Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24-Jun-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 101 101 343 (5D, 7F) def2SVP 72 72 C1[X(C7H5F12SbTe)] C1[X(C7H5F12SbTe)] RPBE1PBE def2SVP FOpt #p opt=(maxstep=10,GDIIS) freq def2svp em=gd3bj pbe1pbe 561.4157383999998 0 1 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/SbF6_PhTeF3CF3_PhTS_5mem_RC.log mem=100GB chk=SbF6_PhTeF3CF3_PhTS_5mem_RC.chk #p opt=(maxstep=10,GDIIS) freq def2svp em=gd3bj pbe1pbe 1/8=10,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-13,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=10,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 121 19 19 19 19 19 19 12 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 5 1 1 1 1 1 1 0 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 (Enter /home/kwy/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.392 1.3944 1.0919 1.3908 1.0896 1.3899 2.0884 1.393 1.0891 1.3937 1.0918 1.0922 1.9069 1.9308 1.9279 2.0922 2.2306 2.1366 1.8957 1.896 1.8892 1.9087 1.9066 1.3025 1.3082 1.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 17 23 23 23 23 23 23 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 24 25 26 25 26 26 120.3488 119.2072 120.4399 117.0248 121.4368 121.5359 124.5004 117.624 117.8732 116.9273 121.6053 121.457 120.4366 119.0927 120.467 120.7473 119.62 119.6295 96.7817 92.5784 92.6784 92.0068 90.2312 90.5511 92.0623 88.6753 87.1742 89.7287 87.4142 79.1475 84.2279 84.2098 82.2915 82.8512 90.0535 97.2945 89.381 97.0341 89.2355 96.1686 95.8805 88.3042 142.7173 108.1306 106.9134 108.151 111.0561 111.3749 111.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 13 14 17 18 19 3 13 14 17 18 19 12 12 12 16 16 16 12 12 12 16 16 16 23 17 15 20 21 22 23 17 15 20 21 22 13 3 3 18 17 17 13 3 3 18 17 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 188.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 188.7885 185.2568 181.5224 166.5194 167.061 179.8047 180.6965 181.4142 178.7266 180.6524 179.2593 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 17 13 14 15 17 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 12 0.7406 -178.6867 -179.9913 0.5814 0.0754 179.423 -179.1836 0.164 -1.4902 179.084 177.9365 -1.4893 1.3245 -177.5192 -179.251 1.9053 -85.914 4.6259 -176.7883 93.3895 94.6213 -174.8388 3.747 -86.0752 152.6796 -86.4138 34.2209 -21.9951 98.9115 -140.4539 -0.41 -179.7176 178.4355 -0.8721 -0.2481 -179.5957 179.0499 -0.2976 16.9301 109.4643 -75.7405 -163.1595 -117.8249 1.8258 121.4485 152.0453 -88.304 31.3187 -27.3661 92.2846 -148.0927 62.8534 -177.4959 -57.8731 -138.753 130.6057 40.5946 -48.6536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 366 A 343 A 644 366 2941.8601849798 26 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 45176 LenC2= 9904 LenP2D= 26441. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 343 RedAO= T EigKep= 2.87D-04 NBF= 343 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 Berny optimization. local minimum Step number 17 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00121 0.00289 0.00860 0.01771 0.01982 0.02169 0.02172 0.02180 0.02188 0.02193 0.02245 0.02814 0.02863 0.05145 0.05683 0.05828 0.07220 0.07741 0.09162 0.09215 0.10222 0.10342 0.11112 0.11524 0.11986 0.12628 0.12711 0.12836 0.12944 0.13740 0.15117 0.15980 0.15998 0.16000 0.16004 0.16011 0.18305 0.19035 0.20102 0.21756 0.22000 0.22015 0.22132 0.22576 0.23355 0.23440 0.23465 0.23581 0.24203 0.24269 0.24401 0.24678 0.24755 0.25128 0.25206 0.31144 0.34561 0.34604 0.34609 0.34894 0.34993 0.42614 0.42702 0.45931 0.46699 0.46922 0.47311 0.48448 0.65043 0.66329 0.66547 1 2 0.00008417 0.00000002 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63036 2.63462 2.06324 2.62845 2.05934 2.62684 3.94482 2.63181 2.05813 2.63340 2.06319 2.06389 3.60177 3.64815 3.64235 3.96714 4.21419 4.03232 3.58201 3.58428 3.57057 3.60824 3.60187 2.45971 2.47222 2.46219 2.10028 2.08072 2.10210 2.04252 2.11951 2.12111 2.17298 2.05310 2.05534 2.04034 2.12217 2.12029 2.10246 2.07846 2.10213 2.10758 2.08772 2.08783 1.71975 1.61704 1.62289 1.55705 1.56400 1.56863 1.62521 1.53178 1.53488 1.60546 1.50925 1.38173 1.47019 1.46001 1.43656 1.46129 1.57442 1.69830 1.56218 1.68895 1.55663 1.67801 1.67239 1.53851 2.45905 1.88239 1.86630 1.88952 1.93983 1.94456 1.93793 3.34496 3.27680 3.23993 3.16849 2.90675 2.92130 3.15099 3.18122 3.14729 3.13372 3.15713 3.12431 0.01188 -3.11950 3.13962 0.00824 -0.00223 3.12767 -3.12981 0.00009 -0.02274 -3.09869 3.10863 0.03268 0.02235 -3.08943 3.09822 -0.01356 -1.58875 -0.01788 3.11801 1.51322 1.61397 -3.09835 0.03755 -1.56725 2.43492 -1.74332 0.37915 -0.53620 1.56875 -2.59197 -0.01114 -3.13579 3.10068 -0.02398 0.00185 -3.12805 3.12628 -0.00362 0.68822 2.30584 -0.93423 -2.43567 -2.18253 -0.09485 1.99442 2.53862 -1.65688 0.43238 -0.61727 1.47042 -2.72350 1.00069 3.08838 -1.10555 -2.66730 2.03020 0.45876 -1.09412 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 0.00000 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 0.00000 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 0.00000 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 -0.00002 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 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00004 0.00003 0.00006 0.00004 0.00004 0.00003 0.00006 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00020 -0.00021 0.00009 0.00008 0.00009 0.00008 0.00008 0.00009 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 0.00013 0.00014 0.00014 0.00013 -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 0.00000 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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00006 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 0.00007 0.00005 0.00004 0.00004 0.00006 0.00013 0.00013 0.00013 0.00011 0.00012 0.00011 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00023 -0.00022 -0.00023 -0.00024 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00006 0.00006 0.00006 0.00017 0.00018 0.00018 0.00017 2.63036 2.63462 2.06324 2.62845 2.05934 2.62684 3.94483 2.63181 2.05813 2.63340 2.06319 2.06389 3.60177 3.64816 3.64235 3.96713 4.21419 4.03232 3.58201 3.58427 3.57057 3.60824 3.60187 2.45971 2.47222 2.46219 2.10028 2.08072 2.10210 2.04252 2.11951 2.12111 2.17297 2.05310 2.05534 2.04034 2.12217 2.12028 2.10246 2.07846 2.10213 2.10758 2.08772 2.08783 1.71975 1.61704 1.62289 1.55706 1.56400 1.56863 1.62520 1.53180 1.53487 1.60544 1.50926 1.38173 1.47021 1.46001 1.43655 1.46128 1.57441 1.69830 1.56218 1.68895 1.55664 1.67800 1.67239 1.53852 2.45910 1.88239 1.86631 1.88952 1.93982 1.94456 1.93793 3.34495 3.27681 3.23993 3.16851 2.90676 2.92129 3.15099 3.18120 3.14729 3.13371 3.15712 3.12433 0.01189 -3.11950 3.13962 0.00824 -0.00224 3.12766 -3.12981 0.00009 -0.02275 -3.09870 3.10863 0.03267 0.02235 -3.08943 3.09822 -0.01355 -1.58870 -0.01783 3.11806 1.51328 1.61402 -3.09830 0.03759 -1.56718 2.43505 -1.74319 0.37927 -0.53609 1.56887 -2.59186 -0.01113 -3.13579 3.10068 -0.02398 0.00185 -3.12805 3.12628 -0.00362 0.68800 2.30561 -0.93445 -2.43591 -2.18246 -0.09478 1.99449 2.53869 -1.65681 0.43246 -0.61719 1.47049 -2.72342 1.00075 3.08843 -1.10549 -2.66713 2.03038 0.45893 -1.09395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000322 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.867248e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.3919 1.3942 1.0918 1.3909 1.0898 1.3901 2.0875 1.3927 1.0891 1.3935 1.0918 1.0922 1.906 1.9305 1.9275 2.0993 2.2301 2.1338 1.8955 1.8967 1.8895 1.9094 1.906 1.3016 1.3082 1.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 17 23 23 23 23 23 23 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 24 25 26 25 26 26 120.3373 119.2165 120.4414 117.0278 121.439 121.5305 124.5023 117.6337 117.7621 116.9027 121.5912 121.4835 120.4623 119.0871 120.4434 120.7553 119.6175 119.6238 98.5345 92.6494 92.9849 89.2123 89.6108 89.8758 93.1175 87.7647 87.9422 91.9861 86.4738 79.167 84.2357 83.6523 82.3089 83.7258 90.2074 97.3055 89.5064 96.7697 89.1885 96.1427 95.8209 88.1502 140.8931 107.853 106.9311 108.2616 111.1438 111.4151 111.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 13 14 17 18 19 3 13 14 17 18 12 12 12 16 16 16 12 12 12 16 16 23 17 15 20 21 22 23 17 15 20 21 13 3 3 18 17 17 13 3 3 18 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 191.652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.7468 185.6343 181.5412 166.5446 167.3781 180.5385 182.2704 180.3265 179.549 180.89 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 17 13 14 15 17 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 0.6805 -178.7343 179.887 0.4722 -0.128 179.202 -179.3247 0.0054 -1.303 -177.5419 178.1112 1.8723 1.2806 -177.0113 177.515 -0.7769 -91.0286 -1.0247 178.6489 86.7009 92.4738 -177.5222 2.1513 -89.7966 139.5106 -99.8847 21.7236 -30.722 89.8827 -148.5091 -0.6382 -179.6678 177.6556 -1.3739 0.1062 -179.2238 179.1225 -0.2075 39.4323 132.1147 -53.5273 -139.5539 -125.0499 -5.4344 114.2717 145.4522 -94.9323 24.7738 -35.3669 84.2486 -156.0453 57.3353 176.9509 -63.3431 -152.8251 116.3217 26.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0334112199 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391972 0.000000 2.372999 1.390778 0.000000 2.812253 2.460839 1.389864 0.000000 2.423581 2.810212 2.371846 1.392985 0.000000 1.394359 2.417263 2.728704 2.418643 1.393713 0.000000 1.091866 2.147798 3.367709 3.904070 3.413472 2.163114 0.000000 2.169567 1.089634 2.169520 3.442635 3.899562 3.413231 2.493204 0.000000 3.900944 3.442623 2.168927 1.089052 2.170207 3.413731 4.992681 4.333904 0.000000 3.413659 3.901906 3.365885 2.147394 1.091774 2.162743 4.316077 4.991175 2.492329 0.000000 2.154687 3.403230 3.820942 3.404498 2.154209 1.092241 2.487386 4.313245 4.313561 2.487301 0.000000 4.301071 2.998202 2.088418 3.001209 4.303286 4.817075 5.145526 3.070794 3.077583 5.148277 5.909316 0.000000 4.856920 3.677480 2.989687 3.775118 4.931679 5.377806 5.617170 3.681269 3.856096 5.732206 6.411307 1.906884 0.000000 4.274057 2.907564 2.907294 4.234556 5.253750 5.267682 4.764064 2.278850 4.678950 6.270010 6.296512 1.930822 2.719190 0.000000 5.257200 4.235253 2.907700 2.914699 4.282703 5.273701 6.273470 4.677582 2.294150 4.774427 6.303415 1.927934 2.724674 3.854402 0.000000 5.202075 4.526912 3.975433 4.176797 4.902293 5.366819 5.915092 4.807407 4.207018 5.438120 6.176962 4.007041 5.892652 4.594658 4.298238 0.000000 4.885177 3.751247 3.007484 3.665277 4.819092 5.327804 5.670920 3.815903 3.663388 5.567973 6.347229 2.092237 3.987318 2.814027 2.838343 2.136634 0.000000 6.015402 5.212536 5.010167 5.616129 6.360626 6.539411 6.494497 5.096770 5.798394 7.054206 7.347032 4.668531 6.524880 4.545333 5.479885 1.895719 2.710024 0.000000 6.869939 6.042695 5.219898 5.305257 6.239079 6.955014 7.666973 6.283184 4.969345 6.635494 7.808546 4.616145 6.434378 5.487952 4.404824 1.895980 2.709716 2.682388 0.000000 6.077995 5.776265 5.385558 5.302558 5.633181 6.010131 6.672079 6.160383 5.351461 5.934135 6.565819 5.815062 7.660090 6.346932 5.921522 1.889239 4.025275 2.841206 2.835710 0.000000 4.830892 4.311683 3.354874 2.944765 3.680713 4.562675 5.765303 4.957810 2.660581 3.973599 5.366657 3.756674 5.398351 5.001360 3.318603 1.908731 2.667282 3.778094 2.672344 2.826208 0.000000 3.531101 3.066883 3.034151 3.476458 3.883743 3.908349 4.101743 3.361009 3.997136 4.633104 4.675418 3.836642 5.521448 3.972856 4.653489 1.906555 2.680720 2.674061 3.778241 2.818199 2.657597 0.000000 6.458601 5.104440 4.306201 5.099434 6.454966 7.030670 7.219121 4.904049 4.896286 7.212608 8.121890 2.230633 2.986313 2.877348 2.881771 4.824344 2.756041 4.978089 4.650780 6.694462 4.981169 5.301129 0.000000 7.113958 5.838087 4.833782 5.332228 6.711443 7.484345 7.969062 5.815806 4.886697 7.319992 8.558717 2.912136 3.831534 3.990493 2.739415 4.678674 2.908634 5.043394 4.040357 6.440960 4.679829 5.574757 1.302521 0.000000 7.032772 5.680029 4.932167 5.732363 7.075376 7.632728 7.761437 5.426328 5.525282 7.829701 8.718933 2.895699 2.758939 3.387204 3.440921 6.083161 3.980463 6.242329 5.921469 7.959978 6.077562 6.404424 1.308214 2.152301 0.000000 6.727868 5.358764 4.826611 5.796169 7.075874 7.472029 7.354410 4.945778 5.749635 7.913784 8.545261 2.912608 3.865597 2.762363 3.973586 4.771294 2.842217 4.420707 4.655462 6.599234 5.408205 5.224965 1.302715 2.151861 2.152036 0.000000 C7H5F12SbTe 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676348 0.1771980 0.1287834 -24.88217 -24.88068 -24.88062 -24.83007 -24.80532 -24.79836 -24.79826 -24.76278 -24.76211 -24.76173 -24.75859 -24.75844 -10.56566 -10.33374 -10.29964 -10.29852 -10.28846 -10.28659 -10.28605 -6.52308 -5.89898 -4.64944 -4.64770 -4.63832 -4.12153 -4.11759 -4.11749 -1.83210 -1.82591 -1.81968 -1.81901 -1.81779 -1.47382 -1.47341 -1.45704 -1.45687 -1.45327 -1.42081 -1.32460 -1.32435 -1.24715 -1.22986 -1.21046 -1.19809 -1.19368 -1.16947 -1.16905 -1.15028 -1.13392 -0.93537 -0.83776 -0.81760 -0.80189 -0.75877 -0.69097 -0.68989 -0.68542 -0.67478 -0.65628 -0.64142 -0.58740 -0.58472 -0.57092 -0.55727 -0.55675 -0.53525 -0.52850 -0.52620 -0.52142 -0.51940 -0.51374 -0.51037 -0.50375 -0.50032 -0.49619 -0.49290 -0.49070 -0.47706 -0.46624 -0.46446 -0.45810 -0.45696 -0.45464 -0.44556 -0.44415 -0.43994 -0.43537 -0.43469 -0.42666 -0.42464 -0.41906 -0.41810 -0.41593 -0.41117 -0.41033 -0.40872 -0.40048 -0.39873 -0.39455 -0.32647 -0.31494 -0.14607 -0.09862 -0.08175 -0.05096 -0.02472 -0.01855 0.04363 0.07664 0.08432 0.08781 0.10544 0.10779 0.11060 0.11613 0.12817 0.14237 0.14749 0.15243 0.16250 0.21423 0.24118 0.24852 0.25839 0.27258 0.27761 0.28704 0.30134 0.30599 0.31964 0.32393 0.34493 0.34649 0.36243 0.36822 0.38161 0.39511 0.40696 0.41303 0.42071 0.43279 0.44678 0.45306 0.46181 0.46266 0.50126 0.50431 0.51594 0.53432 0.53848 0.56980 0.59365 0.60976 0.61045 0.62003 0.63093 0.63775 0.65373 0.66896 0.67110 0.68323 0.70596 0.72473 0.73176 0.74067 0.78107 0.78415 0.80964 0.81141 0.83183 0.83891 0.89701 1.00952 1.02838 1.04224 1.04760 1.08008 1.10274 1.12100 1.14191 1.14926 1.15924 1.17637 1.18067 1.18300 1.18881 1.19619 1.20077 1.20195 1.21192 1.21866 1.22217 1.22863 1.23840 1.24168 1.24592 1.25951 1.26598 1.26883 1.28144 1.29435 1.29605 1.30659 1.32254 1.33212 1.34793 1.35152 1.36064 1.37547 1.39291 1.40118 1.42194 1.43243 1.44829 1.45134 1.46229 1.49268 1.53315 1.54023 1.56362 1.63359 1.64331 1.65405 1.67151 1.69127 1.69508 1.71008 1.71728 1.72526 1.74407 1.75907 1.76076 1.77306 1.78240 1.79210 1.79667 1.80327 1.80979 1.83130 1.84673 1.86018 1.87966 1.91992 1.92266 1.92846 1.94525 1.95999 2.00121 2.00842 2.01988 2.06584 2.07749 2.12817 2.13813 2.14233 2.18994 2.22057 2.26559 2.27490 2.29712 2.32292 2.32786 2.49706 2.57786 2.59278 2.60854 2.70503 2.70722 2.78510 2.83521 2.85903 2.93941 2.97056 2.97084 2.97924 2.98339 2.98408 2.98926 2.99814 3.00477 3.01632 3.02485 3.03374 3.03927 3.04419 3.04527 3.04924 3.05016 3.05059 3.05089 3.05276 3.05606 3.05948 3.07208 3.07487 3.08051 3.08319 3.08473 3.08669 3.08787 3.08837 3.08927 3.08980 3.09106 3.09202 3.09545 3.09714 3.09931 3.10765 3.10864 3.11644 3.11773 3.13790 3.15825 3.16341 3.17013 3.17910 3.20434 3.21424 3.24001 3.24158 3.24776 3.27790 3.27896 3.29759 3.34539 3.48682 3.51115 3.53895 3.54136 3.55065 3.58106 3.70481 3.83519 3.84103 19.07155 19.10320 19.15352 19.37731 19.61157 19.68376 52.71602 54.71904 1-A. 4.0966 4.6233 0.0423 6.1772 -167.7950 -132.5334 -154.6993 -12.7011 1.7306 0.5694 -16.1191 19.1425 -3.0234 -12.7011 1.7306 0.5694 11.9747 -12.7185 -0.6798 -9.6693 -48.2922 -0.0706 -4.8867 -8.0437 5.0361 5.1246 -4007.2752 -2998.1499 -874.5185 -31.8486 -7.5403 -144.5005 19.7083 3.5890 8.0283 -1196.7012 -797.2193 -652.5870 -0.9826 17.0563 -0.0829 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391929 0.000000 2.373117 1.390915 0.000000 2.812540 2.461158 1.390064 0.000000 2.423369 2.809851 2.371455 1.392693 0.000000 1.394181 2.416932 2.728452 2.418546 1.393536 0.000000 1.091820 2.147821 3.367847 3.904305 3.413214 2.162932 0.000000 2.169656 1.089758 2.169691 3.443058 3.899356 3.413068 2.493385 0.000000 3.901083 3.442758 2.169015 1.089118 2.170272 3.413642 4.992725 4.334071 0.000000 3.413286 3.901557 3.365599 2.147086 1.091791 2.162348 4.315579 4.990991 2.492480 0.000000 2.154434 3.402848 3.820597 3.404169 2.153924 1.092162 2.487126 4.313036 4.313191 2.486608 0.000000 4.299955 2.997629 2.087511 2.998880 4.300506 4.814854 5.144590 3.070571 3.073776 5.145117 5.906728 0.000000 4.973722 3.774624 3.028426 3.791225 4.986095 5.475688 5.753272 3.784652 3.823515 5.773106 6.520157 1.905974 0.000000 4.273043 2.906622 2.908122 4.236518 5.254534 5.267350 4.762376 2.276376 4.681486 6.271346 6.295921 1.930520 2.703638 0.000000 5.264543 4.241678 2.914069 2.919828 4.288571 5.280653 6.280683 4.682463 2.294021 4.779158 6.310094 1.927450 2.707742 3.853292 0.000000 5.153254 4.528553 3.964166 4.098956 4.785268 5.264067 5.876223 4.857176 4.115183 5.290581 6.052112 3.989020 5.863392 4.749323 4.128759 0.000000 4.705482 3.596870 2.940127 3.636512 4.734892 5.178450 5.462893 3.648768 3.708088 5.506428 6.183111 2.099320 3.995388 2.796052 2.898738 2.133810 0.000000 5.794015 5.105486 4.956517 5.495630 6.134753 6.267211 6.249531 5.056749 5.717822 6.801599 7.019336 4.745089 6.625862 4.783136 5.449475 1.895516 2.708074 0.000000 6.814572 5.984137 5.188915 5.308681 6.238739 6.924043 7.596818 6.206811 4.995108 6.655444 7.775811 4.488357 6.264789 5.435947 4.228736 1.896717 2.693648 2.686362 0.000000 6.149395 5.884338 5.416094 5.216873 5.523463 5.978179 6.787543 6.340205 5.192828 5.746637 6.511288 5.792977 7.618200 6.572835 5.659723 1.889462 4.022879 2.841461 2.830637 0.000000 4.962253 4.409452 3.393183 2.961507 3.756063 4.684699 5.914861 5.055136 2.583142 4.029914 5.500461 3.625166 5.216595 5.036260 2.977412 1.909400 2.666160 3.778603 2.672220 2.826299 0.000000 3.462012 3.153057 3.050144 3.291111 3.585023 3.661468 4.078293 3.594969 3.792505 4.260949 4.379247 3.959211 5.664384 4.360453 4.548207 1.906028 2.701319 2.676504 3.779559 2.816649 2.654016 0.000000 6.438746 5.091829 4.295239 5.080713 6.430091 7.005349 7.199092 4.897218 4.876422 7.184744 8.093027 2.230052 3.011341 2.896698 2.856477 4.714305 2.760525 5.076638 4.329806 6.538138 4.689101 5.401632 0.000000 7.017960 5.759587 4.787002 5.291906 6.645459 7.393680 7.859688 5.734916 4.874091 7.259315 8.457337 2.906395 3.915754 3.968252 2.766148 4.350520 2.832327 4.914763 3.520000 6.013777 4.222737 5.445920 1.301620 0.000000 7.105050 5.753167 4.946068 5.696975 7.060465 7.665551 7.861812 5.536923 5.437172 7.789885 8.756061 2.895494 2.795637 3.487692 3.316222 5.953812 3.985526 6.377538 5.536258 7.765904 5.701110 6.535832 1.308244 2.152715 0.000000 6.684997 5.322625 4.822032 5.806589 7.070534 7.443366 7.296503 4.894313 5.780528 7.916491 8.510523 2.914062 3.821961 2.741900 3.991482 4.859124 2.920229 4.714410 4.516704 6.684887 5.312148 5.503314 1.302937 2.151814 2.152397 0.000000 C7H5F12SbTe 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695422 0.1803980 0.1307480 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 362 361 362 362 362 MxSgAt= 26 MxSgA2= 26. 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 45176 LenC2= 9939 LenP2D= 26562. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 343 RedAO= T EigKep= 2.90D-04 NBF= 343 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 364 362 363 363 364 MxSgAt= 26 MxSgA2= 26. 1 1.61170827e+00 1.81893982e+00 1.66503847e-02 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 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 51 9 9 9 9 9 9 6 9 9 9 -0.000128573 -0.000073600 0.000055549 -0.000081948 -0.000002114 -0.000009115 -0.000016710 0.000019616 0.000036354 0.000011871 0.000030176 -0.000005092 -0.000044460 -0.000053828 0.000056425 -0.000142187 -0.000052102 -0.000007951 -0.000017301 -0.000032256 -0.000024698 -0.000008492 -0.000015087 -0.000010498 0.000004237 0.000014961 0.000026028 -0.000004629 -0.000001419 0.000001368 -0.000010001 -0.000043776 -0.000003668 0.000330019 -0.000104302 -0.000053105 -0.000004365 -0.000046473 -0.000105677 0.000143370 0.000012913 -0.000023338 -0.000051197 0.000023353 -0.000012182 0.000156854 0.000217956 -0.000018845 0.000043452 0.000076895 0.000114269 -0.000005196 0.000025569 -0.000037403 0.000107542 0.000027207 0.000012638 -0.000005880 -0.000049133 -0.000076149 0.000066923 0.000038167 0.000030688 -0.000071328 0.000050999 -0.000016446 -0.000038177 -0.000022377 0.000005352 -0.000108294 0.000014001 0.000065851 -0.000101182 -0.000072041 -0.000032061 -0.000024345 0.000016695 0.000031706 0.000330019 0.000071554 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -1973.62376451798 -1973.62376555375 -0.000001035773 -1973.62376556529 -0.000000011543 -1973.62376556752 -0.000000002225 -1973.62376556846 -0.000000000940 -1973.62376556849 -0.000000000029 -1973.62376556852 -0.000000000035 -1973.62376557 7 1.652695209889e+03 -1.046367423977e+04 3.883174825855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421482452 LenY= 13421348055 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT10975S 2021-06-24T18:52:37.000 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 C C C C C C H H H H H Te F F F Sb F F F F F F C F F F -0.017213 0.050933 -0.336559 0.059722 -0.021714 0.023772 0.052352 0.070376 0.075259 0.053950 0.049309 1.645050 -0.355491 -0.379856 -0.376118 1.718108 -0.437648 -0.374385 -0.374818 -0.372681 -0.394125 -0.390933 0.356258 -0.103010 -0.116362 -0.104177 -0.00000 -24.88262 -24.88127 -24.88054 -24.82868 -24.80642 -24.79859 -24.79728 -24.76276 -24.76149 -24.76104 -24.75836 -24.75796 -10.56611 -10.33373 -10.29979 -10.29802 -10.28823 -10.28671 -10.28584 -6.52309 -5.89851 -4.64941 -4.64769 -4.63840 -4.12103 -4.11717 -4.11700 -1.83206 -1.82587 -1.81972 -1.81906 -1.81784 -1.47338 -1.47295 -1.45660 -1.45634 -1.45283 -1.42115 -1.32496 -1.32476 -1.24601 -1.23038 -1.21017 -1.19757 -1.19349 -1.16946 -1.16835 -1.14970 -1.13358 -0.93534 -0.83789 -0.81758 -0.80189 -0.75875 -0.69130 -0.69003 -0.68538 -0.67477 -0.65578 -0.64154 -0.58679 -0.58471 -0.57065 -0.55737 -0.55688 -0.53396 -0.52873 -0.52723 -0.52152 -0.51877 -0.51377 -0.51155 -0.50379 -0.49947 -0.49587 -0.49236 -0.49037 -0.47830 -0.46536 -0.46449 -0.45747 -0.45691 -0.45457 -0.44494 -0.44415 -0.43973 -0.43539 -0.43424 -0.42584 -0.42384 -0.41873 -0.41772 -0.41545 -0.41077 -0.40972 -0.40847 -0.40021 -0.39831 -0.39466 -0.32660 -0.31520 -0.14562 -0.09847 -0.08141 -0.05121 -0.02490 -0.01914 0.04321 0.07567 0.08385 0.08810 0.10585 0.10820 0.11070 0.11641 0.12868 0.14250 0.14897 0.15424 0.16196 0.21571 0.24075 0.24870 0.25828 0.27241 0.27655 0.28911 0.30007 0.30834 0.31865 0.32371 0.34551 0.34691 0.36158 0.36802 0.38179 0.39499 0.40495 0.41166 0.42174 0.43384 0.44560 0.45333 0.46223 0.46445 0.50172 0.50244 0.51977 0.53352 0.54235 0.57612 0.59352 0.60991 0.61059 0.62065 0.63259 0.63793 0.65369 0.66636 0.67022 0.68392 0.70588 0.72393 0.73189 0.74190 0.78033 0.78583 0.80442 0.81027 0.83031 0.83853 0.89650 1.00869 1.02778 1.04289 1.04577 1.08101 1.10504 1.12140 1.14093 1.14596 1.15822 1.16885 1.18143 1.18628 1.19242 1.19762 1.20104 1.20588 1.20916 1.22003 1.22148 1.22912 1.23339 1.24116 1.24287 1.26378 1.26562 1.26760 1.29279 1.29458 1.30281 1.31420 1.32697 1.33134 1.34821 1.35139 1.35484 1.36761 1.39203 1.40379 1.41756 1.43475 1.44523 1.45448 1.46753 1.48430 1.53469 1.54318 1.56500 1.63317 1.64197 1.65329 1.66998 1.68870 1.69240 1.70854 1.71780 1.72363 1.73428 1.75189 1.76197 1.77013 1.78187 1.79289 1.80229 1.80322 1.81342 1.83343 1.84788 1.86757 1.88214 1.91906 1.92151 1.92530 1.94512 1.95934 1.99868 2.01008 2.01985 2.06828 2.08443 2.12900 2.13449 2.14113 2.18723 2.22190 2.26501 2.27520 2.29671 2.32170 2.33139 2.49736 2.57465 2.59140 2.60884 2.70516 2.70803 2.78527 2.83530 2.85697 2.93917 2.97028 2.97115 2.97891 2.98302 2.98402 2.98930 2.99814 3.00770 3.01707 3.02772 3.03451 3.04069 3.04332 3.04589 3.04853 3.05034 3.05085 3.05182 3.05288 3.05456 3.05869 3.07130 3.07398 3.08129 3.08301 3.08472 3.08719 3.08738 3.08953 3.08995 3.09020 3.09177 3.09398 3.09407 3.09769 3.10025 3.10627 3.11084 3.11729 3.11907 3.13888 3.15761 3.16101 3.17201 3.17967 3.20597 3.21564 3.24043 3.24287 3.25062 3.27745 3.27903 3.29826 3.34481 3.48601 3.51276 3.53962 3.54295 3.55151 3.58138 3.70547 3.83589 3.84167 19.07509 19.10765 19.15821 19.37241 19.61539 19.68244 52.72178 54.71847 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 C C C C C C H H H H H Te F F F Sb F F F F F F C F F F -0.013945 0.044429 -0.334065 0.052732 -0.018314 0.025826 0.052180 0.070368 0.078226 0.054004 0.049355 1.638685 -0.352624 -0.379620 -0.375081 1.715790 -0.438130 -0.373950 -0.377131 -0.372904 -0.394488 -0.389896 0.358920 -0.099378 -0.116311 -0.104676 -0.00000 1.52184058e+00 1.84145767e+00 5.80681221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8681 4.6805 0.1476 6.0738 -167.1653 -133.2818 -154.7313 -13.5060 2.2416 0.5847 -15.4392 18.4443 -3.0052 -13.5060 2.2416 0.5847 14.0220 -17.6484 -1.9060 -12.2964 -44.2553 -0.1558 -4.6422 -8.9232 6.6443 5.4445 -3932.7512 -3008.3556 -871.8221 -25.7505 -9.6307 -143.5773 27.5627 4.6502 9.7296 -1165.0974 -789.4256 -644.0278 -3.0676 19.8843 0.6284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1973.6237656 2.96E-9 8.839E-7 -14.873075,17.0816026,-2.2085276,-2.1413783,1.605395,0.312962 C01 [X(C7H5F12Sb1Te1)] 1.9585471 1.3657896 0.095126 0.000000563 0.000000195 0.000000358 -0.000001008 0.000000559 0.000001045 0.000000159 -0.000001420 0.000000691 0.000001092 0.000001084 -0.000000212 0.000000390 -0.000000150 0.000000050 0.000000606 0.000000200 0.000000042 -0.000000249 -0.000000218 0.000000309 -0.000000596 -0.000000146 0.000000219 0.000000861 -0.000000044 0.000000238 0.000001541 0.000000219 -0.000000079 0.000000930 0.000000054 0.000000088 -0.000000765 -0.000000497 -0.000000665 -0.000000077 -0.000001035 0.000001635 -0.000000221 -0.000000562 0.000001089 0.000001765 -0.000000516 0.000000996 -0.000000886 -0.000000116 0.000001001 -0.000000129 0.000001037 -0.000002780 -0.000002102 0.000000707 -0.000001446 -0.000000293 0.000000320 -0.000000825 0.000000002 0.000001013 -0.000001849 0.000001019 0.000000620 -0.000000969 -0.000000023 0.000000372 -0.000000493 0.000001474 0.000000058 -0.000000055 -0.000000665 -0.000000418 -0.000000185 -0.000001830 -0.000000634 0.000001070 -0.000001558 -0.000000682 0.000000725 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 72 C1[X(C7H5F12SbTe)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPFreq 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 121 19 19 19 19 19 19 12 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 5 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5720.0000000 6.7500000 6.7500000 6.7500000 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SbF6_PhTeF3CF3_PhTS_5mem_RC.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.3919 1.3942 1.0918 1.3909 1.0898 1.3901 2.0875 1.3927 1.0891 1.3935 1.0918 1.0922 1.906 1.9305 1.9275 2.0993 2.2301 2.1338 1.8955 1.8967 1.8895 1.9094 1.906 1.3016 1.3082 1.3029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 17 23 23 23 23 23 23 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 24 25 26 25 26 26 120.3373 119.2165 120.4414 117.0278 121.439 121.5305 124.5023 117.6337 117.7621 116.9027 121.5912 121.4835 120.4623 119.0871 120.4434 120.7553 119.6175 119.6238 98.5345 92.6494 92.9849 89.2123 89.6108 89.8758 93.1175 87.7647 87.9422 91.9861 86.4738 79.167 84.2357 83.6523 82.3089 83.7258 90.2074 97.3055 89.5064 96.7697 89.1885 96.1427 95.8209 88.1502 140.8931 107.853 106.9311 108.2616 111.1438 111.4151 111.035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 13 14 17 18 19 3 13 14 17 18 19 12 12 12 16 16 16 12 12 12 16 16 16 23 17 15 20 21 22 23 17 15 20 21 22 13 3 3 18 17 17 13 3 3 18 17 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 191.652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.7468 185.6343 181.5412 166.5446 167.3781 180.5385 182.2704 180.3265 179.549 180.89 179.0101 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 17 13 14 15 17 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 12 0.6805 -178.7343 179.887 0.4722 -0.128 179.202 -179.3247 0.0054 -1.303 -177.5419 178.1112 1.8723 1.2806 -177.0113 177.515 -0.7769 -91.0286 -1.0247 178.6489 86.7009 92.4738 -177.5222 2.1513 -89.7966 139.5106 -99.8847 21.7236 -30.722 89.8827 -148.5091 -0.6382 -179.6678 177.6556 -1.3739 0.1062 -179.2238 179.1225 -0.2075 39.4323 132.1147 -53.5273 -139.5539 -125.0499 -5.4344 114.2717 145.4522 -94.9323 24.7738 -35.3669 84.2486 -156.0453 57.3353 176.9509 -63.3431 -152.8251 116.3217 26.2848 -62.6883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00030 0.00106 0.00239 0.00739 0.01551 0.01685 0.01708 0.01918 0.02188 0.02323 0.02578 0.02696 0.02862 0.02911 0.03034 0.04116 0.04673 0.05444 0.05858 0.06098 0.06174 0.06561 0.06890 0.08008 0.08231 0.09360 0.10024 0.10335 0.10837 0.11220 0.11460 0.11548 0.11897 0.12087 0.12220 0.12362 0.12688 0.13189 0.13576 0.14179 0.14737 0.15028 0.18455 0.19069 0.19372 0.19579 0.22514 0.24066 0.25758 0.26503 0.26984 0.28112 0.28292 0.28906 0.29653 0.30558 0.30830 0.36671 0.36743 0.36848 0.36914 0.37361 0.37513 0.39465 0.43589 0.43721 0.44044 0.44400 0.49210 0.49678 0.53669 0.61628 Angle between quadratic step and forces= 79.02 degrees. 1 2 0.00009691 0.00000002 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63036 2.63462 2.06324 2.62845 2.05934 2.62684 3.94482 2.63181 2.05813 2.63340 2.06319 2.06389 3.60177 3.64815 3.64235 3.96714 4.21419 4.03232 3.58201 3.58428 3.57057 3.60824 3.60187 2.45971 2.47222 2.46219 2.10028 2.08072 2.10210 2.04252 2.11951 2.12111 2.17298 2.05310 2.05534 2.04034 2.12217 2.12029 2.10246 2.07846 2.10213 2.10758 2.08772 2.08783 1.71975 1.61704 1.62289 1.55705 1.56400 1.56863 1.62521 1.53178 1.53488 1.60546 1.50925 1.38173 1.47019 1.46001 1.43656 1.46129 1.57442 1.69830 1.56218 1.68895 1.55663 1.67801 1.67239 1.53851 2.45905 1.88239 1.86630 1.88952 1.93983 1.94456 1.93793 3.34496 3.27680 3.23993 3.16849 2.90675 2.92130 3.15099 3.18122 3.14729 3.13372 3.15713 3.12431 0.01188 -3.11950 3.13962 0.00824 -0.00223 3.12767 -3.12981 0.00009 -0.02274 -3.09869 3.10863 0.03268 0.02235 -3.08943 3.09822 -0.01356 -1.58875 -0.01788 3.11801 1.51322 1.61397 -3.09835 0.03755 -1.56725 2.43492 -1.74332 0.37915 -0.53620 1.56875 -2.59197 -0.01114 -3.13579 3.10068 -0.02398 0.00185 -3.12805 3.12628 -0.00362 0.68822 2.30584 -0.93423 -2.43567 -2.18253 -0.09485 1.99442 2.53862 -1.65688 0.43238 -0.61727 1.47042 -2.72350 1.00069 3.08838 -1.10555 -2.66730 2.03020 0.45876 -1.09412 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00001 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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00007 0.00006 0.00007 0.00008 0.00006 0.00005 0.00006 0.00007 0.00013 0.00014 0.00013 0.00011 0.00012 0.00012 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00028 -0.00028 -0.00028 -0.00029 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00005 0.00005 0.00005 0.00022 0.00023 0.00022 0.00021 -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 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00007 0.00006 0.00007 0.00008 0.00006 0.00005 0.00006 0.00007 0.00013 0.00014 0.00013 0.00011 0.00012 0.00012 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00028 -0.00028 -0.00028 -0.00029 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00005 0.00005 0.00005 0.00022 0.00023 0.00022 0.00021 2.63036 2.63462 2.06324 2.62845 2.05934 2.62684 3.94483 2.63181 2.05813 2.63340 2.06319 2.06389 3.60177 3.64816 3.64235 3.96713 4.21419 4.03232 3.58201 3.58427 3.57057 3.60825 3.60187 2.45971 2.47222 2.46219 2.10028 2.08072 2.10210 2.04252 2.11951 2.12111 2.17297 2.05310 2.05534 2.04034 2.12217 2.12028 2.10246 2.07846 2.10213 2.10758 2.08772 2.08783 1.71975 1.61704 1.62289 1.55706 1.56400 1.56863 1.62520 1.53180 1.53488 1.60544 1.50926 1.38172 1.47023 1.46001 1.43654 1.46129 1.57441 1.69830 1.56217 1.68895 1.55664 1.67800 1.67239 1.53852 2.45912 1.88239 1.86630 1.88952 1.93982 1.94456 1.93793 3.34495 3.27681 3.23993 3.16853 2.90676 2.92129 3.15099 3.18120 3.14729 3.13372 3.15713 3.12434 0.01189 -3.11950 3.13962 0.00824 -0.00224 3.12766 -3.12980 0.00010 -0.02275 -3.09871 3.10863 0.03267 0.02235 -3.08943 3.09823 -0.01355 -1.58868 -0.01782 3.11808 1.51330 1.61403 -3.09830 0.03760 -1.56717 2.43505 -1.74318 0.37928 -0.53609 1.56887 -2.59186 -0.01113 -3.13579 3.10068 -0.02398 0.00185 -3.12805 3.12628 -0.00362 0.68794 2.30556 -0.93451 -2.43596 -2.18247 -0.09479 1.99448 2.53869 -1.65681 0.43245 -0.61720 1.47048 -2.72344 1.00074 3.08842 -1.10550 -2.66708 2.03043 0.45898 -1.09391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000366 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.569959e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.3919 1.3942 1.0918 1.3909 1.0898 1.3901 2.0875 1.3927 1.0891 1.3935 1.0918 1.0922 1.906 1.9305 1.9275 2.0993 2.2301 2.1338 1.8955 1.8967 1.8895 1.9094 1.906 1.3016 1.3082 1.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 17 23 23 23 23 23 23 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 24 25 26 25 26 26 120.3373 119.2165 120.4414 117.0278 121.439 121.5305 124.5023 117.6337 117.7621 116.9027 121.5912 121.4835 120.4623 119.0871 120.4434 120.7553 119.6175 119.6238 98.5345 92.6494 92.9849 89.2123 89.6108 89.8758 93.1175 87.7647 87.9422 91.9861 86.4738 79.167 84.2357 83.6523 82.3089 83.7258 90.2074 97.3055 89.5064 96.7697 89.1885 96.1427 95.8209 88.1502 140.8931 107.853 106.9311 108.2616 111.1438 111.4151 111.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 13 14 17 18 19 3 13 14 17 18 12 12 12 16 16 16 12 12 12 16 16 23 17 15 20 21 22 23 17 15 20 21 13 3 3 18 17 17 13 3 3 18 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 191.652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.7468 185.6343 181.5412 166.5446 167.3781 180.5385 182.2704 180.3265 179.549 180.89 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 17 13 14 15 17 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 0.6805 -178.7343 179.887 0.4722 -0.128 179.202 -179.3247 0.0054 -1.303 -177.5419 178.1112 1.8723 1.2806 -177.0113 177.515 -0.7769 -91.0286 -1.0247 178.6489 86.7009 92.4738 -177.5222 2.1513 -89.7966 139.5106 -99.8847 21.7236 -30.722 89.8827 -148.5091 -0.6382 -179.6678 177.6556 -1.3739 0.1062 -179.2238 179.1225 -0.2075 39.4323 132.1147 -53.5273 -139.5539 -125.0499 -5.4344 114.2717 145.4522 -94.9323 24.7738 -35.3669 84.2486 -156.0453 57.3353 176.9509 -63.3431 -152.8251 116.3217 26.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 366 A 343 A 343 644 366 101 101 2954.2141992473 26 26 26 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0337607874 0.000000 1.391929 0.000000 2.373117 1.390915 0.000000 2.812540 2.461158 1.390064 0.000000 2.423369 2.809851 2.371455 1.392693 0.000000 1.394181 2.416932 2.728452 2.418546 1.393536 0.000000 1.091820 2.147821 3.367847 3.904305 3.413214 2.162932 0.000000 2.169656 1.089758 2.169691 3.443058 3.899356 3.413068 2.493385 0.000000 3.901083 3.442758 2.169015 1.089118 2.170272 3.413642 4.992725 4.334071 0.000000 3.413286 3.901557 3.365599 2.147086 1.091791 2.162348 4.315579 4.990991 2.492480 0.000000 2.154434 3.402848 3.820597 3.404169 2.153924 1.092162 2.487126 4.313036 4.313191 2.486608 0.000000 4.299955 2.997629 2.087511 2.998880 4.300506 4.814854 5.144590 3.070571 3.073776 5.145117 5.906728 0.000000 4.973722 3.774624 3.028426 3.791225 4.986095 5.475688 5.753272 3.784652 3.823515 5.773106 6.520157 1.905974 0.000000 4.273043 2.906622 2.908122 4.236518 5.254534 5.267350 4.762376 2.276376 4.681486 6.271346 6.295921 1.930520 2.703638 0.000000 5.264543 4.241678 2.914069 2.919828 4.288571 5.280653 6.280683 4.682463 2.294021 4.779158 6.310094 1.927450 2.707742 3.853292 0.000000 5.153254 4.528553 3.964166 4.098956 4.785268 5.264067 5.876223 4.857176 4.115183 5.290581 6.052112 3.989020 5.863392 4.749323 4.128759 0.000000 4.705482 3.596870 2.940127 3.636512 4.734892 5.178450 5.462893 3.648768 3.708088 5.506428 6.183111 2.099320 3.995388 2.796052 2.898738 2.133810 0.000000 5.794015 5.105486 4.956517 5.495630 6.134753 6.267211 6.249531 5.056749 5.717822 6.801599 7.019336 4.745089 6.625862 4.783136 5.449475 1.895516 2.708074 0.000000 6.814572 5.984137 5.188915 5.308681 6.238739 6.924043 7.596818 6.206811 4.995108 6.655444 7.775811 4.488357 6.264789 5.435947 4.228736 1.896717 2.693648 2.686362 0.000000 6.149395 5.884338 5.416094 5.216873 5.523463 5.978179 6.787543 6.340205 5.192828 5.746637 6.511288 5.792977 7.618200 6.572835 5.659723 1.889462 4.022879 2.841461 2.830637 0.000000 4.962253 4.409452 3.393183 2.961507 3.756063 4.684699 5.914861 5.055136 2.583142 4.029914 5.500461 3.625166 5.216595 5.036260 2.977412 1.909400 2.666160 3.778603 2.672220 2.826299 0.000000 3.462012 3.153057 3.050144 3.291111 3.585023 3.661468 4.078293 3.594969 3.792505 4.260949 4.379247 3.959211 5.664384 4.360453 4.548207 1.906028 2.701319 2.676504 3.779559 2.816649 2.654016 0.000000 6.438746 5.091829 4.295239 5.080713 6.430091 7.005349 7.199092 4.897218 4.876422 7.184744 8.093027 2.230052 3.011341 2.896698 2.856477 4.714305 2.760525 5.076638 4.329806 6.538138 4.689101 5.401632 0.000000 7.017960 5.759587 4.787002 5.291906 6.645459 7.393680 7.859688 5.734916 4.874091 7.259315 8.457337 2.906395 3.915754 3.968252 2.766148 4.350520 2.832327 4.914763 3.520000 6.013777 4.222737 5.445920 1.301620 0.000000 7.105050 5.753167 4.946068 5.696975 7.060465 7.665551 7.861812 5.536923 5.437172 7.789885 8.756061 2.895494 2.795637 3.487692 3.316222 5.953812 3.985526 6.377538 5.536258 7.765904 5.701110 6.535832 1.308244 2.152715 0.000000 6.684997 5.322625 4.822032 5.806589 7.070534 7.443366 7.296503 4.894313 5.780528 7.916491 8.510523 2.914062 3.821961 2.741900 3.991482 4.859124 2.920229 4.714410 4.516704 6.684887 5.312148 5.503314 1.302937 2.151814 2.152397 0.000000 C7H5F12SbTe 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695422 0.1803980 0.1307480 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 45176 LenC2= 9939 LenP2D= 26562. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 343 RedAO= T EigKep= 2.90D-04 NBF= 343 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 364 363 363 364 364 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1973.62376556851 -1973.62376557 1 1.652695215048e+03 -1.046367425178e+04 3.883174832702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421482452 LenY= 13421348055 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. 7882 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1799137446. 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= 58996 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.02D-14 1.23D-09 XBig12= 1.32D+02 4.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.02D-14 1.23D-09 XBig12= 2.61D+01 8.44D-01. 78 vectors produced by pass 2 Test12= 3.02D-14 1.23D-09 XBig12= 2.64D-01 7.89D-02. 78 vectors produced by pass 3 Test12= 3.02D-14 1.23D-09 XBig12= 3.68D-03 8.27D-03. 78 vectors produced by pass 4 Test12= 3.02D-14 1.23D-09 XBig12= 1.71D-05 5.59D-04. 78 vectors produced by pass 5 Test12= 3.02D-14 1.23D-09 XBig12= 2.59D-08 1.52D-05. 39 vectors produced by pass 6 Test12= 3.02D-14 1.23D-09 XBig12= 3.20D-11 6.56D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.23D-09 XBig12= 4.77D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 510 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.191 -30.821 168.636 6.006 3.656 124.430 174.201 -43.966 229.695 12.540 8.358 219.323 (Enter /home/kwy/g16/l716.exe) PT4492.700S 2021-06-24T18:54:08.000 -24.88262 -24.88127 -24.88055 -24.82868 -24.80642 -24.79859 -24.79728 -24.76276 -24.76149 -24.76104 -24.75836 -24.75796 -10.56611 -10.33373 -10.29979 -10.29802 -10.28823 -10.28671 -10.28584 -6.52309 -5.89851 -4.64941 -4.64769 -4.63840 -4.12103 -4.11717 -4.11700 -1.83206 -1.82587 -1.81972 -1.81906 -1.81784 -1.47338 -1.47295 -1.45660 -1.45634 -1.45283 -1.42115 -1.32496 -1.32476 -1.24601 -1.23038 -1.21017 -1.19757 -1.19349 -1.16946 -1.16835 -1.14970 -1.13358 -0.93534 -0.83789 -0.81758 -0.80189 -0.75875 -0.69130 -0.69003 -0.68538 -0.67477 -0.65578 -0.64154 -0.58679 -0.58471 -0.57065 -0.55737 -0.55688 -0.53396 -0.52873 -0.52723 -0.52152 -0.51877 -0.51377 -0.51155 -0.50379 -0.49947 -0.49587 -0.49236 -0.49037 -0.47830 -0.46536 -0.46449 -0.45747 -0.45691 -0.45457 -0.44494 -0.44415 -0.43973 -0.43539 -0.43424 -0.42584 -0.42384 -0.41873 -0.41772 -0.41545 -0.41077 -0.40972 -0.40847 -0.40021 -0.39831 -0.39466 -0.32660 -0.31520 -0.14562 -0.09847 -0.08141 -0.05120 -0.02490 -0.01914 0.04321 0.07567 0.08385 0.08810 0.10585 0.10820 0.11070 0.11641 0.12868 0.14250 0.14897 0.15424 0.16196 0.21571 0.24075 0.24870 0.25828 0.27241 0.27655 0.28911 0.30007 0.30834 0.31865 0.32371 0.34551 0.34691 0.36158 0.36802 0.38179 0.39499 0.40495 0.41166 0.42174 0.43384 0.44560 0.45333 0.46223 0.46445 0.50172 0.50244 0.51977 0.53352 0.54235 0.57612 0.59352 0.60991 0.61059 0.62065 0.63259 0.63793 0.65369 0.66636 0.67022 0.68392 0.70588 0.72393 0.73189 0.74190 0.78033 0.78583 0.80442 0.81027 0.83031 0.83853 0.89650 1.00869 1.02778 1.04289 1.04577 1.08101 1.10504 1.12140 1.14093 1.14596 1.15822 1.16885 1.18143 1.18628 1.19242 1.19762 1.20104 1.20588 1.20916 1.22003 1.22148 1.22912 1.23339 1.24116 1.24287 1.26378 1.26562 1.26760 1.29279 1.29458 1.30281 1.31420 1.32697 1.33134 1.34821 1.35139 1.35484 1.36761 1.39203 1.40379 1.41756 1.43475 1.44523 1.45448 1.46753 1.48430 1.53469 1.54318 1.56500 1.63317 1.64197 1.65329 1.66998 1.68870 1.69240 1.70854 1.71780 1.72363 1.73428 1.75189 1.76197 1.77013 1.78187 1.79289 1.80229 1.80322 1.81342 1.83343 1.84788 1.86757 1.88214 1.91906 1.92151 1.92530 1.94512 1.95934 1.99868 2.01008 2.01985 2.06828 2.08443 2.12900 2.13449 2.14113 2.18723 2.22190 2.26501 2.27520 2.29671 2.32170 2.33139 2.49736 2.57465 2.59140 2.60884 2.70516 2.70803 2.78527 2.83530 2.85697 2.93917 2.97028 2.97115 2.97891 2.98302 2.98402 2.98930 2.99814 3.00770 3.01707 3.02772 3.03451 3.04069 3.04332 3.04589 3.04853 3.05034 3.05085 3.05182 3.05288 3.05456 3.05869 3.07130 3.07398 3.08129 3.08301 3.08472 3.08719 3.08738 3.08953 3.08995 3.09020 3.09177 3.09398 3.09407 3.09769 3.10025 3.10627 3.11084 3.11729 3.11907 3.13888 3.15761 3.16101 3.17201 3.17967 3.20597 3.21564 3.24043 3.24287 3.25062 3.27745 3.27903 3.29826 3.34481 3.48601 3.51276 3.53962 3.54295 3.55151 3.58138 3.70547 3.83589 3.84167 19.07509 19.10765 19.15822 19.37241 19.61538 19.68244 52.72178 54.71847 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 C C C C C C H H H H H Te F F F Sb F F F F F F C F F F -0.013945 0.044429 -0.334065 0.052732 -0.018314 0.025825 0.052180 0.070368 0.078225 0.054003 0.049355 1.638685 -0.352624 -0.379620 -0.375081 1.715790 -0.438130 -0.373950 -0.377131 -0.372904 -0.394488 -0.389896 0.358920 -0.099378 -0.116311 -0.104676 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C Te F F F Sb F F F F F F C F F F 0.038235 0.114797 -0.334065 0.130958 0.035689 0.075181 1.638685 -0.352624 -0.379620 -0.375081 1.715790 -0.438130 -0.373950 -0.377131 -0.372904 -0.394488 -0.389896 0.358920 -0.099378 -0.116311 -0.104676 0.00000 1.52184049e+00 1.84145687e+00 5.80671138e-02 1.25190564e+02 -3.08214180e+01 1.68635845e+02 6.00579781e+00 3.65572787e+00 1.24429550e+02 -0.0009 -0.0001 0.0006 1.3666 2.8787 3.4875 19.8463 26.1906 36.4112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8292 26.1706 36.4025 40.1655 52.7094 54.5374 70.8000 82.1918 109.6058 116.4824 135.7924 154.6994 181.5399 191.8266 200.2597 205.2669 216.6832 227.4177 238.0742 249.6718 256.2567 260.7205 263.9147 269.1871 276.1476 278.6262 283.9219 295.2789 317.3143 346.8715 408.2904 458.2710 470.4522 554.7977 557.4691 600.0802 610.6341 616.5783 644.7949 659.6404 666.6595 680.4438 688.7852 697.6742 710.7295 711.2492 753.5477 777.4782 841.7739 950.7093 988.3361 1004.9888 1035.4121 1054.5332 1077.1208 1103.9636 1114.2087 1178.1695 1197.5663 1326.5254 1338.3872 1356.9780 1404.0829 1486.9724 1502.7619 1650.1122 1671.3101 3220.5414 3231.9818 3239.5622 3259.8890 3268.6657 18.7067 11.5866 15.2095 5.9700 7.0513 16.6215 8.5825 14.7645 17.6800 19.3823 18.2588 10.8612 16.9398 15.2526 12.8024 13.6761 12.1108 9.6035 14.4327 16.4558 17.7768 14.4061 19.9563 10.4641 18.9606 20.9061 14.8788 9.7953 20.1607 25.5899 2.8624 17.9605 3.8587 18.0511 18.0200 18.0625 6.4841 18.6191 19.0796 22.7139 14.0400 7.4069 2.6985 19.8206 22.9697 22.8434 1.3543 16.3723 1.2518 1.3162 6.7259 1.3783 1.3467 3.5054 2.1495 12.3569 1.4372 1.0690 1.1177 1.2811 13.3138 13.3073 8.3171 2.4910 2.1776 6.0563 6.7853 1.0879 1.0925 1.0984 1.0962 1.0959 0.0043 0.0047 0.0119 0.0057 0.0115 0.0291 0.0253 0.0588 0.1251 0.1549 0.1984 0.1531 0.3289 0.3307 0.3025 0.3395 0.3350 0.2926 0.4820 0.6044 0.6878 0.5770 0.8189 0.4467 0.8519 0.9562 0.7067 0.5032 1.1960 1.8141 0.2811 2.2224 0.5032 3.2736 3.2995 3.8322 1.4245 4.1705 4.6737 5.8231 3.6764 2.0206 0.7543 5.6842 6.8362 6.8085 0.4531 5.8309 0.5226 0.7009 3.8709 0.8202 0.8507 2.2967 1.4693 8.8729 1.0512 0.8743 0.9444 1.3282 14.0513 14.4372 9.6606 3.2451 2.8974 9.7160 11.1669 6.6484 6.7236 6.7919 6.8637 6.8985 0.0897 0.1710 0.2681 0.8914 0.4908 0.4189 0.3088 0.3097 0.1721 0.9364 0.0568 2.7015 1.2546 3.0155 0.2462 2.3608 5.6474 38.9242 6.4857 59.4752 17.9928 55.2974 35.6883 1.4431 18.2126 18.6903 22.8910 5.2501 11.0007 123.0583 0.0808 173.2362 6.9312 0.5559 3.8838 4.0325 0.4917 0.3485 7.6613 95.6472 70.9720 16.5594 65.9864 61.2751 88.7404 83.6099 43.7537 102.0156 0.1167 0.9920 45.2217 0.1261 0.0124 5.5039 0.6916 725.0187 3.7051 0.1124 3.1870 3.0826 248.9129 225.8407 11.1985 24.1429 17.0355 1.2874 0.0242 1.0066 1.5670 0.0545 12.2626 16.1012 -0.01 -0.01 -0.06 -0.02 -0.02 -0.05 -0.02 -0.02 -0.05 -0.00 -0.02 -0.05 0.00 -0.02 -0.06 0.00 -0.01 -0.07 -0.01 -0.01 -0.07 -0.03 -0.02 -0.05 0.00 -0.03 -0.05 0.01 -0.02 -0.07 0.01 -0.01 -0.08 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.06 -0.02 -0.02 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.09 -0.15 0.10 -0.12 -0.01 -0.16 0.05 -0.13 -0.06 0.12 0.20 -0.14 0.11 0.03 0.11 -0.05 0.16 0.08 0.01 0.05 0.43 0.03 -0.27 0.21 0.10 0.51 -0.35 -0.08 -0.04 -0.12 -0.02 -0.11 -0.14 -0.04 -0.05 -0.03 -0.02 -0.05 0.12 0.01 -0.11 0.14 0.03 -0.17 0.02 0.01 -0.17 -0.21 -0.04 -0.11 -0.26 -0.06 -0.01 0.21 0.03 -0.11 0.26 0.06 -0.22 0.05 0.02 -0.22 -0.02 -0.02 0.02 -0.02 0.02 0.08 -0.11 0.01 0.03 0.05 -0.05 0.01 -0.01 0.01 0.02 0.00 -0.07 -0.04 0.03 -0.23 -0.08 -0.07 0.10 -0.24 -0.02 0.12 0.08 -0.04 0.22 0.10 0.06 -0.10 0.25 0.07 0.01 0.02 -0.04 -0.06 0.17 0.01 0.04 -0.19 0.28 0.06 0.06 0.05 0.05 0.01 -0.01 0.02 -0.00 0.02 0.05 -0.02 0.09 0.12 -0.03 0.16 0.15 -0.03 0.13 0.12 -0.01 0.03 0.02 0.02 -0.06 -0.03 0.01 0.11 0.14 -0.05 0.22 0.21 -0.04 0.18 0.15 -0.01 -0.02 0.02 -0.04 -0.03 -0.06 -0.23 0.16 0.11 -0.08 -0.17 -0.05 0.00 0.04 -0.04 0.02 -0.01 0.10 0.19 -0.07 -0.24 -0.07 0.28 0.06 -0.13 0.07 -0.17 -0.14 0.10 0.17 0.14 -0.15 -0.10 0.19 -0.14 -0.01 0.06 -0.11 0.01 0.02 -0.11 -0.10 0.17 -0.27 0.03 0.06 0.31 0.21 -0.05 0.19 0.14 -0.03 0.01 0.03 0.01 -0.06 0.00 0.04 0.06 0.07 0.01 0.25 0.18 -0.03 0.46 0.30 -0.08 0.24 0.16 -0.04 -0.20 -0.07 0.07 0.01 0.05 0.03 0.35 0.25 -0.05 -0.03 0.01 0.02 -0.03 0.03 0.05 -0.07 -0.01 0.03 -0.03 0.02 0.02 -0.03 -0.05 -0.01 -0.02 -0.03 -0.04 0.01 -0.06 -0.01 -0.03 -0.05 -0.02 -0.04 -0.06 0.03 -0.06 -0.05 -0.03 0.01 -0.06 -0.01 0.02 0.03 -0.00 0.03 0.01 0.00 0.02 0.06 -0.03 0.06 0.01 -0.00 -0.10 -0.01 -0.04 -0.17 -0.05 0.01 -0.03 0.00 -0.01 0.17 0.10 -0.07 0.25 0.14 -0.12 0.12 0.09 -0.11 -0.21 -0.06 -0.03 -0.32 -0.12 0.05 0.27 0.14 -0.09 0.41 0.22 -0.18 0.18 0.13 -0.15 -0.03 0.00 0.01 -0.03 0.04 0.10 -0.10 -0.05 0.02 0.04 0.06 -0.01 0.01 -0.02 0.04 0.00 -0.03 0.06 -0.05 0.07 0.07 -0.00 -0.06 0.14 0.03 -0.02 -0.04 0.11 -0.09 0.05 -0.00 0.01 -0.03 -0.01 0.01 -0.11 0.03 0.06 -0.18 0.00 0.05 -0.07 -0.05 -0.08 -0.14 0.03 -0.04 0.11 -0.04 -0.09 0.07 -0.08 -0.05 0.04 -0.04 0.03 0.05 0.04 0.08 0.10 0.08 0.04 0.12 0.06 -0.08 0.13 -0.06 -0.15 0.05 -0.06 0.06 0.03 0.08 0.15 0.10 0.14 0.08 0.15 -0.08 -0.05 -0.03 -0.17 0.05 -0.26 0.10 0.02 -0.06 -0.27 -0.16 0.03 0.00 0.03 -0.01 -0.01 -0.12 0.14 -0.23 0.08 -0.02 -0.08 -0.01 0.05 0.06 0.20 -0.21 0.22 -0.05 0.04 0.07 0.03 -0.02 0.19 0.03 0.05 0.29 -0.11 0.08 0.19 0.21 0.06 0.25 0.06 0.07 0.06 0.10 -0.11 0.09 0.11 -0.08 -0.05 -0.00 -0.03 -0.19 -0.13 -0.00 -0.23 -0.15 -0.03 -0.10 -0.04 -0.08 0.17 0.19 -0.16 0.20 0.21 -0.10 -0.28 -0.21 0.04 -0.36 -0.26 -0.01 -0.13 -0.06 -0.10 -0.02 0.01 0.02 -0.01 0.02 0.08 -0.05 0.01 0.02 0.04 0.02 0.00 0.06 0.00 0.03 0.02 -0.08 0.10 -0.14 -0.08 -0.03 -0.02 0.00 -0.02 0.11 0.20 -0.13 0.21 -0.00 0.08 0.14 -0.04 0.12 -0.06 -0.01 -0.06 -0.07 0.06 -0.11 -0.06 -0.02 -0.05 -0.09 -0.07 -0.09 -0.06 -0.03 0.12 -0.09 -0.05 0.06 -0.04 0.04 0.02 0.03 0.14 0.02 0.08 0.17 0.07 0.03 0.08 0.12 -0.09 -0.11 0.16 -0.15 -0.14 0.06 0.05 0.20 -0.02 0.14 0.26 0.07 0.07 0.10 0.16 -0.02 0.05 -0.05 -0.02 0.05 -0.05 -0.02 0.07 -0.05 0.03 0.08 -0.06 0.07 -0.07 -0.02 0.04 -0.15 -0.11 0.12 -0.04 -0.00 -0.27 -0.13 -0.02 0.05 0.23 0.12 0.10 -0.20 -0.07 0.30 -0.07 -0.05 -0.13 0.02 0.10 -0.20 -0.01 0.18 -0.14 -0.12 0.08 -0.15 0.16 0.15 0.10 -0.07 0.08 0.10 -0.08 -0.04 0.03 0.00 -0.09 -0.03 0.07 -0.03 -0.03 0.07 0.09 0.04 -0.01 0.14 0.16 -0.13 0.12 0.14 -0.13 -0.09 -0.07 0.13 -0.07 -0.09 0.12 0.14 0.03 -0.01 0.23 0.05 0.01 -0.13 0.12 0.02 0.19 -0.13 -0.04 -0.09 0.39 0.13 -0.20 -0.09 -0.02 0.07 -0.02 0.04 -0.10 -0.32 -0.04 0.04 -0.03 -0.04 0.15 -0.01 -0.01 -0.25 0.08 0.01 0.13 -0.17 -0.06 0.16 0.04 0.01 0.05 0.05 -0.10 0.12 0.04 -0.02 0.07 0.03 0.17 0.10 -0.08 0.02 -0.05 -0.01 0.06 0.04 0.10 0.04 0.07 0.16 -0.03 0.01 0.11 -0.06 -0.08 -0.02 -0.04 -0.10 -0.19 0.04 -0.07 -0.05 0.11 0.08 0.24 -0.06 0.04 0.16 -0.11 -0.12 -0.07 -0.07 -0.17 0.13 0.06 0.07 0.09 -0.01 -0.20 0.44 0.15 0.01 -0.01 0.04 0.10 -0.13 -0.07 -0.01 -0.01 0.08 -0.00 -0.32 -0.14 -0.06 -0.26 -0.11 0.05 -0.11 0.20 -0.06 -0.11 -0.15 -0.03 0.04 -0.11 0.07 0.02 0.03 -0.04 -0.02 0.14 -0.08 0.02 -0.00 -0.05 0.02 -0.06 -0.07 -0.05 -0.03 0.02 -0.00 -0.00 0.00 0.04 0.04 -0.01 0.05 0.05 -0.01 0.02 0.03 0.00 -0.04 -0.01 0.02 -0.10 -0.07 0.04 -0.03 -0.02 0.00 0.08 0.07 -0.03 0.03 0.04 0.00 -0.07 -0.04 0.04 -0.01 0.00 -0.01 0.02 -0.06 0.02 -0.13 -0.04 0.02 -0.11 0.01 0.00 0.03 -0.00 -0.01 0.02 -0.03 -0.10 -0.42 0.05 -0.03 0.46 0.01 0.18 0.02 0.01 0.03 -0.43 0.03 -0.16 0.50 -0.07 0.08 -0.00 0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.05 -0.01 -0.02 -0.15 -0.13 0.05 -0.21 -0.17 0.07 -0.16 -0.16 0.05 0.03 -0.05 -0.01 0.17 0.05 -0.06 0.12 0.06 -0.05 -0.20 -0.15 0.06 -0.22 -0.21 0.07 0.10 -0.01 -0.04 0.37 0.18 -0.12 0.01 -0.02 0.01 -0.18 0.45 -0.03 0.23 -0.03 -0.03 0.20 -0.02 -0.02 0.00 0.02 -0.00 0.01 -0.13 -0.05 -0.05 0.08 0.02 0.07 0.04 -0.00 0.00 -0.06 -0.01 -0.09 0.07 -0.02 0.01 0.02 0.01 -0.02 -0.04 0.01 -0.07 0.00 0.02 -0.02 -0.11 0.01 -0.05 -0.02 0.01 0.05 -0.08 0.03 -0.00 -0.10 -0.05 -0.04 -0.04 -0.08 -0.06 0.01 -0.05 -0.01 0.04 0.02 0.05 0.00 0.06 0.09 -0.11 0.06 0.01 -0.16 -0.08 -0.10 0.04 -0.08 -0.02 0.11 0.05 0.09 0.03 0.11 -0.03 -0.02 -0.02 -0.00 0.00 0.14 0.10 0.06 -0.06 0.24 -0.04 -0.07 -0.01 -0.00 -0.00 -0.08 0.21 0.39 -0.16 -0.22 -0.11 0.19 0.10 -0.17 -0.10 0.18 0.43 0.06 -0.24 -0.09 -0.00 0.09 -0.23 -0.02 0.00 -0.01 0.04 -0.05 -0.01 -0.02 0.12 -0.00 0.01 -0.02 -0.01 0.05 -0.09 0.03 0.15 -0.02 -0.06 0.14 0.03 -0.08 0.12 0.06 -0.06 0.03 -0.00 0.02 -0.04 -0.10 0.07 0.02 -0.15 0.06 0.19 -0.04 -0.09 0.14 0.10 -0.09 -0.02 0.02 0.05 -0.15 -0.17 0.14 0.05 0.02 -0.02 -0.09 0.44 0.01 -0.28 -0.17 0.06 -0.18 -0.38 0.08 -0.01 -0.00 -0.00 0.02 0.22 0.02 0.08 -0.15 -0.05 0.03 -0.04 0.11 0.00 0.20 -0.03 -0.02 -0.12 -0.05 -0.11 -0.02 0.05 0.03 0.01 -0.00 -0.05 0.12 -0.02 0.03 -0.14 0.00 -0.03 -0.00 -0.01 0.06 -0.09 0.08 0.05 -0.09 -0.08 -0.01 -0.00 -0.14 -0.05 0.10 -0.08 -0.04 0.12 0.07 0.01 0.01 0.15 0.11 -0.18 0.14 0.08 -0.16 -0.13 -0.10 0.17 -0.14 -0.07 0.21 0.13 0.01 0.01 0.25 0.01 0.01 0.01 0.02 -0.04 0.02 -0.09 0.44 0.01 0.16 -0.40 0.05 -0.00 -0.01 -0.00 0.02 -0.10 -0.02 -0.08 0.11 0.04 -0.11 0.00 -0.07 -0.01 -0.18 0.00 0.01 0.11 0.05 0.10 -0.00 -0.02 -0.00 0.02 0.02 -0.06 0.19 -0.07 -0.01 0.03 -0.03 0.03 -0.18 -0.05 -0.01 0.01 0.02 -0.15 -0.08 0.00 -0.17 -0.06 -0.01 -0.18 -0.01 0.01 -0.04 0.08 0.03 0.09 0.12 0.02 0.04 -0.00 0.04 -0.19 -0.13 -0.00 -0.25 -0.01 0.00 -0.00 0.14 0.03 0.26 0.23 0.01 -0.02 -0.02 0.01 0.03 -0.17 0.02 0.04 0.23 -0.01 0.12 -0.04 -0.01 0.00 0.02 -0.01 -0.02 0.10 -0.07 0.31 -0.12 -0.03 0.18 -0.06 0.25 0.06 0.33 -0.20 -0.18 -0.11 -0.13 -0.14 -0.06 0.17 -0.00 -0.04 0.01 0.01 -0.02 -0.02 -0.01 0.04 -0.01 0.04 -0.14 -0.02 0.12 -0.18 0.01 0.14 -0.16 0.01 0.10 -0.11 -0.01 0.13 -0.16 -0.03 0.11 -0.19 -0.02 0.10 -0.23 0.00 0.10 -0.17 -0.00 0.16 -0.18 -0.01 0.16 -0.18 -0.01 0.09 -0.18 -0.00 0.06 -0.25 0.01 -0.04 -0.01 0.01 -0.03 -0.05 0.02 0.10 -0.10 -0.02 0.09 -0.08 -0.01 0.00 -0.00 -0.00 -0.05 0.02 0.00 0.11 0.02 0.02 -0.01 -0.02 0.03 0.03 -0.00 -0.10 -0.06 0.03 -0.01 0.06 -0.02 0.05 -0.14 0.23 0.01 -0.09 0.18 0.00 -0.14 0.45 -0.01 -0.10 0.21 0.01 0.03 -0.07 0.01 -0.15 -0.17 0.06 -0.14 -0.15 0.05 -0.16 -0.19 0.05 0.02 -0.09 0.00 0.21 0.02 -0.04 0.07 -0.03 -0.01 -0.23 -0.22 0.08 -0.23 -0.24 0.08 0.06 -0.06 -0.01 0.43 0.16 -0.11 0.06 0.02 -0.01 0.12 -0.15 -0.04 -0.20 0.03 0.04 -0.17 -0.00 0.03 0.04 0.00 0.02 0.02 -0.07 -0.04 -0.16 -0.02 -0.01 -0.01 0.02 -0.05 0.03 0.06 0.09 -0.02 -0.02 -0.02 -0.20 0.05 -0.06 0.04 0.10 -0.02 -0.03 0.21 -0.03 0.04 -0.05 -0.00 -0.01 0.17 -0.00 0.00 -0.07 -0.01 -0.06 -0.11 -0.10 -0.09 -0.04 -0.14 -0.14 0.02 -0.10 -0.04 0.09 -0.01 0.06 0.06 0.02 0.04 -0.13 0.03 -0.07 -0.19 -0.13 -0.22 0.05 -0.13 -0.04 0.17 0.02 0.16 0.12 0.07 0.02 0.01 -0.02 0.12 0.03 0.44 0.21 -0.03 -0.07 -0.28 -0.03 0.03 0.03 -0.00 0.01 -0.02 0.12 0.27 0.05 0.03 0.03 -0.25 -0.02 -0.07 0.06 -0.12 -0.18 -0.22 0.03 -0.07 0.12 -0.01 0.03 0.02 -0.02 -0.06 0.06 -0.11 -0.02 0.03 -0.07 -0.03 -0.04 0.13 -0.02 0.08 -0.13 -0.00 0.14 -0.08 -0.06 0.08 -0.06 -0.07 0.11 -0.03 -0.07 0.06 -0.07 -0.01 0.00 -0.16 0.03 0.09 -0.15 0.01 0.21 -0.08 -0.10 0.14 0.00 -0.08 0.05 -0.03 0.01 -0.09 -0.21 0.08 -0.04 -0.03 0.01 -0.02 0.07 0.27 0.13 0.32 -0.04 -0.22 0.17 0.01 -0.11 -0.00 -0.03 0.13 -0.22 -0.09 0.12 0.04 0.00 0.28 0.03 0.07 -0.13 0.11 0.07 0.22 -0.01 0.10 0.01 -0.04 0.01 0.08 0.05 -0.07 0.01 0.10 -0.06 0.08 -0.22 -0.03 -0.03 0.23 -0.01 0.03 -0.06 0.01 -0.05 -0.10 0.04 -0.03 -0.09 0.04 -0.04 -0.12 0.03 0.02 -0.09 0.01 0.10 -0.04 -0.02 0.05 -0.03 -0.01 -0.09 -0.13 0.05 -0.04 -0.14 0.05 0.02 -0.09 0.01 0.20 0.02 -0.05 -0.01 -0.01 0.01 -0.05 -0.03 -0.25 -0.24 0.05 0.05 0.12 0.20 -0.05 -0.09 0.06 0.01 0.02 0.21 0.27 0.19 -0.09 -0.02 -0.07 0.11 -0.07 -0.06 -0.26 -0.20 0.05 -0.22 -0.05 0.38 -0.01 0.11 0.12 0.03 0.01 -0.00 0.19 -0.03 0.11 -0.22 0.03 0.07 0.06 0.01 -0.09 0.11 -0.02 -0.18 0.04 0.00 -0.13 0.03 0.01 -0.19 0.04 0.03 -0.11 0.11 0.01 0.00 0.19 -0.03 -0.05 0.11 -0.01 -0.22 0.03 0.02 -0.23 0.04 0.03 -0.08 0.11 -0.00 0.14 0.28 -0.06 0.02 -0.01 -0.00 0.09 -0.13 0.08 0.14 -0.28 -0.02 0.01 -0.28 0.04 -0.06 0.03 -0.07 0.03 0.12 -0.13 0.02 0.06 -0.06 0.07 -0.03 0.15 -0.12 -0.13 0.18 0.32 -0.04 0.04 0.14 -0.11 0.21 -0.00 0.10 -0.01 -0.03 0.12 -0.01 0.01 0.04 -0.00 -0.02 0.12 0.00 0.07 -0.10 0.01 0.07 -0.08 -0.00 0.04 -0.07 -0.01 0.06 -0.08 -0.02 0.06 -0.09 -0.01 0.05 -0.12 0.01 0.07 -0.09 0.00 0.09 -0.09 -0.01 0.09 -0.07 -0.01 0.06 -0.08 -0.00 0.04 -0.13 0.01 -0.01 0.01 0.00 -0.04 0.11 0.06 -0.04 0.25 -0.00 -0.14 0.17 -0.00 0.08 0.13 -0.06 -0.03 0.02 -0.12 -0.16 -0.24 -0.23 -0.22 -0.08 0.32 0.00 -0.33 0.21 0.13 -0.14 -0.16 -0.08 -0.00 0.27 -0.07 -0.09 0.01 0.02 -0.20 0.03 -0.08 0.13 -0.01 -0.02 -0.14 -0.01 -0.07 0.12 0.03 -0.04 0.13 0.20 0.03 0.03 0.24 0.08 -0.08 0.20 0.06 -0.10 0.03 -0.01 0.02 -0.05 -0.13 0.22 -0.03 -0.09 0.22 0.26 0.14 -0.16 0.26 0.10 -0.20 -0.03 -0.02 0.01 -0.17 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.08 0.19 -0.01 0.09 -0.25 0.01 -0.01 0.01 0.02 -0.00 0.01 -0.01 0.02 -0.05 -0.00 -0.00 0.02 -0.02 0.00 -0.03 -0.05 -0.01 -0.04 -0.01 0.04 0.03 -0.03 -0.04 -0.01 -0.18 0.12 -0.29 -0.09 -0.03 -0.03 -0.14 -0.16 0.30 -0.08 0.04 -0.06 0.01 0.01 -0.07 0.02 0.02 -0.04 0.02 0.01 -0.08 0.01 0.03 -0.08 0.00 0.07 -0.05 -0.01 0.04 -0.04 -0.00 -0.01 -0.09 0.03 0.02 -0.10 0.02 0.02 -0.08 0.01 0.11 -0.03 -0.02 0.02 0.03 -0.00 0.01 0.06 -0.05 -0.13 0.10 0.02 -0.05 0.07 -0.00 0.00 -0.06 -0.07 -0.03 0.18 0.09 -0.03 0.56 0.19 0.07 0.04 -0.28 -0.03 0.11 0.12 0.06 -0.16 -0.08 -0.10 -0.27 0.42 -0.05 -0.07 -0.01 0.04 -0.21 0.02 -0.05 0.07 -0.02 -0.03 -0.09 -0.02 0.06 -0.01 -0.01 0.04 -0.01 -0.01 0.01 -0.01 -0.02 0.03 0.00 -0.02 -0.02 -0.03 0.00 -0.01 -0.04 0.01 0.09 0.01 -0.01 0.05 -0.02 -0.02 0.06 0.03 -0.03 -0.05 -0.03 0.02 -0.05 -0.07 0.03 -0.05 -0.01 0.03 -0.08 -0.05 -0.14 -0.06 -0.00 0.02 0.21 0.06 -0.03 0.06 -0.05 -0.13 -0.04 0.09 0.37 -0.02 0.11 -0.07 -0.16 -0.28 0.35 -0.01 0.09 0.22 -0.11 0.47 0.05 -0.08 -0.11 0.05 0.10 0.03 -0.08 0.06 0.05 -0.07 0.10 -0.24 -0.03 -0.00 0.23 -0.02 0.03 -0.08 0.01 -0.10 -0.14 0.05 -0.05 -0.09 0.03 -0.10 -0.15 0.03 -0.00 -0.11 0.00 0.16 -0.02 -0.04 0.04 -0.05 -0.01 -0.16 -0.19 0.05 -0.15 -0.20 0.07 -0.01 -0.11 0.01 0.33 0.09 -0.08 0.06 0.06 -0.02 0.07 0.07 -0.00 -0.13 0.07 0.02 -0.15 0.06 0.01 -0.07 -0.05 -0.02 -0.01 0.20 -0.02 0.09 -0.06 -0.00 0.05 -0.09 0.13 -0.08 0.06 -0.00 0.15 0.31 0.23 0.24 0.03 -0.24 -0.09 -0.09 0.03 0.01 -0.23 0.06 -0.09 0.16 0.00 -0.02 -0.22 -0.01 0.05 -0.11 -0.01 0.02 -0.12 -0.22 -0.05 -0.02 -0.26 -0.12 0.11 -0.21 -0.08 0.15 -0.01 -0.00 0.04 0.08 0.13 -0.22 0.06 0.05 -0.21 -0.28 -0.19 0.20 -0.27 -0.13 0.27 0.06 0.03 0.05 0.20 0.05 0.00 0.10 -0.01 -0.01 -0.22 -0.05 -0.07 0.13 0.05 0.06 0.10 -0.02 0.01 0.01 0.05 -0.10 -0.04 0.01 -0.03 -0.01 0.03 0.03 -0.01 -0.02 -0.01 -0.02 0.01 -0.04 0.00 -0.01 0.02 -0.02 -0.06 -0.01 -0.11 0.07 -0.23 -0.04 -0.06 0.05 -0.10 -0.13 0.19 -0.04 -0.08 0.17 -0.03 -0.06 0.15 0.03 0.00 0.04 0.08 0.00 0.10 0.10 -0.05 0.09 0.03 -0.12 0.15 -0.02 -0.07 0.18 -0.03 -0.09 0.23 0.08 0.02 0.13 0.08 -0.03 0.01 -0.01 -0.15 0.13 -0.05 0.15 -0.13 -0.05 0.08 0.14 -0.00 -0.18 0.06 -0.01 -0.09 0.08 -0.07 -0.06 0.02 -0.05 0.22 -0.36 0.43 0.09 0.01 -0.04 0.02 -0.01 0.09 -0.08 0.01 -0.00 -0.09 0.01 -0.04 -0.03 -0.04 0.05 -0.11 0.05 0.05 -0.11 0.07 0.05 -0.11 0.32 0.02 -0.08 -0.02 0.02 0.06 -0.08 0.04 0.05 -0.07 0.07 0.01 0.02 0.02 0.05 -0.09 -0.03 0.05 -0.12 -0.03 0.10 -0.14 -0.01 0.03 -0.03 0.00 0.06 -0.13 0.04 0.10 -0.16 0.01 0.02 -0.09 -0.01 0.11 -0.13 -0.03 -0.05 0.27 -0.03 0.14 -0.15 -0.01 0.03 -0.25 -0.02 0.08 -0.22 0.00 -0.06 0.04 -0.03 0.16 -0.56 0.32 0.10 -0.03 -0.05 0.07 0.03 0.09 -0.09 -0.03 -0.01 -0.04 -0.07 -0.08 -0.06 -0.00 0.09 -0.01 -0.06 0.02 0.05 -0.15 0.04 0.01 -0.11 0.02 0.05 -0.18 -0.02 -0.17 -0.10 0.04 0.17 0.11 -0.04 -0.00 -0.00 0.00 -0.17 -0.11 0.05 0.17 0.10 -0.05 -0.00 -0.00 -0.00 -0.36 -0.21 0.08 0.40 0.24 -0.09 -0.40 -0.24 0.12 0.37 0.22 -0.10 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 0.01 -0.00 -0.01 -0.00 0.08 0.01 -0.01 -0.04 -0.03 0.03 -0.03 -0.03 0.01 0.07 0.03 -0.02 -0.12 -0.08 0.02 -0.00 -0.01 -0.00 -0.06 -0.05 0.04 -0.05 -0.05 0.02 0.18 0.10 -0.05 -0.07 -0.01 0.01 -0.07 -0.04 0.01 0.01 -0.02 -0.03 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.87 0.23 -0.05 -0.10 0.02 -0.04 -0.10 0.04 -0.02 0.02 0.00 0.00 -0.08 -0.01 0.05 -0.07 -0.04 -0.06 -0.00 0.09 -0.01 -0.02 -0.05 0.07 0.01 0.02 -0.01 -0.06 -0.06 -0.04 -0.12 -0.07 0.03 -0.04 -0.02 0.00 0.33 0.19 -0.08 -0.04 -0.02 0.02 -0.12 -0.07 0.03 0.18 0.12 -0.05 -0.37 -0.23 0.09 -0.25 -0.15 0.05 -0.27 -0.16 0.08 -0.37 -0.23 0.10 0.32 0.21 -0.08 -0.01 -0.01 0.00 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.13 -0.05 -0.35 -0.44 -0.20 -0.13 0.11 0.05 0.56 0.38 0.17 -0.31 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.02 -0.00 0.01 0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.10 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.33 0.09 -0.14 -0.22 -0.03 0.51 0.48 0.10 -0.09 -0.38 -0.10 -0.38 0.01 0.01 0.04 0.01 0.01 0.07 -0.07 0.12 0.00 -0.02 0.00 -0.06 -0.02 0.01 -0.05 0.03 -0.05 -0.00 -0.02 0.06 0.01 0.06 -0.09 0.02 0.05 -0.08 -0.01 -0.03 0.06 -0.03 0.04 -0.05 0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 0.14 0.04 0.68 -0.10 -0.10 -0.64 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.05 -0.00 0.03 0.01 0.03 -0.10 0.01 -0.01 0.02 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.03 -0.09 0.24 0.24 -0.16 0.18 -0.21 -0.03 -0.01 -0.14 0.08 -0.22 -0.21 0.18 -0.19 0.23 0.03 0.01 0.14 -0.02 0.12 0.32 -0.10 0.04 -0.29 -0.01 -0.11 -0.29 0.13 -0.05 0.31 -0.05 -0.03 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 -0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.03 -0.02 0.03 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.03 -0.03 0.05 0.01 0.01 0.02 -0.02 -0.00 0.05 -0.02 0.03 -0.05 0.04 0.02 -0.06 0.04 -0.00 0.05 0.01 0.02 -0.05 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.09 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 0.04 0.16 -0.39 0.07 -0.39 -0.16 0.01 -0.00 0.00 -0.18 -0.22 0.49 0.03 0.48 0.20 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.07 -0.02 0.02 0.01 0.00 0.05 0.00 0.01 0.02 -0.02 -0.02 0.01 0.12 0.02 0.01 -0.04 -0.16 0.37 0.07 -0.42 -0.17 -0.15 0.01 -0.03 0.17 0.20 -0.45 0.03 0.50 0.22 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.05 0.02 -0.03 0.03 -0.03 0.01 -0.02 -0.00 0.02 -0.04 -0.01 0.04 -0.04 0.04 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.01 -0.06 -0.08 -0.07 0.04 -0.06 0.04 -0.05 0.04 -0.04 -0.01 -0.07 -0.03 -0.02 -0.20 -0.01 -0.01 0.03 0.13 0.04 0.63 0.11 0.10 0.68 -0.00 -0.00 0.01 0.01 -0.00 0.03 0.01 0.04 -0.10 0.00 -0.02 -0.00 0.01 -0.00 0.01 -0.02 -0.01 0.02 0.00 -0.02 -0.00 -0.00 0.01 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 0.01 0.01 -0.03 -0.07 -0.02 0.12 0.06 0.06 0.10 -0.15 0.12 0.02 0.02 0.04 -0.12 -0.10 -0.05 -0.08 0.14 -0.08 -0.02 -0.12 0.10 0.04 0.26 0.04 -0.01 0.24 0.03 -0.10 -0.13 0.09 -0.02 0.33 0.03 -0.07 -0.10 -0.05 0.02 0.67 0.25 -0.14 0.00 0.00 -0.03 0.02 0.01 0.06 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.03 -0.01 0.06 -0.00 0.01 0.01 0.02 -0.03 -0.00 0.03 0.01 0.03 -0.04 -0.00 -0.02 0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.01 0.02 0.00 0.05 0.24 0.03 0.08 0.23 -0.20 0.31 0.01 -0.06 0.04 -0.23 -0.09 -0.00 -0.23 0.19 -0.26 -0.01 -0.20 0.29 0.07 0.16 -0.14 0.07 0.13 -0.16 -0.10 -0.22 0.27 -0.06 0.23 -0.24 -0.02 0.04 -0.02 -0.01 -0.18 -0.06 0.04 -0.02 0.00 -0.05 0.00 0.01 0.06 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.02 0.04 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.15 0.10 -0.01 -0.11 -0.06 0.05 0.12 0.11 -0.03 -0.11 -0.06 0.01 0.14 0.09 -0.06 -0.09 -0.09 0.03 0.03 0.06 -0.00 -0.41 -0.26 0.10 -0.42 -0.27 0.12 0.02 0.05 -0.02 -0.46 -0.33 0.12 -0.01 -0.01 0.00 0.05 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.01 0.00 0.04 -0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.03 0.02 0.04 0.02 0.00 -0.06 -0.01 0.01 0.03 0.03 -0.02 -0.05 -0.03 -0.00 0.04 0.00 -0.01 -0.01 0.02 0.00 0.14 0.07 -0.03 0.14 0.07 -0.04 -0.01 0.02 -0.00 0.17 0.08 -0.04 0.02 0.01 -0.00 -0.10 -0.04 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.15 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.00 0.01 0.01 0.89 -0.04 0.21 0.04 0.05 -0.11 0.01 0.10 0.04 -0.02 0.03 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.02 0.00 0.01 0.03 0.03 -0.01 -0.04 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.02 0.01 -0.08 -0.06 0.01 -0.01 -0.01 -0.01 0.05 0.05 -0.01 -0.06 -0.06 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.01 0.06 0.03 0.01 -0.21 -0.00 -0.00 0.01 -0.08 -0.28 0.68 -0.04 0.24 0.09 0.08 -0.00 0.02 -0.16 -0.20 0.45 0.01 0.19 0.08 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.03 0.02 -0.02 -0.04 -0.03 0.01 0.04 0.02 -0.00 -0.03 -0.02 0.02 0.02 0.03 -0.01 -0.04 -0.05 0.01 0.06 0.05 -0.02 0.06 0.05 -0.02 -0.04 -0.05 0.02 0.06 0.05 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.02 -0.21 -0.01 -0.00 0.01 -0.00 0.03 0.09 -0.24 -0.11 0.65 0.26 -0.12 0.01 -0.03 0.05 0.06 -0.16 0.02 0.50 0.22 -0.00 0.03 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.06 -0.03 0.01 0.10 0.06 -0.02 -0.06 -0.04 0.02 -0.02 -0.01 0.00 -0.07 -0.05 0.02 0.45 0.29 -0.11 0.22 0.13 -0.05 0.24 0.14 -0.07 0.46 0.29 -0.13 0.38 0.23 -0.10 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 0.04 -0.01 -0.01 0.01 0.02 0.00 0.01 0.01 -0.01 0.03 -0.01 -0.00 0.01 0.04 -0.01 0.00 -0.02 0.00 0.05 0.03 -0.01 0.01 0.01 0.05 -0.01 0.00 -0.05 0.01 0.01 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.18 0.58 -0.02 0.33 0.03 0.31 -0.38 -0.21 0.13 0.12 -0.06 -0.43 0.06 0.03 -0.01 0.07 0.04 -0.02 0.00 -0.00 0.00 -0.07 -0.04 0.02 -0.05 -0.03 0.01 0.00 0.00 -0.00 -0.41 -0.25 0.10 -0.43 -0.25 0.10 0.45 0.26 -0.13 0.36 0.23 -0.10 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.08 -0.04 0.01 0.03 0.00 -0.01 -0.08 -0.04 0.03 0.02 0.02 -0.02 0.08 0.03 -0.02 -0.10 -0.05 0.03 0.46 0.29 -0.11 0.48 0.30 -0.14 -0.19 -0.11 0.04 -0.41 -0.27 0.11 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.12 -0.22 0.10 -0.13 0.25 -0.15 0.30 -0.00 0.02 -0.17 -0.24 0.10 -0.08 0.22 -0.14 0.28 -0.00 0.02 -0.18 -0.18 0.27 -0.09 0.19 0.12 -0.17 -0.24 0.19 -0.08 0.17 -0.31 0.18 0.04 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.05 -0.00 -0.01 -0.02 -0.02 0.03 -0.00 -0.01 -0.00 -0.01 0.03 0.08 0.05 -0.02 -0.08 -0.04 0.01 0.01 -0.01 -0.00 0.07 0.04 -0.01 -0.09 -0.05 0.02 0.01 -0.00 -0.00 -0.42 -0.26 0.11 0.41 0.26 -0.10 -0.34 -0.20 0.11 0.44 0.29 -0.12 -0.05 -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.08 0.04 -0.02 -0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.07 0.04 -0.02 -0.10 -0.06 0.03 -0.41 -0.26 0.10 0.18 0.10 -0.04 0.13 0.07 -0.04 -0.37 -0.25 0.10 0.55 0.35 -0.14 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.08 0.22 0.07 -0.08 0.08 0.07 -0.12 -0.00 0.04 -0.10 -0.08 -0.08 0.03 -0.22 -0.13 0.22 0.00 0.20 -0.14 0.40 0.17 -0.31 -0.05 0.18 -0.30 0.05 0.04 -0.22 -0.41 -0.16 0.23 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 0.02 -0.04 -0.00 -0.15 -0.11 0.18 0.00 0.02 0.03 0.15 0.02 -0.04 -0.02 -0.00 0.01 -0.00 0.25 -0.31 0.21 0.11 -0.32 -0.38 0.24 -0.22 0.35 0.17 -0.36 -0.22 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.03 0.04 -0.00 0.01 0.01 0.07 -0.11 0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.05 0.01 -0.01 0.00 -0.00 0.02 0.05 -0.10 0.22 0.15 -0.11 0.13 -0.12 -0.04 0.05 -0.04 0.02 -0.00 0.03 0.00 -0.01 0.00 0.03 0.02 -0.01 0.01 0.01 0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.26 0.71 -0.01 -0.12 -0.20 -0.17 0.28 -0.07 -0.07 -0.01 -0.15 0.25 0.02 -0.05 -0.05 -0.06 0.08 -0.04 0.00 0.01 0.04 0.04 -0.09 -0.04 -0.03 0.04 -0.05 0.01 0.01 0.07 0.17 -0.24 0.07 -0.22 0.41 0.17 0.28 -0.38 0.16 -0.14 0.24 0.07 0.10 0.06 0.53 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.05 -0.27 0.34 -0.24 0.06 -0.14 -0.10 -0.08 0.09 -0.08 0.17 -0.36 -0.23 0.13 0.07 0.68 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.02 0.02 -0.04 -0.03 0.01 -0.02 0.00 0.03 -0.04 0.02 -0.02 0.04 0.02 -0.01 0.01 -0.00 -0.26 0.33 -0.23 0.18 -0.38 -0.25 0.28 -0.34 0.24 -0.19 0.41 0.26 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.04 0.03 -0.05 -0.01 -0.02 -0.01 -0.11 -0.03 0.05 -0.00 -0.00 0.02 0.04 0.01 0.00 0.04 -0.22 0.29 -0.17 -0.18 0.42 0.30 0.30 -0.36 0.29 0.15 -0.31 -0.17 -0.05 -0.03 -0.26 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.80 0.27 -0.32 -0.12 -0.10 -0.07 -0.33 0.01 0.09 -0.06 -0.09 0.18 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.29 0.12 0.84 -0.16 -0.17 -0.22 -0.03 -0.00 -0.04 0.01 0.10 -0.27 -0.18 0.24 -0.15 0.13 -0.28 -0.16 0.06 0.03 0.32 -0.19 0.25 -0.16 0.12 -0.27 -0.16 0.06 0.03 0.29 0.12 -0.16 0.13 -0.08 0.24 0.16 0.15 -0.21 0.17 -0.08 0.19 0.13 -0.04 -0.02 -0.18 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.12 0.04 0.06 -0.07 0.07 -0.04 -0.02 -0.18 -0.03 0.08 0.08 0.08 -0.12 0.03 -0.03 -0.02 -0.17 0.18 -0.18 0.27 -0.02 0.11 0.21 0.10 -0.06 0.21 -0.08 0.25 0.28 0.13 0.07 0.66 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.05 0.10 0.04 -0.11 -0.12 -0.06 0.10 0.00 0.08 -0.08 0.11 0.01 -0.07 -0.11 -0.05 0.08 0.00 -0.25 0.34 -0.15 -0.20 0.40 0.19 -0.27 0.37 -0.20 -0.19 0.37 0.15 -0.06 0.09 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.20 0.28 -0.10 0.14 -0.25 -0.06 -0.06 0.09 -0.01 0.16 -0.24 0.07 -0.15 0.29 0.10 0.10 -0.15 0.01 0.20 -0.23 0.26 -0.05 0.17 0.23 -0.14 0.14 -0.23 0.10 -0.27 -0.27 0.11 -0.18 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.05 -0.21 -0.02 0.12 0.21 -0.07 -0.04 -0.35 0.09 -0.06 0.21 0.01 -0.11 -0.22 0.07 0.05 0.40 0.12 -0.21 -0.07 0.14 -0.23 0.02 -0.13 0.23 0.04 -0.15 0.22 -0.05 -0.09 -0.04 -0.43 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 0.03 -0.05 -0.00 0.05 -0.25 -0.42 0.04 -0.03 0.08 0.00 -0.04 -0.06 0.19 -0.15 0.37 -0.39 0.62 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 -0.05 0.00 -0.00 0.00 -0.07 0.36 0.60 -0.06 0.05 -0.12 0.01 -0.05 -0.08 0.29 -0.23 0.57 -0.04 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.04 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.04 0.03 -0.05 -0.00 -0.05 0.23 0.39 -0.06 0.05 -0.13 -0.01 0.06 0.10 -0.24 0.18 -0.46 -0.35 0.57 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.11 0.19 0.40 -0.34 0.82 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.07 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.07 0.53 0.83 0.07 -0.05 0.13 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 51 9 9 9 9 9 9 6 9 9 9 298.150 1.00000 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 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 51 9 9 9 9 9 9 6 9 9 9 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 129.90670 18.99840 18.99840 18.99840 120.90380 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 12.00000 18.99840 18.99840 18.99840 567.83046 0.99882 -0.04852 0.00324 0.04851 0.99882 0.00228 -0.00335 -0.00212 0.99999 asymmetric 1 0.01294 0.00866 0.00627 0.26954 0.18040 0.13075 336333.0 28.53 37.65 52.38 57.79 75.84 78.47 101.87 118.26 157.70 167.59 195.38 222.58 261.20 276.00 288.13 295.33 311.76 327.20 342.54 359.22 368.70 375.12 379.71 387.30 397.31 400.88 408.50 424.84 456.54 499.07 587.44 659.35 676.88 798.23 802.07 863.38 878.57 887.12 927.72 949.08 959.17 979.01 991.01 1003.80 1022.58 1023.33 1084.19 1118.62 1211.12 1367.86 1422.00 1445.95 1489.73 1517.24 1549.74 1588.36 1603.10 1695.12 1723.03 1908.57 1925.64 1952.39 2020.16 2139.42 2162.14 2374.14 2404.64 4633.64 4650.10 4661.01 4690.25 4702.88 0.128102 0.152298 0.153242 0.071035 -1973.495663 -1973.471468 -1973.470524 -1973.552730 95.568 83.194 173.018 0.000 0.000 0.000 0.889 2.981 44.895 0.889 2.981 35.179 93.791 77.232 92.944 1 0.593 1.986 6.651 2 0.593 1.985 6.100 3 0.594 1.982 5.446 4 0.594 1.981 5.251 5 0.596 1.977 4.713 6 0.596 1.976 4.646 7 0.598 1.968 4.131 8 0.600 1.961 3.838 9 0.606 1.942 3.276 10 0.608 1.936 3.158 11 0.614 1.918 2.862 12 0.620 1.897 2.614 13 0.630 1.865 2.313 14 0.634 1.851 2.210 15 0.638 1.840 2.131 16 0.640 1.832 2.085 17 0.646 1.816 1.987 18 0.651 1.799 1.899 19 0.656 1.782 1.817 20 0.662 1.763 1.733 21 0.666 1.752 1.687 22 0.669 1.745 1.657 23 0.670 1.739 1.636 24 0.674 1.730 1.601 25 0.678 1.718 1.557 26 0.679 1.713 1.542 27 0.682 1.703 1.510 28 0.689 1.683 1.444 29 0.704 1.641 1.324 30 0.725 1.582 1.180 31 0.773 1.452 0.933 32 0.816 1.343 0.771 33 0.827 1.316 0.736 34 0.910 1.129 0.534 35 0.913 1.123 0.529 36 0.958 1.032 0.450 37 0.970 1.009 0.432 38 0.976 0.997 0.422 0.211863e-32 -32.673945 -75.234539 0.177443e+27 26.249058 60.440690 0.365975e-48 -48.436548 -111.529274 1 0.104465e+02 1.018971 2.346267 2 0.791295e+01 0.898338 2.068501 3 0.568529e+01 0.754752 1.737881 4 0.515121e+01 0.711909 1.639231 5 0.392088e+01 0.593383 1.366315 6 0.378874e+01 0.578494 1.332032 7 0.291271e+01 0.464298 1.069085 8 0.250478e+01 0.398770 0.918201 9 0.186878e+01 0.271557 0.625283 10 0.175581e+01 0.244478 0.562932 11 0.149907e+01 0.175823 0.404847 12 0.130892e+01 0.116914 0.269205 13 0.110578e+01 0.043669 0.100552 14 0.104264e+01 0.018135 0.041758 15 0.995584e+00 -0.001922 -0.004426 16 0.969416e+00 -0.013490 -0.031062 17 0.914130e+00 -0.038992 -0.089782 18 0.867037e+00 -0.061962 -0.142674 19 0.824331e+00 -0.083898 -0.193183 20 0.781834e+00 -0.106886 -0.246113 21 0.759344e+00 -0.119562 -0.275301 22 0.744715e+00 -0.128010 -0.294753 23 0.734537e+00 -0.133986 -0.308514 24 0.718241e+00 -0.143730 -0.330950 25 0.697635e+00 -0.156372 -0.360060 26 0.690533e+00 -0.160816 -0.370291 27 0.675755e+00 -0.170211 -0.391925 28 0.645758e+00 -0.189930 -0.437330 29 0.593364e+00 -0.226678 -0.521946 30 0.532972e+00 -0.273296 -0.629287 31 0.433877e+00 -0.362633 -0.834993 32 0.371681e+00 -0.429829 -0.989718 33 0.358399e+00 -0.445633 -1.026108 34 0.281560e+00 -0.550430 -1.267411 35 0.279486e+00 -0.553639 -1.274802 36 0.248812e+00 -0.604129 -1.391058 37 0.241854e+00 -0.616447 -1.419423 38 0.238037e+00 -0.623356 -1.435331 0.306517e+11 10.486455 24.145955 1 0.109585e+02 1.039750 2.394112 2 0.842873e+01 0.925762 2.131646 3 0.620723e+01 0.792898 1.825715 4 0.567541e+01 0.753998 1.736144 5 0.445263e+01 0.648617 1.493495 6 0.432159e+01 0.635643 1.463622 7 0.345532e+01 0.538488 1.239914 8 0.305420e+01 0.484897 1.116517 9 0.243451e+01 0.386411 0.889745 10 0.232562e+01 0.366538 0.843986 11 0.208026e+01 0.318118 0.732493 12 0.190117e+01 0.279021 0.642470 13 0.171357e+01 0.233902 0.538579 14 0.165633e+01 0.219147 0.504605 15 0.161409e+01 0.207927 0.478769 16 0.159076e+01 0.201606 0.464215 17 0.154194e+01 0.188067 0.433040 18 0.150088e+01 0.176345 0.406049 19 0.146412e+01 0.165576 0.381253 20 0.142804e+01 0.154741 0.356305 21 0.140918e+01 0.148966 0.343006 22 0.139700e+01 0.145195 0.334324 23 0.138856e+01 0.142566 0.328270 24 0.137514e+01 0.138347 0.318556 25 0.135831e+01 0.132999 0.306240 26 0.135255e+01 0.131152 0.301989 27 0.134062e+01 0.127306 0.293133 28 0.131670e+01 0.119488 0.275131 29 0.127594e+01 0.105830 0.243682 30 0.123079e+01 0.090185 0.207659 31 0.116200e+01 0.065208 0.150146 32 0.112301e+01 0.050385 0.116017 33 0.111518e+01 0.047346 0.109018 34 0.107383e+01 0.030934 0.071228 35 0.107281e+01 0.030523 0.070282 36 0.105849e+01 0.024685 0.056840 37 0.105542e+01 0.023426 0.053940 38 0.105377e+01 0.022746 0.052374 0.100000e+01 0.000000 0.000000 0.531841e+09 8.725782 20.091855 0.108848e+08 7.036821 16.202880 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8681 4.6805 0.1476 6.0738 -167.1653 -133.2818 -154.7313 -13.5060 2.2416 0.5847 -15.4392 18.4443 -3.0052 -13.5060 2.2416 0.5847 14.0220 -17.6486 -1.9060 -12.2964 -44.2553 -0.1558 -4.6422 -8.9232 6.6443 5.4445 -3932.7513 -3008.3563 -871.8221 -25.7505 -9.6307 -143.5771 27.5627 4.6502 9.7296 -1165.0975 -789.4256 -644.0278 -3.0676 19.8844 0.6284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1973.6237656 1.892E-9 8.82E-7 0.1281025 0.1522977 -14.8730736,17.0815958,-2.2085223,-2.1413749,1.6053943,0.3129617 C01 [X(C7H5F12Sb1Te1)] 1.9585468 1.3657888 0.095125 -0.0835985 0.0110922 -0.0478299 0.0492575 -0.0758667 0.1975864 0.0132128 -0.0015915 0.016397 -0.0274422 0.0763729 0.0298325 -0.0118851 -0.2477504 -0.196943 -0.0597692 0.2828479 -0.0849402 -0.2471497 -0.0889015 0.0150134 -0.1019693 0.3490688 0.0065143 0.0268372 -0.0146293 -0.1260916 -0.0091518 -0.0104003 -0.0391914 0.1013831 -0.2406478 0.2002895 0.0417854 -0.2573629 -0.1034547 -0.05697 0.0121485 0.0884008 -0.0367268 -0.0775455 -0.1969191 0.0079379 0.0023644 -0.0026563 -0.0293724 -0.0696242 0.0170811 -0.0497192 0.1288201 0.0085748 0.0217386 0.0057716 0.0432745 0.1210395 0.0357495 -0.0089421 0.0153544 0.0227993 -0.0419871 -0.0158651 -0.0266229 0.0199177 0.1169107 -0.0051224 -0.0027361 0.0048672 0.1444833 0.0269242 0.0005257 0.0213837 0.1161947 0.1375461 -0.0041102 -0.0060604 0.0070442 0.1473018 -0.0213864 -0.0016104 -0.0151495 0.1342072 0.1129417 0.0417679 -0.0331645 0.0303493 0.0276671 0.0286972 -0.0253684 0.0080756 0.0270908 0.1058733 0.0304748 -0.0040044 0.0325854 -0.0121541 -0.0033319 -0.004529 -0.0035063 0.0932563 3.2119247 -0.0299053 -0.0311308 0.116144 2.1522855 0.0123306 -0.1224599 0.0077214 2.3802183 -0.9446613 0.0725932 0.1008347 -0.0023155 -0.6155721 0.0066009 0.1128015 -0.0041731 -0.3518386 -0.4166449 0.0575037 -0.1313086 0.06778 -0.6834797 0.025656 -0.1441224 -0.02062 -0.8109727 -0.3943134 0.0606747 -0.0357337 0.0557311 -0.6764113 -0.0663526 -0.0557267 -0.0179993 -0.8095369 3.6559123 0.3609171 -0.0240719 -0.0587895 2.4834371 0.0270414 0.0910789 -0.0316118 2.3805203 -1.9395464 -0.1672796 0.0880328 0.071207 -0.6547203 0.0252572 0.0515623 0.0547283 -0.3591074 -0.5816468 -0.063884 0.0630242 -0.0364817 -0.4857035 0.0706543 0.0864591 0.0824415 -0.630887 -0.5728134 -0.0759458 -0.0079222 -0.061954 -0.6436333 -0.0808081 -0.0304068 -0.076588 -0.4776085 -0.7846908 0.0257493 -0.0576232 0.0730059 -0.4726881 0.0154311 -0.062908 0.015575 -0.4646812 -0.6831681 -0.138357 0.0117566 -0.0801086 -0.4975729 0.0092709 0.0588323 0.0568609 -0.549825 -0.6598203 -0.1380262 0.0157492 -0.0945901 -0.574706 -0.0538979 0.0008781 -0.0566639 -0.4426545 1.4984492 -0.1057455 -0.0170607 -0.3983925 2.9525517 -0.0002226 0.004228 -0.0351718 1.4265836 -0.4482651 -0.3325672 -0.2443098 -0.1239883 -0.8314217 -0.2088698 -0.2262061 -0.3528846 -0.4504843 -0.8486519 0.5293879 0.1534433 0.3973005 -0.8032611 -0.0758257 0.1752828 -0.1384721 -0.2586431 -0.2326906 -0.0845624 0.1079212 0.0349108 -0.8152801 0.2857152 0.0558112 0.5152766 -0.7142784 112.3285462|-15.345171|181.3293046|6.4107266|2.8613873|124.5981083 0.000000578 0.000000131 0.000000344 -0.000000991 0.000000504 0.000001005 0.000000111 -0.000001295 0.000000718 0.000001122 0.000001041 -0.000000174 0.000000400 -0.000000194 0.000000045 0.000000610 0.000000178 0.000000028 -0.000000250 -0.000000207 0.000000320 -0.000000610 -0.000000118 0.000000182 0.000000864 -0.000000021 0.000000273 0.000001543 0.000000219 -0.000000070 0.000000922 0.000000081 0.000000090 -0.000000831 -0.000000484 -0.000000730 -0.000000048 -0.000001035 0.000001633 -0.000000212 -0.000000566 0.000001115 0.000001771 -0.000000515 0.000001018 -0.000000881 -0.000000123 0.000000990 -0.000000142 0.000001043 -0.000002784 -0.000002103 0.000000711 -0.000001446 -0.000000289 0.000000341 -0.000000812 0.000000014 0.000001009 -0.000001847 0.000001018 0.000000617 -0.000000955 -0.000000026 0.000000351 -0.000000506 0.000001474 0.000000066 -0.000000055 -0.000000654 -0.000000415 -0.000000181 -0.000001828 -0.000000636 0.000001075 -0.000001562 -0.000000684 0.000000724 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3,23,24,25,26,13,14,15,17,12;18;19;20;21;22;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:26C3C3C3C3C3C3HHHHHTeFFFSb6F2FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s12s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;