Gaussian 09 GINC-KIMIK2023 CBGUSER 000271892 EM64L-G09RevD.01 15-Mar-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 220.2028999999999 0 1 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12206.inp" -scrdir="/scratch/" chk=000271892.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 000271892 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 5 6 4 8 4 9 5 17 18 19 7 20 21 10 11 12 22 23 13 24 25 14 26 15 27 28 29 30 31 32 33 16 34 16 35 36 1.8056 1.8228 1.4334 1.4529 1.4339 1.453 1.5221 1.1063 1.1097 1.1098 1.4915 1.1156 1.1059 1.404 1.4053 1.5177 1.1055 1.1028 1.5175 1.1046 1.1028 1.3976 1.0882 1.3959 1.0908 1.095 1.0979 1.0994 1.0948 1.0981 1.0998 1.3982 1.0887 1.3993 1.0882 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 4 4 2 2 2 3 3 5 1 1 1 4 4 18 1 1 1 7 7 20 6 6 10 2 2 2 12 12 22 3 3 3 13 13 24 7 7 14 7 7 15 8 8 8 28 28 29 9 9 9 31 31 32 10 10 16 11 11 16 14 14 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 8 9 3 5 17 5 17 17 4 18 19 18 19 19 7 20 21 20 21 21 10 11 11 12 22 23 22 23 23 13 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 16 35 35 15 36 36 103.4708 116.2953 116.2442 107.3918 104.225 110.0874 106.1115 112.176 116.2204 110.0097 111.8717 107.9907 110.3363 110.5319 106.0086 106.4294 110.267 108.9283 111.7261 112.87 106.622 120.5674 119.8449 119.5877 104.0349 107.7206 108.9442 112.7096 112.7441 110.3247 104.0507 107.7355 109.769 112.4783 112.5332 109.9928 119.9981 120.1501 119.8507 120.1037 119.4274 120.4683 111.4656 111.5906 110.7704 108.2343 108.0157 106.562 111.656 111.3135 110.8266 108.4277 108.1768 106.2294 120.2922 119.7618 119.9459 120.2115 119.9115 119.877 119.8067 120.1003 120.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 6 5 5 5 8 8 8 4 4 4 9 9 9 4 4 4 2 2 2 3 3 3 17 17 17 1 1 20 20 21 21 6 6 11 11 6 6 10 10 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 7 7 26 26 7 7 27 27 10 10 34 34 11 11 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 5 5 5 6 6 6 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 18 19 7 20 21 3 5 17 12 22 23 2 5 17 13 24 25 1 18 19 1 18 19 1 18 19 10 11 10 11 10 11 14 26 14 26 15 27 15 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 -70.0124 52.9935 169.2767 126.9718 5.6206 -111.0587 53.9142 166.2108 -68.4771 176.3406 -63.8156 55.8674 -113.6348 135.3569 7.4514 169.562 -70.8452 48.9164 83.6753 -40.2275 -157.1557 -163.1093 72.9879 -43.9403 -37.6441 -161.5469 81.5249 88.0315 -92.0274 -151.5537 28.3874 -31.4028 148.5384 179.9558 -0.4234 0.0146 179.6353 -179.905 0.3752 0.0367 -179.6831 176.5371 -62.3179 56.2345 60.1314 -178.7236 -60.1712 -65.5814 55.5636 174.1161 176.4796 -62.1883 55.8062 60.1592 -178.5087 -60.5142 -64.7493 56.5828 174.5773 -0.0939 179.8505 -179.7158 0.2286 -0.009 -179.9914 179.7079 -0.2745 0.1216 -179.9478 -179.8227 0.1079 -0.07 179.9994 179.9124 -0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 8919 LenP2D= 28291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.83D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00230 0.00262 0.00352 0.00410 0.00507 0.00544 0.00652 0.01125 0.01532 0.01770 0.01993 0.02087 0.02095 0.02109 0.02116 0.02122 0.02128 0.02226 0.04541 0.05164 0.05307 0.05482 0.05531 0.05656 0.05671 0.05724 0.05737 0.05771 0.05896 0.06254 0.06526 0.07255 0.09484 0.10951 0.11045 0.11249 0.11496 0.13234 0.13519 0.13745 0.14003 0.15401 0.15768 0.15873 0.15951 0.15985 0.16000 0.16000 0.16010 0.16024 0.16080 0.16231 0.16355 0.18037 0.19285 0.19885 0.21885 0.22002 0.22011 0.22235 0.22552 0.23258 0.23918 0.24148 0.25513 0.28695 0.29791 0.30007 0.30848 0.31016 0.32059 0.32692 0.32766 0.32993 0.33020 0.33145 0.33162 0.33325 0.33479 0.33680 0.33841 0.33899 0.33982 0.34037 0.34284 0.34311 0.34769 0.34977 0.35023 0.35073 0.35232 0.37029 0.37902 0.41331 0.41613 0.42382 0.44389 0.45119 0.45769 0.45944 0.48979 RFO step: Lambda=-2.61725503D-08. 1 2 0.00075714 0.00000035 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.57288 3.63668 2.71990 2.79823 2.79307 2.78889 2.89192 2.11241 2.08317 2.08395 2.85120 2.08082 2.08300 2.68040 2.68419 2.88623 2.09087 2.10248 2.88789 2.10057 2.10236 2.67194 2.07293 2.66684 2.07258 2.08875 2.08695 2.08541 2.08882 2.08573 2.08513 2.67116 2.07105 2.67551 2.07136 2.07099 1.73985 1.98388 1.98723 1.88961 1.88360 1.92974 1.91584 1.90154 1.94276 1.98234 1.91187 1.83995 1.91493 1.91458 1.89740 1.92204 1.82731 1.86861 1.95989 1.95304 1.92666 2.11072 2.10113 2.07134 1.87515 1.89757 1.90113 1.94848 1.94305 1.89742 1.87238 1.92526 1.91390 1.92944 1.93932 1.88392 2.10740 2.08310 2.09268 2.10704 2.07640 2.09972 1.92390 1.93777 1.92708 1.89216 1.89200 1.88974 1.92709 1.92987 1.92779 1.89511 1.89516 1.88780 2.09596 2.09219 2.09503 2.09675 2.09356 2.09288 2.08787 2.09773 2.09759 -1.45703 0.69081 2.72957 2.73656 0.62617 -1.41956 1.15872 -3.05175 -0.92314 3.09681 -1.07505 0.98997 -2.51545 1.71557 -0.41590 3.11798 -1.06260 1.00997 1.25426 -0.89190 -2.97513 -2.97303 1.16400 -0.91923 -0.86630 -3.01245 1.18750 1.72363 -1.41610 -2.53063 0.61282 -0.35253 2.79092 3.13930 -0.00315 -0.00412 3.13661 -3.13767 0.01123 0.00574 -3.12854 3.13479 -1.05133 1.04480 1.05582 -3.13029 -1.03416 -1.06823 1.02884 3.12497 -3.13561 -1.03790 1.05114 1.04763 -3.13784 -1.04880 -1.04377 1.05395 -3.14020 0.00053 -3.14039 -3.14020 0.00206 -0.00377 3.13831 3.13042 -0.01069 0.00153 -3.14061 -3.14073 0.00031 0.00007 -3.14097 3.14118 0.00014 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00015 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 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0.00012 -0.00022 -0.00022 0.00020 0.00005 -0.00001 -0.00009 -0.00002 0.00008 -0.00002 -0.00003 -0.00001 0.00000 0.00005 0.00004 -0.00005 -0.00005 0.00006 -0.00001 -0.00006 0.00003 0.00001 -0.00009 0.00006 0.00004 -0.00001 -0.00006 0.00008 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00023 0.00023 0.00017 -0.00035 -0.00038 -0.00032 0.00011 -0.00009 0.00025 0.00084 0.00071 0.00079 0.00046 0.00051 0.00054 -0.00093 -0.00095 -0.00090 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 -0.00034 -0.00035 -0.00037 -0.00073 -0.00087 -0.00073 -0.00088 -0.00073 -0.00087 -0.00009 -0.00007 0.00005 0.00007 0.00014 0.00009 0.00000 -0.00005 0.00022 0.00020 0.00018 0.00027 0.00025 0.00023 0.00024 0.00022 0.00019 -0.00020 -0.00020 -0.00018 -0.00013 -0.00013 -0.00011 -0.00014 -0.00015 -0.00012 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00006 0.00000 0.00005 0.00004 -0.00001 0.00006 0.00001 3.57294 3.63670 2.71985 2.79816 2.79333 2.78889 2.89180 2.11237 2.08319 2.08393 2.85120 2.08080 2.08301 2.68042 2.68416 2.88623 2.09090 2.10245 2.88791 2.10056 2.10235 2.67191 2.07293 2.66686 2.07258 2.08874 2.08696 2.08540 2.08883 2.08572 2.08514 2.67118 2.07105 2.67549 2.07136 2.07099 1.73995 1.98402 1.98727 1.88972 1.88361 1.92986 1.91562 1.90132 1.94297 1.98239 1.91186 1.83987 1.91492 1.91467 1.89739 1.92200 1.82730 1.86861 1.95993 1.95308 1.92661 2.11067 2.10119 2.07133 1.87509 1.89760 1.90114 1.94839 1.94311 1.89746 1.87237 1.92519 1.91397 1.92946 1.93927 1.88395 2.10742 2.08309 2.09268 2.10704 2.07645 2.09967 1.92395 1.93775 1.92706 1.89214 1.89202 1.88974 1.92708 1.92990 1.92784 1.89510 1.89513 1.88778 2.09596 2.09221 2.09502 2.09675 2.09355 2.09288 2.08786 2.09773 2.09760 -1.45679 0.69104 2.72973 2.73621 0.62579 -1.41988 1.15884 -3.05184 -0.92289 3.09765 -1.07434 0.99076 -2.51500 1.71607 -0.41537 3.11705 -1.06355 1.00907 1.25420 -0.89196 -2.97522 -2.97307 1.16395 -0.91930 -0.86664 -3.01280 1.18713 1.72290 -1.41697 -2.53137 0.61194 -0.35326 2.79005 3.13921 -0.00322 -0.00407 3.13668 -3.13753 0.01132 0.00574 -3.12859 3.13501 -1.05113 1.04498 1.05609 -3.13004 -1.03394 -1.06800 1.02906 3.12516 -3.13581 -1.03810 1.05096 1.04750 -3.13797 -1.04891 -1.04391 1.05380 -3.14032 0.00047 -3.14044 -3.14028 0.00200 -0.00382 3.13824 3.13042 -0.01070 0.00154 -3.14054 -3.14073 0.00036 0.00012 -3.14098 3.14124 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.002342 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.356074e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 5 6 4 8 4 9 5 17 18 19 7 20 21 10 11 12 22 23 13 24 25 14 26 15 27 28 29 30 31 32 33 16 34 16 35 36 1.8907 1.9244 1.4393 1.4808 1.478 1.4758 1.5303 1.1178 1.1024 1.1028 1.5088 1.1011 1.1023 1.4184 1.4204 1.5273 1.1064 1.1126 1.5282 1.1116 1.1125 1.4139 1.0969 1.4112 1.0968 1.1053 1.1044 1.1036 1.1054 1.1037 1.1034 1.4135 1.096 1.4158 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 4 4 2 2 2 3 3 5 1 1 1 4 4 18 1 1 1 7 7 20 6 6 10 2 2 2 12 12 22 3 3 3 13 13 24 7 7 14 7 7 15 8 8 8 28 28 29 9 9 9 31 31 32 10 10 16 11 11 16 14 14 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 8 9 3 5 17 5 17 17 4 18 19 18 19 19 7 20 21 20 21 21 10 11 11 12 22 23 22 23 23 13 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 16 35 35 15 36 36 99.6861 113.6681 113.8601 108.2666 107.9225 110.5659 109.7697 108.9505 111.3122 113.5797 109.5422 105.4216 109.7176 109.6976 108.7131 110.1246 104.6971 107.0633 112.2932 111.9008 110.3896 120.9351 120.3857 118.6791 107.4383 108.7226 108.9265 111.6397 111.3285 108.7144 107.2793 110.3091 109.6582 110.549 111.1151 107.9408 120.7452 119.3531 119.9017 120.7245 118.9692 120.305 110.2316 111.0262 110.4136 108.4129 108.4034 108.2744 110.414 110.5735 110.4544 108.5819 108.5848 108.1629 120.0898 119.8737 120.0366 120.1348 119.9522 119.9129 119.626 120.1911 120.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 6 5 5 5 8 8 8 4 4 4 9 9 9 4 4 4 2 2 2 3 3 3 17 17 17 1 1 20 20 21 21 6 6 11 11 6 6 10 10 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 7 7 26 26 7 7 27 27 10 10 34 34 11 11 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 5 5 5 6 6 6 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 18 19 7 20 21 3 5 17 12 22 23 2 5 17 13 24 25 1 18 19 1 18 19 1 18 19 10 11 10 11 10 11 14 26 14 26 15 27 15 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 -83.4815 39.5805 156.3928 156.7936 35.877 -81.3347 66.3899 -174.8523 -52.8918 177.434 -61.596 56.7213 -144.1249 98.2948 -23.8295 178.6472 -60.8827 57.8673 71.8636 -51.1021 -170.4626 -170.3418 66.6925 -52.668 -49.6351 -172.6008 68.0387 98.7567 -81.1367 -144.9946 35.112 -20.1986 159.908 179.8687 -0.1805 -0.2361 179.7147 -179.7754 0.6434 0.3289 -179.2524 179.6101 -60.2367 59.8628 60.4941 -179.3526 -59.2531 -61.2053 58.9479 179.0475 -179.6574 -59.4672 60.226 60.0248 -179.7851 -60.0918 -59.8035 60.3867 -179.9201 0.0303 -179.9313 -179.9202 0.1182 -0.2158 179.8119 179.3598 -0.6124 0.0878 -179.9435 -179.9507 0.018 0.0043 -179.9644 179.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.240539 0.000000 3.961107 2.310783 0.000000 2.730959 1.433450 1.433933 0.000000 1.805631 2.333243 2.363151 1.522144 0.000000 1.822799 2.996752 4.674402 3.320123 2.848915 0.000000 2.661743 3.664423 5.410889 3.982247 3.905765 1.491457 0.000000 4.616534 1.452892 2.783509 2.451712 3.689795 4.218946 4.580612 0.000000 4.948350 3.357634 1.453030 2.451558 3.576764 5.753443 6.223448 3.369898 0.000000 3.431767 5.054325 6.687438 5.254338 4.994477 2.515071 1.404025 5.976022 7.458202 0.000000 3.466642 3.394399 5.182576 3.833547 4.285106 2.507050 1.405271 3.903461 5.756924 2.427852 0.000000 5.306344 2.341753 4.166438 3.691604 4.635227 4.386857 4.693367 1.517699 4.872549 6.028382 4.039744 0.000000 6.216224 4.368377 2.341987 3.684426 4.636411 6.985183 7.588492 4.163918 1.517541 8.864974 7.131870 5.540870 0.000000 4.615941 5.969428 7.588411 6.169936 6.131873 3.795995 2.426238 6.676654 8.171712 1.397578 2.796658 6.695661 9.626752 0.000000 4.641606 4.652707 6.306494 5.019274 5.570637 3.790141 2.427128 4.915330 6.660583 2.798667 1.395867 4.986421 8.064264 2.420281 0.000000 5.121121 5.808139 7.427877 6.075632 6.379106 4.296246 2.804813 6.233419 7.824011 2.424740 2.423232 6.256377 9.272418 1.398163 1.399265 0.000000 2.847357 2.089969 2.116032 1.106294 2.242504 3.510636 3.766741 2.796458 2.514054 4.955283 3.405083 4.077405 3.975679 5.677252 4.394601 5.445988 0.000000 2.446341 2.431758 2.730948 2.173100 1.109690 2.999018 4.304130 3.773215 4.134571 5.411475 4.778085 4.472661 4.941145 6.646849 6.143016 6.961213 3.125768 0.000000 2.393715 3.285822 2.499798 2.175682 1.109818 3.814958 4.818475 4.515977 3.525674 5.783391 5.218621 5.599117 4.460600 6.894616 6.429320 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74102 1.22740 0.97707 1.00874 1.06761 0.84257 1.79248 1.81200 1.79290 0.21207 0.20890 0.21197 0.62230 0.87233 0.62772 0.41341 0.93646 0.41700 1.13234 0.85939 0.94033 0.90287 1.24451 1.18680 1.00977 0.41584 0.38318 0.19097 1.13234 0.85939 0.94025 0.91027 1.08282 1.06971 1.28543 0.28336 0.26611 0.43493 1.17458 0.81398 0.76966 0.47764 0.79261 0.95542 0.74076 0.05642 0.12885 -0.00047 1.17426 0.81409 0.71857 0.79556 0.83695 0.90412 0.94255 0.10766 0.19162 0.29160 1.17421 0.81412 0.70768 0.89619 0.95961 0.92337 0.81628 0.24348 0.24983 0.11478 1.17439 0.81397 0.75958 0.34506 0.91909 0.88905 0.78566 -0.21315 -0.15085 0.16602 1.17440 0.81422 0.74941 0.58492 0.89439 0.85333 0.84754 0.14882 0.10889 0.03706 1.17441 0.81421 0.75037 0.59285 0.91376 0.73930 0.93905 0.09522 0.06337 0.15873 1.17436 0.81405 0.75301 0.53344 0.92070 0.91181 0.79672 0.05834 0.21278 0.22264 1.17436 0.81395 0.75483 0.53497 0.94577 0.89187 0.79087 0.20117 0.07489 0.18925 1.17420 0.81430 0.72592 0.68982 0.93371 0.92190 0.87500 0.22724 0.21359 0.13310 1.17421 0.81433 0.72865 0.67153 0.86388 0.93184 0.93261 0.11909 0.22025 0.22996 1.17439 0.81413 0.75674 0.50361 0.94316 0.89308 0.78401 0.15610 0.00701 0.19145 1.17438 0.81411 0.75580 0.50255 0.92465 0.90894 0.78976 -0.03294 0.16653 0.22778 1.17438 0.81416 0.75486 0.51929 0.92610 0.90342 0.79366 0.03868 0.10377 0.22138 0.51656 0.25552 0.50204 0.21568 0.50305 0.22117 0.49549 0.18727 0.51147 0.21416 0.51437 0.25531 0.51997 0.30198 0.51817 0.27259 0.52057 0.28755 0.51981 0.23898 0.51947 0.22796 0.51236 0.27746 0.51244 0.25274 0.50959 0.25527 0.51233 0.27989 0.51110 0.26377 0.50941 0.25406 0.52000 0.25263 0.52076 0.25368 0.52023 0.24970 2.0694 -2.2644 -0.6275 3.1310 -98.6755 -99.8125 -104.9402 -5.1382 2.8479 -1.6755 2.4672 1.3302 -3.7975 -5.1382 2.8479 -1.6755 -43.5125 -43.1974 -11.5167 -6.0083 -30.2814 -19.7872 19.1139 -28.9038 -16.2857 -11.4098 -4107.4881 -919.1514 -1733.4436 147.4651 -602.8342 213.9930 -83.2957 -664.8656 -82.6798 -843.5178 -1016.1309 -435.3511 -28.8510 -180.6966 83.2472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294135 0.000000 4.177852 2.364266 0.000000 2.869054 1.439307 1.478029 0.000000 1.890684 2.401909 2.461020 1.530337 0.000000 1.924446 3.206125 4.902703 3.598841 2.915913 0.000000 2.824530 4.232230 6.142482 4.736999 4.238001 1.508791 0.000000 4.572392 1.480758 2.918829 2.444462 3.763824 4.429094 5.171640 0.000000 4.906776 3.613955 1.475818 2.475339 3.343381 6.007140 7.156349 3.903637 0.000000 3.718212 5.585018 7.390966 6.009891 5.288796 2.547277 1.418407 6.576867 8.386992 0.000000 3.526010 4.257063 6.334839 4.901883 4.818231 2.542058 1.420410 4.818902 7.262276 2.441963 0.000000 5.345712 2.425052 4.281773 3.745717 4.811869 4.642518 5.149503 1.527327 5.387527 6.489040 4.673414 0.000000 6.292639 4.706289 2.419351 3.780095 4.575669 7.271466 8.504198 4.824330 1.528204 9.730873 8.645572 6.196368 0.000000 4.901146 6.670987 8.580215 7.153729 6.558702 3.847725 2.462036 7.488496 9.522615 1.413932 2.823072 7.272797 10.911948 0.000000 4.755219 5.602153 7.685540 6.248246 6.182869 3.841913 2.461178 5.998761 8.545202 2.822301 1.411229 5.706653 9.952670 2.445647 0.000000 5.334991 6.682078 8.712785 7.259262 6.943063 4.356509 2.847730 7.245137 9.596760 2.449750 2.449958 6.939980 11.015600 1.413517 1.415819 0.000000 3.000271 2.109868 2.123025 1.117839 2.198859 4.017608 4.897485 2.666357 2.504550 6.185658 4.836019 4.056538 3.980647 7.195726 6.071254 7.150804 0.000000 2.486814 2.582132 2.764023 2.166903 1.102365 2.883242 4.364921 4.019679 3.896968 5.324188 5.125068 4.848076 4.880882 6.677825 6.517542 7.191847 3.103884 0.000000 2.428929 3.355083 2.651512 2.166957 1.102779 3.835785 5.101058 4.592827 3.099801 6.034734 5.715154 5.778289 4.272516 7.294060 7.029740 7.731194 2.584968 1.792030 0.000000 2.447694 2.310883 4.285855 3.056573 2.784083 1.101124 2.179309 3.466439 5.515565 3.406069 2.737302 3.590192 6.703179 4.592147 4.117098 4.878821 3.599642 2.668661 3.852440 0.000000 2.482618 3.874487 5.340112 4.206403 3.252146 1.102278 2.175350 5.193474 6.501485 2.684840 3.444173 5.352267 7.656000 4.085882 4.618840 4.878399 4.794552 2.894698 4.063679 1.809208 0.000000 5.278784 2.113917 2.576697 2.710646 4.124019 5.289257 6.174158 1.106440 3.455163 7.565479 5.905429 2.191642 4.079252 8.536954 7.102746 8.339287 3.018324 4.310640 4.795704 4.323474 5.948192 0.000000 4.600286 2.121134 3.315968 2.678891 4.050537 4.711831 5.247813 1.112582 3.957388 6.664222 4.682085 2.192413 5.031164 7.453573 5.745377 7.063998 2.414542 4.562567 4.780626 3.896435 5.619138 1.803327 0.000000 4.592784 4.116090 2.133637 2.755295 3.155948 5.971388 7.120115 4.668278 1.111574 8.246636 7.346026 6.154116 2.182550 9.395406 8.612827 9.562447 2.685567 3.824806 2.574028 5.675822 6.407626 4.396181 4.645943 0.000000 5.140375 3.722512 2.126128 2.722269 3.854259 6.242165 7.217205 3.683653 1.112520 8.504263 7.111283 5.198600 2.190445 9.527664 8.304450 9.442965 2.332417 4.562391 3.739576 5.721933 6.893289 3.288981 3.453051 1.798654 0.000000 3.834919 5.951977 7.563477 6.267906 5.318468 2.752579 2.177283 7.098680 8.579182 1.096947 3.436256 7.080347 9.863986 2.179196 3.919247 3.442681 6.565615 5.211462 5.971910 3.718714 2.454093 8.011669 7.290435 8.360940 8.827710 0.000000 3.486229 3.484641 5.598387 4.208914 4.442943 2.736278 2.174745 3.839904 6.495873 3.433104 1.096764 3.755135 7.855799 3.919785 2.180938 3.445678 4.072272 4.834581 5.373379 2.547714 3.774647 4.938588 3.624339 6.693864 6.257234 4.338300 0.000000 6.338880 3.397009 4.974248 4.594308 5.793645 5.693427 6.078538 2.173030 5.918805 7.408371 5.431095 1.105319 6.607489 8.078025 6.308591 7.599340 4.762146 5.886156 6.706616 4.663631 6.435610 2.540449 2.543600 6.777372 5.587507 8.066242 4.465919 0.000000 5.015878 2.686395 4.876267 4.029050 4.883434 4.095063 4.329475 2.182369 5.989639 5.631286 3.718966 1.104368 6.969229 6.300839 4.665646 5.895872 4.247238 4.960787 5.915122 3.132346 4.877534 3.110766 2.540716 6.622606 5.775312 6.315786 2.847979 1.792343 0.000000 5.633739 2.673751 4.403181 4.042514 4.936601 4.738876 5.404748 2.174012 5.665433 6.663564 5.163632 1.103551 6.314757 7.541019 6.250097 7.364906 4.607486 4.724737 5.919443 3.641691 5.246025 2.534441 3.107289 6.443409 5.672566 7.127199 4.388556 1.791573 1.789346 0.000000 7.002247 5.649054 3.392808 4.629224 5.387726 8.145161 9.328313 5.694085 2.176147 10.543770 9.424492 7.107063 1.105357 11.691951 10.690107 11.762244 4.630186 5.801247 4.943474 7.635494 8.563198 4.960412 5.745734 2.527281 2.534915 10.689514 8.624784 7.445408 7.864988 7.308471 0.000000 6.795246 4.681153 2.667843 4.056744 5.075551 7.543658 8.743303 4.515633 2.176937 10.030595 8.783503 5.764531 1.103721 11.183372 10.075970 11.207689 4.306157 5.289894 4.983302 6.838143 7.963459 3.595778 4.802446 3.101756 2.540223 10.225820 7.921096 6.038227 6.653039 5.842466 1.793752 0.000000 6.385368 4.993251 2.672159 4.073278 4.564988 7.315323 8.655632 5.340846 2.175190 9.806001 8.964971 6.630793 1.103404 11.062576 10.321065 11.298650 4.499077 4.668285 4.179459 6.793530 7.543094 4.623204 5.710283 2.527328 3.106291 9.820124 8.260163 7.144537 7.391395 6.587223 1.793527 1.787444 0.000000 5.725754 7.681979 9.532799 8.122596 7.413363 4.723894 3.451822 8.550505 10.471807 2.178073 3.919018 8.320789 11.854074 1.095953 3.440411 2.179451 8.189495 7.480502 8.088520 5.535203 4.778543 9.586792 8.537982 10.287777 10.518730 2.506659 5.015719 9.133979 7.350922 8.536598 12.630445 12.162063 11.954984 0.000000 5.504887 5.977033 8.065331 6.666352 6.817649 4.717458 3.452114 6.117578 8.849581 3.918417 2.176622 5.755476 10.246824 3.439361 1.096118 2.180329 6.370398 7.227355 7.663763 4.827536 5.576882 7.215969 5.731140 8.990848 8.480252 5.015362 2.511948 6.180818 4.709333 6.422893 10.942069 10.301609 10.714285 4.347121 0.000000 6.377393 7.698016 9.743135 8.286358 8.010629 5.452425 3.943649 8.168074 10.590378 3.443757 3.443358 7.797922 12.022165 2.181080 2.183066 1.095920 8.118237 8.283612 8.779897 5.954435 5.954680 9.271110 7.926162 10.556862 10.380959 4.348853 4.352226 8.370640 6.726059 8.257557 12.744820 12.200593 12.340145 2.513222 2.513423 0.000000 0.8994150 0.1970355 0.1722203 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= 203 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 8629 LenP2D= 26945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.12D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1054.57364769677 -1054.66885843590 -0.095210739124 -1054.88220345026 -0.213345014366 -1054.88821466246 -0.006011212201 -1054.89610758466 -0.007892922200 -1054.89627896280 -0.000171378138 -1054.89628397908 -0.000005016274 -1054.89628672903 -0.000002749952 -1054.89638063166 -0.000093902629 -1054.89638088858 -0.000000256923 -1054.89638081322 0.000000075362 -1054.89638094493 -0.000000131706 -1054.89638094953 -0.000000004609 -1054.89638094968 -0.000000000145 -1054.89638094970 -0.000000000020 -1054.89638094970 -0.000000000002 -1054.89638095 16 1.051354650561e+03 -4.977767850970e+03 1.621149981274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.14165079e-01 -8.90865413e-01 -2.46865604e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024569501 0.006160692 0.033574759 -0.009480312 0.009775052 -0.010344824 0.008644361 0.003530179 0.004794015 0.015799093 0.016185187 0.001656732 0.014631692 0.002174489 0.010165738 0.008621425 0.016771471 -0.026136345 0.001513094 0.006335090 -0.009218824 0.001042849 0.005246484 -0.001157926 0.003514075 0.003565534 0.004168248 -0.001201794 0.003333384 0.001194281 0.005759833 -0.002166453 -0.000270916 0.002834162 -0.000466707 -0.006898548 0.005437770 -0.003183304 0.003345411 -0.010897418 0.000855068 0.000553407 0.004042316 -0.008341741 -0.003053570 -0.006539277 -0.006961279 -0.003387613 -0.003957641 -0.002302458 0.005368755 -0.000852190 -0.006388034 -0.001497092 -0.004078828 -0.003499695 -0.004194136 -0.007433700 -0.002866706 0.007923297 -0.003035975 -0.002101338 0.001203618 0.001874142 -0.003563981 -0.002632665 0.000678543 -0.007824532 -0.002143096 0.000603049 -0.006687019 0.002830030 0.000109919 -0.006218465 -0.001021653 -0.001137771 0.005416455 0.001730616 0.002267196 0.000587226 0.000186126 0.003813943 -0.003829640 -0.004269835 -0.004236545 -0.001980041 -0.000418245 0.002678873 0.002171377 0.002198634 0.002284753 -0.006251709 0.002255024 0.000252231 -0.000408374 -0.004887983 -0.002080764 0.001308356 0.003108494 -0.005171863 0.000524005 -0.000199047 0.001956198 -0.004818155 -0.002354051 -0.003685939 -0.004080419 -0.002170816 0.033574759 0.007133426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.91788623093 -1054.91791506997 -0.000028839042 -1054.91791507419 -0.000000004224 -1054.91791512956 -0.000000055366 -1054.91791515408 -0.000000024521 -1054.91791515492 -0.000000000839 -1054.91791515495 -0.000000000034 -1054.91791515500 -0.000000000049 -1054.91791516 8 1.050426916413e+03 -4.858892947732e+03 1.562310744111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.065986 -18.770642 -18.764687 -9.998136 -9.950306 -9.944701 -9.920794 -9.913981 -9.912909 -9.902576 -9.902396 -9.902149 -9.901002 -9.900283 -9.891041 -9.889369 -7.666386 -5.689977 -5.685260 -5.675093 -0.965567 -0.910666 -0.774308 -0.729888 -0.704913 -0.680993 -0.677382 -0.669328 -0.630968 -0.582938 -0.554822 -0.549962 -0.541319 -0.530695 -0.512697 -0.460172 -0.456665 -0.452175 -0.424047 -0.411001 -0.410742 -0.403912 -0.396341 -0.372998 -0.369572 -0.368347 -0.358080 -0.352985 -0.343766 -0.340810 -0.334938 -0.329446 -0.321034 -0.314985 -0.311474 -0.297307 -0.293696 -0.281364 -0.271299 -0.264725 -0.225154 -0.221841 -0.215185 -0.211608 -0.178552 -0.042958 -0.032878 0.010775 0.034510 0.058044 0.074019 0.078833 0.084677 0.091535 0.096589 0.108103 0.111932 0.118800 0.129573 0.131887 0.140116 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74107 1.22732 0.97812 1.00845 1.07305 0.87283 1.79209 1.80478 1.79746 0.21251 0.21056 0.21160 0.61075 0.77284 0.67996 0.47367 0.79429 0.59153 1.13239 0.85935 0.94463 0.91282 1.23091 1.21349 0.97204 0.41852 0.40778 0.17950 1.13243 0.85933 0.94554 0.92185 1.04681 1.16874 1.18597 0.27057 0.37695 0.36426 1.17461 0.81400 0.76402 0.48390 0.76855 0.94631 0.75063 0.01053 0.14954 -0.00560 1.17433 0.81412 0.71636 0.80700 0.79606 0.92849 0.92368 0.10329 0.22920 0.25055 1.17432 0.81410 0.71182 0.88728 0.94349 0.88498 0.82118 0.19049 0.23590 0.16277 1.17441 0.81403 0.75689 0.37919 0.89952 0.85679 0.82168 -0.18641 -0.05637 0.04003 1.17443 0.81422 0.74744 0.59449 0.88603 0.86711 0.82347 0.14690 0.12533 0.02459 1.17444 0.81425 0.74775 0.59443 0.89348 0.82917 0.85190 0.09364 0.11914 0.11747 1.17441 0.81407 0.75379 0.54792 0.90492 0.86684 0.83451 0.05607 0.23645 0.21258 1.17441 0.81403 0.75428 0.54970 0.92989 0.85243 0.82324 0.18671 0.13741 0.13889 1.17422 0.81434 0.72623 0.68680 0.92606 0.92276 0.86826 0.21998 0.21567 0.13230 1.17423 0.81436 0.72745 0.67729 0.86632 0.92390 0.92542 0.13100 0.21219 0.21959 1.17442 0.81416 0.75619 0.51503 0.92710 0.85283 0.82263 0.14277 0.09471 0.12002 1.17442 0.81416 0.75616 0.51399 0.90558 0.86449 0.83338 -0.02981 0.19095 0.19625 1.17442 0.81418 0.75570 0.53013 0.91786 0.85255 0.83044 0.07856 0.10861 0.17805 0.51380 0.30647 0.50536 0.22022 0.50829 0.22947 0.50274 0.18201 0.51247 0.22693 0.51322 0.26011 0.51524 0.30115 0.51612 0.28864 0.51523 0.29282 0.51597 0.25081 0.51536 0.24904 0.50803 0.28423 0.50945 0.26622 0.50837 0.25734 0.50804 0.28720 0.50870 0.26483 0.50852 0.25921 0.51622 0.25896 0.51630 0.26091 0.51608 0.25698 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.147123 -0.271423 -0.272452 0.143509 -0.743084 -0.826326 0.500220 -0.204010 -0.235689 -0.401545 -0.360995 -0.686619 -0.671738 -0.219869 -0.219553 -0.240491 0.179729 0.274416 0.262247 0.315250 0.260607 0.226669 0.183613 0.195240 0.191948 0.233217 0.235598 0.207741 0.224330 0.234290 0.204762 0.226472 0.232263 0.224825 0.222793 0.226934 0.00000 7.85283762e-01 -6.02882200e-01 -1.09019701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9960 -1.5324 -0.2771 2.5316 -95.9406 -101.1494 -99.3487 -9.1948 6.2297 2.1295 2.8723 -2.3365 -0.5358 -9.1948 6.2297 2.1295 -27.2527 6.2218 1.4545 -2.0810 -14.9394 -14.6223 28.0041 -20.7502 -4.2460 -21.5560 -5408.1835 -453.0884 -2219.4908 84.0308 -831.9088 209.1810 -3.0117 -938.2817 3.6372 -1024.1764 -1236.7704 -437.6837 0.9808 -324.2222 95.7351 0 -1054.9179152 6.318E-9 1.451E-5 2.135474,-1.7371389,-0.3983351,-6.8361255,4.6316396,1.5832298 C01 [X(C13H20O2S1)] 0.7852838 -0.6028822 -0.1090197 @ -0.000005135 -0.000004796 0.000005897 0.000003603 -0.000026618 -0.000013900 0.000028676 0.000002338 0.000055314 -0.000085023 0.000000078 -0.000040013 0.000051664 -0.000013516 0.000003108 -0.000020435 0.000018111 -0.000027216 0.000016768 -0.000021602 0.000008574 -0.000025245 -0.000001240 0.000009635 -0.000005161 -0.000011009 -0.000004841 -0.000011864 -0.000001426 -0.000010647 0.000001282 0.000014291 0.000007004 0.000011004 0.000011168 0.000000834 -0.000001198 -0.000007279 -0.000010700 0.000009930 0.000014902 0.000010211 -0.000008516 0.000004889 -0.000006271 0.000006647 -0.000007886 -0.000006147 0.000021857 0.000002968 0.000005615 0.000000276 0.000005218 0.000001970 -0.000011077 0.000000880 -0.000005774 0.000003771 0.000001201 0.000008503 0.000006165 -0.000000803 0.000000709 0.000007582 0.000004462 -0.000001971 -0.000000077 0.000007124 -0.000000166 -0.000002040 0.000003094 -0.000004171 0.000002907 0.000000551 0.000007564 0.000001498 0.000001849 -0.000000974 -0.000002902 -0.000001393 -0.000004530 -0.000004179 0.000002370 0.000000201 0.000000263 0.000000774 0.000001608 0.000001449 -0.000002417 0.000002748 0.000001239 -0.000003129 0.000003424 -0.000001090 -0.000002224 0.000006596 0.000002958 -0.000002544 0.000004428 0.000001170 0.000000565 -0.000001680 0.000001630 0.000005403 -0.000002280 0.000001604 0.000005647 -0.000002665 220.2028999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271892 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2028999999999 0 1 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14284.inp" -scrdir="/scratch/" chk=000271892-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 000271892 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000054 0.078263 0.028806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.425434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.2373813545 208 476 208 65 65 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294134 0.000000 4.177852 2.364266 0.000000 2.869053 1.439307 1.478029 0.000000 1.890683 2.401908 2.461020 1.530337 0.000000 1.924446 3.206125 4.902703 3.598841 2.915912 0.000000 2.824530 4.232229 6.142482 4.736999 4.238000 1.508791 0.000000 4.572392 1.480759 2.918830 2.444463 3.763825 4.429094 5.171640 0.000000 4.906777 3.613955 1.475818 2.475340 3.343382 6.007141 7.156349 3.903638 0.000000 3.718212 5.585017 7.390966 6.009891 5.288795 2.547277 1.418407 6.576867 8.386992 0.000000 3.526011 4.257064 6.334840 4.901884 4.818231 2.542059 1.420411 4.818903 7.262277 2.441963 0.000000 5.345712 2.425053 4.281773 3.745718 4.811869 4.642518 5.149503 1.527327 5.387528 6.489040 4.673414 0.000000 6.292639 4.706289 2.419351 3.780095 4.575670 7.271466 8.504198 4.824331 1.528204 9.730873 8.645573 6.196369 0.000000 4.901147 6.670987 8.580216 7.153729 6.558702 3.847725 2.462037 7.488496 9.522616 1.413932 2.823072 7.272796 10.911948 0.000000 4.755219 5.602153 7.685540 6.248246 6.182868 3.841913 2.461178 5.998761 8.545203 2.822301 1.411229 5.706653 9.952670 2.445647 0.000000 5.334991 6.682078 8.712785 7.259262 6.943063 4.356508 2.847730 7.245138 9.596760 2.449749 2.449957 6.939980 11.015601 1.413516 1.415819 0.000000 3.000271 2.109867 2.123025 1.117838 2.198859 4.017608 4.897485 2.666358 2.504551 6.185657 4.836019 4.056538 3.980648 7.195726 6.071254 7.150804 0.000000 2.486814 2.582131 2.764023 2.166904 1.102365 2.883241 4.364921 4.019679 3.896970 5.324188 5.125069 4.848076 4.880883 6.677825 6.517542 7.191846 3.103884 0.000000 2.428929 3.355082 2.651512 2.166956 1.102779 3.835784 5.101057 4.592828 3.099802 6.034733 5.715154 5.778289 4.272516 7.294060 7.029740 7.731194 2.584968 1.792030 0.000000 2.447694 2.310882 4.285855 3.056573 2.784082 1.101124 2.179309 3.466439 5.515565 3.406069 2.737302 3.590191 6.703179 4.592147 4.117098 4.878821 3.599642 2.668660 3.852440 0.000000 2.482619 3.874487 5.340113 4.206404 3.252145 1.102279 2.175350 5.193474 6.501486 2.684840 3.444174 5.352267 7.656000 4.085882 4.618840 4.878399 4.794552 2.894698 4.063679 1.809208 0.000000 5.278784 2.113917 2.576697 2.710647 4.124019 5.289257 6.174158 1.106440 3.455163 7.565478 5.905430 2.191643 4.079253 8.536954 7.102746 8.339287 3.018325 4.310640 4.795704 4.323474 5.948192 0.000000 4.600286 2.121135 3.315968 2.678892 4.050537 4.711831 5.247813 1.112583 3.957389 6.664222 4.682085 2.192413 5.031165 7.453573 5.745377 7.063998 2.414542 4.562567 4.780627 3.896435 5.619138 1.803327 0.000000 4.592784 4.116089 2.133636 2.755294 3.155949 5.971388 7.120115 4.668279 1.111573 8.246636 7.346027 6.154116 2.182550 9.395406 8.612827 9.562447 2.685567 3.824806 2.574029 5.675821 6.407626 4.396181 4.645943 0.000000 5.140374 3.722511 2.126127 2.722268 3.854259 6.242165 7.217204 3.683653 1.112520 8.504262 7.111283 5.198600 2.190445 9.527664 8.304449 9.442964 2.332417 4.562391 3.739576 5.721932 6.893289 3.288981 3.453050 1.798654 0.000000 3.834918 5.951976 7.563476 6.267906 5.318467 2.752579 2.177283 7.098679 8.579182 1.096948 3.436256 7.080346 9.863985 2.179197 3.919247 3.442681 6.565615 5.211462 5.971909 3.718714 2.454093 8.011669 7.290434 8.360940 8.827709 0.000000 3.486230 3.484642 5.598387 4.208914 4.442942 2.736279 2.174745 3.839904 6.495874 3.433104 1.096764 3.755135 7.855800 3.919785 2.180938 3.445678 4.072272 4.834581 5.373379 2.547715 3.774647 4.938588 3.624339 6.693864 6.257234 4.338300 0.000000 6.338879 3.397009 4.974248 4.594308 5.793644 5.693427 6.078537 2.173030 5.918805 7.408370 5.431095 1.105319 6.607489 8.078025 6.308591 7.599340 4.762146 5.886156 6.706616 4.663631 6.435610 2.540449 2.543600 6.777372 5.587506 8.066242 4.465919 0.000000 5.015878 2.686396 4.876268 4.029051 4.883434 4.095063 4.329475 2.182369 5.989640 5.631286 3.718967 1.104367 6.969230 6.300839 4.665646 5.895873 4.247239 4.960787 5.915122 3.132346 4.877534 3.110766 2.540716 6.622606 5.775312 6.315786 2.847979 1.792343 0.000000 5.633739 2.673752 4.403181 4.042515 4.936600 4.738876 5.404748 2.174011 5.665433 6.663564 5.163632 1.103551 6.314757 7.541019 6.250097 7.364907 4.607486 4.724737 5.919442 3.641691 5.246025 2.534440 3.107289 6.443408 5.672565 7.127199 4.388556 1.791574 1.789346 0.000000 7.002246 5.649053 3.392807 4.629223 5.387726 8.145160 9.328312 5.694085 2.176146 10.543769 9.424492 7.107063 1.105356 11.691951 10.690107 11.762244 4.630186 5.801247 4.943474 7.635494 8.563198 4.960412 5.745734 2.527281 2.534915 10.689513 8.624783 7.445407 7.864988 7.308470 0.000000 6.795246 4.681153 2.667842 4.056743 5.075551 7.543658 8.743303 4.515633 2.176937 10.030594 8.783503 5.764531 1.103720 11.183372 10.075970 11.207689 4.306157 5.289895 4.983303 6.838143 7.963459 3.595778 4.802446 3.101755 2.540223 10.225819 7.921096 6.038227 6.653040 5.842466 1.793751 0.000000 6.385367 4.993251 2.672160 4.073278 4.564988 7.315323 8.655632 5.340847 2.175189 9.806001 8.964972 6.630794 1.103403 11.062577 10.321065 11.298650 4.499077 4.668285 4.179460 6.793530 7.543095 4.623204 5.710284 2.527328 3.106291 9.820124 8.260163 7.144537 7.391396 6.587224 1.793526 1.787444 0.000000 5.725755 7.681979 9.532799 8.122596 7.413363 4.723894 3.451822 8.550505 10.471808 2.178073 3.919018 8.320789 11.854075 1.095954 3.440411 2.179451 8.189495 7.480502 8.088520 5.535204 4.778543 9.586793 8.537982 10.287777 10.518730 2.506659 5.015719 9.133979 7.350923 8.536599 12.630444 12.162063 11.954985 0.000000 5.504887 5.977033 8.065331 6.666352 6.817648 4.717457 3.452114 6.117578 8.849581 3.918416 2.176621 5.755475 10.246824 3.439361 1.096118 2.180330 6.370397 7.227355 7.663762 4.827535 5.576882 7.215968 5.731139 8.990847 8.480251 5.015363 2.511948 6.180818 4.709333 6.422893 10.942068 10.301609 10.714284 4.347122 0.000000 6.377393 7.698015 9.743135 8.286358 8.010628 5.452424 3.943649 8.168074 10.590378 3.443756 3.443357 7.797921 12.022164 2.181079 2.183066 1.095919 8.118236 8.283611 8.779896 5.954434 5.954680 9.271110 7.926161 10.556862 10.380958 4.348852 4.352226 8.370639 6.726059 8.257556 12.744819 12.200593 12.340145 2.513222 2.513424 0.000000 C13H20O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,5,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:36SOOCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s1;s6;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8994150 0.1970355 0.1722203 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= 9870 NPrTT= 48600 LenC2= 8629 LenP2D= 26945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.12D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1054.60834588060 -1054.68855113785 -0.080205257248 -1054.89795780932 -0.209406671471 -1054.90673361818 -0.008775808856 -1054.91732488528 -0.010591267098 -1054.91774277805 -0.000417892775 -1054.91775639320 -0.000013615149 -1054.91776191572 -0.000005522522 -1054.91788660003 -0.000124684306 -1054.91788685931 -0.000000259277 -1054.91788681159 0.000000047716 -1054.91788697876 -0.000000167169 -1054.91788698669 -0.000000007929 -1054.91788698695 -0.000000000262 -1054.91788698696 -0.000000000010 -1054.91788698699 -0.000000000025 -1054.91788699 16 1.050427163132e+03 -4.858893338753e+03 1.562310907280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 3.22D+02 6.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 6.25D+01 1.56D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 2.82D-01 6.05D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 4.00D-05 7.15D-04. 58 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 9.44D-09 1.08D-05. 4 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 7.32D-13 9.18D-08. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 3.59D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.064 8.312 149.651 2.169 14.339 121.127 359.216 8.057 254.830 8.126 38.426 222.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2083.400S 2018-03-15T09:20:35.000+01:00 -88.06600 -18.77060 -18.76469 -9.99813 -9.95031 -9.94469 -9.92080 -9.91399 -9.91291 -9.90258 -9.90239 -9.90215 -9.90100 -9.90028 -9.89103 -9.88936 -7.66639 -5.68999 -5.68527 -5.67510 -0.96556 -0.91066 -0.77431 -0.72989 -0.70491 -0.68099 -0.67738 -0.66933 -0.63097 -0.58294 -0.55482 -0.54996 -0.54132 -0.53069 -0.51270 -0.46017 -0.45666 -0.45218 -0.42404 -0.41100 -0.41074 -0.40391 -0.39634 -0.37300 -0.36957 -0.36835 -0.35808 -0.35298 -0.34377 -0.34081 -0.33493 -0.32944 -0.32103 -0.31498 -0.31147 -0.29731 -0.29370 -0.28136 -0.27129 -0.26473 -0.22514 -0.22184 -0.21518 -0.21160 -0.17856 -0.04296 -0.03288 0.01075 0.03450 0.05807 0.07403 0.07882 0.08467 0.09154 0.09659 0.10810 0.11193 0.11880 0.12958 0.13189 0.14012 0.14124 0.14393 0.14974 0.15448 0.16094 0.16593 0.17122 0.17725 0.18052 0.18116 0.18819 0.19047 0.19631 0.19875 0.20647 0.21323 0.21761 0.22689 0.24382 0.25296 0.26121 0.26316 0.26980 0.27948 0.28176 0.29083 0.29386 0.29731 0.31112 0.31932 0.32494 0.32888 0.33647 0.34276 0.35043 0.36088 0.36262 0.36557 0.37192 0.37517 0.38074 0.38755 0.40074 0.40982 0.41830 0.42245 0.42664 0.44303 0.44839 0.45455 0.46105 0.48431 0.48542 0.49775 0.50607 0.52122 0.56474 0.60967 0.61472 0.62516 0.63991 0.64841 0.66830 0.71102 0.71778 0.74751 0.76583 0.76919 0.82948 0.83916 0.85945 0.87173 0.88994 0.90862 0.91234 0.91579 0.93217 0.94746 0.95898 0.96733 0.98021 0.98661 1.01701 1.03333 1.04767 1.06512 1.07160 1.07409 1.08661 1.09215 1.09943 1.11916 1.12930 1.13758 1.16459 1.19062 1.22001 1.23450 1.24725 1.26271 1.27474 1.31364 1.35269 1.36200 1.49137 1.69722 1.76946 5.16873 5.18060 5.26247 7.41298 22.31239 22.43950 22.50057 22.53141 22.53575 22.55674 22.60407 22.61813 22.62413 22.64079 22.67384 22.68574 22.78259 41.52423 41.55076 191.64861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.147057 -0.271487 -0.272415 0.143456 -0.743131 -0.826040 0.500196 -0.203879 -0.235752 -0.401513 -0.361019 -0.686626 -0.671742 -0.219929 -0.219537 -0.240454 0.179783 0.274422 0.262255 0.315143 0.260583 0.226644 0.183580 0.195239 0.191982 0.233187 0.235607 0.207728 0.224324 0.234283 0.204747 0.226494 0.232260 0.224855 0.222782 0.226917 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 S O O C C C C C C C C C C C C C 0.147057 -0.271487 -0.272415 0.323239 -0.206453 -0.250315 0.500196 0.206345 0.151469 -0.168325 -0.125412 -0.020291 -0.008241 0.004926 0.003244 -0.013538 0.00000 -7.09150911e-01 5.27484925e-01 4.58691844e-01 2.37064292e+02 8.31208205e+00 1.49650882e+02 2.16874010e+00 1.43386508e+01 1.21126591e+02 -7.5134 -0.0015 0.0010 0.0023 2.7930 7.7651 10.7888 23.4219 25.8466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1673 22.9785 25.5907 43.1353 47.7925 58.0034 81.3090 91.6261 102.7173 135.3964 189.5794 216.6877 227.4570 237.6003 249.8757 252.7021 315.4061 329.4473 334.8082 402.7192 451.5868 470.0890 486.4259 536.4560 557.6156 616.6113 643.5927 701.2147 703.8688 771.8635 780.8130 807.7494 813.2255 815.4580 851.2214 851.4339 895.0143 902.1388 925.8887 937.5209 975.6457 989.7547 993.8229 1003.3947 1026.0572 1040.4595 1049.9166 1073.3303 1092.9052 1110.9961 1117.8298 1133.9680 1136.1367 1139.7881 1171.2325 1185.2512 1198.3062 1222.4788 1242.2633 1246.5459 1249.9785 1253.1836 1317.9691 1322.2943 1324.7912 1370.4695 1383.8786 1385.4238 1395.6484 1399.5824 1420.4007 1439.7122 1459.2366 1461.4988 1471.4948 1477.8133 1480.9240 1483.0653 1491.3240 1493.2110 1592.8340 1613.0487 2897.0269 2928.7206 2941.7686 2978.7283 2991.6611 2994.5290 3028.2573 3029.7772 3036.5479 3088.7245 3092.0388 3098.9221 3102.2444 3108.8573 3112.5181 3118.7056 3121.8371 3134.5316 3145.3684 3162.3344 4.7226 3.7587 4.1768 3.5420 1.7561 2.3912 2.7719 4.2470 4.3601 4.7987 2.8155 2.6905 2.8254 2.8128 1.6360 1.3105 4.0416 2.7636 2.9885 2.8074 3.6486 3.5138 3.1778 4.4244 5.5329 6.2766 4.2973 1.8764 3.9504 1.9491 2.4569 3.7421 1.1029 1.1114 2.8795 1.2721 1.6937 1.9639 1.5703 4.3607 1.3903 5.4372 1.3600 2.4828 2.1793 3.2409 2.7703 1.5361 3.5839 1.9017 2.2037 1.4367 1.4005 1.1011 1.0521 1.1106 1.4563 2.5252 1.2060 1.2696 1.1635 1.1488 1.1888 1.2200 1.2741 1.3394 1.6808 3.0942 1.2713 1.3248 1.0926 2.1932 1.0408 1.0433 1.1154 1.0512 1.0509 2.3289 1.0779 1.0815 6.0885 6.1458 1.0832 1.0562 1.0639 1.1064 1.0360 1.0359 1.0602 1.0952 1.0584 1.0992 1.0991 1.1009 1.1010 1.1071 1.1065 1.0846 1.0879 1.0920 1.0965 1.1017 0.0001 0.0012 0.0016 0.0039 0.0024 0.0047 0.0108 0.0210 0.0271 0.0518 0.0596 0.0744 0.0861 0.0936 0.0602 0.0493 0.2369 0.1767 0.1974 0.2683 0.4384 0.4575 0.4430 0.7502 1.0136 1.4060 1.0487 0.5436 1.1531 0.6842 0.8825 1.4385 0.4298 0.4354 1.2293 0.5433 0.7994 0.9417 0.7932 2.2582 0.7797 3.1382 0.7914 1.4728 1.3518 2.0671 1.7993 1.0426 2.5222 1.3830 1.6224 1.0885 1.0651 0.8428 0.8504 0.9193 1.2321 2.2234 1.0966 1.1623 1.0711 1.0629 1.2167 1.2568 1.3175 1.4821 1.8965 3.4991 1.4590 1.5289 1.2988 2.6785 1.3058 1.3130 1.4229 1.3527 1.3580 3.0180 1.4124 1.4208 9.1012 9.4216 5.3565 5.3374 5.4246 5.7840 5.4633 5.4730 5.7281 5.9235 5.7498 6.1784 6.1911 6.2290 6.2430 6.3046 6.3155 6.2155 6.2466 6.3213 6.3914 6.4910 0.0977 0.1638 0.5648 1.3255 1.3646 0.1500 1.4532 3.5958 3.3560 0.7060 4.7004 3.2706 2.2919 0.5859 1.7919 1.9706 1.4936 1.7389 8.8691 0.0811 3.8295 2.8744 5.0595 0.6303 7.4842 0.5123 28.6505 48.9536 29.1842 27.8347 7.6234 3.0892 5.0486 7.6734 22.2327 1.8651 5.8508 20.9767 18.8216 222.4385 0.2646 0.1251 0.4970 68.7618 5.6984 109.9281 53.8666 11.4388 61.7188 8.6803 25.9135 6.6515 7.0725 1.9736 0.0313 0.9572 27.1898 1.3926 3.7966 3.2676 5.1030 0.8065 27.5265 30.8413 0.6421 3.7382 8.9856 3.4327 19.6683 16.3125 15.0485 9.3199 12.0004 10.0961 1.9257 6.5579 5.6400 15.8115 6.5350 4.8629 0.4908 3.6598 28.4736 61.9987 69.9962 52.4115 20.7306 28.1110 27.4099 23.5252 17.0339 45.2186 34.6588 35.0060 35.6189 8.2768 4.9864 6.0720 1.0140 18.7056 47.9224 24.1739 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.11 0.09 -0.07 0.03 0.01 -0.03 -0.04 -0.04 -0.05 0.02 0.01 0.02 0.03 0.05 -0.01 0.12 0.08 0.04 0.03 0.03 -0.13 0.03 -0.03 -0.05 -0.04 -0.05 -0.01 -0.02 -0.06 0.15 -0.01 0.07 -0.14 0.04 -0.02 -0.04 -0.13 -0.11 0.04 -0.10 -0.11 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