Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 135 135 924 (5D, 7F) def2TZVP 90 90 C1[X(C7H5F17Sb2Te)] C1[X(C7H5F17Sb2Te)] RPBE1PBE def2TZVP FTS #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(CalcFC,TS,noeigen,maxstep=8,notrust,GDIIS) freq 778.1677543999997 0 1 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/Sb2F11_CF3.log chk=Sb2F11_CF3.chk #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(CalcFC,TS,noeige 1/5=1,8=8,9=1,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=8,9=1,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/5=1,8=8,9=1,11=1,18=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 27 28 29 30 31 32 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 12 19 19 19 121 19 19 19 19 19 19 121 19 19 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 12.0000000 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 5 1 1 1 1 1 1 5 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 12 12 12 15 15 15 16 16 16 17 19 20 20 20 20 20 20 22 27 27 27 27 27 2 6 7 3 8 4 9 5 12 6 10 11 28 13 14 15 16 18 19 17 18 19 21 21 21 22 23 24 25 26 27 28 29 30 31 32 1.388 1.3867 1.0837 1.3843 1.0832 1.3898 1.0814 1.3894 2.0713 1.3854 1.0812 1.0827 2.3732 1.8645 1.9266 1.9756 2.8475 2.7979 2.7425 1.2397 1.2445 1.2264 2.7255 2.7717 1.9262 2.0231 1.859 1.853 1.8595 1.8792 2.1029 1.881 1.8657 1.8577 1.8775 1.8573 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 4 4 4 13 13 12 12 12 18 15 17 17 18 16 15 16 21 21 21 21 22 22 22 23 23 24 24 25 17 17 19 20 22 22 22 22 28 28 28 29 29 30 30 31 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 12 12 12 12 12 15 15 15 15 16 16 16 16 17 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 22 27 27 27 27 27 27 27 27 27 27 27 27 28 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 28 13 14 15 14 15 16 18 19 19 17 18 19 19 21 21 21 22 23 25 26 23 24 26 24 25 25 26 26 19 20 20 27 28 29 30 31 29 31 32 30 32 31 32 32 27 120.6372 119.6882 119.6698 120.2583 120.2876 119.4449 118.2009 120.8799 120.9181 122.4418 118.867 118.4065 118.3004 121.303 120.3918 120.1482 120.6153 119.2202 137.4357 102.5706 91.3874 90.5649 85.4076 84.6693 80.4914 91.2579 92.7498 45.3156 135.574 118.3002 120.7208 119.5393 85.4652 81.5188 83.6209 83.0745 88.3842 91.4771 84.3163 85.5228 88.8148 85.5499 93.579 94.925 96.6015 92.5023 93.3684 45.8902 113.4123 102.8646 153.7424 82.655 84.2492 85.6547 84.206 89.0383 86.9 95.0804 91.2713 96.043 90.4567 96.601 95.3895 125.6161 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 21 22 23 22 28 29 14 21 22 23 22 28 29 12 20 20 20 27 27 27 12 20 20 20 27 27 27 15 24 25 26 32 30 31 15 24 25 26 32 30 31 4 22 21 21 28 22 22 4 22 21 21 28 22 22 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.9523 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 171.8893 174.5516 172.7005 177.7354 168.3097 168.4552 170.2679 177.4039 180.5717 188.1257 179.6929 181.4893 182.6222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 6 5 4 4 4 13 13 13 12 12 18 15 18 19 17 18 16 16 15 15 16 16 22 22 23 23 25 25 26 26 21 23 24 26 20 20 20 20 22 29 31 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 10 10 28 15 15 15 15 15 15 16 19 19 17 17 17 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 15 13 14 15 1 11 1 11 28 28 27 16 18 19 16 18 19 17 21 21 21 21 21 21 21 19 20 17 20 17 20 17 19 17 19 17 19 17 19 27 27 27 27 28 29 30 31 10 10 10 10 -0.7116 -179.6006 178.4883 -0.4007 -0.0523 178.4689 -179.2523 -0.7312 1.3426 -178.2951 -179.759 0.6033 -1.2778 -175.0473 178.3597 4.5902 0.5374 -178.6664 174.3343 -4.8695 -87.015 -1.4114 -171.6792 98.962 -175.4344 14.2978 0.1421 -178.3997 179.3534 0.8116 108.9939 -70.1934 11.2727 -126.3195 -149.4762 -104.1546 131.1078 107.9511 153.2727 1.5622 23.9735 113.0228 44.3618 141.87 -51.8837 50.8988 -143.0235 24.6338 109.94 -107.9897 141.7518 -25.001 -135.2594 -94.4816 -47.2568 179.8334 -132.9417 84.9467 132.1715 -8.2922 38.9326 128.8623 -142.2252 -48.5415 44.0612 -134.227 136.0038 44.2837 -46.6184 -44.5026 39.8226 -129.0539 135.8044 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|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 0.10000e-02 0.10000e-05 F 1071 A 924 A 1580 1071 4790.5558876340 32 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= 55278 NPrTT= 179732 LenC2= 43687 LenP2D= 92932. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 7.54D-06 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 Berny optimization. saddle point Step number 154 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01620 -0.00016 0.00056 0.00205 0.00214 0.00533 0.00640 0.00806 0.00952 0.01025 0.01186 0.01505 0.01662 0.01743 0.01860 0.01984 0.02238 0.02448 0.02544 0.02782 0.02797 0.02864 0.03100 0.03456 0.03810 0.04075 0.04266 0.04431 0.04878 0.05221 0.05863 0.06535 0.06767 0.07294 0.07752 0.08105 0.08502 0.08730 0.09149 0.09608 0.09817 0.09948 0.10763 0.11309 0.11455 0.11574 0.11856 0.12112 0.12273 0.12306 0.12856 0.13271 0.14428 0.14775 0.15360 0.15451 0.16108 0.17603 0.18357 0.19184 0.19456 0.20868 0.21788 0.22870 0.23070 0.25203 0.26403 0.26703 0.27262 0.27697 0.27869 0.28471 0.28712 0.28913 0.29482 0.31396 0.31702 0.36273 0.36385 0.36540 0.36710 0.37245 0.41925 0.43075 0.47791 0.48040 0.49735 0.50251 0.52706 0.64818 R17 D44 D47 A25 D46 1 0.48638 -0.26945 0.25764 0.22426 -0.21730 D45 R18 A26 A27 D38 1 2 3 0.00317263 0.00000643 0.00000000 0.00000618 0.00000530 0.00000530 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.62288 2.62322 2.04748 2.61824 2.04644 2.62457 2.04244 2.62450 3.91808 2.61760 2.04274 2.04649 6.36222 3.53343 3.66758 3.65577 7.13596 7.02490 7.34894 2.34847 2.35009 2.34537 5.40676 5.48191 3.57326 3.86458 3.52666 3.52743 3.52281 3.53256 3.87940 3.56682 3.52580 3.52928 3.53095 3.52314 2.10486 2.08907 2.08923 2.09805 2.10104 2.08409 2.06223 2.10587 2.11508 2.14054 2.06649 2.07595 2.06174 2.11384 2.10760 2.09867 2.10041 2.08407 1.49726 1.78053 1.58039 1.59194 1.44252 1.44029 0.88786 1.10962 1.04334 0.56857 2.14001 2.07776 2.08219 2.07502 1.55784 1.37774 1.52674 1.49918 1.55540 1.62990 1.53921 1.48885 1.49104 1.49563 1.58330 1.65008 1.66309 1.58151 1.64816 0.76221 2.19227 1.98023 2.65068 1.50359 1.48375 1.48605 1.49360 1.56068 1.54160 1.63276 1.57908 1.65287 1.57688 1.66084 1.65280 1.97437 3.17233 2.99022 3.12908 3.09461 3.13635 2.98964 2.97736 2.88354 3.13204 3.13906 3.29577 3.14655 3.15304 3.17004 0.00529 -3.13340 3.14024 0.00155 0.00442 3.13653 -3.13053 0.00158 0.00121 3.14016 3.13992 -0.00431 -0.01792 -3.13738 3.12633 0.00687 0.02733 -3.11667 -3.13651 0.00267 -1.76256 -0.32088 3.07876 1.40033 2.84201 -0.04153 -0.02008 3.13091 3.12391 -0.00828 0.92999 -2.21407 1.43586 -2.54497 -2.84227 -2.19797 1.95865 1.66136 2.30565 -0.17143 0.59782 2.12379 1.01542 2.65434 -0.81926 0.80563 -2.66746 0.40583 1.93555 -1.72964 2.49958 -0.40678 -2.46075 -2.08842 -1.23717 2.70503 -2.72691 1.05571 1.90696 -0.59074 0.26050 0.31758 1.87877 -2.81446 -1.22687 -0.21364 -1.78012 2.91651 1.33302 -2.04619 -0.56196 2.74163 1.09045 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00004 0.00001 -0.00000 -0.00000 -0.00630 0.00001 0.00006 -0.00007 0.00375 0.00659 0.00295 0.00003 0.00005 0.00003 0.00007 0.00105 0.00006 -0.00011 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00007 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00197 0.00007 0.00005 0.00014 -0.00010 -0.00004 -0.00108 -0.00146 -0.00073 -0.00034 -0.00072 -0.00007 -0.00001 -0.00001 0.00017 -0.00117 -0.00024 0.00037 -0.00000 -0.00016 -0.00005 0.00013 -0.00008 -0.00037 0.00004 0.00016 -0.00014 0.00002 0.00010 -0.00008 -0.00095 -0.00046 0.00015 0.00015 0.00009 -0.00012 -0.00021 -0.00007 0.00001 0.00004 0.00001 0.00004 0.00004 -0.00007 0.00008 -0.00045 0.00018 0.00029 0.00021 -0.00005 0.00019 0.00003 -0.00012 -0.00010 0.00001 0.00028 0.00026 -0.00013 -0.00007 0.00008 -0.00007 -0.00003 -0.00006 -0.00001 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0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00004 0.00001 0.00000 -0.00000 -0.00631 0.00001 0.00006 -0.00007 0.00376 0.00658 0.00296 0.00003 0.00005 0.00003 0.00006 0.00104 0.00007 -0.00011 -0.00005 0.00001 0.00000 0.00001 0.00004 -0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00197 0.00007 0.00005 0.00013 -0.00010 -0.00004 -0.00108 -0.00145 -0.00073 -0.00034 -0.00072 -0.00007 -0.00001 -0.00001 0.00017 -0.00116 -0.00024 0.00035 -0.00000 -0.00015 -0.00005 0.00013 -0.00007 -0.00037 0.00004 0.00015 -0.00013 0.00002 0.00010 -0.00008 -0.00095 -0.00046 0.00010 0.00013 0.00009 -0.00011 -0.00020 -0.00007 0.00000 0.00005 0.00002 0.00004 0.00004 -0.00007 0.00008 -0.00043 0.00018 0.00028 0.00020 -0.00005 0.00018 0.00002 -0.00012 -0.00011 0.00001 0.00028 0.00025 -0.00013 -0.00007 0.00008 -0.00007 -0.00003 -0.00006 -0.00001 -0.00005 -0.00003 -0.00006 -0.00004 0.00012 0.00010 0.00008 0.00005 -0.00006 -0.00010 -0.00004 -0.00007 -0.00005 -0.00004 -0.00001 -0.00000 0.00207 0.00197 0.00208 0.00203 0.00193 0.00204 0.00011 0.00009 0.00009 0.00008 0.00014 0.00016 0.00255 -0.00020 -0.00049 -0.00040 -0.00025 -0.00054 -0.00045 0.00182 0.00149 -0.00002 -0.00122 0.00003 -0.00028 0.00010 -0.00022 0.00007 0.00028 -0.00054 0.00039 -0.00008 0.00085 0.00164 0.00133 0.00151 0.00120 0.00136 0.00105 0.00126 0.00095 -0.00804 -0.00808 -0.00805 -0.00799 0.00792 0.00800 0.00799 0.00792 -0.00076 -0.00067 -0.00055 -0.00063 2.62288 2.62322 2.04748 2.61822 2.04644 2.62458 2.04243 2.62451 3.91811 2.61761 2.04274 2.04649 6.35591 3.53344 3.66764 3.65570 7.13973 7.03148 7.35190 2.34851 2.35014 2.34540 5.40682 5.48296 3.57333 3.86446 3.52662 3.52744 3.52281 3.53257 3.87944 3.56675 3.52584 3.52928 3.53097 3.52314 2.10486 2.08906 2.08925 2.09806 2.10105 2.08408 2.06223 2.10588 2.11508 2.14054 2.06647 2.07597 2.06174 2.11385 2.10759 2.09867 2.10042 2.08406 1.49922 1.78059 1.58044 1.59207 1.44241 1.44025 0.88678 1.10817 1.04261 0.56823 2.13929 2.07770 2.08218 2.07500 1.55802 1.37658 1.52649 1.49953 1.55540 1.62975 1.53916 1.48898 1.49096 1.49526 1.58334 1.65023 1.66296 1.58153 1.64825 0.76213 2.19132 1.97977 2.65078 1.50372 1.48384 1.48594 1.49340 1.56061 1.54160 1.63281 1.57910 1.65291 1.57691 1.66076 1.65288 1.97393 3.17251 2.99049 3.12928 3.09455 3.13653 2.98966 2.97724 2.88343 3.13204 3.13934 3.29602 3.14642 3.15298 3.17013 0.00521 -3.13342 3.14018 0.00154 0.00438 3.13650 -3.13059 0.00154 0.00134 3.14026 3.14000 -0.00426 -0.01798 -3.13748 3.12630 0.00680 0.02728 -3.11671 -3.13653 0.00267 -1.76049 -0.31891 3.08085 1.40236 2.84395 -0.03949 -0.01997 3.13100 3.12401 -0.00821 0.93013 -2.21392 1.43840 -2.54517 -2.84276 -2.19837 1.95840 1.66081 2.30520 -0.16961 0.59931 2.12377 1.01420 2.65437 -0.81954 0.80573 -2.66767 0.40590 1.93584 -1.73018 2.49997 -0.40686 -2.45990 -2.08677 -1.23584 2.70654 -2.72571 1.05707 1.90801 -0.58948 0.26145 0.30953 1.87069 -2.82251 -1.23486 -0.20572 -1.77212 2.92449 1.34094 -2.04695 -0.56262 2.74107 1.08982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.013570 0.003172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO 1.700606e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 12 12 12 15 15 15 16 16 16 17 19 20 20 20 20 20 20 22 27 27 27 27 27 2 6 7 3 8 4 9 5 12 6 10 11 28 13 14 15 16 18 19 17 18 19 21 21 21 22 23 24 25 26 27 28 29 30 31 32 1.388 1.3881 1.0835 1.3855 1.0829 1.3889 1.0808 1.3888 2.0734 1.3852 1.081 1.083 3.3667 1.8698 1.9408 1.9345 3.7762 3.7174 3.8889 1.2428 1.2436 1.2411 2.8611 2.9009 1.8909 2.045 1.8662 1.8666 1.8642 1.8694 2.0529 1.8875 1.8658 1.8676 1.8685 1.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 4 4 4 13 13 12 12 12 18 15 17 17 18 16 15 16 21 21 21 21 22 22 22 23 23 24 24 25 17 17 19 20 22 22 22 22 28 28 28 29 29 30 30 31 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 12 12 12 12 12 15 15 15 15 16 16 16 16 17 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 22 27 27 27 27 27 27 27 27 27 27 27 27 28 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 28 13 14 15 14 15 16 18 19 19 17 18 19 19 21 21 21 22 23 25 26 23 24 26 24 25 25 26 26 19 20 20 27 28 29 30 31 29 31 32 30 32 31 32 32 27 120.5998 119.6951 119.704 120.2095 120.3809 119.4094 118.1568 120.6577 121.1853 122.6439 118.4013 118.9429 118.1292 121.1143 120.7563 120.2449 120.3447 119.4082 85.7864 102.0167 90.5496 91.2115 82.6502 82.5228 50.8706 63.5768 59.7788 32.5769 122.6138 119.047 119.3008 118.8898 89.2579 78.9387 87.4755 85.8966 89.1176 93.3866 88.1902 85.3051 85.4301 85.6933 90.7166 94.5427 95.288 90.6139 94.4324 43.6713 125.6079 113.4586 151.8725 86.1494 85.0128 85.1445 85.5772 89.4201 88.3271 93.5502 90.4747 94.7025 90.3485 95.159 94.6987 113.123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 21 22 23 22 28 29 14 21 22 23 22 28 12 20 20 20 27 27 27 12 20 20 20 27 27 15 24 25 26 32 30 31 15 24 25 26 32 30 4 22 21 21 28 22 22 4 22 21 21 28 22 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3267 179.2832 177.3078 179.6996 171.2939 170.59 165.2149 179.4526 179.8547 188.8338 180.2839 180.6561 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 6 5 4 4 4 13 13 13 12 12 18 15 18 19 17 18 16 16 15 15 16 16 22 22 23 23 25 25 26 26 21 23 24 26 20 20 20 20 22 29 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 10 10 28 15 15 15 15 15 15 16 19 19 17 17 17 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 15 13 14 15 1 11 1 11 28 28 27 16 18 19 16 18 19 17 21 21 21 21 21 21 21 19 20 17 20 17 20 17 19 17 19 17 19 17 19 27 27 27 27 28 29 30 31 10 10 10 0.3028 -179.5304 179.9223 0.089 0.2535 179.71 -179.3659 0.0906 0.0694 179.9179 179.9043 -0.2472 -1.0267 -179.7585 179.1256 0.3938 1.5658 -178.572 -179.709 0.1532 -100.9871 -18.3849 176.4002 80.2332 162.8354 -2.3795 -1.1503 179.3881 178.987 -0.4746 53.2845 -126.8569 82.2685 -145.816 -162.8498 -125.9343 112.2225 95.1887 132.1042 -9.8223 34.2527 121.6843 58.1793 152.0827 -46.9402 46.1591 -152.8339 23.2523 110.899 -99.101 143.2153 -23.3067 -140.9905 -119.6574 -70.8847 154.9867 -156.2407 60.4879 109.2605 -33.8471 14.9256 18.1957 107.6457 -161.2568 -70.2943 -12.2404 -101.9935 167.1035 76.3763 -117.2381 -32.1977 157.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0441520950 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.388000 0.000000 2.403959 1.384252 0.000000 2.740727 2.380372 1.389850 0.000000 2.402552 2.789868 2.435975 1.389414 0.000000 1.386719 2.410654 2.792234 2.382255 1.385442 0.000000 1.083651 2.142604 3.382660 3.824318 3.381808 2.141258 0.000000 2.148549 1.083161 2.136241 3.365067 3.873008 3.391893 2.471009 0.000000 3.389080 2.149924 1.081407 2.155374 3.413359 3.873442 4.281436 2.471807 0.000000 3.384538 3.870982 3.415836 2.158778 1.081157 2.145679 4.276417 4.954106 4.306418 0.000000 2.150437 3.393722 3.874596 3.364385 2.134507 1.082674 2.474551 4.288687 4.955622 2.461004 0.000000 4.807706 4.295803 3.000306 2.071341 2.993182 4.292031 5.890277 5.134538 3.077676 3.072792 5.123712 0.000000 5.598514 5.042903 3.804366 3.073751 3.917397 5.134361 6.647300 5.796298 3.749292 3.954137 5.937790 1.864512 0.000000 5.224606 4.233997 2.877912 2.862793 4.197471 5.212872 6.243669 4.720064 2.258741 4.653363 6.218815 1.926626 2.571587 0.000000 5.228624 5.223204 4.215460 2.876491 2.879159 4.233460 6.247235 6.234911 4.671675 2.259785 4.709937 1.975615 2.587475 3.887615 0.000000 6.959198 6.808061 5.722032 4.625495 4.836349 6.086405 7.950168 7.711373 5.920693 4.313748 6.539324 3.186340 4.468042 4.564411 2.847518 0.000000 7.387556 7.067850 5.946763 5.068226 5.498556 6.693405 8.370210 7.861926 5.971219 5.165732 7.242945 3.574004 4.977871 4.471035 3.832432 1.239744 0.000000 7.608957 7.450733 6.296884 5.131215 5.346394 6.673812 8.630542 8.377735 6.461866 4.720070 7.108949 3.460352 4.236236 4.901816 2.797907 1.244503 2.132761 0.000000 6.371545 6.444359 5.543404 4.369899 4.254320 5.382525 7.292406 7.403626 5.949153 3.624732 5.686011 3.456081 4.875987 5.029560 2.742546 1.226447 2.143509 2.134941 0.000000 5.324591 5.215630 4.754721 4.400174 4.537782 5.008072 5.994343 5.824397 5.060733 4.702260 5.473928 4.580119 6.438320 5.093463 5.167534 4.201628 3.912930 5.420194 3.710820 0.000000 4.961664 4.610987 3.702843 3.115064 3.619775 4.537005 5.880755 5.349102 3.881151 3.748388 5.221881 2.724163 4.585833 3.368654 3.600231 2.903640 2.725521 3.984002 2.771702 1.926246 0.000000 4.666194 5.040699 4.736574 3.981453 3.503557 3.906027 5.307552 5.887315 5.404840 3.361175 4.057074 4.483284 6.190083 5.627817 4.316721 4.020053 4.326773 5.091495 3.042329 2.023142 2.619870 0.000000 3.857293 3.697773 3.604141 3.691509 3.870796 3.942489 4.407153 4.161916 4.004522 4.426817 4.529196 4.626031 6.325688 4.841544 5.455093 5.395302 5.267567 6.497949 4.878653 1.859044 2.639038 2.638550 0.000000 6.190937 6.320960 6.185080 5.926670 5.797563 5.931667 6.601725 6.822139 6.584560 5.933972 6.150814 6.370476 8.214623 6.896822 6.738763 5.699719 5.427436 6.930337 5.023356 1.852954 3.768777 2.715044 2.705467 0.000000 6.415507 5.948308 5.382792 5.357773 5.880538 6.385929 7.077124 6.312806 5.323068 6.190807 7.016589 5.240739 7.029282 5.123905 6.308632 5.000100 4.270627 6.174985 4.920994 1.859514 2.711621 3.878229 2.739964 2.771906 0.000000 6.835299 6.784122 6.114499 5.450595 5.514573 6.243264 7.580193 7.499392 6.377190 5.331423 6.594015 5.005440 6.809365 5.807448 5.211637 3.317419 2.909647 4.540109 2.914402 1.879223 2.554389 2.652280 3.721322 2.696104 2.720278 0.000000 5.661388 6.412804 6.254193 5.284132 4.343855 4.582195 6.143852 7.342066 7.079551 3.790711 4.238959 5.791568 7.231093 7.289569 4.894014 4.835972 5.480820 5.650799 3.619309 4.018192 4.502537 2.102854 4.603594 4.122806 5.852711 4.004043 0.000000 5.179765 5.837110 5.444880 4.223287 3.252787 3.894334 5.873052 6.882069 6.269126 2.373219 3.694285 4.514541 5.677956 6.256616 3.222574 3.906416 4.856304 4.436565 2.771337 4.486572 4.129485 2.636047 4.937273 5.271528 6.239109 4.456005 1.880984 0.000000 4.386075 5.409257 5.628064 4.883509 3.730241 3.407927 4.636729 6.273580 6.595711 3.481059 2.808149 6.029269 7.333685 7.364592 5.314722 6.026800 6.672179 6.815175 4.878342 4.533499 5.024986 2.667698 4.335672 4.575169 6.353369 5.207995 1.865708 2.627006 0.000000 6.475529 7.197506 7.204296 6.486686 5.680111 5.676513 6.774428 7.969016 7.965726 5.364990 5.337413 7.093675 8.708657 8.325814 6.525161 6.003425 6.344106 6.989885 4.872660 4.015019 5.209057 2.698353 4.662597 3.266621 5.673833 4.068220 1.857707 3.718940 2.661905 0.000000 6.999650 7.488766 7.024661 5.961840 5.330377 5.937492 7.639073 8.424379 7.663205 4.667916 5.808337 5.819242 7.316071 7.330923 4.917019 3.852502 4.393934 4.671422 2.741689 3.986130 4.344638 2.673908 5.230529 4.236780 5.573845 3.095295 1.877479 2.584775 3.723231 2.651717 0.000000 6.948014 7.879783 7.798596 6.745093 5.627094 5.757977 7.310588 8.833840 8.689872 4.899999 5.141907 7.223248 8.433668 8.880312 5.946206 6.054133 6.855000 6.629278 4.846175 5.849204 6.265464 3.959322 6.418446 5.760555 7.660798 5.599049 1.857253 2.757934 2.767640 2.773752 2.762126 0.000000 C7H5F17Sb2Te C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1401475 0.0847692 0.0794807 -24.98396 -24.97827 -24.97544 -24.82439 -24.78754 -24.78697 -24.78581 -24.78235 -24.78144 -24.78111 -24.78063 -24.77842 -24.77826 -24.77487 -24.77388 -24.75523 -24.74581 -10.67031 -10.28083 -10.25711 -10.25548 -10.24952 -10.24672 -10.24583 -6.44490 -5.89719 -5.89270 -4.56929 -4.56884 -4.55943 -4.11941 -4.11654 -4.11585 -4.11540 -4.11105 -4.11095 -1.75329 -1.74773 -1.74115 -1.73985 -1.73846 -1.54955 -1.47982 -1.47968 -1.47540 -1.47419 -1.46389 -1.45682 -1.45602 -1.45359 -1.45294 -1.45254 -1.45245 -1.44829 -1.27829 -1.25117 -1.24193 -1.23814 -1.22914 -1.22247 -1.21972 -1.21822 -1.19895 -1.19509 -1.19274 -1.18426 -1.18284 -1.17637 -0.91426 -0.86358 -0.80832 -0.79800 -0.79393 -0.79043 -0.75402 -0.72071 -0.69663 -0.65778 -0.65102 -0.63784 -0.63642 -0.63160 -0.62341 -0.61735 -0.58697 -0.58352 -0.56479 -0.56146 -0.55249 -0.54547 -0.54190 -0.53351 -0.52654 -0.51787 -0.51167 -0.50428 -0.49454 -0.49306 -0.48936 -0.48235 -0.48115 -0.47709 -0.47332 -0.47056 -0.46951 -0.46637 -0.46480 -0.46417 -0.46348 -0.46165 -0.45975 -0.45701 -0.45604 -0.45306 -0.45253 -0.45141 -0.44952 -0.44848 -0.44752 -0.44312 -0.43820 -0.43814 -0.43708 -0.43545 -0.43249 -0.42837 -0.42438 -0.41781 -0.41434 -0.41263 -0.37808 -0.37683 -0.33184 -0.30042 -0.29202 -0.17917 -0.11476 -0.08455 -0.06961 -0.03090 -0.02258 -0.01265 -0.00313 0.02770 0.05321 0.06329 0.07254 0.07402 0.08025 0.08470 0.08893 0.10396 0.11600 0.12207 0.12724 0.13181 0.14105 0.14880 0.15311 0.15726 0.16418 0.16585 0.16771 0.17877 0.17912 0.18882 0.19408 0.19686 0.19733 0.21094 0.21614 0.21943 0.22854 0.23362 0.23541 0.23936 0.24353 0.25135 0.25417 0.26120 0.27078 0.27460 0.28007 0.29577 0.30064 0.30748 0.31258 0.32072 0.32586 0.33117 0.33520 0.34178 0.34717 0.35307 0.36474 0.36959 0.37485 0.37942 0.39245 0.39475 0.39858 0.40903 0.41174 0.41492 0.42429 0.43243 0.43378 0.44440 0.44698 0.45246 0.47042 0.47348 0.47829 0.47999 0.48974 0.49319 0.50493 0.51212 0.51709 0.52031 0.52644 0.53140 0.54003 0.54401 0.54731 0.55095 0.56505 0.57330 0.57418 0.58272 0.58523 0.59163 0.59301 0.59670 0.60315 0.60778 0.60870 0.61525 0.62274 0.63033 0.63547 0.64154 0.64962 0.65356 0.65880 0.66300 0.66664 0.67079 0.68403 0.68563 0.68937 0.69440 0.69660 0.70642 0.70943 0.71401 0.71795 0.72364 0.72760 0.73429 0.73869 0.73996 0.74168 0.74953 0.75215 0.75288 0.75922 0.76232 0.76626 0.77189 0.77533 0.77930 0.78171 0.78612 0.79065 0.79663 0.79951 0.80509 0.80932 0.81554 0.81676 0.82326 0.83797 0.84212 0.84839 0.85425 0.85677 0.87086 0.87230 0.87688 0.88282 0.89274 0.89564 0.90151 0.90720 0.91497 0.91840 0.92974 0.93972 0.94512 0.95748 0.96213 0.96650 0.96878 0.98155 0.98956 1.00306 1.01334 1.01573 1.02493 1.02941 1.03914 1.04783 1.05332 1.06378 1.07114 1.07470 1.07769 1.09164 1.09488 1.10519 1.11016 1.11795 1.12870 1.13944 1.14281 1.15220 1.15662 1.16189 1.17531 1.17827 1.19025 1.19401 1.20375 1.20779 1.21450 1.21605 1.22472 1.23945 1.24999 1.25175 1.25375 1.26068 1.27031 1.27752 1.28117 1.29003 1.29722 1.30404 1.30714 1.31307 1.32070 1.32664 1.33223 1.34228 1.35252 1.35720 1.37292 1.37643 1.40307 1.42289 1.42597 1.44533 1.45098 1.46269 1.47454 1.47955 1.49592 1.49758 1.50692 1.51654 1.54847 1.56465 1.57172 1.59038 1.60355 1.60698 1.61231 1.64369 1.65520 1.65679 1.66799 1.70292 1.71189 1.72486 1.72908 1.74239 1.74726 1.76360 1.78754 1.80721 1.82442 1.86500 1.88937 1.90121 1.90847 1.91452 1.92129 1.92772 1.93334 1.93587 1.93701 1.94096 1.94387 1.94501 1.94855 1.95338 1.95477 1.95614 1.95927 1.97152 1.97432 1.97714 1.97896 1.98256 1.98516 1.99038 1.99362 1.99821 2.00060 2.00495 2.01035 2.01776 2.02228 2.02711 2.04654 2.05256 2.05954 2.06948 2.07822 2.08372 2.08853 2.09326 2.10287 2.10572 2.10745 2.12401 2.12629 2.14446 2.14555 2.15837 2.17133 2.18152 2.20310 2.20727 2.21051 2.21508 2.22323 2.22807 2.24281 2.25146 2.25480 2.25941 2.26236 2.26928 2.27308 2.28342 2.28610 2.30000 2.30521 2.32867 2.33121 2.34027 2.34537 2.34756 2.35662 2.35905 2.37104 2.37557 2.38848 2.38948 2.39957 2.40229 2.40459 2.43800 2.45531 2.47064 2.48283 2.49795 2.50938 2.51948 2.53676 2.56718 2.57279 2.58356 2.60157 2.60383 2.61161 2.61682 2.62141 2.63013 2.63854 2.64013 2.64659 2.65588 2.66169 2.66717 2.67725 2.68029 2.68248 2.69132 2.69929 2.70442 2.70644 2.72486 2.72752 2.73821 2.74360 2.75658 2.76330 2.76996 2.77567 2.78714 2.78974 2.80396 2.81920 2.82131 2.82614 2.82960 2.83097 2.84160 2.86610 2.87087 2.87897 2.88522 2.89726 2.90895 2.92702 2.94095 2.94587 2.96400 2.97634 2.98841 3.00355 3.00935 3.02116 3.03228 3.05483 3.05865 3.07317 3.07845 3.08782 3.09423 3.09695 3.10364 3.11527 3.11782 3.12412 3.13721 3.14056 3.15256 3.15995 3.18250 3.18373 3.19595 3.21423 3.22880 3.23056 3.23884 3.24326 3.25356 3.26122 3.26607 3.26886 3.27638 3.28164 3.28915 3.29314 3.30053 3.31063 3.31440 3.32222 3.32527 3.33023 3.33696 3.33930 3.34437 3.35585 3.35731 3.36317 3.36949 3.37506 3.37965 3.39766 3.40001 3.40584 3.41960 3.43107 3.43709 3.44229 3.44796 3.45928 3.46921 3.47720 3.49115 3.49476 3.50218 3.51295 3.51544 3.52720 3.54238 3.55248 3.56102 3.56866 3.58021 3.61036 3.62206 3.64142 3.65485 3.66324 3.66795 3.68453 3.69493 3.70267 3.74044 3.74606 3.75742 3.76894 3.77480 3.80705 3.81773 3.83014 3.86677 3.87327 3.88038 3.89002 3.92236 3.93300 3.94982 3.97146 3.98827 4.01444 4.03607 4.05290 4.05915 4.07558 4.08512 4.10935 4.11234 4.13718 4.15953 4.16921 4.17574 4.17844 4.19143 4.19441 4.20530 4.20755 4.21909 4.22323 4.23108 4.24154 4.25556 4.26150 4.28593 4.31322 4.32262 4.32591 4.34624 4.36070 4.37614 4.38972 4.40445 4.57101 4.62928 4.64653 4.66854 4.67267 4.72652 4.72961 4.86202 4.91445 4.94083 5.01601 5.05053 5.17458 5.18564 5.29205 5.33046 5.40466 5.55266 6.64575 6.69225 6.69378 6.69943 6.70200 6.70359 6.70571 6.77229 6.77676 6.80268 6.80887 6.81181 6.81839 6.82251 6.82373 6.82452 6.82607 6.83426 6.83705 6.83799 6.83890 6.83982 6.84031 6.84282 6.84315 6.84337 6.84392 6.84468 6.84575 6.84677 6.84865 6.85117 6.85357 6.85514 6.85875 6.86021 6.86111 6.86231 6.86420 6.86445 6.86452 6.86623 6.86703 6.86744 6.86765 6.86800 6.86843 6.86859 6.86895 6.86943 6.87031 6.87115 6.87181 6.87233 6.87345 6.87413 6.87450 6.87501 6.87566 6.87680 6.87779 6.87792 6.87823 6.88042 6.88092 6.88137 6.88353 6.88465 6.88522 6.88573 6.88996 6.89024 6.89317 6.89448 6.89495 6.89593 6.89706 6.89819 6.90057 6.90101 6.90184 6.90299 6.90352 6.90614 6.91179 6.91226 6.91751 6.91999 6.92204 6.92392 6.92783 6.93216 6.93675 6.93817 6.94383 6.94444 6.94949 6.95424 6.96164 6.96283 6.96552 6.97109 6.97523 6.98754 6.99451 6.99669 7.00196 7.01136 7.01405 7.02751 7.03251 7.08167 7.09952 7.37492 7.37824 7.51296 7.52744 7.54659 8.05677 8.13862 8.21185 8.22055 8.24011 8.25260 8.25343 8.25605 8.26090 8.26201 8.26250 8.26472 8.26699 8.26881 8.27260 8.27717 8.27757 8.27858 8.28179 8.28376 8.28841 8.28991 8.29108 8.29896 8.30097 8.30462 8.30609 8.31314 8.32015 8.32754 8.33317 8.33505 8.36195 8.36740 8.37217 8.38821 8.40292 8.41429 8.42213 8.45600 8.46649 8.48494 8.48939 8.49546 8.50605 8.53311 8.53502 8.53880 8.54415 8.54655 8.57786 8.58165 8.58285 8.60630 8.61043 8.61971 8.62564 8.63713 8.64407 8.64811 8.65368 8.66004 8.66953 8.68536 8.68757 8.70085 8.71646 8.73338 8.74301 8.76460 8.77038 8.78156 8.79535 8.80779 8.81422 8.81840 8.82368 8.82746 8.84340 8.86586 8.87370 8.90875 8.95231 8.96651 9.04356 9.15634 22.07253 22.65639 22.66381 22.74708 22.79612 23.17002 23.56419 38.87610 38.94911 39.07013 39.29879 39.32066 39.38285 39.40017 39.40743 39.41318 40.28979 40.32648 41.19384 56.97577 56.99469 57.01164 57.02007 57.03158 57.05187 57.05542 57.12244 57.15343 57.16032 57.17905 57.20603 57.22650 57.24621 57.27932 57.29330 57.35233 104.61778 112.91100 112.92175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H H H Te F F F C F F F Sb F F F F F F Sb F F F F F -0.108855 -0.114562 -0.238317 0.122002 -0.266816 -0.106976 0.152804 0.153895 0.169236 0.186971 0.147881 1.225431 -0.360217 -0.435691 -0.471948 0.654297 0.072934 0.067156 0.079997 1.905865 -0.494856 -0.473011 -0.403202 -0.402956 -0.419020 -0.424510 1.871789 -0.424604 -0.410819 -0.407036 -0.422765 -0.424097 -0.00000 -7.1041 -0.8711 -6.9320 9.9640 -238.0018 -228.4264 -157.3703 -2.9739 8.0207 -3.2171 -30.0690 -20.4936 50.5626 -2.9739 8.0207 -3.2171 55.3696 20.0798 -138.9338 17.4324 43.2609 -37.1392 -58.3393 -0.8976 -26.1407 -6.5213 -7474.3167 -3503.3318 -2732.2340 -48.8743 174.4199 -41.1724 58.7838 206.2409 90.4688 -1849.2935 -1617.0994 -1127.4942 32.8053 64.5614 -48.0537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.387966 0.000000 2.404435 1.385512 0.000000 2.739387 2.380058 1.388864 0.000000 2.404726 2.792392 2.436952 1.388827 0.000000 1.388149 2.411419 2.791736 2.379392 1.385172 0.000000 1.083477 2.142504 3.383400 3.822864 3.383565 2.142762 0.000000 2.149310 1.082931 2.136804 3.364273 3.875288 3.393298 2.472402 0.000000 3.387739 2.148243 1.080811 2.156771 3.415018 3.872528 4.280067 2.468438 0.000000 3.388699 3.873268 3.414631 2.156133 1.080972 2.149102 4.281071 4.956131 4.305675 0.000000 2.149115 3.393057 3.874685 3.363727 2.136507 1.082956 2.472152 4.288299 4.955480 2.469785 0.000000 4.812719 4.295120 2.994510 2.073357 3.002446 4.300073 5.896192 5.130638 3.069370 3.081785 5.138481 0.000000 5.518732 5.100743 3.929826 3.067453 3.727508 4.943525 6.551737 5.913729 4.012285 3.658508 5.670873 1.869810 0.000000 5.203184 4.230404 2.887162 2.853543 4.170233 5.180572 6.221247 4.725183 2.308326 4.618447 6.183083 1.940798 2.516825 0.000000 5.229455 5.217274 4.201155 2.865465 2.878278 4.236829 6.249567 6.226715 4.653902 2.258864 4.721629 1.934549 2.509429 3.842683 0.000000 7.424182 6.755109 5.428916 4.804937 5.694441 6.970297 8.480996 7.413119 5.117102 5.600044 7.760432 2.963414 4.074805 3.494823 3.776190 0.000000 7.525702 6.655251 5.311435 4.981731 6.087472 7.284917 8.565150 7.163067 4.765318 6.188710 8.181379 3.264003 4.274796 3.046320 4.567576 1.242759 0.000000 8.060608 7.497820 6.157865 5.354673 6.103540 7.454812 9.136279 8.233332 5.931330 5.828416 8.164508 3.340844 3.954404 4.071974 3.717416 1.243613 2.142848 0.000000 7.304682 6.736494 5.519293 4.874929 5.617991 6.820891 8.318740 7.410534 5.324989 5.498777 7.548127 3.360425 4.811827 4.175938 3.888891 1.241117 2.143482 2.139703 0.000000 6.043907 5.139396 4.428642 4.807999 5.762038 6.319948 6.780213 5.284794 3.988615 6.312254 7.211958 4.777205 6.514212 4.560242 6.052579 4.565227 4.249877 5.794523 4.044495 0.000000 5.327336 4.423853 3.321506 3.388683 4.502463 5.362841 6.261255 4.845295 2.885147 4.960108 6.311598 2.931776 4.645178 2.832900 4.382908 3.104584 2.861135 4.258849 2.900903 1.890890 0.000000 5.513465 5.057135 4.533490 4.518031 5.015977 5.498311 6.203555 5.464530 4.578731 5.387319 6.178248 4.768268 6.625846 5.318091 5.419045 4.890040 5.089047 5.972371 4.011687 2.045046 2.684077 0.000000 4.674144 3.708247 3.406524 4.200131 5.080524 5.279675 5.258359 3.637012 3.081593 5.877412 6.193803 4.932017 6.517419 4.573896 6.241503 5.734225 5.404340 6.886550 5.362404 1.866230 2.636209 2.653349 0.000000 7.093730 6.295442 5.894765 6.382349 7.167587 7.496975 7.632071 6.260492 5.533363 7.739106 8.288440 6.579762 8.347257 6.394891 7.697746 6.218319 5.936980 7.445001 5.522876 1.866636 3.746726 2.656735 2.655989 0.000000 7.015951 5.856679 5.086033 5.715375 6.899181 7.474775 7.740272 5.771683 4.292360 7.533653 8.467369 5.474147 6.933804 4.587573 7.091881 5.016935 4.249138 6.224949 4.875556 1.864189 2.732604 3.909155 2.740274 2.756980 0.000000 7.506660 6.708574 5.807841 5.837357 6.728819 7.518676 8.324463 7.002813 5.389322 7.025181 8.340750 5.202395 6.937272 5.247888 6.239277 3.883349 3.730497 5.071049 3.143892 1.869351 2.616614 2.665056 3.723459 2.655857 2.740129 0.000000 5.505875 5.511714 5.028864 4.482489 4.461054 5.014262 6.204294 6.209898 5.430462 4.459658 5.411022 4.720188 6.463993 5.942369 4.582561 5.094438 5.732052 5.873533 4.096975 3.975104 3.855580 2.052890 4.381521 4.642150 5.797429 4.122724 0.000000 5.086998 4.912069 4.042033 3.212544 3.459574 4.456793 6.014033 5.744740 4.371436 3.366742 5.043471 2.914487 4.647054 4.339237 2.872158 3.529405 4.244420 4.218745 2.797052 3.851973 2.845076 2.693789 4.345184 5.183021 5.377827 3.967900 1.887478 0.000000 3.849921 4.084927 3.999376 3.647025 3.378968 3.497416 4.422731 4.781243 4.649675 3.670405 3.867620 4.699714 6.284595 5.779260 4.669297 6.028085 6.493493 6.811978 5.291067 4.333164 4.145223 2.651323 3.904510 5.021657 6.058472 5.183280 1.865773 2.640530 0.000000 6.430424 6.519725 6.328097 6.027673 5.918508 6.138146 6.889726 7.034967 6.716742 6.012054 6.398245 6.513776 8.277248 7.556799 6.419765 6.734120 7.273884 7.582074 5.646023 4.644126 5.189138 2.655804 4.932535 4.550412 6.490305 4.817603 1.867614 3.744199 2.650816 0.000000 7.209902 7.033524 6.317296 5.738233 5.933930 6.703654 7.978336 7.688470 6.487094 5.803678 7.147708 5.330081 7.076467 6.479416 5.227708 4.596084 5.323629 5.341333 3.384577 4.163567 4.180786 2.667216 5.254663 4.705538 5.824814 3.445110 1.868500 2.616859 3.721313 2.649853 0.000000 6.116313 6.474232 6.064051 5.195016 4.723204 5.262806 6.757670 7.323609 6.664516 4.333688 5.327056 5.391082 6.856559 6.991168 4.539242 5.921170 6.813233 6.377885 4.969250 5.800160 5.392157 3.917231 6.123420 6.483528 7.584842 5.770811 1.864367 2.733908 2.743597 2.755002 2.745519 0.000000 C7H5F17Sb2Te C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1243404 0.0973074 0.0842537 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. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1024 1020 1020 1020 1024 MxSgAt= 32 MxSgA2= 32. 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= 55278 NPrTT= 179732 LenC2= 43515 LenP2D= 92368. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 7.89D-06 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 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. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1026 1025 1025 1026 1026 MxSgAt= 32 MxSgA2= 32. 1 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. 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 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. 9782 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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. Defaulting to unpruned grid for atomic number 52. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.08D-13 1.01D-09 XBig12= 1.84D-01 1.23D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.08D-13 1.01D-09 XBig12= 3.97D-02 8.45D-02. 93 vectors produced by pass 2 Test12= 1.08D-13 1.01D-09 XBig12= 1.22D-03 5.67D-03. 93 vectors produced by pass 3 Test12= 1.08D-13 1.01D-09 XBig12= 1.30D-05 5.89D-04. 93 vectors produced by pass 4 Test12= 1.08D-13 1.01D-09 XBig12= 7.02D-08 3.11D-05. 93 vectors produced by pass 5 Test12= 1.08D-13 1.01D-09 XBig12= 3.78D-10 1.45D-06. 86 vectors produced by pass 6 Test12= 1.08D-13 1.01D-09 XBig12= 7.53D-13 8.18D-08. 12 vectors produced by pass 7 Test12= 1.08D-13 1.01D-09 XBig12= 1.95D-15 3.57D-09. 5 vectors produced by pass 8 Test12= 1.08D-13 1.01D-09 XBig12= 9.16D-16 2.69D-09. 4 vectors produced by pass 9 Test12= 1.08D-13 1.01D-09 XBig12= 2.43D-15 4.53D-09. 4 vectors produced by pass 10 Test12= 1.08D-13 1.01D-09 XBig12= 2.08D-15 3.93D-09. 4 vectors produced by pass 11 Test12= 1.08D-13 1.01D-09 XBig12= 1.89D-15 4.36D-09. 2 vectors produced by pass 12 Test12= 1.08D-13 1.01D-09 XBig12= 1.44D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 675 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 273.050 -31.949 248.609 11.243 13.446 313.232 -2.79498326e+00 -3.42704637e-01 -2.72726371e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 6 9 9 9 51 9 9 9 9 9 9 51 9 9 9 9 9 0.000493615 -0.000039225 0.001210389 -0.000303215 0.001081634 0.000938083 0.000708934 -0.001247440 0.000112465 -0.001807036 -0.000608867 -0.000937548 -0.000389090 -0.000082499 0.001200898 0.000725492 -0.000037315 -0.000679361 -0.000267576 -0.000153321 0.000108851 0.000052788 -0.000175063 0.000206885 -0.000070171 -0.000149653 0.000354311 -0.000487275 0.000305246 0.000071328 -0.000300400 -0.000390705 0.000605802 0.004120521 0.003717059 -0.006968919 -0.003155760 -0.002900373 0.002125611 -0.004647883 0.002459094 0.004023225 0.000532150 -0.003992992 0.002136757 -0.002551223 0.001302724 -0.028076045 -0.000231743 -0.007290259 0.005912834 0.003604592 0.005941713 0.010121776 -0.001188499 0.000083978 0.004305634 -0.012620503 -0.009003199 -0.010625811 0.005495885 0.004111377 0.003963628 0.003243555 -0.000924810 0.001133835 0.001477064 0.001144493 0.002124411 0.003594166 0.001402975 0.001526852 0.000589361 0.002631904 0.001173001 0.002911390 0.002023881 0.003360620 -0.013589983 0.000420585 -0.005049835 0.003595615 -0.000288266 0.001314583 0.001883057 0.000341796 0.000726785 0.003055917 0.001798743 0.001033117 0.003186765 -0.000169234 0.002358636 0.002339492 -0.001313979 0.000187201 0.028076045 0.004551681 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -2714.83191827521 -2714.83191893246 -0.000000657252 -2714.83191894108 -0.000000008620 -2714.83191894250 -0.000000001425 -2714.83191894299 -0.000000000482 -2714.83191894291 0.000000000074 -2714.83191894 6 2.248626837292e+03 -1.585294756519e+04 6.096531215009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262959652 LenY= 40261811540 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) PT1742333.400S 2021-11-24T14:14:26.000 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 27 28 29 30 31 32 C C C C C C Te F F F C F F F Sb F F F F F F Sb F F F F F 0.043949 0.039333 -0.069081 0.122002 -0.079845 0.040905 1.225431 -0.360217 -0.435691 -0.471948 0.654297 0.072934 0.067156 0.079997 1.905865 -0.494856 -0.473011 -0.403202 -0.402956 -0.419020 -0.424510 1.871789 -0.424604 -0.410819 -0.407036 -0.422765 -0.424097 -0.00000 -24.96585 -24.96549 -24.96547 -24.82739 -24.78909 -24.78708 -24.78473 -24.77808 -24.77768 -24.77752 -24.77724 -24.77671 -24.77628 -24.77617 -24.77538 -24.75689 -24.75480 -10.65646 -10.29029 -10.26206 -10.26167 -10.25303 -10.25002 -10.24991 -6.45853 -5.89412 -5.89281 -4.58253 -4.58230 -4.57379 -4.11678 -4.11560 -4.11311 -4.11225 -4.11170 -4.11091 -1.76609 -1.76063 -1.75506 -1.75341 -1.75263 -1.53444 -1.47725 -1.47703 -1.47573 -1.47385 -1.45378 -1.45316 -1.45249 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57.03853 57.08896 57.10301 57.13194 57.16643 57.18069 57.18355 57.24248 57.25390 57.28041 57.29552 57.31491 104.62048 112.91196 112.92118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H H H Te F F F C F F F Sb F F F F F F Sb F F F F F -0.113858 -0.111098 -0.243687 0.140409 -0.249350 -0.099393 0.155461 0.155856 0.171706 0.173760 0.156807 1.230244 -0.345541 -0.432371 -0.426708 0.609051 0.056424 0.054244 0.055157 1.893383 -0.470278 -0.455742 -0.411120 -0.414808 -0.425537 -0.416534 1.886964 -0.455387 -0.408589 -0.416296 -0.415985 -0.427185 -0.00000 -3.70332516e+00 1.77673692e+00 -1.86505705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4129 4.5160 -4.7405 11.4660 -233.9820 -203.0987 -176.9477 -4.3609 8.9560 -36.7115 -29.3059 1.5775 27.7284 -4.3609 8.9560 -36.7115 66.5536 52.5771 -79.6208 -50.7020 24.5713 -53.3340 -44.6783 44.4602 -38.8245 39.5776 -6251.0381 -4152.7427 -2928.6407 -126.8484 208.7193 -60.1485 -144.7395 202.9041 -131.8669 -1698.5545 -1517.8566 -1113.2509 -61.2112 65.2957 -91.2705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2714.8319189 1.98E-9 1.994E-6 -21.5153534,-17.6886103,39.2039637,-2.0576919,7.9220827,-5.1959883 C01 [X(C7H5F17Sb2Te1)] -3.4954169 -1.0714786 -2.6426963 0.000001155 -0.000000863 0.000000522 0.000001674 -0.000000126 0.000000954 0.000000480 -0.000000299 0.000000361 0.000000942 -0.000000195 0.000001119 -0.000000137 0.000001322 -0.000001349 -0.000000018 -0.000000923 -0.000000908 0.000001730 -0.000001562 -0.000000065 0.000002669 -0.000000706 0.000001145 0.000001539 0.000000874 0.000001496 -0.000002401 0.000001028 -0.000001354 -0.000000285 -0.000001421 -0.000001259 0.000000577 0.000000637 0.000001164 -0.000001808 0.000003128 0.000001319 -0.000001074 0.000002303 0.000002008 -0.000004821 0.000001757 -0.000001713 0.000000496 0.000002120 0.000004836 -0.000001768 0.000003473 0.000000977 -0.000003994 0.000000966 -0.000000713 -0.000000249 0.000003822 -0.000000435 0.000001522 -0.000001283 0.000004257 -0.000001310 0.000000243 0.000000075 0.000003558 0.000000146 -0.000006711 0.000002421 -0.000001506 0.000001051 0.000002657 -0.000001706 0.000000892 0.000002272 0.000000379 0.000002558 0.000000352 0.000000234 -0.000001394 0.000001165 -0.000002607 0.000003379 -0.000002439 -0.000000170 -0.000002430 -0.000000529 -0.000002533 -0.000002083 -0.000000452 -0.000003275 -0.000002537 -0.000001748 -0.000001780 -0.000001994 -0.000002175 -0.000001478 -0.000003167 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C7H5F17Sb2Te)] RPBE1PBE def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/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 27 28 29 30 31 32 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 12 19 19 19 121 19 19 19 19 19 19 121 19 19 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 12.0000000 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 5 1 1 1 1 1 1 5 1 1 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 3.6000000 6.7500000 6.7500000 6.7500000 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Sb2F11_CF3.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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 12 12 12 15 15 15 16 16 16 17 19 20 20 20 20 20 20 22 27 27 27 27 27 2 6 7 3 8 4 9 5 12 6 10 11 28 13 14 15 16 18 19 17 18 19 21 21 21 22 23 24 25 26 27 28 29 30 31 32 1.388 1.3881 1.0835 1.3855 1.0829 1.3889 1.0808 1.3888 2.0734 1.3852 1.081 1.083 3.3667 1.8698 1.9408 1.9345 3.7762 3.7174 3.8889 1.2428 1.2436 1.2411 2.8611 2.9009 1.8909 2.045 1.8662 1.8666 1.8642 1.8694 2.0529 1.8875 1.8658 1.8676 1.8685 1.8644 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 4 4 4 13 13 12 12 12 18 15 17 17 18 16 15 16 21 21 21 21 22 22 22 23 23 24 24 25 17 17 19 20 22 22 22 22 28 28 28 29 29 30 30 31 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 12 12 12 12 12 15 15 15 15 16 16 16 16 17 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 22 27 27 27 27 27 27 27 27 27 27 27 27 28 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 28 13 14 15 14 15 16 18 19 19 17 18 19 19 21 21 21 22 23 25 26 23 24 26 24 25 25 26 26 19 20 20 27 28 29 30 31 29 31 32 30 32 31 32 32 27 120.5998 119.6951 119.704 120.2095 120.3809 119.4094 118.1568 120.6577 121.1853 122.6439 118.4013 118.9429 118.1292 121.1143 120.7563 120.2449 120.3447 119.4082 85.7864 102.0167 90.5496 91.2115 82.6502 82.5228 50.8706 63.5768 59.7788 32.5769 122.6138 119.047 119.3008 118.8898 89.2579 78.9387 87.4755 85.8966 89.1176 93.3866 88.1902 85.3051 85.4301 85.6933 90.7166 94.5427 95.288 90.6139 94.4324 43.6713 125.6079 113.4586 151.8725 86.1494 85.0128 85.1445 85.5772 89.4201 88.3271 93.5502 90.4747 94.7025 90.3485 95.159 94.6987 113.123 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 21 22 23 22 28 29 14 21 22 23 22 28 29 12 20 20 20 27 27 27 12 20 20 20 27 27 27 15 24 25 26 32 30 31 15 24 25 26 32 30 31 4 22 21 21 28 22 22 4 22 21 21 28 22 22 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.7611 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 171.3267 179.2832 177.3078 179.6996 171.2939 170.59 165.2149 179.4526 179.8547 188.8338 180.2839 180.6561 181.6302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 6 5 4 4 4 13 13 13 12 12 18 15 18 19 17 18 16 16 15 15 16 16 22 22 23 23 25 25 26 26 21 23 24 26 20 20 20 20 22 29 31 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 10 10 28 15 15 15 15 15 15 16 19 19 17 17 17 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 15 13 14 15 1 11 1 11 28 28 27 16 18 19 16 18 19 17 21 21 21 21 21 21 21 19 20 17 20 17 20 17 19 17 19 17 19 17 19 27 27 27 27 28 29 30 31 10 10 10 10 0.3028 -179.5304 179.9223 0.089 0.2535 179.71 -179.3659 0.0906 0.0694 179.9179 179.9043 -0.2472 -1.0267 -179.7585 179.1256 0.3938 1.5658 -178.572 -179.709 0.1532 -100.9871 -18.3849 176.4002 80.2332 162.8354 -2.3795 -1.1503 179.3881 178.987 -0.4746 53.2845 -126.8569 82.2685 -145.816 -162.8498 -125.9343 112.2225 95.1887 132.1042 -9.8223 34.2527 121.6843 58.1793 152.0827 -46.9402 46.1591 -152.8339 23.2523 110.899 -99.101 143.2153 -23.3067 -140.9905 -119.6574 -70.8847 154.9867 -156.2407 60.4879 109.2605 -33.8471 14.9256 18.1957 107.6457 -161.2568 -70.2943 -12.2404 -101.9935 167.1035 76.3763 -117.2381 -32.1977 157.0837 62.4781 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|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. saddle point 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. -0.00876 0.00005 0.00059 0.00195 0.00250 0.00305 0.00349 0.00580 0.00842 0.00883 0.01107 0.01255 0.01395 0.01691 0.01816 0.01819 0.02181 0.02230 0.02433 0.02523 0.02674 0.02795 0.02839 0.03257 0.03426 0.03882 0.04311 0.04581 0.04840 0.05031 0.05457 0.05786 0.06002 0.07059 0.07880 0.08154 0.08651 0.08799 0.09079 0.09597 0.10229 0.10530 0.10785 0.11366 0.11758 0.11884 0.12015 0.12244 0.12367 0.12493 0.12724 0.13238 0.14141 0.14195 0.14295 0.14839 0.17192 0.18429 0.19171 0.19362 0.20183 0.21018 0.21968 0.22937 0.23982 0.25585 0.26529 0.26592 0.26867 0.27011 0.27504 0.27537 0.27631 0.27773 0.29276 0.30746 0.31023 0.36339 0.36421 0.36596 0.36804 0.37330 0.41801 0.42858 0.47578 0.47594 0.47804 0.51096 0.52560 0.64160 R17 D47 D44 R19 D45 1 0.56756 0.30273 -0.30068 0.21988 0.20352 D46 R18 A25 D38 A26 Angle between quadratic step and forces= 72.32 degrees. 1 2 3 0.00447328 0.00002306 0.00000000 0.00001236 0.00000400 0.00000400 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.62288 2.62322 2.04748 2.61824 2.04644 2.62457 2.04244 2.62450 3.91808 2.61760 2.04274 2.04649 6.36222 3.53343 3.66758 3.65577 7.13596 7.02490 7.34894 2.34847 2.35009 2.34537 5.40676 5.48191 3.57326 3.86458 3.52666 3.52743 3.52281 3.53256 3.87940 3.56682 3.52580 3.52928 3.53095 3.52314 2.10486 2.08907 2.08923 2.09805 2.10104 2.08409 2.06223 2.10587 2.11508 2.14054 2.06649 2.07595 2.06174 2.11384 2.10760 2.09867 2.10041 2.08407 1.49726 1.78053 1.58039 1.59194 1.44252 1.44029 0.88786 1.10962 1.04334 0.56857 2.14001 2.07776 2.08219 2.07502 1.55784 1.37774 1.52674 1.49918 1.55540 1.62990 1.53921 1.48885 1.49104 1.49563 1.58330 1.65008 1.66309 1.58151 1.64816 0.76221 2.19227 1.98023 2.65068 1.50359 1.48375 1.48605 1.49360 1.56068 1.54160 1.63276 1.57908 1.65287 1.57688 1.66084 1.65280 1.97437 3.17233 2.99022 3.12908 3.09461 3.13635 2.98964 2.97736 2.88354 3.13204 3.13906 3.29577 3.14655 3.15304 3.17004 0.00529 -3.13340 3.14024 0.00155 0.00442 3.13653 -3.13053 0.00158 0.00121 3.14016 3.13992 -0.00431 -0.01792 -3.13738 3.12633 0.00687 0.02733 -3.11667 -3.13651 0.00267 -1.76256 -0.32088 3.07876 1.40033 2.84201 -0.04153 -0.02008 3.13091 3.12391 -0.00828 0.92999 -2.21407 1.43586 -2.54497 -2.84227 -2.19797 1.95865 1.66136 2.30565 -0.17143 0.59782 2.12379 1.01542 2.65434 -0.81926 0.80563 -2.66746 0.40583 1.93555 -1.72964 2.49958 -0.40678 -2.46075 -2.08842 -1.23717 2.70503 -2.72691 1.05571 1.90696 -0.59074 0.26050 0.31758 1.87877 -2.81446 -1.22687 -0.21364 -1.78012 2.91651 1.33302 -2.04619 -0.56196 2.74163 1.09045 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00000 -0.00001 -0.00000 -0.01018 0.00003 0.00003 -0.00002 0.00174 0.00176 0.00277 0.00001 0.00001 0.00000 0.00194 -0.00144 0.00002 -0.00006 -0.00005 0.00002 -0.00002 0.00000 -0.00008 -0.00005 0.00004 -0.00001 0.00005 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00238 0.00006 0.00014 0.00004 -0.00012 -0.00004 -0.00040 -0.00036 -0.00051 -0.00019 -0.00052 0.00001 -0.00002 -0.00001 -0.00086 -0.00084 0.00057 0.00036 0.00004 -0.00004 -0.00008 0.00024 -0.00017 -0.00054 0.00002 0.00014 -0.00016 -0.00001 0.00017 -0.00003 0.00013 0.00049 0.00122 0.00022 0.00027 -0.00010 -0.00044 -0.00007 -0.00004 -0.00000 0.00003 0.00011 0.00007 -0.00013 0.00006 0.00001 0.00017 0.00020 0.00032 -0.00003 0.00022 0.00012 -0.00017 -0.00012 -0.00001 0.00038 0.00031 -0.00039 -0.00008 0.00013 -0.00010 -0.00001 -0.00010 -0.00001 -0.00006 -0.00004 -0.00006 -0.00004 0.00017 0.00019 0.00008 0.00010 -0.00009 0.00008 -0.00011 0.00007 -0.00006 -0.00006 -0.00024 -0.00023 0.00308 0.00299 0.00311 0.00325 0.00316 0.00328 0.00014 0.00012 0.00013 0.00011 0.00059 0.00060 0.00287 0.00031 0.00042 0.00033 0.00026 0.00037 0.00028 -0.00039 0.00080 0.00099 0.00019 -0.00005 -0.00009 0.00070 0.00066 0.00017 0.00081 0.00034 0.00062 -0.00015 0.00013 0.00509 0.00533 0.00485 0.00509 0.00470 0.00494 0.00454 0.00478 -0.01912 -0.01912 -0.01911 -0.01906 0.01747 0.01758 0.01756 0.01744 -0.00323 -0.00295 -0.00278 -0.00284 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00005 -0.00000 -0.00000 -0.00000 -0.01018 0.00003 0.00003 -0.00002 0.00174 0.00176 0.00276 0.00001 0.00001 0.00000 0.00194 -0.00144 0.00002 -0.00006 -0.00005 0.00002 -0.00002 0.00000 -0.00008 -0.00005 0.00004 -0.00001 0.00005 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00238 0.00006 0.00014 0.00004 -0.00012 -0.00004 -0.00040 -0.00036 -0.00050 -0.00019 -0.00052 0.00001 -0.00002 -0.00001 -0.00086 -0.00083 0.00057 0.00035 0.00004 -0.00003 -0.00008 0.00024 -0.00016 -0.00054 0.00002 0.00014 -0.00016 -0.00001 0.00017 -0.00003 0.00013 0.00049 0.00119 0.00021 0.00027 -0.00009 -0.00044 -0.00007 -0.00004 0.00000 0.00003 0.00011 0.00007 -0.00013 0.00006 0.00003 0.00017 0.00019 0.00031 -0.00003 0.00022 0.00012 -0.00017 -0.00013 -0.00002 0.00038 0.00031 -0.00038 -0.00008 0.00013 -0.00010 -0.00001 -0.00010 -0.00001 -0.00006 -0.00004 -0.00006 -0.00004 0.00017 0.00019 0.00008 0.00010 -0.00009 0.00008 -0.00011 0.00007 -0.00006 -0.00005 -0.00024 -0.00023 0.00308 0.00299 0.00312 0.00325 0.00316 0.00328 0.00014 0.00012 0.00013 0.00011 0.00059 0.00060 0.00286 0.00031 0.00042 0.00033 0.00026 0.00037 0.00028 -0.00039 0.00079 0.00098 0.00019 -0.00004 -0.00009 0.00070 0.00066 0.00017 0.00080 0.00034 0.00061 -0.00015 0.00012 0.00509 0.00532 0.00485 0.00509 0.00470 0.00494 0.00454 0.00478 -0.01912 -0.01912 -0.01911 -0.01906 0.01747 0.01758 0.01756 0.01745 -0.00322 -0.00295 -0.00278 -0.00284 2.62287 2.62323 2.04748 2.61823 2.04644 2.62457 2.04243 2.62452 3.91812 2.61760 2.04274 2.04649 6.35204 3.53346 3.66760 3.65575 7.13771 7.02666 7.35170 2.34848 2.35010 2.34537 5.40870 5.48047 3.57328 3.86452 3.52661 3.52745 3.52279 3.53256 3.87932 3.56677 3.52584 3.52927 3.53101 3.52314 2.10486 2.08907 2.08924 2.09806 2.10104 2.08408 2.06224 2.10589 2.11505 2.14051 2.06654 2.07592 2.06176 2.11384 2.10759 2.09867 2.10041 2.08407 1.49964 1.78058 1.58053 1.59198 1.44240 1.44025 0.88746 1.10927 1.04283 0.56838 2.13950 2.07777 2.08217 2.07501 1.55698 1.37691 1.52730 1.49953 1.55544 1.62987 1.53913 1.48910 1.49088 1.49509 1.58333 1.65022 1.66293 1.58150 1.64832 0.76218 2.19240 1.98071 2.65187 1.50380 1.48402 1.48596 1.49317 1.56061 1.54156 1.63276 1.57912 1.65299 1.57694 1.66071 1.65286 1.97439 3.17250 2.99040 3.12940 3.09457 3.13657 2.98976 2.97719 2.88342 3.13202 3.13944 3.29608 3.14616 3.15296 3.17018 0.00518 -3.13341 3.14013 0.00154 0.00437 3.13649 -3.13058 0.00154 0.00139 3.14035 3.14000 -0.00422 -0.01801 -3.13729 3.12622 0.00694 0.02727 -3.11672 -3.13675 0.00245 -1.75948 -0.31789 3.08188 1.40358 2.84517 -0.03825 -0.01994 3.13103 3.12404 -0.00817 0.93058 -2.21347 1.43872 -2.54466 -2.84185 -2.19764 1.95891 1.66172 2.30593 -0.17182 0.59862 2.12478 1.01561 2.65430 -0.81935 0.80633 -2.66680 0.40600 1.93635 -1.72930 2.50019 -0.40693 -2.46063 -2.08333 -1.23185 2.70988 -2.72183 1.06042 1.91190 -0.58620 0.26528 0.29845 1.85965 -2.83357 -1.24593 -0.19616 -1.76255 2.93406 1.35046 -2.04941 -0.56490 2.73885 1.08761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.024361 0.004476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.348453e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 12 12 12 15 15 15 16 16 16 17 19 20 20 20 20 20 20 22 27 27 27 27 27 2 6 7 3 8 4 9 5 12 6 10 11 28 13 14 15 16 18 19 17 18 19 21 21 21 22 23 24 25 26 27 28 29 30 31 32 1.388 1.3881 1.0835 1.3855 1.0829 1.3889 1.0808 1.3888 2.0734 1.3852 1.081 1.083 3.3667 1.8698 1.9408 1.9345 3.7762 3.7174 3.8889 1.2428 1.2436 1.2411 2.8611 2.9009 1.8909 2.045 1.8662 1.8666 1.8642 1.8694 2.0529 1.8875 1.8658 1.8676 1.8685 1.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 4 4 4 13 13 12 12 12 18 15 17 17 18 16 15 16 21 21 21 21 22 22 22 23 23 24 24 25 17 17 19 20 22 22 22 22 28 28 28 29 29 30 30 31 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 12 12 12 12 12 15 15 15 15 16 16 16 16 17 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 22 27 27 27 27 27 27 27 27 27 27 27 27 28 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 28 13 14 15 14 15 16 18 19 19 17 18 19 19 21 21 21 22 23 25 26 23 24 26 24 25 25 26 26 19 20 20 27 28 29 30 31 29 31 32 30 32 31 32 32 27 120.5998 119.6951 119.704 120.2095 120.3809 119.4094 118.1568 120.6577 121.1853 122.6439 118.4013 118.9429 118.1292 121.1143 120.7563 120.2449 120.3447 119.4082 85.7864 102.0167 90.5496 91.2115 82.6502 82.5228 50.8706 63.5768 59.7788 32.5769 122.6138 119.047 119.3008 118.8898 89.2579 78.9387 87.4755 85.8966 89.1176 93.3866 88.1902 85.3051 85.4301 85.6933 90.7166 94.5427 95.288 90.6139 94.4324 43.6713 125.6079 113.4586 151.8725 86.1494 85.0128 85.1445 85.5772 89.4201 88.3271 93.5502 90.4747 94.7025 90.3485 95.159 94.6987 113.123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 21 22 23 22 28 29 14 21 22 23 22 28 12 20 20 20 27 27 27 12 20 20 20 27 27 15 24 25 26 32 30 31 15 24 25 26 32 30 4 22 21 21 28 22 22 4 22 21 21 28 22 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3267 179.2832 177.3078 179.6996 171.2939 170.59 165.2149 179.4526 179.8547 188.8338 180.2839 180.6561 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 6 5 4 4 4 13 13 13 12 12 18 15 18 19 17 18 16 16 15 15 16 16 22 22 23 23 25 25 26 26 21 23 24 26 20 20 20 20 22 29 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 10 10 28 15 15 15 15 15 15 16 19 19 17 17 17 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 15 13 14 15 1 11 1 11 28 28 27 16 18 19 16 18 19 17 21 21 21 21 21 21 21 19 20 17 20 17 20 17 19 17 19 17 19 17 19 27 27 27 27 28 29 30 31 10 10 10 0.3028 -179.5304 179.9223 0.089 0.2535 179.71 -179.3659 0.0906 0.0694 179.9179 179.9043 -0.2472 -1.0267 -179.7585 179.1256 0.3938 1.5658 -178.572 -179.709 0.1532 -100.9871 -18.3849 176.4002 80.2332 162.8354 -2.3795 -1.1503 179.3881 178.987 -0.4746 53.2845 -126.8569 82.2685 -145.816 -162.8498 -125.9343 112.2225 95.1887 132.1042 -9.8223 34.2527 121.6843 58.1793 152.0827 -46.9402 46.1591 -152.8339 23.2523 110.899 -99.101 143.2153 -23.3067 -140.9905 -119.6574 -70.8847 154.9867 -156.2407 60.4879 109.2605 -33.8471 14.9256 18.1957 107.6457 -161.2568 -70.2943 -12.2404 -101.9935 167.1035 76.3763 -117.2381 -32.1977 157.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 924 A 924 1580 1071 135 135 4793.0014348238 32 32 32 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) -0.0438408779 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.387966 0.000000 2.404435 1.385512 0.000000 2.739387 2.380058 1.388864 0.000000 2.404726 2.792392 2.436952 1.388827 0.000000 1.388149 2.411419 2.791736 2.379392 1.385172 0.000000 1.083477 2.142504 3.383400 3.822864 3.383565 2.142762 0.000000 2.149310 1.082931 2.136804 3.364273 3.875288 3.393298 2.472402 0.000000 3.387739 2.148243 1.080811 2.156771 3.415018 3.872528 4.280067 2.468438 0.000000 3.388699 3.873268 3.414631 2.156133 1.080972 2.149102 4.281071 4.956131 4.305675 0.000000 2.149115 3.393057 3.874685 3.363727 2.136507 1.082956 2.472152 4.288299 4.955480 2.469785 0.000000 4.812719 4.295120 2.994510 2.073357 3.002446 4.300073 5.896192 5.130638 3.069370 3.081785 5.138481 0.000000 5.518732 5.100743 3.929826 3.067453 3.727508 4.943525 6.551737 5.913729 4.012285 3.658508 5.670873 1.869810 0.000000 5.203184 4.230404 2.887162 2.853543 4.170233 5.180572 6.221247 4.725183 2.308326 4.618447 6.183083 1.940798 2.516825 0.000000 5.229455 5.217274 4.201155 2.865465 2.878278 4.236829 6.249567 6.226715 4.653902 2.258864 4.721629 1.934549 2.509429 3.842683 0.000000 7.424182 6.755109 5.428916 4.804937 5.694441 6.970297 8.480996 7.413119 5.117102 5.600044 7.760432 2.963414 4.074805 3.494823 3.776190 0.000000 7.525702 6.655251 5.311435 4.981731 6.087472 7.284917 8.565150 7.163067 4.765318 6.188710 8.181379 3.264003 4.274796 3.046320 4.567576 1.242759 0.000000 8.060608 7.497820 6.157865 5.354673 6.103540 7.454812 9.136279 8.233332 5.931330 5.828416 8.164508 3.340844 3.954404 4.071974 3.717416 1.243613 2.142848 0.000000 7.304682 6.736494 5.519293 4.874929 5.617991 6.820891 8.318740 7.410534 5.324989 5.498777 7.548127 3.360425 4.811827 4.175938 3.888891 1.241117 2.143482 2.139703 0.000000 6.043907 5.139396 4.428642 4.807999 5.762038 6.319948 6.780213 5.284794 3.988615 6.312254 7.211958 4.777205 6.514212 4.560242 6.052579 4.565227 4.249877 5.794523 4.044495 0.000000 5.327336 4.423853 3.321506 3.388683 4.502463 5.362841 6.261255 4.845295 2.885147 4.960108 6.311598 2.931776 4.645178 2.832900 4.382908 3.104584 2.861135 4.258849 2.900903 1.890890 0.000000 5.513465 5.057135 4.533490 4.518031 5.015977 5.498311 6.203555 5.464530 4.578731 5.387319 6.178248 4.768268 6.625846 5.318091 5.419045 4.890040 5.089047 5.972371 4.011687 2.045046 2.684077 0.000000 4.674144 3.708247 3.406524 4.200131 5.080524 5.279675 5.258359 3.637012 3.081593 5.877412 6.193803 4.932017 6.517419 4.573896 6.241503 5.734225 5.404340 6.886550 5.362404 1.866230 2.636209 2.653349 0.000000 7.093730 6.295442 5.894765 6.382349 7.167587 7.496975 7.632071 6.260492 5.533363 7.739106 8.288440 6.579762 8.347257 6.394891 7.697746 6.218319 5.936980 7.445001 5.522876 1.866636 3.746726 2.656735 2.655989 0.000000 7.015951 5.856679 5.086033 5.715375 6.899181 7.474775 7.740272 5.771683 4.292360 7.533653 8.467369 5.474147 6.933804 4.587573 7.091881 5.016935 4.249138 6.224949 4.875556 1.864189 2.732604 3.909155 2.740274 2.756980 0.000000 7.506660 6.708574 5.807841 5.837357 6.728819 7.518676 8.324463 7.002813 5.389322 7.025181 8.340750 5.202395 6.937272 5.247888 6.239277 3.883349 3.730497 5.071049 3.143892 1.869351 2.616614 2.665056 3.723459 2.655857 2.740129 0.000000 5.505875 5.511714 5.028864 4.482489 4.461054 5.014262 6.204294 6.209898 5.430462 4.459658 5.411022 4.720188 6.463993 5.942369 4.582561 5.094438 5.732052 5.873533 4.096975 3.975104 3.855580 2.052890 4.381521 4.642150 5.797429 4.122724 0.000000 5.086998 4.912069 4.042033 3.212544 3.459574 4.456793 6.014033 5.744740 4.371436 3.366742 5.043471 2.914487 4.647054 4.339237 2.872158 3.529405 4.244420 4.218745 2.797052 3.851973 2.845076 2.693789 4.345184 5.183021 5.377827 3.967900 1.887478 0.000000 3.849921 4.084927 3.999376 3.647025 3.378968 3.497416 4.422731 4.781243 4.649675 3.670405 3.867620 4.699714 6.284595 5.779260 4.669297 6.028085 6.493493 6.811978 5.291067 4.333164 4.145223 2.651323 3.904510 5.021657 6.058472 5.183280 1.865773 2.640530 0.000000 6.430424 6.519725 6.328097 6.027673 5.918508 6.138146 6.889726 7.034967 6.716742 6.012054 6.398245 6.513776 8.277248 7.556799 6.419765 6.734120 7.273884 7.582074 5.646023 4.644126 5.189138 2.655804 4.932535 4.550412 6.490305 4.817603 1.867614 3.744199 2.650816 0.000000 7.209902 7.033524 6.317296 5.738233 5.933930 6.703654 7.978336 7.688470 6.487094 5.803678 7.147708 5.330081 7.076467 6.479416 5.227708 4.596084 5.323629 5.341333 3.384577 4.163567 4.180786 2.667216 5.254663 4.705538 5.824814 3.445110 1.868500 2.616859 3.721313 2.649853 0.000000 6.116313 6.474232 6.064051 5.195016 4.723204 5.262806 6.757670 7.323609 6.664516 4.333688 5.327056 5.391082 6.856559 6.991168 4.539242 5.921170 6.813233 6.377885 4.969250 5.800160 5.392157 3.917231 6.123420 6.483528 7.584842 5.770811 1.864367 2.733908 2.743597 2.755002 2.745519 0.000000 C7H5F17Sb2Te C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778.1677543999997 AuxInfo=1/1/N:1,2,6,3,5,4,13,14,15,12;16,17,18,19;21;23;24;25;26;28;29;30;31;32;22;20;27/E:(2,3)(4,5)(7,8,9);(2,3,4);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFC3FFFSb6FF2FFFFSb6FFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s12;;s16;s16;s16;;s20;s20;s20;s20;s20;s20;s22;s27;s27;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1243404 0.0973074 0.0842537 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= 55278 NPrTT= 179732 LenC2= 43515 LenP2D= 92368. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 7.89D-06 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 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. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1026 1025 1025 1026 1026 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2714.83191894298 -2714.83191894 1 2.248626827744e+03 -1.585294755017e+04 6.096531209534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262959652 LenY= 40261811540 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. 9782 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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. Defaulting to unpruned grid for atomic number 52. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-13 1.01D-09 XBig12= 2.07D+02 5.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-13 1.01D-09 XBig12= 2.60D+01 7.55D-01. 96 vectors produced by pass 2 Test12= 1.08D-13 1.01D-09 XBig12= 3.38D-01 6.85D-02. 96 vectors produced by pass 3 Test12= 1.08D-13 1.01D-09 XBig12= 6.76D-03 1.24D-02. 96 vectors produced by pass 4 Test12= 1.08D-13 1.01D-09 XBig12= 5.82D-05 1.44D-03. 96 vectors produced by pass 5 Test12= 1.08D-13 1.01D-09 XBig12= 2.09D-07 3.71D-05. 86 vectors produced by pass 6 Test12= 1.08D-13 1.01D-09 XBig12= 6.03D-10 1.95D-06. 11 vectors produced by pass 7 Test12= 1.08D-13 1.01D-09 XBig12= 1.53D-12 9.63D-08. 3 vectors produced by pass 8 Test12= 1.08D-13 1.01D-09 XBig12= 8.16D-15 9.59D-09. 3 vectors produced by pass 9 Test12= 1.08D-13 1.01D-09 XBig12= 1.79D-15 7.02D-09. 3 vectors produced by pass 10 Test12= 1.08D-13 1.01D-09 XBig12= 2.38D-15 7.96D-09. 3 vectors produced by pass 11 Test12= 1.08D-13 1.01D-09 XBig12= 1.22D-15 5.40D-09. 2 vectors produced by pass 12 Test12= 1.08D-13 1.01D-09 XBig12= 8.91D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 687 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.243 6.814 282.090 12.342 -45.755 300.953 229.500 6.864 310.061 17.769 -32.285 321.251 (Enter /home/kwy/g16/l716.exe) PT119052.300S 2021-11-24T14:52:46.000 -24.96585 -24.96549 -24.96547 -24.82739 -24.78909 -24.78708 -24.78473 -24.77808 -24.77768 -24.77752 -24.77724 -24.77671 -24.77628 -24.77617 -24.77538 -24.75689 -24.75480 -10.65646 -10.29029 -10.26206 -10.26167 -10.25303 -10.25002 -10.24991 -6.45853 -5.89412 -5.89281 -4.58253 -4.58230 -4.57379 -4.11678 -4.11560 -4.11311 -4.11225 -4.11170 -4.11091 -1.76609 -1.76063 -1.75506 -1.75341 -1.75263 -1.53444 -1.47725 -1.47703 -1.47573 -1.47385 -1.45378 -1.45316 -1.45249 -1.45196 -1.45007 -1.44865 -1.44492 -1.44400 -1.28040 -1.24935 -1.24151 -1.24066 -1.22528 -1.22273 -1.21980 -1.21837 -1.19821 -1.19578 -1.19022 -1.18809 -1.17941 -1.17767 -0.91881 -0.85305 -0.81313 -0.80202 -0.77951 -0.77928 -0.74782 -0.72177 -0.69762 -0.65751 -0.65527 -0.63581 -0.62599 -0.62581 -0.60941 -0.60902 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H H H Te F F F C F F F Sb F F F F F F Sb F F F F F -0.113857 -0.111098 -0.243687 0.140409 -0.249350 -0.099391 0.155461 0.155856 0.171706 0.173760 0.156806 1.230243 -0.345540 -0.432371 -0.426708 0.609050 0.056425 0.054244 0.055157 1.893383 -0.470278 -0.455742 -0.411120 -0.414808 -0.425537 -0.416534 1.886964 -0.455387 -0.408589 -0.416296 -0.415985 -0.427185 -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 27 28 29 30 31 32 C C C C C C Te F F F C F F F Sb F F F F F F Sb F F F F F 0.041603 0.044758 -0.071981 0.140409 -0.075590 0.057415 1.230243 -0.345540 -0.432371 -0.426708 0.609050 0.056425 0.054244 0.055157 1.893383 -0.470278 -0.455742 -0.411120 -0.414808 -0.425537 -0.416534 1.886964 -0.455387 -0.408589 -0.416296 -0.415985 -0.427185 -0.00000 -3.70332617e+00 1.77673382e+00 -1.86505699e+00 2.08242687e+02 6.81378251e+00 2.82089984e+02 1.23420304e+01 -4.57552502e+01 3.00953010e+02 -98.6807 -0.9390 0.0011 0.0011 0.0012 6.1181 7.5261 13.2055 19.2860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -98.6609 10.6660 18.5001 26.3584 32.1172 35.4772 41.7416 43.4155 46.4790 53.6237 61.4885 69.9619 70.5932 75.1011 103.1292 110.0253 112.4146 123.1164 145.1390 153.4569 157.2537 162.7478 170.2048 179.1803 183.7675 194.3517 211.4305 216.5904 219.4018 220.9783 245.5375 254.3134 255.2132 257.2420 259.2663 270.5667 275.2986 278.4866 280.7107 283.8938 287.4649 306.9639 316.9788 403.6548 449.9165 475.2583 478.0919 544.5564 571.1751 576.3724 580.2397 583.2501 589.4319 618.2751 638.6906 645.5334 651.7062 668.2580 674.6042 676.0681 679.6521 684.2020 691.3829 693.5101 695.4752 757.7286 857.3046 961.2629 999.3396 1001.5972 1014.8711 1025.7959 1051.5291 1080.6894 1117.2525 1183.4265 1206.8856 1342.1031 1368.8220 1481.4291 1509.7112 1599.1684 1610.3852 1632.7191 1641.5794 3204.8663 3216.3590 3224.3794 3243.8527 3245.9952 16.1824 11.3730 14.0196 14.3008 20.4156 7.9960 4.9878 10.1464 14.6705 22.9321 19.4521 18.8607 20.3335 19.6806 11.9737 21.2047 21.3181 27.4579 18.9450 13.9272 17.2875 12.6684 15.4121 15.6802 8.8844 19.0171 22.8845 20.7414 19.8358 18.7714 9.2683 21.2864 22.4212 22.9465 21.6223 6.3734 20.2887 24.9752 18.6028 19.3849 12.2555 21.1015 17.5322 2.8816 4.7026 8.3810 18.7599 22.7602 17.3170 18.0949 17.9564 19.1640 18.7443 6.4212 19.7889 20.0912 18.4773 20.7967 20.8742 21.9802 11.7276 9.6547 18.4952 11.3623 2.7244 1.4207 1.2484 1.3153 1.4054 11.2432 7.7226 1.3253 4.2738 2.0871 1.5344 1.0795 1.1296 1.4595 4.9467 2.2392 2.0250 13.2991 13.2969 5.7115 6.0124 1.0871 1.0906 1.0959 1.0940 1.0936 0.0928 0.0008 0.0028 0.0059 0.0124 0.0059 0.0051 0.0113 0.0187 0.0389 0.0433 0.0544 0.0597 0.0654 0.0750 0.1512 0.1587 0.2452 0.2351 0.1932 0.2519 0.1977 0.2631 0.2966 0.1768 0.4232 0.6027 0.5733 0.5626 0.5401 0.3292 0.8111 0.8604 0.8946 0.8563 0.2749 0.9060 1.1412 0.8637 0.9205 0.5967 1.1715 1.0379 0.2766 0.5609 1.1153 2.5264 3.9766 3.3286 3.5417 3.5619 3.8410 3.8370 1.4462 4.7561 4.9328 4.6237 5.4718 5.5970 5.9192 3.1918 2.6629 5.2089 3.2198 0.7764 0.4806 0.5406 0.7161 0.8270 6.6455 4.6864 0.8217 2.7842 1.4362 1.1285 0.8908 0.9694 1.5489 5.4608 2.8954 2.7193 20.0384 20.3171 8.9706 9.5460 6.5786 6.6473 6.7133 6.7822 6.7890 350.3591 0.2417 0.1940 1.8754 4.6096 1.7404 0.3724 0.1086 3.7036 14.5615 7.2614 16.1828 0.4565 0.9405 1.3042 0.6535 0.0497 0.0833 0.1423 1.1327 0.3112 0.2284 2.2936 0.4771 3.0342 0.8896 202.0582 108.9148 49.5707 69.2068 91.1828 98.6235 2.6305 10.1908 83.3114 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