5.74273 -5.73843 -5.73494 -5.73075 -5.72689 -0.98813 -0.98653 -0.80498 -0.79914 -0.73467 -0.72098 -0.71686 -0.71324 -0.69715 -0.65238 -0.63656 -0.62871 -0.59034 -0.58170 -0.55467 -0.54759 -0.51159 -0.50137 -0.46209 -0.45137 -0.44288 -0.43564 -0.42600 -0.41766 -0.40418 -0.40238 -0.39623 -0.39360 -0.38615 -0.38237 -0.37695 -0.37317 -0.36379 -0.36231 -0.35297 -0.35002 -0.33175 -0.32934 -0.32661 -0.32405 -0.32182 -0.31281 -0.30356 -0.25851 -0.25227 -0.24373 -0.24036 -0.23844 -0.23381 -0.22507 -0.22044 -0.11984 -0.10534 -0.09741 -0.05574 -0.04997 -0.03358 -0.02832 -0.00173 0.00485 0.08026 0.08527 0.08710 0.09149 0.10059 0.10476 0.11756 0.11907 0.12543 0.13077 0.13499 0.14073 0.15262 0.15351 0.16188 0.16367 0.16819 0.17216 0.19190 0.20273 0.20825 0.20978 0.21933 0.22921 0.23298 0.23920 0.24108 0.24827 0.25830 0.26613 0.26823 0.26930 0.27464 0.28013 0.29776 0.30779 0.31065 0.31635 0.33158 0.33673 0.34233 0.34315 0.35264 0.35369 0.36031 0.36279 0.36586 0.37282 0.37318 0.37884 0.38163 0.38451 0.39327 0.39643 0.40428 0.40653 0.41079 0.42156 0.42290 0.43324 0.43456 0.44053 0.45017 0.45658 0.47054 0.48158 0.49171 0.50522 0.51375 0.52416 0.53741 0.55826 0.57585 0.58035 0.58945 0.59324 0.60089 0.60485 0.61315 0.62610 0.63082 0.64215 0.65837 0.67203 0.68267 0.68800 0.70282 0.71978 0.72442 0.74534 0.76384 0.77400 0.77965 0.81626 0.84934 0.85562 0.87459 0.88740 0.89256 0.90745 0.92375 0.93328 0.94851 0.96027 0.98070 0.98751 0.99849 1.06334 1.06965 1.08263 1.09145 1.09553 1.10210 1.12254 1.12855 1.15848 1.16662 1.18401 1.19680 1.22695 1.27852 1.29024 1.30882 1.36112 1.44660 1.49270 1.62675 1.67569 5.08564 5.11849 5.12989 5.13625 5.17594 5.25997 7.34733 7.40813 22.26617 22.27459 22.48450 22.49681 22.55178 22.56106 22.56742 22.58284 22.62337 22.62705 22.65169 22.65970 22.67108 22.67682 22.76019 22.77560 41.50152 41.52364 191.58104 191.63925 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 S S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.065023 -0.019602 -0.139180 -0.158687 0.332748 0.328553 0.306734 0.296200 -0.403963 -0.394148 -0.319920 -0.312423 -0.791724 -0.786112 -0.216136 -0.213008 -0.256602 -0.247649 -0.259593 -0.235728 0.238439 0.239621 0.302525 0.253766 0.261119 0.220554 0.238925 0.244053 0.219214 0.257701 0.233360 0.235611 0.241817 0.238511 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 S S O O C C C C C C C C C C C C C C C C 0.065023 -0.019602 -0.139180 -0.158687 0.332748 0.328553 0.306734 0.296200 -0.165523 -0.154526 -0.017396 -0.058658 -0.071125 -0.065143 0.017223 0.022603 -0.014785 -0.009138 -0.259593 -0.235728 0.00000 1.29959183e+00 2.09439508e+00 -2.17904311e-01 3.17291630e+02 2.43155300e+01 2.10385397e+02 1.86652356e+01 -1.28932449e+01 1.53879829e+02 -6.6736 -6.4881 0.0013 0.0014 0.0015 5.6373 16.1093 23.2522 32.0553 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 15.9697 23.1799 32.0147 47.7581 69.4361 80.9450 96.3561 117.0148 119.5494 143.2438 158.9756 163.2573 193.8843 215.8188 218.2096 253.8875 275.0166 337.8689 364.2688 386.9563 396.5655 402.0208 423.2712 428.3140 463.5248 473.4642 495.8034 501.2247 561.9992 564.7513 625.2771 636.1881 653.7738 660.3966 729.5793 737.1813 759.5945 766.0700 777.6700 779.9765 853.4211 863.1694 880.1572 891.5068 959.9538 978.3988 993.2284 994.5428 998.3388 1010.0595 1045.3331 1046.2989 1049.2978 1051.1744 1118.5070 1121.1029 1179.8814 1180.3486 1188.0076 1192.1235 1219.8976 1226.3040 1287.4139 1291.1568 1369.1792 1369.9686 1404.0717 1405.4784 1426.3767 1427.6155 1458.9174 1460.7271 1471.2845 1472.2298 1474.1657 1477.1101 1571.1550 1572.0506 1607.6798 1608.3011 1619.8707 1627.0061 2991.2303 2993.0535 3074.4898 3076.3325 3094.7903 3095.1803 3127.4763 3128.9646 3136.7437 3140.6112 3149.4773 3150.1002 3167.5154 3169.2576 5.5013 4.1659 5.6282 6.3918 6.5045 8.8071 6.7140 3.7934 1.2593 1.1324 4.2967 3.6203 6.3004 4.3391 4.0059 5.1697 6.4009 11.7869 9.2259 3.9771 3.1915 4.4581 5.0425 6.1572 4.0367 3.8535 4.2285 5.6034 6.0295 6.3710 5.3801 5.3965 7.4209 7.2683 2.2418 2.7769 4.1879 4.1946 1.7112 1.5243 5.3898 5.7100 1.3179 1.2789 1.3834 1.3550 1.6078 1.6134 1.3474 1.3123 1.5832 1.5935 2.1846 2.2028 1.9594 1.9586 1.1049 1.0856 2.7428 2.9395 2.5165 2.6010 1.4452 1.4284 7.1691 7.4342 1.2357 1.2419 1.9062 1.9563 1.0864 1.0873 1.7842 1.7512 1.3839 1.3781 6.2279 6.2319 6.0114 6.0566 11.6012 11.5076 1.0368 1.0367 1.0968 1.0964 1.1005 1.1009 1.0863 1.0864 1.0892 1.0895 1.0943 1.0949 1.1009 1.1007 0.0008 0.0013 0.0034 0.0086 0.0185 0.0340 0.0367 0.0306 0.0106 0.0137 0.0640 0.0569 0.1395 0.1191 0.1124 0.1963 0.2852 0.7928 0.7213 0.3509 0.2957 0.4245 0.5323 0.6655 0.5110 0.5090 0.6124 0.8294 1.1220 1.1972 1.2393 1.2869 1.8688 1.8676 0.7031 0.8891 1.4237 1.4504 0.6098 0.5463 2.3128 2.5065 0.6015 0.5989 0.7511 0.7642 0.9345 0.9403 0.7912 0.7888 1.0193 1.0278 1.4171 1.4341 1.4443 1.4504 0.9062 0.8912 2.2808 2.4613 2.2065 2.3045 1.4113 1.4030 7.9183 8.2206 1.4354 1.4454 2.2850 2.3492 1.3624 1.3668 2.2755 2.2363 1.7719 1.7716 9.0580 9.0742 9.1542 9.2303 17.9354 17.9478 5.4655 5.4720 6.1082 6.1136 6.2103 6.2139 6.2604 6.2666 6.3142 6.3314 6.3955 6.4012 6.5075 6.5137 0.1618 0.4520 0.3457 1.6999 0.8712 0.6879 0.6012 0.3052 0.8795 1.2631 1.8275 1.7127 1.0223 2.5737 3.2416 11.1139 0.7353 0.3200 0.6617 1.4503 1.6545 5.6713 7.6210 13.5050 5.5688 7.5513 10.8215 1.7475 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