Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 16-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 55 56 266 (5D, 7F) def2SVP 81 81 C1[X(C7H16BO4S)] C1[X(C7H16BO4S)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 190.9485 0 2 AuxInfo=1/0/N:8,12,1,2,3,6,7,4,5;18,23,27,22;16/E:(1,2)(4,5)(6,7)(8,9);(1,2);/CRV:3.3,4.3,5.3,6.1,7.1;4.3;/rA:29nC3C3C3OOO1O1CHHHCHHHH0HCHHHS3CHHHBHH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s22;s27;s27;/rC:-.7193,.0445,.5124;-2.0766,-.6174,.5462;-.8093,1.4462,-.0434;-2.3778,-1.1627,-.6298;.307,2.1417,.2267;-2.7965,-.6464,1.508;-1.7341,1.9003,-.6565;-3.6691,-1.7366,-.7454;-3.7347,-2.1401,-1.7616;-3.8094,-2.5384,-.0062;-4.4455,-.974,-.5893;.3739,3.4477,-.325;-.4831,4.0545,-.0012;1.3082,3.8885,.0419;.3786,3.4023,-1.424;.2216,-.7154,-.3939;-.3022,.074,1.527;1.5813,-1.1462,1.8282;1.6197,-.074,1.5929;.5439,-1.4641,1.9911;2.188,-1.3913,2.7115;2.1985,-2.108,.3845;3.8546,-1.3681,.3166;4.3965,-1.8636,-.4978;3.762,-.295,.1028;4.373,-1.5334,1.2708;1.35,-1.5539,-1.158;1.6189,-.4478,-1.5621;.5631,-2.3486,-1.6019; /usr/local/CompChem/Gaussian/g16/g16 Output=SMe2_BH2_2COOMe_TS_2.log chk=SMe2_BH2_2COOMe_TS_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=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 coments 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 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 1 1 1 32 12 1 1 1 11 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 3 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 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 1 2 2 3 3 4 5 8 8 8 12 12 12 16 18 18 18 18 22 22 23 23 23 27 27 2 3 16 17 4 6 5 7 8 12 9 10 11 13 14 15 27 19 20 21 22 23 27 24 25 26 28 29 1.5105 1.5105 1.5114 1.0974 1.3308 1.2017 1.3426 1.1989 1.4178 1.4193 1.0953 1.0996 1.0994 1.0989 1.0962 1.0999 1.6 1.0984 1.0972 1.0993 1.8413 1.8152 1.8456 1.0965 1.0981 1.0984 1.2079 1.2032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 16 1 1 4 1 1 5 2 3 4 4 4 9 9 10 5 5 5 13 13 14 19 19 19 20 20 21 18 18 23 22 22 22 24 24 25 16 16 16 22 22 28 1 1 1 1 1 1 2 2 2 3 3 3 4 5 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 3 16 17 16 17 17 4 6 6 5 7 7 8 12 9 10 11 10 11 11 13 14 15 14 15 15 20 21 22 21 22 22 23 27 27 24 25 26 25 26 26 22 28 29 28 29 29 111.1828 110.6377 109.4308 106.4432 109.7497 109.3449 111.2954 124.5255 124.1787 110.9225 125.8452 123.2294 116.363 115.9543 106.2204 110.8864 110.5411 110.3284 110.1847 108.6732 110.9034 106.264 110.5183 110.1244 108.6967 110.327 110.3472 111.7462 109.284 109.753 106.3794 109.1779 97.0214 110.1404 105.4157 107.1218 109.1866 109.6724 109.8009 110.1227 110.8562 94.7285 80.6135 93.5053 116.8837 114.2457 128.829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 1 1 16 16 27 27 9 9 -1 -2 186.2307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.0582 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 3 3 16 16 17 17 2 2 16 16 17 17 2 2 2 3 3 3 17 17 17 1 6 1 7 2 2 2 3 3 3 19 19 20 20 21 21 18 18 18 27 27 27 18 18 18 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 27 27 27 27 27 27 27 27 27 4 4 5 5 8 8 8 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 4 6 4 6 4 6 5 7 5 7 5 7 22 28 29 22 28 29 22 28 29 8 8 12 12 9 10 11 13 14 15 23 27 23 27 23 27 24 25 26 24 25 26 16 28 29 16 28 29 84.0794 -95.7066 -33.9775 146.2365 -154.5219 25.6922 164.8173 -15.7902 -74.6194 104.7731 43.6051 -137.0024 -106.2704 136.647 8.1882 130.0678 12.9852 -115.4736 12.7287 -104.3538 127.1874 -175.9078 3.879 175.9586 -3.4527 -179.3964 -59.5115 61.0817 56.8536 176.5285 -63.7653 59.3055 -49.9902 178.4358 69.1401 -63.1926 -172.4883 178.2028 -62.9479 58.7022 -68.604 50.2452 171.8954 -12.6441 69.2186 -108.6446 -116.3058 -34.4431 147.6937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 279 A 266 A 449 279 942.2084900443 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. saddle point Step number 84 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02546 0.00096 0.00236 0.00239 0.00261 0.00299 0.00328 0.00509 0.00930 0.02016 0.02105 0.02199 0.02997 0.03045 0.03455 0.03730 0.03973 0.04544 0.04863 0.04933 0.05481 0.05513 0.05670 0.05795 0.06004 0.06398 0.07376 0.08206 0.08248 0.08424 0.08499 0.09209 0.10485 0.10822 0.11335 0.11620 0.12237 0.13318 0.13353 0.13386 0.14306 0.14873 0.16248 0.18909 0.18991 0.19043 0.19056 0.19075 0.20134 0.21909 0.22213 0.23497 0.23936 0.23982 0.24622 0.25377 0.25672 0.26235 0.33332 0.34481 0.34553 0.34604 0.34802 0.34864 0.34931 0.35091 0.35187 0.35305 0.35447 0.35494 0.35671 0.35912 0.36712 0.38856 0.39980 0.40315 0.49199 0.50298 0.94701 0.95964 1.08397 3.516118976e-10 -3.80281715e-08 Linear search 1 2 0.00049822 0.00000012 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.80018 2.78844 2.61180 2.06761 2.52348 2.28215 2.57189 2.27218 2.67181 2.67491 2.07071 2.07899 2.07851 2.07816 2.07262 2.07873 2.75279 2.07571 2.07695 2.07401 3.40707 3.41956 3.63170 2.07343 2.07553 2.07554 2.29383 2.28760 2.10776 1.79700 1.94799 1.80417 1.98157 1.77296 1.96338 2.16473 2.15277 1.91444 2.24221 2.12619 2.02964 2.01876 1.85433 1.93702 1.93710 1.92313 1.92103 1.89144 1.93726 1.85701 1.93941 1.91812 1.88891 1.92338 1.90544 1.94146 1.91097 1.93442 1.85823 1.91138 1.75940 1.80375 1.83547 1.86457 1.91499 1.91158 1.91560 1.91580 1.93979 1.72572 1.90003 1.86196 1.92512 1.88434 2.12400 3.09084 3.16259 0.81178 -2.40067 -1.18497 1.88577 -3.07390 -0.00316 2.97272 -0.19695 -1.31743 1.79608 0.58823 -2.58144 -2.32595 1.93639 -0.37215 1.75712 -0.26373 -2.57227 -0.31139 -2.33224 1.64241 3.12273 0.05143 3.11812 0.00240 3.12333 -1.06923 1.03521 1.06247 -3.13438 -1.04048 0.91605 -0.97942 2.97380 1.07833 -1.21701 -3.11249 -3.08488 -1.00933 1.12437 -1.21439 0.86116 2.99486 -1.22341 0.76621 3.12491 -3.06132 -1.07170 1.28700 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00008 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00007 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00003 -0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00008 -0.00000 0.00005 -0.00001 -0.00002 0.00004 0.00033 0.00010 0.00041 0.00046 0.00043 0.00049 0.00034 0.00039 -0.00061 -0.00068 -0.00062 -0.00068 -0.00054 -0.00061 -0.00002 0.00009 -0.00009 -0.00003 0.00008 -0.00010 -0.00000 0.00010 -0.00008 0.00013 0.00008 0.00001 0.00007 -0.00055 -0.00057 -0.00057 -0.00028 -0.00027 -0.00027 -0.00013 -0.00013 -0.00010 -0.00010 -0.00015 -0.00015 -0.00024 -0.00023 -0.00023 -0.00025 -0.00024 -0.00025 -0.00032 -0.00037 -0.00034 -0.00034 -0.00039 -0.00036 0.00002 -0.00001 -0.00008 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00007 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00003 -0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00008 -0.00000 0.00005 -0.00001 -0.00002 0.00004 0.00033 0.00010 0.00041 0.00046 0.00043 0.00049 0.00034 0.00039 -0.00061 -0.00068 -0.00062 -0.00068 -0.00054 -0.00061 -0.00002 0.00009 -0.00009 -0.00003 0.00008 -0.00010 -0.00000 0.00010 -0.00008 0.00013 0.00008 0.00001 0.00007 -0.00055 -0.00057 -0.00057 -0.00028 -0.00027 -0.00027 -0.00013 -0.00013 -0.00010 -0.00010 -0.00015 -0.00015 -0.00024 -0.00023 -0.00023 -0.00025 -0.00024 -0.00025 -0.00032 -0.00037 -0.00034 -0.00034 -0.00039 -0.00036 2.80020 2.78843 2.61172 2.06761 2.52348 2.28215 2.57190 2.27219 2.67181 2.67491 2.07071 2.07900 2.07851 2.07816 2.07262 2.07874 2.75286 2.07571 2.07696 2.07401 3.40707 3.41956 3.63172 2.07343 2.07553 2.07554 2.29383 2.28760 2.10771 1.79703 1.94799 1.80416 1.98158 1.77303 1.96337 2.16474 2.15277 1.91445 2.24220 2.12619 2.02964 2.01874 1.85433 1.93701 1.93711 1.92312 1.92104 1.89144 1.93726 1.85701 1.93942 1.91812 1.88890 1.92338 1.90548 1.94147 1.91098 1.93440 1.85819 1.91139 1.75942 1.80373 1.83547 1.86457 1.91500 1.91158 1.91561 1.91579 1.93979 1.72564 1.90002 1.86202 1.92511 1.88432 2.12404 3.09117 3.16269 0.81218 -2.40021 -1.18453 1.88626 -3.07356 -0.00277 2.97211 -0.19763 -1.31805 1.79539 0.58769 -2.58205 -2.32597 1.93648 -0.37224 1.75709 -0.26365 -2.57237 -0.31140 -2.33214 1.64233 3.12286 0.05151 3.11813 0.00248 3.12279 -1.06980 1.03464 1.06219 -3.13466 -1.04075 0.91592 -0.97955 2.97369 1.07822 -1.21716 -3.11264 -3.08512 -1.00956 1.12414 -1.21464 0.86092 2.99462 -1.22373 0.76584 3.12457 -3.06166 -1.07209 1.28664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.001761 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.883896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 5 8 8 8 12 12 12 16 18 18 18 18 22 22 23 23 23 27 27 2 3 16 17 4 6 5 7 8 12 9 10 11 13 14 15 27 19 20 21 22 23 27 24 25 26 28 29 1.4818 1.4756 1.3821 1.0941 1.3354 1.2077 1.361 1.2024 1.4139 1.4155 1.0958 1.1002 1.0999 1.0997 1.0968 1.1 1.4567 1.0984 1.0991 1.0975 1.8029 1.8096 1.9218 1.0972 1.0983 1.0983 1.2138 1.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 16 1 1 4 1 1 5 2 3 4 4 4 9 9 10 5 5 5 13 13 14 19 19 19 20 20 21 18 18 23 22 22 22 24 24 25 16 16 16 22 22 28 1 1 1 1 1 1 2 2 2 3 3 3 4 5 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 3 16 17 16 17 17 4 6 6 5 7 7 8 12 9 10 11 10 11 11 13 14 15 14 15 15 20 21 22 21 22 22 23 27 27 24 25 26 25 26 26 22 28 29 28 29 29 120.766 102.9606 111.6118 103.3712 113.5358 101.5833 112.4935 124.0298 123.3448 109.6892 128.4693 121.8219 116.2897 115.6662 106.2453 110.9832 110.9879 110.1873 110.0668 108.3714 110.9969 106.3989 111.1201 109.9 108.2264 110.2017 109.1737 111.2377 109.4908 110.8343 106.4688 109.5138 100.8061 103.3472 105.165 106.8321 109.7209 109.5255 109.7558 109.7671 111.1418 98.8768 108.8635 106.6826 110.3012 107.9647 121.6964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 1 16 27 9 -1 177.092 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 3 16 16 17 17 2 2 16 16 17 17 2 2 2 3 3 3 17 17 17 1 6 1 7 2 2 2 3 3 3 19 19 20 20 21 21 18 18 18 27 27 27 18 18 18 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 27 27 27 27 27 27 27 27 27 4 4 5 5 8 8 8 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 4 6 4 6 4 6 5 7 5 7 5 7 22 28 29 22 28 29 22 28 29 8 8 12 12 9 10 11 13 14 15 23 27 23 27 23 27 24 25 26 24 25 26 16 28 29 16 28 46.5113 -137.5484 -67.8935 108.0467 -176.1213 -0.1811 170.3245 -11.2844 -75.4833 102.9077 33.7033 -147.9057 -133.2671 110.9471 -21.3224 100.6753 -15.1105 -147.38 -17.8415 -133.6273 94.1032 178.9192 2.9467 178.6552 0.1378 178.9539 -61.2625 59.3131 60.8751 -179.5869 -59.6153 52.4857 -56.1168 170.386 61.7835 -69.7298 -178.3323 -176.7506 -57.8305 64.4217 -69.5792 49.341 171.5931 -70.096 43.9006 179.0443 -175.4005 -61.4039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0179620385 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 0 190.9485 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1.098327 1.795917 1.811857 0.000000 2.837759 3.450642 3.503209 3.628352 3.810507 4.227620 4.241321 4.719531 5.103171 4.673330 5.582970 4.893894 5.730166 5.336344 4.805965 1.456715 3.254641 2.922968 3.039421 3.047629 3.906742 1.921814 2.964345 3.178231 3.034556 3.935769 0.000000 3.433841 4.131496 3.623608 4.010440 3.853423 5.090609 4.132874 5.132857 5.288252 5.248341 6.047597 4.640203 5.534306 5.096466 4.293839 2.176883 4.026136 3.018024 2.690746 3.207048 4.062632 2.604905 3.221004 3.604122 2.860107 4.194576 1.213845 0.000000 3.367287 3.495830 4.313109 3.595345 4.829728 4.044364 4.972734 4.383074 4.790026 4.073480 5.306612 5.985324 6.744351 6.484280 5.909038 2.144733 3.769434 3.974243 4.150625 4.150812 4.857835 2.567856 3.303799 3.096982 3.508977 4.325122 1.210545 2.117299 0.000000 C7H16BO4S(2) 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 0 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-.9326,.1335,.6727;-2.0427,-.8459,.6084;-1.0496,1.4511,.0188;-2.5369,-.9777,-.6251;-.0082,2.2431,.3934;-2.4122,-1.5111,1.5462;-1.8863,1.8291,-.7576;-3.5863,-1.9119,-.7828;-3.8752,-1.8731,-1.8391;-3.2539,-2.9264,-.5172;-4.445,-1.6509,-.1469;.0202,3.5338,-.187;-.8785,4.1072,.0829;.9136,4.0318,.2089;.0735,3.4739,-1.2841;.0727,-.4899,-.042;-.4938,.1802,1.674;2.9495,.7992,.2027;3.1227,1.0475,-.8532;2.0582,1.3351,.558;3.8244,1.0459,.8178;2.583,-.9595,.3548;3.991,-1.677,-.5266;3.8347,-2.7629,-.5447;4.022,-1.2892,-1.5538;4.9191,-1.4443,.0128;1.0794,-1.2023,-.8173;1.2604,-.6119,-1.8623;.7724,-2.373,-.7931; 0.7344372 0.4069154 0.2939936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 29 MxSgA2= 29. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 29 MxSgA2= 29. 1 0.7612 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8741 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 2.60D-14 1.11D-09 XBig12= 2.89D-01 7.51D-02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.60D-14 1.11D-09 XBig12= 3.91D-02 2.20D-02. 84 vectors produced by pass 2 Test12= 2.60D-14 1.11D-09 XBig12= 1.24D-03 6.59D-03. 84 vectors produced by pass 3 Test12= 2.60D-14 1.11D-09 XBig12= 2.46D-05 7.37D-04. 84 vectors produced by pass 4 Test12= 2.60D-14 1.11D-09 XBig12= 6.38D-07 1.27D-04. 84 vectors produced by pass 5 Test12= 2.60D-14 1.11D-09 XBig12= 8.00D-09 9.90D-06. 84 vectors produced by pass 6 Test12= 2.60D-14 1.11D-09 XBig12= 7.37D-11 7.09D-07. 43 vectors produced by pass 7 Test12= 2.60D-14 1.11D-09 XBig12= 6.21D-13 5.92D-08. 7 vectors produced by pass 8 Test12= 2.60D-14 1.11D-09 XBig12= 5.45D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.78D-16 Solved reduced A of dimension 638 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 155.944 -2.851 121.741 -6.661 4.408 140.899 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 C C C O O O O C H H H C H H H H H C H H H S C H H H B H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 33 13 1 1 1 11 1 1 0.21741 -0.01481 -0.01758 -0.00484 -0.00194 0.01569 0.01559 0.00032 0.00004 0.00010 -0.00000 -0.00053 0.00016 0.00002 0.00032 -0.01269 -0.00458 0.06158 -0.00079 -0.00118 -0.00053 -0.01988 0.03450 -0.00025 -0.00048 0.00163 0.06828 -0.01124 -0.00997 244.40547 -16.64483 -19.76738 2.93308 1.17448 -9.51051 -9.44795 0.36116 0.16667 0.43673 -0.00875 -0.59810 0.69687 0.06806 1.42308 -56.70824 -20.47425 69.22852 -3.51699 -5.28741 -2.35952 -6.82665 38.78784 -1.13357 -2.14512 7.28712 97.93805 -50.24818 -44.56312 87.20995 -5.93929 -7.05349 1.04660 0.41908 -3.39359 -3.37127 0.12887 0.05947 0.15584 -0.00312 -0.21342 0.24866 0.02428 0.50779 -20.23491 -7.30572 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-0.005593802 0.004008673 -0.005345452 0.001174769 0.001069965 0.000131640 -0.000165957 -0.000142017 -0.000120101 -0.000226110 -0.000167164 0.000070557 -0.000308974 -0.000104306 0.000002927 0.000021670 -0.001459395 0.001590509 -0.000234742 0.000252312 -0.000226519 0.000015130 -0.000052235 -0.000496299 -0.000020040 0.000633353 0.000052692 -0.029039753 0.019915773 0.028036906 -0.006026147 0.003529242 -0.008282605 0.005352046 -0.006705065 0.000861367 0.001970684 -0.002110128 0.001484950 0.005516393 -0.001658112 0.001970986 0.001917470 -0.001370427 -0.002334212 0.011948828 -0.002188641 0.013339837 -0.000491313 -0.001304816 -0.001498053 0.000506847 0.000114041 -0.000122718 0.000010175 0.000078772 -0.000088383 -0.000506099 -0.000535288 -0.000324700 -0.023106238 0.015801008 0.004243867 0.008428993 -0.003905481 -0.005715436 0.005770773 -0.002661819 -0.003998748 0.029039753 0.007525421 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7601 0.7585 0.7579 0.7580 0.7583 0.7574 0.7578 0.7574 0.7583 0.7588 0.7575 0.7585 0.7575 0.7584 0.7577 0.7578 0.7579 0.7576 0.7573 0.7578 0.7574 0.7577 0.7576 0.7577 0.7576 0.7575 0.7574 0.7578 0.7575 0.7579 0.7579 0.7580 0.7572 0.7577 0.7576 0.7571 0.7579 0.7577 0.7578 0.7578 0.7579 0.7578 0.7578 0.7578 0.7575 0.7579 0.7576 0.7579 0.7576 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 open 1 1 1 -999.491644445981 -999.491644908975 -0.000000462994 -999.491644938916 -0.000000029941 -999.491644939684 -0.000000000769 -999.491644939986 -0.000000000302 -999.491644940002 -0.000000000016 -999.491644940015 -0.000000000013 -999.491644940 7 0.7578 9.928416431595e+02 -4.226014641812e+03 1.295487680824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572701170 LenY= 1572622888 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7578 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C O O O O C H H H C H H H H H C H H H S C H H H B H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 33 13 1 1 1 11 1 1 0.22491 -0.02460 -0.02657 -0.00427 -0.00321 0.02145 0.02547 -0.00030 0.00002 0.00028 0.00018 -0.00050 0.00031 0.00001 0.00038 -0.00880 -0.00701 0.00403 -0.00017 -0.00011 -0.00013 0.01765 0.04621 -0.00018 -0.00034 0.00243 0.17008 -0.00289 -0.00508 252.84606 -27.65704 -29.87258 2.59028 1.94806 -13.00591 -15.44217 -0.33768 0.06894 1.26360 0.82449 -0.56607 1.37395 0.02295 1.68230 -39.33982 -31.31865 4.53425 -0.75919 -0.48755 -0.59397 6.06339 51.94409 -0.79507 -1.53526 10.85592 243.95615 -12.93129 -22.69392 90.22176 -9.86872 -10.65928 0.92428 0.69511 -4.64083 -5.51015 -0.12049 0.02460 0.45088 0.29420 -0.20199 0.49026 0.00819 0.60029 -14.03743 -11.17527 1.61793 -0.27090 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -999.4916449 0.757819 0. 0.750044 7.553E-9 8.071E-6 8.1352617,-0.8608161,-7.2744457,-1.5341209,5.9244767,4.6142585 C01[X(C7H16B1O4S1)] 2.9605442 0.0877815 0.4083228 -0.000005146 -0.000002409 0.000007324 -0.000007952 0.000011307 0.000002638 -0.000005475 -0.000002312 0.000001204 0.000006497 -0.000007971 -0.000002150 0.000000191 0.000001536 0.000002397 0.000003769 -0.000005125 -0.000002725 0.000006620 -0.000002398 -0.000006499 -0.000003159 0.000004894 0.000000252 -0.000001478 0.000002736 -0.000000534 0.000001525 -0.000000129 -0.000003613 0.000000666 -0.000002059 0.000001587 -0.000002421 0.000000831 0.000002718 -0.000000408 -0.000000339 -0.000001502 -0.000000958 0.000000523 0.000001444 0.000001778 0.000000204 0.000000645 0.000027322 0.000006673 -0.000019139 0.000013431 0.000000261 0.000008324 -0.000008910 0.000006029 -0.000015543 0.000005282 -0.000000449 0.000000672 -0.000005040 0.000003686 -0.000014576 -0.000008432 0.000002486 0.000007188 0.000008272 -0.000004223 0.000027232 -0.000006681 -0.000002369 -0.000009866 -0.000004395 0.000002844 -0.000012245 0.000007211 0.000008314 0.000006718 -0.000003894 -0.000011964 0.000005834 -0.000025433 -0.000010172 0.000021043 0.000002316 -0.000000004 0.000000690 0.000004903 -0.000000399 -0.000009517 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-1.2194,-.0441,.7547;-2.375,-.8908,.376;-1.0934,1.334,.2424;-2.628,-.8535,-.9346;-.0815,1.9733,.8903;-2.9762,-1.5984,1.1483;-1.7268,1.8691,-.6283;-3.7022,-1.6531,-1.3881;-3.7747,-1.4851,-2.4685;-3.516,-2.7174,-1.181;-4.6431,-1.3639,-.8973;.17,3.3025,.4737;-.7119,3.9395,.6349;1.0079,3.6643,1.0819;.4313,3.3405,-.5941;-.1508,-.7001,.1734;-.9825,-.1381,1.8187;2.7221,.2502,1.0907;3.1189,.5768,.1199;1.8276,.8413,1.3324;3.4776,.3445,1.8812;2.184,-1.4667,.9738;3.6707,-2.2426,.294;3.4287,-3.2995,.1255;3.9348,-1.7656,-.6594;4.4918,-2.1606,1.0189;.9235,-1.4387,-.4766;1.355,-.7752,-1.3969;.5188,-2.5677,-.6413; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 81 C1[X(C7H16BO4S)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-1.2194,-.0441,.7547;-2.375,-.8908,.376;-1.0934,1.334,.2424;-2.628,-.8535,-.9346;-.0815,1.9733,.8903;-2.9762,-1.5984,1.1483;-1.7268,1.8691,-.6283;-3.7022,-1.6531,-1.3881;-3.7747,-1.4851,-2.4685;-3.516,-2.7174,-1.181;-4.6431,-1.3639,-.8973;.17,3.3025,.4737;-.7119,3.9395,.6349;1.0079,3.6643,1.0819;.4313,3.3405,-.5941;-.1508,-.7001,.1734;-.9825,-.1381,1.8187;2.7221,.2502,1.0907;3.1189,.5767,.1199;1.8276,.8413,1.3324;3.4776,.3445,1.8812;2.184,-1.4667,.9738;3.6707,-2.2426,.294;3.4287,-3.2995,.1255;3.9348,-1.7656,-.6594;4.4918,-2.1606,1.0189;.9235,-1.4387,-.4766;1.355,-.7752,-1.3969;.5188,-2.5677,-.6413; coments 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 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 1 1 1 32 12 1 1 1 11 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 3 1 1 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_2COOMe_TS_2.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 1 1 1 1 2 2 3 3 4 5 8 8 8 12 12 12 16 18 18 18 18 22 22 23 23 23 27 27 2 3 16 17 4 6 5 7 8 12 9 10 11 13 14 15 27 19 20 21 22 23 27 24 25 26 28 29 1.4818 1.4756 1.3821 1.0941 1.3354 1.2077 1.361 1.2024 1.4139 1.4155 1.0958 1.1002 1.0999 1.0997 1.0968 1.1 1.4567 1.0984 1.0991 1.0975 1.8029 1.8096 1.9218 1.0972 1.0983 1.0983 1.2138 1.2105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 16 1 1 4 1 1 5 2 3 4 4 4 9 9 10 5 5 5 13 13 14 19 19 19 20 20 21 18 18 23 22 22 22 24 24 25 16 16 16 22 22 28 1 1 1 1 1 1 2 2 2 3 3 3 4 5 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 3 16 17 16 17 17 4 6 6 5 7 7 8 12 9 10 11 10 11 11 13 14 15 14 15 15 20 21 22 21 22 22 23 27 27 24 25 26 25 26 26 22 28 29 28 29 29 120.766 102.9606 111.6118 103.3712 113.5358 101.5833 112.4935 124.0298 123.3448 109.6892 128.4693 121.8219 116.2897 115.6662 106.2453 110.9832 110.9879 110.1873 110.0668 108.3714 110.9969 106.3989 111.1201 109.9 108.2264 110.2017 109.1737 111.2377 109.4908 110.8343 106.4688 109.5138 100.8061 103.3472 105.165 106.8321 109.7209 109.5255 109.7558 109.7671 111.1418 98.8768 108.8635 106.6826 110.3012 107.9647 121.6964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 1 1 16 16 27 27 9 9 -1 -2 177.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.203 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 3 3 16 16 17 17 2 2 16 16 17 17 2 2 2 3 3 3 17 17 17 1 6 1 7 2 2 2 3 3 3 19 19 20 20 21 21 18 18 18 27 27 27 18 18 18 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 27 27 27 27 27 27 27 27 27 4 4 5 5 8 8 8 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 4 6 4 6 4 6 5 7 5 7 5 7 22 28 29 22 28 29 22 28 29 8 8 12 12 9 10 11 13 14 15 23 27 23 27 23 27 24 25 26 24 25 26 16 28 29 16 28 29 46.5113 -137.5484 -67.8935 108.0467 -176.1213 -0.1811 170.3245 -11.2844 -75.4833 102.9077 33.7033 -147.9057 -133.2671 110.9471 -21.3224 100.6753 -15.1105 -147.38 -17.8415 -133.6273 94.1032 178.9192 2.9467 178.6552 0.1378 178.9539 -61.2625 59.3131 60.8751 -179.5869 -59.6153 52.4857 -56.1168 170.386 61.7835 -69.7298 -178.3323 -176.7506 -57.8305 64.4217 -69.5792 49.341 171.5931 -70.096 43.9006 179.0443 -175.4005 -61.4039 73.7398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02331 0.00088 0.00221 0.00238 0.00257 0.00261 0.00279 0.00368 0.00472 0.01497 0.01943 0.02005 0.02359 0.02577 0.02868 0.03036 0.03336 0.03837 0.04146 0.04286 0.04917 0.05244 0.05413 0.05440 0.05637 0.05833 0.06152 0.07466 0.08215 0.08249 0.08443 0.08452 0.08922 0.09861 0.10958 0.11195 0.11238 0.11809 0.12846 0.13269 0.13380 0.14047 0.14698 0.15338 0.17492 0.18902 0.18975 0.19005 0.19100 0.19364 0.22421 0.22921 0.23165 0.23675 0.24265 0.25378 0.25755 0.26759 0.27759 0.31863 0.34419 0.34437 0.34511 0.34534 0.35011 0.35059 0.35127 0.35180 0.35282 0.35366 0.35554 0.35568 0.36126 0.38181 0.39151 0.40642 0.42157 0.47243 0.50066 0.91492 0.93229 R3 R17 D11 D1 D49 1 0.66394 -0.65187 -0.10908 -0.10256 -0.09170 D12 D46 A44 D2 D6 Angle between quadratic step and forces= 63.26 degrees. 1 2 3 0.00462870 0.00001218 0.00000000 0.00001001 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.80018 2.78844 2.61180 2.06761 2.52348 2.28215 2.57189 2.27218 2.67181 2.67491 2.07071 2.07899 2.07851 2.07816 2.07262 2.07873 2.75279 2.07571 2.07695 2.07401 3.40707 3.41956 3.63170 2.07343 2.07553 2.07554 2.29383 2.28760 2.10776 1.79700 1.94799 1.80417 1.98157 1.77296 1.96338 2.16473 2.15277 1.91444 2.24221 2.12619 2.02964 2.01876 1.85433 1.93702 1.93710 1.92313 1.92103 1.89144 1.93726 1.85701 1.93941 1.91812 1.88891 1.92338 1.90544 1.94146 1.91097 1.93442 1.85823 1.91138 1.75940 1.80375 1.83547 1.86457 1.91499 1.91158 1.91560 1.91580 1.93979 1.72572 1.90003 1.86196 1.92512 1.88434 2.12400 3.09084 3.16259 0.81178 -2.40067 -1.18497 1.88577 -3.07390 -0.00316 2.97272 -0.19695 -1.31743 1.79608 0.58823 -2.58144 -2.32595 1.93639 -0.37215 1.75712 -0.26373 -2.57227 -0.31139 -2.33224 1.64241 3.12273 0.05143 3.11812 0.00240 3.12333 -1.06923 1.03521 1.06247 -3.13438 -1.04048 0.91605 -0.97942 2.97380 1.07833 -1.21701 -3.11249 -3.08488 -1.00933 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-0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00217 -0.00244 0.00352 0.00402 0.00301 0.00268 0.00318 0.00217 0.00296 0.00346 0.00245 -0.00006 0.00008 -0.00016 0.00010 -0.00273 -0.00283 -0.00285 -0.00135 -0.00131 -0.00133 -0.00249 -0.00254 -0.00245 -0.00250 -0.00252 -0.00257 0.00472 0.00457 0.00468 0.00446 0.00430 0.00441 -0.00005 -0.00046 0.00011 -0.00019 -0.00060 -0.00003 2.80021 2.78848 2.61075 2.06765 2.52344 2.28217 2.57196 2.27216 2.67181 2.67491 2.07072 2.07901 2.07849 2.07815 2.07261 2.07874 2.75377 2.07571 2.07700 2.07400 3.40714 3.41955 3.63160 2.07343 2.07553 2.07553 2.29382 2.28756 2.10809 1.79683 1.94781 1.80426 1.98145 1.77301 1.96353 2.16457 2.15277 1.91431 2.24235 2.12618 2.02963 2.01877 1.85433 1.93698 1.93716 1.92307 1.92110 1.89141 1.93725 1.85701 1.93942 1.91816 1.88890 1.92336 1.90546 1.94146 1.91095 1.93430 1.85828 1.91147 1.75961 1.80342 1.83554 1.86443 1.91501 1.91171 1.91552 1.91584 1.93980 1.72457 1.90011 1.86216 1.92526 1.88466 2.12414 3.09266 3.16456 0.81004 -2.40254 -1.18685 1.88375 -3.07569 -0.00508 2.97049 -0.19946 -1.31965 1.79358 0.58607 -2.58388 -2.32243 1.94041 -0.36913 1.75980 -0.26055 -2.57009 -0.30843 -2.32878 1.64486 3.12267 0.05151 3.11797 0.00250 3.12060 -1.07206 1.03236 1.06112 -3.13569 -1.04182 0.91356 -0.98196 2.97135 1.07583 -1.21954 -3.11506 -3.08016 -1.00477 1.12905 -1.20993 0.86546 2.99928 -1.22346 0.76575 3.12502 -3.06151 -1.07230 1.28697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.016299 0.004629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.612020e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 279 A 266 A 266 449 279 56 55 938.2114114642 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177385755 0.000000 1.481792 0.000000 1.475581 2.570989 0.000000 2.343709 1.335370 2.919814 0.000000 2.320097 3.705042 1.360987 4.219614 0.000000 2.378458 1.207663 3.600588 2.239322 4.604602 0.000000 2.414652 3.007691 1.202388 2.884218 2.241371 4.091581 0.000000 3.653042 2.335524 4.287998 1.413862 5.608089 2.638769 4.109214 0.000000 4.358290 3.225441 4.741869 2.016569 6.072954 3.705555 4.339477 1.095775 0.000000 4.020892 2.657528 4.930356 2.079268 6.171524 2.639837 4.954079 1.100156 1.800859 0.000000 4.024011 2.643770 4.601932 2.079128 5.927890 2.649133 4.362310 1.099901 1.799327 1.784064 0.000000 3.634417 4.906147 2.350477 5.204254 1.415499 5.862775 2.620433 6.558814 6.865714 7.250063 6.842552 0.000000 4.017545 5.115127 2.662375 5.395111 2.080517 6.004879 2.629052 6.656650 6.959705 7.448083 6.776977 1.099714 0.000000 4.338211 5.717629 3.248179 6.139738 2.020688 6.601015 3.691337 7.520682 7.873665 8.143221 7.818812 1.096783 1.798166 0.000000 3.999971 5.169219 2.655338 5.202409 2.082254 6.248197 2.612200 6.530912 6.670121 7.254246 6.926279 1.100017 1.782171 1.801730 0.000000 1.382103 2.241556 2.242947 2.718054 2.768690 3.120920 3.118926 3.994921 4.552865 4.150726 4.665648 4.026675 4.696131 4.606066 4.153888 0.000000 1.094132 2.141756 2.159597 3.286400 2.476155 2.560671 3.251262 4.469444 5.290647 4.697849 4.720129 3.869689 4.254504 4.354571 4.463293 1.927332 0.000000 3.966719 5.271891 4.056121 5.826068 3.296898 5.990896 5.036711 7.144136 7.608339 7.271904 7.797665 4.026263 5.060733 3.820275 4.199573 3.161920 3.795329 0.000000 4.428254 5.692316 4.281582 6.015348 3.575826 6.552794 5.070590 7.333114 7.646754 7.521036 8.065369 4.031280 5.123296 3.861903 3.920628 3.510582 4.496473 1.098419 0.000000 3.225160 4.645027 3.156384 5.278568 2.263076 5.390923 4.187372 6.648412 7.158459 6.894537 7.190542 3.089100 4.066223 2.950222 3.450638 2.762762 3.015298 1.099076 1.790947 0.000000 4.845823 6.168031 4.955658 6.829500 4.037586 6.779662 5.975572 8.138106 8.652321 8.225738 8.751280 4.655200 5.659386 4.214099 4.937865 4.144013 4.486565 1.097518 1.812306 1.808470 0.000000 3.695258 4.633949 4.372613 5.212796 4.119784 5.164829 5.384098 6.345184 6.881547 6.220745 7.079652 5.201083 6.142249 5.265081 5.351547 2.584449 3.536338 1.802943 2.403885 2.362645 2.403558 0.000000 5.381342 6.195525 5.957441 6.566003 5.675236 6.732449 6.847619 7.585343 7.977397 7.351860 8.444599 6.560161 7.585605 6.527034 6.515637 4.122796 5.329724 2.783602 2.878120 3.739729 3.041320 1.809554 0.000000 5.709515 6.288696 6.475485 6.617418 6.380315 6.705430 7.339065 7.473453 7.868273 7.090503 8.363477 7.370668 8.355020 7.434269 7.320617 4.423994 5.685104 3.745763 3.888574 4.600640 4.045183 2.372385 1.097211 0.000000 5.615090 6.453765 5.975234 6.631571 5.701895 7.145458 6.727991 7.672573 7.923867 7.529458 8.590644 6.414342 7.470937 6.409534 6.192822 4.303590 5.741933 2.932040 2.599940 3.899147 3.334093 2.412905 1.098326 1.795791 0.000000 6.096465 7.012714 6.633905 7.497692 6.166046 7.490220 7.590919 8.555299 8.997345 8.323110 9.367662 6.987148 8.027199 6.787456 7.025000 4.939730 5.890485 2.991402 3.191499 4.025819 2.836821 2.410259 1.098327 1.795917 1.811857 0.000000 2.837759 3.450642 3.503209 3.628352 3.810507 4.227620 4.241321 4.719531 5.103171 4.673330 5.582970 4.893894 5.730166 5.336344 4.805965 1.456715 3.254641 2.922968 3.039421 3.047629 3.906742 1.921814 2.964345 3.178231 3.034556 3.935769 0.000000 3.433841 4.131496 3.623608 4.010440 3.853423 5.090609 4.132874 5.132857 5.288252 5.248341 6.047597 4.640203 5.534306 5.096466 4.293839 2.176883 4.026136 3.018024 2.690746 3.207048 4.062632 2.604905 3.221004 3.604122 2.860107 4.194576 1.213845 0.000000 3.367287 3.495830 4.313109 3.595345 4.829728 4.044364 4.972734 4.383074 4.790026 4.073480 5.306612 5.985324 6.744351 6.484280 5.909038 2.144733 3.769434 3.974243 4.150625 4.150812 4.857835 2.567856 3.303799 3.096982 3.508977 4.325122 1.210545 2.117299 0.000000 C7H16BO4S(2) 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 0 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-.9326,.1335,.6727;-2.0427,-.8459,.6084;-1.0496,1.4511,.0188;-2.5369,-.9777,-.6251;-.0082,2.2431,.3934;-2.4122,-1.5111,1.5462;-1.8863,1.8291,-.7576;-3.5863,-1.9119,-.7828;-3.8752,-1.8731,-1.8391;-3.2539,-2.9264,-.5172;-4.445,-1.6509,-.1469;.0202,3.5338,-.187;-.8785,4.1072,.0829;.9136,4.0318,.2089;.0735,3.4739,-1.2841;.0727,-.4899,-.042;-.4938,.1802,1.674;2.9495,.7992,.2027;3.1227,1.0475,-.8532;2.0582,1.3351,.558;3.8244,1.0459,.8178;2.583,-.9595,.3548;3.991,-1.677,-.5266;3.8347,-2.7629,-.5447;4.022,-1.2892,-1.5538;4.9191,-1.4443,.0128;1.0794,-1.2023,-.8173;1.2604,-.6119,-1.8623;.7724,-2.373,-.7931; 0.7344372 0.4069154 0.2939936 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -999.491644940021 -999.491644940 1 0.7578 9.928416394825e+02 -4.226014642212e+03 1.295487684901e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572701170 LenY= 1572622888 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7578 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.60D-14 1.11D-09 XBig12= 1.23D+02 3.59D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.60D-14 1.11D-09 XBig12= 1.17D+01 5.54D-01. 87 vectors produced by pass 2 Test12= 2.60D-14 1.11D-09 XBig12= 3.66D-01 9.46D-02. 87 vectors produced by pass 3 Test12= 2.60D-14 1.11D-09 XBig12= 7.39D-03 1.36D-02. 87 vectors produced by pass 4 Test12= 2.60D-14 1.11D-09 XBig12= 1.02D-04 1.31D-03. 87 vectors produced by pass 5 Test12= 2.60D-14 1.11D-09 XBig12= 1.09D-06 1.03D-04. 87 vectors produced by pass 6 Test12= 2.60D-14 1.11D-09 XBig12= 9.76D-09 7.21D-06. 43 vectors produced by pass 7 Test12= 2.60D-14 1.11D-09 XBig12= 7.00D-11 5.13D-07. 11 vectors produced by pass 8 Test12= 2.60D-14 1.11D-09 XBig12= 5.02D-13 4.99D-08. 3 vectors produced by pass 9 Test12= 2.60D-14 1.11D-09 XBig12= 4.41D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 666 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.483 -5.014 132.746 -3.365 3.994 102.103 146.219 -3.878 133.123 0.322 -1.434 126.383 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 C C C O O O O C H H H C H H H H H C H H H S C H H H B H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 33 13 1 1 1 11 1 1 0.22491 -0.02460 -0.02657 -0.00427 -0.00321 0.02145 0.02547 -0.00030 0.00002 0.00028 0.00018 -0.00050 0.00031 0.00001 0.00038 -0.00880 -0.00701 0.00403 -0.00017 -0.00011 -0.00013 0.01765 0.04621 -0.00018 -0.00034 0.00243 0.17008 -0.00289 -0.00508 252.84575 -27.65687 -29.87239 2.59028 1.94801 -13.00578 -15.44209 -0.33767 0.06894 1.26360 0.82448 -0.56608 1.37396 0.02295 1.68230 -39.33971 -31.31857 4.53420 -0.75919 -0.48755 -0.59397 6.06336 51.94412 -0.79507 -1.53527 10.85592 243.95647 -12.93131 -22.69407 90.22165 -9.86866 -10.65921 0.92428 0.69510 -4.64079 -5.51012 -0.12049 0.02460 0.45088 0.29420 -0.20199 0.49026 0.00819 0.60029 -14.03739 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0.473950e+01 0.675732 1.555931 5 0.361263e+01 0.557823 1.284435 6 0.305796e+01 0.485432 1.117748 7 0.262165e+01 0.418575 0.963805 8 0.232774e+01 0.366934 0.844897 9 0.210545e+01 0.323344 0.744528 10 0.206896e+01 0.315752 0.727046 11 0.177226e+01 0.248528 0.572257 12 0.170940e+01 0.232843 0.536140 13 0.166369e+01 0.221072 0.509037 14 0.152822e+01 0.184187 0.424105 15 0.149241e+01 0.173890 0.400395 16 0.142333e+01 0.153306 0.352999 17 0.137366e+01 0.137878 0.317477 18 0.132214e+01 0.121278 0.279253 19 0.126903e+01 0.103471 0.238250 20 0.119059e+01 0.075762 0.174449 21 0.117906e+01 0.071534 0.164714 22 0.113789e+01 0.056101 0.129178 23 0.109106e+01 0.037848 0.087148 24 0.107038e+01 0.029540 0.068017 0.200000e+01 0.301030 0.693147 0.117133e+09 8.068681 18.578824 0.292799e+07 6.466570 14.889827 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5208 0.9801 -0.4787 7.5995 -67.2862 -80.4468 -93.6216 0.9193 2.8385 5.6911 13.1653 0.0048 -13.1701 0.9193 2.8385 5.6911 54.1893 34.9194 -0.7212 10.4248 -31.1792 -16.2543 4.4183 12.4830 -6.4219 -17.7966 -2562.8392 -1446.3369 -378.2935 4.6254 46.5671 8.3700 0.1894 30.1333 -0.7349 -707.5483 -576.7897 -348.4471 68.1731 14.9325 1.1713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -999.4916449 0.757819 0. 0.750044 3.655E-9 8.067E-6 0.2274128 0.2452444 -999.2464005 -999.2454563 -999.3129907 8.1352613,-0.8608193,-7.274442,-1.5341233,5.9244806,4.6142582 C01 [X(C7H16B1O4S1)] 2.9605447 0.0877823 0.4083217 -0.5503891 -0.1784661 -0.0050936 -0.0692073 -0.7893789 0.022719 -0.0950183 0.0592324 0.0139489 1.4439035 0.5912686 -0.0042787 1.0549058 0.7563359 -0.2679951 0.6710893 0.0632068 1.5780132 1.0423823 0.6775155 0.5324324 -0.0865858 1.9528986 -0.0707088 0.780985 -0.345332 0.7739717 -0.8895148 -0.3010795 -0.3777358 -0.3775126 -0.4517628 -0.1386635 -0.761695 -0.2085634 -1.2232986 -0.8209598 -0.6639845 -0.3050338 -0.3314205 -1.4135051 -0.112805 -0.27748 -0.1471962 -0.5138342 -0.8487949 -0.3070569 0.2325431 -0.5660497 -0.6492222 0.3186109 0.0789741 0.1186264 -0.8452945 -0.6929548 0.0119924 -0.2359426 0.2487614 -0.9080818 0.2113729 -0.5158128 0.3980653 -0.6190521 0.6947844 0.2048939 0.2745369 0.2887714 0.4045009 0.186321 0.2596029 0.1241728 0.4289938 0.0388856 -0.0252373 -0.0042118 -0.0191137 0.0588613 0.0319441 -0.0698266 -0.0064293 -0.1021768 -0.0200728 0.0348534 -0.05721 -0.0386651 -0.0996662 -0.0437864 -0.0259591 0.0435711 0.0436696 -0.1125782 -0.0061638 -0.0300299 0.0113498 0.0186659 -0.0616043 0.0781354 -0.0359263 0.0219288 0.2790038 0.1838285 0.0035386 0.112697 0.9180567 -0.007326 -0.0250887 -0.1444222 0.2585877 -0.0344968 0.1002054 0.0368405 0.0035166 -0.0727251 -0.0166923 0.0361293 0.019384 0.062782 -0.0346388 -0.1031662 -0.0765065 -0.0269322 0.0037697 -0.000609 -0.0813835 -0.0391966 0.0131629 0.0457521 -0.0140781 0.0273799 -0.0136521 -0.0333294 -0.0504657 0.0680099 0.0571315 -0.0651641 0.0836006 -0.0892135 -0.0132457 -0.0906987 0.0273051 -0.0118128 -0.1204515 0.0294093 -0.0815381 0.0496386 -0.0773307 -0.0225217 -0.024319 0.0594827 -0.001696 -0.057235 0.0267516 0.000954 -0.2112224 0.1170124 0.013725 0.1785834 0.0348033 -0.0061465 -0.0101603 0.0356456 -0.0133952 0.0834634 -0.054659 0.0136861 -0.0364543 0.0033398 -0.0185788 0.0520533 0.0312544 -0.0081891 0.1755988 -0.0811042 0.0337254 -0.0496009 0.0651428 -0.0229439 0.0524539 -0.0168349 0.1061202 -0.0021943 -0.0463576 -0.0857173 -0.0489364 0.0256045 -0.0129768 -0.0660157 -0.0059664 0.0373541 0.4257741 -0.1089674 -0.0405451 0.0662585 0.1618089 0.034285 0.2237976 -0.0924159 -0.0168589 -0.1415621 0.0194654 -0.0589037 -0.1818602 -0.0277956 -0.0017012 -0.1902953 0.033243 -0.0197463 0.0783006 -0.0133847 0.0123759 -0.0095003 0.0172292 -0.0179624 0.0245929 -0.0331053 0.0980897 0.0353767 0.043554 0.0155766 0.003298 0.0425767 0.0573204 0.0715169 0.0163694 0.0148296 -0.1323484 0.0765145 -0.0461643 0.0450713 0.0749682 -0.0207917 -0.0123785 -0.0341088 0.0357774 0.3987011 0.0593192 0.1256029 0.0014196 0.2163607 -0.0066504 -0.0196215 0.0379819 0.3563103 -0.2497034 -0.0171625 0.066426 -0.010194 -0.1360254 0.0757612 0.0001342 0.0389941 -0.2222996 -0.1337352 -0.0330113 -0.0252487 -0.0339298 -0.2602185 -0.0464178 -0.0690531 -0.0235422 -0.1136465 159.3193711|-8.8890798|133.0325886|7.5844236|5.6056384|103.9799953 -0.000005046 -0.000002443 0.000007368 -0.000007926 0.000011397 0.000002361 -0.000005559 -0.000002254 0.000001116 0.000006457 -0.000008014 -0.000002080 0.000000215 0.000001556 0.000002413 0.000003694 -0.000005215 -0.000002601 0.000006671 -0.000002444 -0.000006437 -0.000003082 0.000004960 0.000000280 -0.000001480 0.000002727 -0.000000518 0.000001518 -0.000000139 -0.000003613 0.000000661 -0.000002063 0.000001579 -0.000002431 0.000000796 0.000002726 -0.000000403 -0.000000337 -0.000001503 -0.000000959 0.000000523 0.000001439 0.000001773 0.000000207 0.000000644 0.000027254 0.000006718 -0.000019104 0.000013428 0.000000265 0.000008316 -0.000008913 0.000006043 -0.000015543 0.000005273 -0.000000457 0.000000687 -0.000005025 0.000003671 -0.000014582 -0.000008440 0.000002483 0.000007181 0.000008250 -0.000004186 0.000027260 -0.000006681 -0.000002367 -0.000009875 -0.000004401 0.000002813 -0.000012252 0.000007216 0.000008326 0.000006697 -0.000003878 -0.000011962 0.000005851 -0.000025403 -0.000010196 0.000021011 0.000002305 0.000000004 0.000000699 0.000004912 -0.000000410 -0.000009521 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-1.2194,-.0441,.7547;-2.375,-.8908,.376;-1.0934,1.334,.2424;-2.628,-.8535,-.9346;-.0815,1.9733,.8903;-2.9762,-1.5984,1.1483;-1.7268,1.8691,-.6283;-3.7022,-1.6531,-1.3881;-3.7747,-1.4851,-2.4685;-3.516,-2.7174,-1.181;-4.6431,-1.3639,-.8973;.17,3.3025,.4737;-.7119,3.9395,.6349;1.0079,3.6643,1.0819;.4313,3.3405,-.5941;-.1508,-.7001,.1734;-.9825,-.1381,1.8187;2.7221,.2502,1.0907;3.1189,.5768,.1199;1.8276,.8413,1.3324;3.4776,.3445,1.8812;2.184,-1.4667,.9738;3.6707,-2.2426,.294;3.4287,-3.2995,.1255;3.9348,-1.7656,-.6594;4.4918,-2.1606,1.0189;.9235,-1.4387,-.4766;1.355,-.7752,-1.3969;.5188,-2.5677,-.6413; Gaussian 16 16-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C7H16BO4S)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-1.2194,-.0441,.7547;-2.375,-.8908,.376;-1.0934,1.334,.2424;-2.628,-.8535,-.9346;-.0815,1.9733,.8903;-2.9762,-1.5984,1.1483;-1.7268,1.8691,-.6283;-3.7022,-1.6531,-1.3881;-3.7747,-1.4851,-2.4685;-3.516,-2.7174,-1.181;-4.6431,-1.3639,-.8973;.17,3.3025,.4737;-.7119,3.9395,.6349;1.0079,3.6643,1.0819;.4313,3.3405,-.5941;-.1508,-.7001,.1734;-.9825,-.1381,1.8187;2.7221,.2502,1.0907;3.1189,.5767,.1199;1.8276,.8413,1.3324;3.4776,.3445,1.8812;2.184,-1.4667,.9738;3.6707,-2.2426,.294;3.4287,-3.2995,.1255;3.9348,-1.7656,-.6594;4.4918,-2.1606,1.0189;.9235,-1.4387,-.4766;1.355,-.7752,-1.3969;.5188,-2.5677,-.6413; chk=SMe2_BH2_2COOMe_TS_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12 1 1 1 32 12 1 1 1 11 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 3 1 1 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_2COOMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 720 A 638 A 638 953 720 56 55 938.2114114642 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177385755 0.000000 1.481792 0.000000 1.475581 2.570989 0.000000 2.343709 1.335370 2.919814 0.000000 2.320097 3.705042 1.360987 4.219614 0.000000 2.378458 1.207663 3.600588 2.239322 4.604602 0.000000 2.414652 3.007691 1.202388 2.884218 2.241371 4.091581 0.000000 3.653042 2.335524 4.287998 1.413862 5.608089 2.638769 4.109214 0.000000 4.358290 3.225441 4.741869 2.016569 6.072954 3.705555 4.339477 1.095775 0.000000 4.020892 2.657528 4.930356 2.079268 6.171524 2.639837 4.954079 1.100156 1.800859 0.000000 4.024011 2.643770 4.601932 2.079128 5.927890 2.649133 4.362310 1.099901 1.799327 1.784064 0.000000 3.634417 4.906147 2.350477 5.204254 1.415499 5.862775 2.620433 6.558814 6.865714 7.250063 6.842552 0.000000 4.017545 5.115127 2.662375 5.395111 2.080517 6.004879 2.629052 6.656650 6.959705 7.448083 6.776977 1.099714 0.000000 4.338211 5.717629 3.248179 6.139738 2.020688 6.601015 3.691337 7.520682 7.873665 8.143221 7.818812 1.096783 1.798166 0.000000 3.999971 5.169219 2.655338 5.202409 2.082254 6.248197 2.612200 6.530912 6.670121 7.254246 6.926279 1.100017 1.782171 1.801730 0.000000 1.382103 2.241556 2.242947 2.718054 2.768690 3.120920 3.118926 3.994921 4.552865 4.150726 4.665648 4.026675 4.696131 4.606066 4.153888 0.000000 1.094132 2.141756 2.159597 3.286400 2.476155 2.560671 3.251262 4.469444 5.290647 4.697849 4.720129 3.869689 4.254504 4.354571 4.463293 1.927332 0.000000 3.966719 5.271891 4.056121 5.826068 3.296898 5.990896 5.036711 7.144136 7.608339 7.271904 7.797665 4.026263 5.060733 3.820275 4.199573 3.161920 3.795329 0.000000 4.428254 5.692316 4.281582 6.015348 3.575826 6.552794 5.070590 7.333114 7.646754 7.521036 8.065369 4.031280 5.123296 3.861903 3.920628 3.510582 4.496473 1.098419 0.000000 3.225160 4.645027 3.156384 5.278568 2.263076 5.390923 4.187372 6.648412 7.158459 6.894537 7.190542 3.089100 4.066223 2.950222 3.450638 2.762762 3.015298 1.099076 1.790947 0.000000 4.845823 6.168031 4.955658 6.829500 4.037586 6.779662 5.975572 8.138106 8.652321 8.225738 8.751280 4.655200 5.659386 4.214099 4.937865 4.144013 4.486565 1.097518 1.812306 1.808470 0.000000 3.695258 4.633949 4.372613 5.212796 4.119784 5.164829 5.384098 6.345184 6.881547 6.220745 7.079652 5.201083 6.142249 5.265081 5.351547 2.584449 3.536338 1.802943 2.403885 2.362645 2.403558 0.000000 5.381342 6.195525 5.957441 6.566003 5.675236 6.732449 6.847619 7.585343 7.977397 7.351860 8.444599 6.560161 7.585605 6.527034 6.515637 4.122796 5.329724 2.783602 2.878120 3.739729 3.041320 1.809554 0.000000 5.709515 6.288696 6.475485 6.617418 6.380315 6.705430 7.339065 7.473453 7.868273 7.090503 8.363477 7.370668 8.355020 7.434269 7.320617 4.423994 5.685104 3.745763 3.888574 4.600640 4.045183 2.372385 1.097211 0.000000 5.615090 6.453765 5.975234 6.631571 5.701895 7.145458 6.727991 7.672573 7.923867 7.529458 8.590644 6.414342 7.470937 6.409534 6.192822 4.303590 5.741933 2.932040 2.599940 3.899147 3.334093 2.412905 1.098326 1.795791 0.000000 6.096465 7.012714 6.633905 7.497692 6.166046 7.490220 7.590919 8.555299 8.997345 8.323110 9.367662 6.987148 8.027199 6.787456 7.025000 4.939730 5.890485 2.991402 3.191499 4.025819 2.836821 2.410259 1.098327 1.795917 1.811857 0.000000 2.837759 3.450642 3.503209 3.628352 3.810507 4.227620 4.241321 4.719531 5.103171 4.673330 5.582970 4.893894 5.730166 5.336344 4.805965 1.456715 3.254641 2.922968 3.039421 3.047629 3.906742 1.921814 2.964345 3.178231 3.034556 3.935769 0.000000 3.433841 4.131496 3.623608 4.010440 3.853423 5.090609 4.132874 5.132857 5.288252 5.248341 6.047597 4.640203 5.534306 5.096466 4.293839 2.176883 4.026136 3.018024 2.690746 3.207048 4.062632 2.604905 3.221004 3.604122 2.860107 4.194576 1.213845 0.000000 3.367287 3.495830 4.313109 3.595345 4.829728 4.044364 4.972734 4.383074 4.790026 4.073480 5.306612 5.985324 6.744351 6.484280 5.909038 2.144733 3.769434 3.974243 4.150625 4.150812 4.857835 2.567856 3.303799 3.096982 3.508977 4.325122 1.210545 2.117299 0.000000 C7H16BO4S(2) 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 0 190.9485 AuxInfo=1/0/N:8,12,18,23,1,2,3,27,6,7,4,5,22,16/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.4,9.1,10.1,13.3,14.2/rA:29nCC3C3OOO1O1CHHHCHHHH2HCHHHS3CHHHB4HH/rB:s1;s1;s2;s3;s2;s3;s4;s8;s8;s8;s5;s12;s12;s12;s1;s1;;s18;s18;s18;s18;s22;s23;s23;s23;s16s22;s27;s27;/rC:-.9326,.1335,.6727;-2.0427,-.8459,.6084;-1.0496,1.4511,.0188;-2.5369,-.9777,-.6251;-.0082,2.2431,.3934;-2.4122,-1.5111,1.5462;-1.8863,1.8291,-.7576;-3.5863,-1.9119,-.7828;-3.8752,-1.8731,-1.8391;-3.2539,-2.9264,-.5172;-4.445,-1.6509,-.1469;.0202,3.5338,-.187;-.8785,4.1072,.0829;.9136,4.0318,.2089;.0735,3.4739,-1.2841;.0727,-.4899,-.042;-.4938,.1802,1.674;2.9495,.7992,.2027;3.1227,1.0475,-.8532;2.0582,1.3351,.558;3.8244,1.0459,.8178;2.583,-.9595,.3548;3.991,-1.677,-.5266;3.8347,-2.7629,-.5447;4.022,-1.2892,-1.5538;4.9191,-1.4443,.0128;1.0794,-1.2023,-.8173;1.2604,-.6119,-1.8623;.7724,-2.373,-.7931; 0.7344372 0.4069154 0.2939936 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -999.963302105774 -1000.04968760434 -0.086385498563 -1000.31694917692 -0.267261572584 -1000.31805098085 -0.001101803930 -1000.31808520658 -0.000034225729 -1000.31810520153 -0.000019994949 -1000.31810602632 -0.000000824788 -1000.31810627473 -0.000000248417 -1000.31810632082 -0.000000046085 -1000.31810633765 -0.000000016828 -1000.31810634307 -0.000000005426 -1000.31810634404 -0.000000000962 -1000.31810634428 -0.000000000246 -1000.31810634431 -0.000000000029 -1000.31810634 14 0.7580 9.966561157427e+02 -4.231296277908e+03 1.296128382932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571811628 LenY= 1571292508 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7580 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 C C C O O O O C H H H C H H H H H C H H H S C H H H B H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 13 1 1 1 33 13 1 1 1 11 1 1 0.15207 -0.01833 -0.02067 -0.00392 -0.00362 0.00810 0.00894 -0.00021 0.00001 0.00030 0.00021 -0.00038 0.00032 -0.00000 0.00040 -0.00998 -0.00694 0.00302 -0.00019 -0.00011 -0.00017 0.02025 0.03569 -0.00020 -0.00037 0.00282 0.10574 -0.00256 -0.00511 170.95620 -20.61141 -23.23221 2.37398 2.19219 -4.91117 -5.41644 -0.23678 0.04263 1.36101 0.93561 -0.42449 1.44555 -0.00233 1.79252 -44.59238 -31.02861 3.39115 -0.84370 -0.48744 -0.73893 6.95653 40.11686 -0.88756 -1.64785 12.62080 151.67347 -11.44068 -22.82514 61.00142 -7.35466 -8.28983 0.84709 0.78223 -1.75243 -1.93272 -0.08449 0.01521 0.48564 0.33385 -0.15147 0.51581 -0.00083 0.63962 -15.91167 -11.07178 1.21005 -0.30105 -0.17393 -0.26367 2.48226 14.31469 -0.31670 -0.58799 4.50342 54.12087 -4.08232 -8.14458 57.02485 -6.87523 -7.74943 0.79187 0.73124 -1.63819 -1.80673 -0.07898 0.01422 0.45398 0.31208 -0.14159 0.48218 -0.00078 0.59792 -14.87442 -10.35003 1.13116 -0.28143 -0.16259 -0.24648 2.32045 13.38155 -0.29606 -0.54966 4.20985 50.59282 -3.81620 -7.61365 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 0.145483 -0.006515 -0.004912 0.011613 -0.006347 -0.040716 -0.016755 0.001861 0.001158 0.000731 0.002061 -0.001173 -0.001300 -0.000718 -0.001105 0.047640 -0.007467 0.004033 0.002124 0.001465 0.001648 -0.058831 0.029971 0.001149 0.003276 0.003897 0.060386 -0.010708 -0.006292 -0.103815 0.013514 -0.003664 -0.000517 -0.000531 0.132617 -0.127411 -0.000852 -0.000759 0.000389 -0.000964 0.002687 0.002859 0.002056 0.002240 -0.027115 -0.024847 -0.000112 0.000951 0.002153 -0.000384 0.064940 -0.014110 0.003467 -0.004938 -0.002778 -0.039301 -0.006179 0.025170 -0.041668 -0.006999 0.008576 -0.011096 0.006878 -0.091901 0.144166 -0.001009 -0.000399 -0.001121 -0.001097 -0.001514 -0.001559 -0.001338 -0.001135 -0.020525 0.032314 -0.003921 -0.003075 -0.003619 -0.001264 -0.006108 -0.015861 -0.004616 0.001661 -0.001119 -0.021085 0.016887 -0.018878 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 -0.237801 0.003120 -0.003692 -0.009183 -0.009974 -0.140787 -0.045704 0.000941 0.000985 0.002058 0.001287 0.000800 0.000083 0.001028 0.000793 -0.080469 -0.009283 0.005864 0.003648 0.004088 0.001749 0.046453 -0.018387 -0.004018 -0.000241 0.000101 -0.149349 -0.007665 0.003040 -0.282426 -0.001767 -0.007329 -0.002188 -0.022257 -0.045659 -0.184585 0.001255 0.001298 0.000622 0.000728 -0.000351 0.000102 -0.000046 -0.000377 -0.085633 0.010260 0.000252 -0.001057 0.001604 0.001119 -0.006759 -0.016593 0.000002 -0.003571 0.002095 -0.160370 -0.012785 -0.009329 0.169833 0.001172 -0.005683 0.006860 0.015253 0.068265 0.065812 0.000752 0.000700 0.000794 0.000220 0.000301 0.000075 0.000170 -0.001519 0.055271 0.010437 0.000689 -0.000522 0.003009 0.001095 0.001997 0.005427 0.001023 -0.000911 0.001346 0.118029 -0.014011 0.007100 0.6112 0.7636 0.2082 0.3093 -0.4726 0.8252 0.7286 -0.44 -0.525 -0.2478 -0.2448 0.4926 -33.258 -32.845 66.103 -11.867 -11.72 23.587 -11.094 -10.956 22.05 1 C 13 0.6906 -0.1331 0.7109 0.7083 -0.0746 -0.702 0.1464 0.9883 0.0428 -0.0089 -0.0051 0.014 -1.199 -0.683 1.882 -0.428 -0.244 0.672 -0.4 -0.228 0.628 2 C 13 0.7061 0.5788 0.4079 -0.6273 0.7785 -0.0189 -0.3286 -0.2425 0.9128 -0.0122 -6.0E-4 0.0127 -1.633 -0.074 1.707 -0.583 -0.026 0.609 -0.545 -0.025 0.57 3 C 13 -0.0968 -0.4842 0.8696 0.5247 0.7176 0.458 0.8457 -0.5006 -0.1846 -0.0147 -0.0029 0.0175 1.062 0.207 -1.268 0.379 0.074 -0.453 0.354 0.069 -0.423 4 O 17 0.7819 -0.073 0.6191 0.3454 0.8775 -0.3328 -0.5189 0.474 0.7114 -0.023 -0.0102 0.0333 1.667 0.741 -2.408 0.595 0.264 -0.859 0.556 0.247 -0.803 5 O 17 0.8082 0.3114 0.4998 -0.3455 -0.4365 0.8307 -0.4768 0.8441 0.2451 -0.1232 -0.1088 0.232 8.915 7.871 -16.786 3.181 2.809 -5.989 2.974 2.625 -5.599 6 O 17 0.3715 0.9281 0.0261 0.7563 -0.3188 0.5713 -0.5385 0.1926 0.8203 -0.1439 -0.1369 0.2808 10.41 9.907 -20.317 3.714 3.535 -7.25 3.472 3.305 -6.777 7 O 17 -0.1432 -0.5504 0.8225 -0.4525 0.7755 0.4402 0.8802 0.3091 0.3601 -0.0017 -0.001 0.0027 -0.232 -0.131 0.363 -0.083 -0.047 0.13 -0.077 -0.044 0.121 8 C 13 0.0273 0.7707 -0.6366 -0.5921 0.5255 0.6109 0.8054 0.3603 0.4707 -0.0013 -0.0011 0.0024 -0.695 -0.563 1.258 -0.248 -0.201 0.449 -0.232 -0.188 0.419 9 H 1 -0.4731 0.6998 -0.5352 -0.5246 0.2642 0.8093 0.7077 0.6637 0.2421 -0.0016 -0.0013 0.0029 -0.859 -0.675 1.533 -0.306 -0.241 0.547 -0.287 -0.225 0.512 10 H 1 -0.3751 0.9022 0.213 -0.1059 -0.2699 0.957 0.9209 0.3364 0.1968 -0.0014 -0.0012 0.0027 -0.772 -0.662 1.434 -0.275 -0.236 0.512 -0.258 -0.221 0.478 11 H 1 0.5995 -0.158 0.7846 0.7775 -0.1178 -0.6178 0.19 0.9804 0.0522 -0.0018 -0.001 0.0029 -0.247 -0.136 0.384 -0.088 -0.049 0.137 -0.083 -0.045 0.128 12 C 13 -0.3249 -0.0099 0.9457 0.9455 -0.0249 0.3246 0.0203 0.9996 0.0175 -0.0016 -0.0013 0.0029 -0.851 -0.676 1.527 -0.304 -0.241 0.545 -0.284 -0.226 0.509 13 H 1 0.2682 -0.1279 0.9548 0.9114 -0.2876 -0.2945 0.3122 0.9492 0.0394 -0.0014 -0.001 0.0024 -0.733 -0.548 1.281 -0.261 -0.196 0.457 -0.244 -0.183 0.427 14 H 1 0.1488 0.3274 0.9331 0.9667 -0.2467 -0.0676 0.2081 0.9121 -0.3532 -0.0017 -0.0013 0.003 -0.922 -0.683 1.606 -0.329 -0.244 0.573 -0.308 -0.228 0.536 15 H 1 0.0706 -0.6726 0.7367 0.6789 0.5735 0.4585 0.7309 -0.4677 -0.4971 -0.0792 -0.0782 0.1574 -42.257 -41.712 83.969 -15.079 -14.884 29.962 -14.096 -13.914 28.009 16 H 1 0.4245 0.8805 -0.2112 0.883 -0.4542 -0.1187 0.2004 0.1361 0.9702 -0.0318 -0.0041 0.0359 -16.981 -2.172 19.153 -6.059 -0.775 6.834 -5.664 -0.725 6.389 17 H 1 -0.4517 0.6857 -0.5708 -0.364 0.4424 0.8196 0.8145 0.578 0.0498 -0.0045 -0.0037 0.0082 -0.61 -0.491 1.102 -0.218 -0.175 0.393 -0.204 -0.164 0.367 18 C 13 0.2551 -0.1007 0.9617 -0.6008 0.7627 0.2392 0.7576 0.6388 -0.1341 -0.0033 -0.0021 0.0054 -1.761 -1.113 2.874 -0.628 -0.397 1.026 -0.587 -0.371 0.959 19 H 1 0.0317 -0.4073 0.9127 0.78 -0.5609 -0.2774 0.6249 0.7208 0.3 -0.0049 -0.002 0.007 -2.617 -1.091 3.708 -0.934 -0.389 1.323 -0.873 -0.364 1.237 20 H 1 0.0282 -0.58 0.8141 -0.5921 0.6465 0.4811 0.8054 0.4956 0.3252 -0.002 -0.0012 0.0032 -1.07 -0.625 1.695 -0.382 -0.223 0.605 -0.357 -0.208 0.565 21 H 1 0.9438 -0.3146 0.1016 -0.0955 0.0348 0.9948 0.3165 0.9486 -0.0028 -0.075 -0.0054 0.0804 -3.077 -0.221 3.298 -1.098 -0.079 1.177 -1.026 -0.074 1.1 22 S 33 0.418 0.4675 0.7789 0.117 0.8226 -0.5565 0.9009 -0.3237 -0.2892 -0.0215 -0.0204 0.0419 -2.886 -2.737 5.623 -1.03 -0.977 2.006 -0.963 -0.913 1.876 23 C 13 -0.1218 -0.1799 0.9761 0.7942 0.5721 0.2046 -0.5953 0.8002 0.0732 -0.0048 -0.0017 0.0065 -2.564 -0.931 3.494 -0.915 -0.332 1.247 -0.855 -0.31 1.166 24 H 1 0.1074 0.9764 0.1872 0.6188 -0.213 0.7561 0.7782 0.0346 -0.6271 -0.0051 -0.001 0.0061 -2.742 -0.536 3.278 -0.978 -0.191 1.17 -0.915 -0.179 1.093 25 H 1 0.1419 0.822 -0.5516 -0.3324 0.5644 0.7556 0.9324 0.0761 0.3533 -0.0037 -0.001 0.0047 -1.955 -0.553 2.507 -0.697 -0.197 0.895 -0.652 -0.184 0.836 26 H 1 0.1021 0.7909 -0.6034 0.722 0.3584 0.5919 0.6844 -0.4961 -0.5344 -0.1486 -0.1452 0.2939 -25.449 -24.865 50.315 -9.081 -8.873 17.954 -8.489 -8.294 16.783 27 B 11 0.6926 0.5927 0.4111 -0.6775 0.7301 0.0888 -0.2475 -0.34 0.9073 -0.0249 -8.0E-4 0.0256 -13.261 -0.411 13.673 -4.732 -0.147 4.879 -4.424 -0.137 4.561 28 H 1 PT3335.900S 2025-07-16T09:49:48.000 -89.09494 -19.29235 -19.27778 -19.22320 -19.21485 -10.40594 -10.39764 -10.34803 -10.34086 -10.33729 -10.32157 -10.30326 -8.12625 -6.83125 -6.07401 -6.07159 -6.06684 -1.20677 -1.19699 -1.11327 -1.10301 -0.96227 -0.88670 -0.84363 -0.82510 -0.78366 -0.75712 -0.67564 -0.64255 -0.62779 -0.61165 -0.58267 -0.57658 -0.56873 -0.56314 -0.55520 -0.55202 -0.54896 -0.53532 -0.53323 -0.50402 -0.50269 -0.48979 -0.48116 -0.46391 -0.46199 -0.44458 -0.43513 -0.42512 -0.41195 -0.38849 -0.38364 -0.37608 -0.35577 -0.34859 -0.24270 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1.02411 1.03576 1.03589 1.04738 1.05166 1.06632 1.07038 1.08027 1.08596 1.09103 1.10132 1.10650 1.11056 1.11837 1.12603 1.13659 1.14325 1.15642 1.16597 1.17953 1.19223 1.19627 1.20364 1.22012 1.22465 1.23522 1.24390 1.25115 1.26838 1.27398 1.28648 1.30399 1.31430 1.32596 1.34168 1.35535 1.37647 1.39022 1.40076 1.40707 1.41270 1.41389 1.42776 1.43386 1.43644 1.44750 1.45787 1.47029 1.47364 1.48228 1.48272 1.49307 1.50084 1.50303 1.51041 1.51883 1.52169 1.52677 1.53666 1.55152 1.55489 1.56468 1.58088 1.58586 1.59101 1.60719 1.61379 1.61606 1.62358 1.62762 1.64116 1.64794 1.65383 1.66228 1.68883 1.69663 1.70269 1.71250 1.72331 1.74424 1.75297 1.76394 1.77740 1.79136 1.79791 1.80398 1.81322 1.84017 1.86251 1.87271 1.89161 1.90197 1.91400 1.93229 1.95360 1.97011 1.97726 1.99940 2.00604 2.03320 2.04684 2.05069 2.05919 2.06801 2.08389 2.10079 2.11064 2.11803 2.14458 2.16566 2.17195 2.18533 2.19838 2.21340 2.23550 2.23689 2.25849 2.27374 2.28299 2.29405 2.30683 2.33445 2.34901 2.35591 2.38737 2.39074 2.40802 2.41380 2.43622 2.43917 2.46975 2.48423 2.49538 2.51363 2.51600 2.54187 2.57021 2.58189 2.59672 2.59749 2.60414 2.62204 2.62286 2.63795 2.64858 2.65669 2.66219 2.66904 2.69485 2.71565 2.71953 2.76150 2.78006 2.80447 2.80815 2.82745 2.83333 2.83853 2.84279 2.85994 2.87149 2.88155 2.88884 2.89162 2.89956 2.90256 2.90960 2.93549 2.93854 2.96401 2.97218 2.97807 2.98658 2.98916 3.00024 3.00308 3.01263 3.02056 3.03051 3.03336 3.03822 3.05362 3.06790 3.06969 3.08219 3.08340 3.10205 3.10932 3.11526 3.12330 3.14130 3.15294 3.16988 3.17677 3.18498 3.19588 3.20702 3.21686 3.22941 3.23303 3.24235 3.24633 3.26026 3.26560 3.28168 3.28994 3.29893 3.31501 3.32832 3.35011 3.35803 3.36176 3.37739 3.37955 3.38193 3.39676 3.40559 3.40986 3.41965 3.42228 3.43809 3.44593 3.45917 3.46113 3.46954 3.47519 3.49319 3.51934 3.52673 3.54407 3.55028 3.55211 3.56223 3.56596 3.57786 3.58297 3.59334 3.60684 3.61093 3.61731 3.61937 3.63259 3.64208 3.66022 3.66292 3.67012 3.68614 3.69660 3.71109 3.73864 3.74347 3.74603 3.75750 3.76122 3.77410 3.78943 3.80593 3.81907 3.84184 3.85106 3.86025 3.86528 3.88788 3.89688 3.90114 3.90880 3.91412 3.93203 3.93541 3.94241 3.95266 3.96915 3.97529 3.98191 3.99407 4.00994 4.03062 4.03974 4.04755 4.05393 4.06258 4.07105 4.08079 4.09153 4.09984 4.10265 4.11683 4.13067 4.13894 4.15401 4.16472 4.17513 4.17751 4.18770 4.19598 4.20014 4.20778 4.20931 4.22445 4.23400 4.24695 4.26627 4.27324 4.27575 4.29156 4.30312 4.31015 4.32351 4.33035 4.34155 4.35983 4.37529 4.39040 4.41873 4.43325 4.45894 4.49270 4.50921 4.53279 4.54265 4.58191 4.59801 4.60429 4.60942 4.61383 4.61757 4.62798 4.63581 4.64214 4.65556 4.68627 4.69981 4.70777 4.72710 4.74147 4.75776 4.76600 4.79822 4.82852 4.88916 4.91114 4.95731 4.95830 4.97352 4.99223 5.01471 5.03380 5.04992 5.07184 5.08014 5.08983 5.10363 5.10541 5.11847 5.13037 5.15984 5.17804 5.18505 5.18659 5.20126 5.21794 5.23247 5.23715 5.24082 5.25481 5.26834 5.27338 5.28201 5.29062 5.30280 5.31448 5.31810 5.33642 5.34471 5.35098 5.36201 5.37016 5.38717 5.41132 5.44861 5.45400 5.46561 5.51497 5.56801 5.57352 5.59339 5.61523 5.62245 5.62767 5.62954 5.63524 5.65135 5.65275 5.67661 5.69131 5.70301 5.72607 5.76886 5.79105 5.90741 5.93750 6.03783 6.05879 6.09106 6.14485 6.19545 6.26055 6.31241 6.33220 6.37306 6.38098 6.47633 6.48678 6.49980 6.56254 6.58423 6.66194 6.67446 6.81599 6.83772 6.86201 6.87693 6.91708 6.91885 6.92947 6.96346 6.97812 7.01249 7.04411 7.06898 7.07576 7.14894 7.18660 7.19253 7.24963 7.27047 7.29221 7.48155 7.50295 7.56090 7.57377 9.30763 9.58286 9.69220 15.47987 19.82161 23.15008 23.39051 23.43484 23.56006 23.57178 23.69041 23.72615 44.06707 44.09515 44.34180 44.38543 -89.09504 -19.29219 -19.27771 -19.22161 -19.21357 -10.40624 -10.39796 -10.34735 -10.34081 -10.33730 -10.32158 -10.29699 -8.12627 -6.82642 -6.07408 -6.07167 -6.06698 -1.20566 -1.19628 -1.11072 -1.10095 -0.96072 -0.87623 -0.84253 -0.82442 -0.77923 -0.75421 -0.67360 -0.64043 -0.61514 -0.60933 -0.57790 -0.57439 -0.56646 -0.56015 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0.81201 0.82913 0.84196 0.84978 0.85783 0.87165 0.88144 0.89366 0.89562 0.90637 0.91584 0.92504 0.93157 0.93591 0.93850 0.94543 0.95616 0.96632 0.97362 0.98080 0.98555 0.99042 0.99964 1.00667 1.02483 1.03657 1.03713 1.04822 1.05367 1.06705 1.07149 1.08153 1.08752 1.09236 1.10291 1.10739 1.11182 1.12045 1.12678 1.13776 1.14543 1.15782 1.16713 1.18074 1.19377 1.19720 1.20484 1.22144 1.22665 1.23629 1.24533 1.25355 1.26943 1.27565 1.28787 1.30666 1.31680 1.32828 1.34377 1.35785 1.37796 1.39503 1.40227 1.40950 1.41431 1.41601 1.42855 1.43446 1.43751 1.44905 1.46098 1.47230 1.47485 1.48502 1.48510 1.49589 1.50252 1.50452 1.51211 1.51985 1.52314 1.52762 1.53844 1.55393 1.55899 1.56705 1.58254 1.58959 1.59415 1.60848 1.61594 1.61788 1.62501 1.62999 1.64245 1.65204 1.65955 1.66371 1.69079 1.69992 1.70607 1.71419 1.72533 1.74651 1.75474 1.76568 1.77910 1.79360 1.80062 1.80636 1.81530 1.84159 1.86442 1.87705 1.89594 1.90617 1.91748 1.93832 1.95853 1.97221 1.98258 2.00376 2.01005 2.03701 2.05257 2.05648 2.06768 2.07564 2.08804 2.10524 2.11525 2.12450 2.14868 2.16838 2.17730 2.19072 2.20094 2.22066 2.23875 2.24636 2.26190 2.27779 2.28754 2.29744 2.31192 2.33985 2.35615 2.36724 2.39151 2.39339 2.41171 2.41799 2.43845 2.44289 2.47406 2.48775 2.49991 2.51540 2.52133 2.54550 2.57501 2.58358 2.59796 2.60328 2.60727 2.62437 2.62609 2.64011 2.64964 2.65835 2.66569 2.67086 2.69712 2.71844 2.72870 2.76472 2.78184 2.80585 2.81304 2.82929 2.83692 2.84265 2.84364 2.86179 2.87281 2.88356 2.89182 2.89279 2.90146 2.90550 2.91105 2.93813 2.94247 2.96505 2.97354 2.98104 2.98765 2.99073 3.00153 3.00439 3.01376 3.02151 3.03168 3.03575 3.03954 3.05411 3.06917 3.07073 3.08343 3.08513 3.10294 3.11120 3.11765 3.12493 3.14327 3.15457 3.17210 3.17757 3.18670 3.19730 3.20880 3.21917 3.23190 3.23500 3.24395 3.24747 3.26209 3.26806 3.28304 3.29330 3.29988 3.31750 3.33076 3.35118 3.36063 3.36461 3.37858 3.38072 3.38375 3.39901 3.40697 3.41114 3.42084 3.42448 3.44030 3.44913 3.46042 3.46327 3.47129 3.47624 3.49568 3.52320 3.52793 3.54490 3.55091 3.55418 3.56367 3.56684 3.58039 3.58374 3.59410 3.60805 3.61341 3.61813 3.62231 3.63493 3.64569 3.66246 3.66658 3.67102 3.68757 3.69900 3.71460 3.73916 3.74440 3.74904 3.75921 3.76291 3.77599 3.79075 3.80955 3.82122 3.84376 3.85368 3.86236 3.86624 3.88983 3.89717 3.90202 3.90978 3.91484 3.93378 3.93623 3.94363 3.95388 3.97243 3.97813 3.98338 3.99539 4.01095 4.03345 4.04144 4.04869 4.05533 4.06406 4.07139 4.08210 4.09251 4.10114 4.10339 4.11750 4.13179 4.13961 4.15457 4.16570 4.17651 4.17928 4.18840 4.19678 4.20157 4.20858 4.21125 4.22540 4.23458 4.24791 4.26683 4.27458 4.27703 4.29248 4.30419 4.31153 4.32409 4.33185 4.34282 4.36261 4.37927 4.39341 4.42139 4.43421 4.46066 4.49461 4.51166 4.53447 4.54512 4.58400 4.59915 4.60504 4.61090 4.61486 4.61864 4.62888 4.63654 4.64309 4.65621 4.68804 4.70040 4.71125 4.72798 4.74331 4.76071 4.76802 4.80259 4.83297 4.89309 4.91632 4.95840 4.96095 4.97686 4.99599 5.01600 5.03507 5.05284 5.07305 5.08088 5.09142 5.10629 5.10830 5.12058 5.13075 5.16044 5.17893 5.18595 5.18753 5.20357 5.21854 5.23294 5.23729 5.24283 5.25510 5.27013 5.27491 5.28295 5.29204 5.30486 5.31726 5.32010 5.33854 5.34595 5.35133 5.36258 5.37246 5.38949 5.41466 5.44924 5.45537 5.46886 5.51554 5.57236 5.57553 5.59384 5.61624 5.62346 5.62904 5.63017 5.63607 5.65192 5.65324 5.67759 5.69187 5.70434 5.72663 5.77165 5.79321 5.91123 5.93873 6.04836 6.06150 6.09182 6.14603 6.19662 6.26134 6.31308 6.33474 6.37559 6.38347 6.47858 6.49163 6.50364 6.56401 6.58557 6.66690 6.67839 6.81675 6.83847 6.86287 6.87791 6.92036 6.92147 6.93011 6.96351 6.97824 7.01334 7.04546 7.07029 7.07653 7.14929 7.18789 7.19425 7.24978 7.27163 7.29321 7.48201 7.50336 7.56126 7.57407 9.30757 9.58288 9.69224 15.48918 19.82163 23.15857 23.39028 23.43544 23.56000 23.57218 23.69037 23.72618 44.06834 44.09649 44.34193 44.38556 2-A. 7.5876 0.9686 -0.4971 7.6653 -68.6225 -81.6548 -94.1137 0.7418 3.0629 6.1241 12.8411 -0.1911 -12.6500 0.7418 3.0629 6.1241 58.5162 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2025-07-16T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1000.3181063 S2=0.757987 S2-1=0. 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