Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 43 44 214 (5D, 7F) def2SVP 66 66 C1[X(C6H14BO2S)] C1[X(C6H14BO2S)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 146.93900000000002 0 2 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-1.9829,-.7447,1.4685;-.8984,-.5606,1.5034;-2.5254,-.0305,2.1009;-2.2228,-1.7712,1.7746;-2.5772,-.4894,-.2227;-1.3022,-1.3451,-1.1742;-1.4129,-1.0231,-2.2168;-.3164,-1.0678,-.7823;-1.4656,-2.4272,-1.0932;-2.3324,1.3546,-.593;-2.2516,1.5364,-1.7843;-2.9989,2.0173,.1677;.1426,2.1385,.3669;-.2388,3.1248,.0998;1.2253,1.6111,-.2603;1.7038,2.1146,-1.1023;-.2372,1.6924,1.2876;1.7839,.3299,.1536;2.9621,.07,-.4371;1.2681,-.4611,.9263;3.5791,-1.1564,-.1009;3.7815,-1.2161,.9787;2.9434,-2.0109,-.3783;4.5199,-1.1925,-.6622; /usr/local/CompChem/Gaussian/g16/g16 Output=SMe2_BH2_COOMe_TS_2.log chk=SMe2_BH2_COOMe_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 12 1 1 1 32 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 5 5 6 6 6 10 10 13 13 13 15 15 18 18 19 21 21 21 2 3 4 5 17 20 6 10 7 8 9 11 12 14 15 17 16 18 19 20 21 22 23 24 1.1005 1.0974 1.0977 1.8107 2.358 2.2443 1.8064 1.8967 1.0968 1.0966 1.0973 1.2078 1.2092 1.0907 1.3578 1.0913 1.0915 1.4577 1.3434 1.2202 1.4134 1.1 1.1006 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 17 1 1 6 5 5 5 7 7 8 5 5 11 14 14 15 13 13 16 2 15 15 19 18 2 19 19 19 22 22 23 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 10 10 10 13 13 13 15 15 15 17 18 18 18 19 20 21 21 21 21 21 21 3 4 5 4 5 5 17 20 20 6 10 10 7 8 9 8 9 9 11 12 12 15 17 17 16 18 18 13 19 20 20 21 18 22 23 24 23 24 24 111.1016 111.2789 109.2349 109.8689 106.5121 108.6986 115.6738 161.9053 70.3279 101.1605 106.0859 105.4622 106.886 109.0524 108.856 110.8691 110.1599 110.9056 110.3391 109.8042 125.093 121.1308 117.035 120.5584 121.7842 121.0492 117.1586 124.4311 112.4112 125.9884 121.5888 116.4959 126.8456 111.1509 111.1944 106.3475 108.1476 110.0534 109.9504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 4 4 5 5 2 2 3 3 4 4 1 20 1 17 1 1 1 10 10 10 1 1 6 6 14 14 17 17 14 15 13 13 16 16 15 20 15 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 2 2 2 2 2 2 5 5 5 5 5 5 17 17 20 20 6 6 6 6 6 6 10 10 10 10 15 15 15 15 17 17 18 18 18 18 19 19 20 20 21 21 21 17 20 17 20 17 20 6 10 6 10 6 10 13 13 18 18 7 8 9 7 8 9 11 12 11 12 16 18 16 18 2 2 19 20 19 20 21 21 2 2 22 23 24 -45.775 -151.355 -168.5433 85.8767 71.4384 -34.1416 44.2666 -65.5924 164.3424 54.4834 -77.326 172.8151 -100.8253 60.6495 74.8141 -37.9701 -164.85 -44.9363 76.1857 -54.5096 65.4041 -173.4739 156.1866 -62.0778 49.4019 -168.8625 -4.8922 176.1645 -171.6093 9.4473 136.3237 -56.4322 -170.4041 10.8243 10.6054 -168.1662 -179.7357 -0.9026 19.5189 -159.1479 -59.7295 60.8154 -179.5072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 224 A 214 A 360 224 619.6688316003 24 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 80 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02126 0.00045 0.00149 0.00274 0.00388 0.00398 0.00507 0.00631 0.00765 0.01465 0.01818 0.01917 0.02014 0.02158 0.02491 0.03510 0.04265 0.04425 0.04703 0.05417 0.05612 0.05750 0.06850 0.07224 0.07907 0.08227 0.08478 0.08740 0.09162 0.10406 0.11162 0.11489 0.12151 0.13213 0.14133 0.14619 0.15037 0.16916 0.18576 0.18875 0.18922 0.19150 0.19370 0.23637 0.23985 0.24088 0.24925 0.26122 0.30376 0.33712 0.34353 0.34753 0.35161 0.35298 0.35420 0.35484 0.35508 0.35630 0.36128 0.36760 0.37187 0.38043 0.39904 0.49064 0.57436 0.81301 3.543786082e-09 -2.90236391e-08 Linear search 1 2 0.00034328 0.00000012 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.07768 2.07372 2.07690 3.45956 4.27482 4.25122 3.41382 3.54394 2.07187 2.07566 2.07437 2.27593 2.27971 2.06194 2.53761 2.05941 2.06256 2.77513 2.53002 2.29779 2.67381 2.07817 2.07944 2.07072 1.94155 1.94905 1.90240 1.91465 1.85992 1.89345 1.88254 2.77178 1.24098 1.71742 1.91718 1.83206 1.87058 1.90163 1.90170 1.93448 1.92206 1.93197 1.98384 1.96557 2.23232 2.12160 2.04922 2.10909 2.13238 2.10780 2.04096 2.42364 1.95464 2.19812 2.13019 2.03531 2.29893 1.93852 1.93717 1.85562 1.89118 1.92318 1.91835 -0.68420 -2.14464 -2.82982 1.99294 1.36163 -0.09880 0.88216 -1.02590 2.97911 1.07106 -1.24365 3.13149 -2.04228 0.70984 1.23640 -0.34825 -3.07302 -0.97881 1.13073 -1.09645 0.99776 3.10729 1.92459 -1.64641 0.09357 2.80576 -0.02980 -3.10058 -3.08221 0.13019 2.51452 -0.71266 -3.06520 0.09912 0.14361 -2.97525 -3.12413 -0.00425 0.15915 -2.95758 -1.00944 1.09573 -3.10174 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00005 -0.00048 -0.00070 0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00003 0.00001 -0.00000 0.00002 -0.00022 0.00014 0.00011 -0.00002 -0.00004 -0.00003 -0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00013 -0.00003 -0.00008 0.00002 0.00005 -0.00009 0.00002 -0.00005 0.00003 -0.00020 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00042 0.00069 0.00041 0.00067 0.00043 0.00070 -0.00010 -0.00005 -0.00006 -0.00001 -0.00004 0.00001 0.00034 0.00051 -0.00052 -0.00014 -0.00024 -0.00029 -0.00025 -0.00030 -0.00035 -0.00031 -0.00033 -0.00083 -0.00029 -0.00079 -0.00009 -0.00010 0.00012 0.00012 -0.00033 -0.00053 0.00024 0.00022 0.00024 0.00022 0.00002 0.00004 -0.00013 -0.00014 0.00007 0.00007 0.00006 0.00001 -0.00000 0.00000 -0.00005 -0.00048 -0.00070 0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00003 0.00001 -0.00000 0.00002 -0.00022 0.00014 0.00011 -0.00002 -0.00004 -0.00003 -0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00013 -0.00003 -0.00008 0.00002 0.00005 -0.00009 0.00002 -0.00005 0.00003 -0.00020 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00042 0.00069 0.00041 0.00067 0.00043 0.00070 -0.00010 -0.00005 -0.00006 -0.00001 -0.00004 0.00001 0.00034 0.00051 -0.00052 -0.00014 -0.00024 -0.00029 -0.00025 -0.00030 -0.00035 -0.00031 -0.00033 -0.00083 -0.00029 -0.00079 -0.00009 -0.00010 0.00012 0.00012 -0.00033 -0.00053 0.00024 0.00022 0.00024 0.00022 0.00002 0.00004 -0.00013 -0.00014 0.00007 0.00007 0.00006 2.07768 2.07372 2.07690 3.45951 4.27434 4.25052 3.41384 3.54400 2.07187 2.07567 2.07437 2.27594 2.27971 2.06194 2.53763 2.05940 2.06256 2.77512 2.53002 2.29781 2.67381 2.07816 2.07944 2.07072 1.94160 1.94901 1.90237 1.91465 1.85992 1.89347 1.88231 2.77192 1.24109 1.71741 1.91714 1.83204 1.87058 1.90160 1.90172 1.93445 1.92206 1.93201 1.98371 1.96554 2.23224 2.12162 2.04927 2.10900 2.13240 2.10775 2.04099 2.42344 1.95467 2.19810 2.13019 2.03531 2.29889 1.93852 1.93717 1.85562 1.89118 1.92318 1.91835 -0.68378 -2.14394 -2.82941 1.99361 1.36207 -0.09810 0.88205 -1.02595 2.97905 1.07105 -1.24369 3.13149 -2.04194 0.71035 1.23588 -0.34839 -3.07326 -0.97910 1.13048 -1.09675 0.99741 3.10699 1.92426 -1.64725 0.09329 2.80497 -0.02989 -3.10068 -3.08209 0.13030 2.51420 -0.71319 -3.06496 0.09934 0.14385 -2.97503 -3.12411 -0.00421 0.15902 -2.95773 -1.00937 1.09580 -3.10167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001612 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.273905e-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 1 1 1 1 2 2 5 5 6 6 6 10 10 13 13 13 15 15 18 18 19 21 21 21 2 3 4 5 17 20 6 10 7 8 9 11 12 14 15 17 16 18 19 20 21 22 23 24 1.0995 1.0974 1.099 1.8307 2.2621 2.2496 1.8065 1.8754 1.0964 1.0984 1.0977 1.2044 1.2064 1.0911 1.3428 1.0898 1.0915 1.4685 1.3388 1.2159 1.4149 1.0997 1.1004 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 17 1 1 6 5 5 5 7 7 8 5 5 11 14 14 15 13 13 16 2 15 15 19 18 2 19 19 19 22 22 23 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 10 10 10 13 13 13 15 15 15 17 18 18 18 19 20 21 21 21 21 21 21 3 4 5 4 5 5 17 20 20 6 10 10 7 8 9 8 9 9 11 12 12 15 17 17 16 18 18 13 19 20 20 21 18 22 23 24 23 24 24 111.2428 111.6723 108.9996 109.7012 106.5658 108.4869 107.8614 158.8116 71.1028 98.4011 109.8465 104.9693 107.1766 108.9553 108.9592 110.8378 110.1259 110.6937 113.6657 112.6189 127.9026 121.5587 117.4115 120.842 122.1765 120.7678 116.9385 138.8645 111.9928 125.9432 122.0508 116.6145 131.7187 111.0691 110.9917 106.3191 108.3566 110.1902 109.9133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 3 4 4 5 5 2 2 3 3 4 4 1 20 1 17 1 1 1 10 10 10 1 1 6 6 14 14 17 17 14 15 13 13 16 16 15 20 15 19 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 2 2 2 2 2 2 5 5 5 5 5 5 17 17 20 20 6 6 6 6 6 6 10 10 10 10 15 15 15 15 17 17 18 18 18 18 19 19 20 20 21 21 17 20 17 20 17 20 6 10 6 10 6 10 13 13 18 18 7 8 9 7 8 9 11 12 11 12 16 18 16 18 2 2 19 20 19 20 21 21 2 2 22 23 -39.202 -122.8786 -162.1365 114.1869 78.0159 -5.6607 50.5438 -58.7795 170.6903 61.3671 -71.2557 179.4211 -117.014 40.6707 70.8407 -19.9535 -176.0711 -56.0816 64.7858 -62.8221 57.1674 178.0348 110.2707 -94.3325 5.3613 160.7581 -1.7073 -177.6503 -176.5978 7.4592 144.0716 -40.8323 -175.623 5.6792 8.2285 -170.4693 -178.9994 -0.2433 9.1184 -169.457 -57.8365 62.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0147161357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.93900000000002 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-1.9829,-.7447,1.4685;-.8985,-.5606,1.5034;-2.5254,-.0305,2.1009;-2.2228,-1.7712,1.7746;-2.5772,-.4894,-.2227;-1.3022,-1.3451,-1.1742;-1.4129,-1.0231,-2.2168;-.3164,-1.0678,-.7823;-1.4656,-2.4272,-1.0932;-2.3324,1.3546,-.593;-2.2516,1.5364,-1.7843;-2.9989,2.0173,.1677;.1427,2.1385,.3669;-.2388,3.1248,.0998;1.2253,1.6111,-.2603;1.7038,2.1146,-1.1023;-.2372,1.6924,1.2876;1.7839,.3299,.1536;2.9621,.07,-.4371;1.2681,-.4611,.9263;3.5791,-1.1564,-.1009;3.7815,-1.2161,.9787;2.9434,-2.0109,-.3783;4.5199,-1.1925,-.6622; 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1.6051218 0.5743262 0.4967129 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= 224 224 224 224 224 MxSgAt= 24 MxSgA2= 24. 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= 224 224 224 224 224 MxSgAt= 24 MxSgA2= 24. 1 0.7686 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7209 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076131757. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.98D-14 1.33D-09 XBig12= 1.77D-01 7.19D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.98D-14 1.33D-09 XBig12= 6.52D-03 2.42D-02. 69 vectors produced by pass 2 Test12= 1.98D-14 1.33D-09 XBig12= 1.60D-04 2.62D-03. 69 vectors produced by pass 3 Test12= 1.98D-14 1.33D-09 XBig12= 2.04D-06 2.54D-04. 69 vectors produced by pass 4 Test12= 1.98D-14 1.33D-09 XBig12= 2.68D-08 2.87D-05. 69 vectors produced by pass 5 Test12= 1.98D-14 1.33D-09 XBig12= 3.27D-10 2.46D-06. 69 vectors produced by pass 6 Test12= 1.98D-14 1.33D-09 XBig12= 2.92D-12 2.00D-07. 39 vectors produced by pass 7 Test12= 1.98D-14 1.33D-09 XBig12= 2.76D-14 2.14D-08. 1 vectors produced by pass 8 Test12= 1.98D-14 1.33D-09 XBig12= 2.26D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 523 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 149.487 -7.231 117.640 -4.310 -4.578 108.770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H H S C H H H B H H C H C H H C O O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.03869 -0.00028 -0.00039 -0.00027 0.00660 0.01974 -0.00032 -0.00015 -0.00044 0.15050 -0.00658 -0.00512 -0.00998 0.00279 0.03976 -0.00352 0.00408 -0.01036 0.00651 0.01615 -0.00100 0.00053 0.00056 -0.00001 43.49574 -1.25999 -1.72159 -1.22227 2.26770 22.19234 -1.41092 -0.67247 -1.95805 215.87349 -29.42955 -22.88888 -11.21608 12.45427 44.69592 -15.74658 18.23835 -11.65131 -3.94434 -9.79271 -1.12797 2.36646 2.50505 -0.02426 15.52036 -0.44960 -0.61431 -0.43614 0.80917 7.91878 -0.50345 -0.23995 -0.69868 77.02903 -10.50120 -8.16732 -4.00218 4.44399 15.94862 -5.61877 6.50790 -4.15748 -1.40744 -3.49428 -0.40249 0.84441 0.89387 -0.00866 14.50862 -0.42029 -0.57426 -0.40771 0.75642 7.40257 -0.47063 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0.445 -0.242 -0.174 0.416 22 H 1 0.1076 -0.0362 0.9935 0.7832 0.6186 -0.0623 -0.6124 0.7849 0.0949 -0.0014 -9.0E-4 0.0023 -0.746 -0.476 1.222 -0.266 -0.17 0.436 -0.249 -0.159 0.408 23 H 1 9.17443620e-02 -1.35470356e+00 7.03368376e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 1 1 1 16 6 1 1 1 5 1 1 6 1 6 1 1 6 8 8 6 1 1 1 -0.000002391 0.000006875 -0.000003504 0.000000768 -0.000004104 0.000000673 -0.000000674 -0.000003214 0.000001301 0.000002538 -0.000000132 0.000002177 -0.000000147 0.000000885 0.000002297 0.000002280 -0.000004410 -0.000008697 -0.000001727 0.000001683 0.000003400 0.000000778 -0.000000375 0.000003448 0.000000769 0.000001195 0.000003761 0.006531123 0.002073170 0.002542389 -0.000002734 -0.000000950 -0.000002007 -0.000014816 -0.000000704 -0.000011406 -0.006504174 -0.002066996 -0.002532509 0.000000318 -0.000005068 -0.000006264 -0.000018393 0.000002586 0.000008558 -0.000001814 -0.000000393 0.000000044 0.000010432 -0.000002690 -0.000001008 0.000014648 0.000013036 -0.000014901 -0.000012690 0.000000346 0.000006045 -0.000008946 -0.000008369 0.000006023 0.000004219 -0.000004691 0.000002959 -0.000000511 0.000001079 -0.000000726 -0.000000281 0.000002787 -0.000000936 0.000001426 -0.000001544 -0.000001117 0.006531123 0.001215696 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7641 0.7595 0.7584 0.7595 0.7561 0.7554 0.7549 0.7545 0.7621 0.7654 0.7702 0.7701 0.7701 0.7702 0.7691 0.7696 0.7718 0.7712 0.7712 0.7711 0.7710 0.7708 0.7706 0.7680 0.7636 0.7609 0.7600 0.7624 0.7588 0.7602 0.7555 0.7557 0.7546 0.7555 0.7555 0.7558 0.7571 0.7571 0.7586 0.7583 0.7588 0.7602 0.7631 0.7607 0.7599 0.7622 0.7598 0.7629 0.7607 0.7600 0.7606 0.7635 0.7604 0.7609 0.7601 0.7618 0.7618 0.7608 0.7606 0.7599 0.7593 0.7592 0.7602 0.7586 0.7600 0.7600 0.7607 0.7607 0.7602 0.7603 0.7605 0.7606 0.7605 0.7606 0.7606 0.7606 0.7605 0.7605 open 1 1 1 -809.909537698529 -809.909538165756 -0.000000467227 -809.909538206332 -0.000000040576 -809.909538209493 -0.000000003161 -809.909538210546 -0.000000001053 -809.909538210789 -0.000000000243 -809.909538210860 -0.000000000071 -809.909538210874 -0.000000000014 -809.909538210891 -0.000000000017 -809.909538210902 -0.000000000010 -809.909538210903 -0.000000000001 -809.909538211 11 0.7605 8.046294309835e+02 -3.136694316332e+03 9.055812949910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572757836 LenY= 1572707219 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. 0.7605 (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 C H H H S C H H H B H H C H C H H C O O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.11354 -0.00074 -0.00079 0.00069 -0.00635 0.00248 -0.00016 -0.00035 0.00047 0.11170 -0.01044 -0.00701 0.00631 0.00126 0.02344 -0.00194 0.00296 -0.00573 0.00319 0.00820 -0.00056 0.00026 0.00031 -0.00000 127.64315 -3.29071 -3.54029 3.07562 -2.17942 2.79168 -0.70744 -1.58213 2.09007 160.21883 -46.68597 -31.34720 7.08958 5.65282 26.34578 -8.69225 13.21112 -6.43982 -1.93510 -4.97291 -0.63318 1.17072 1.38572 -0.00797 45.54625 -1.17421 -1.26326 1.09746 -0.77767 0.99614 -0.25243 -0.56454 0.74579 57.17006 -16.65872 -11.18546 2.52974 2.01707 9.40083 -3.10161 4.71406 -2.29789 -0.69049 -1.77446 -0.22593 0.41774 0.49446 -0.00284 42.57717 -1.09766 -1.18091 1.02592 -0.72698 0.93120 -0.23598 -0.52774 0.69717 53.44325 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1 -0.0735 0.9412 -0.3299 0.7684 -0.1574 -0.6204 0.6358 0.2991 0.7116 -0.1876 -0.185 0.3726 -32.119 -31.677 63.796 -11.461 -11.303 22.764 -10.714 -10.566 21.28 10 B 11 -0.0722 0.9251 -0.3727 0.846 0.2547 0.4684 -0.5283 0.2815 0.801 -0.0362 0.0026 0.0336 -19.322 1.39 17.933 -6.895 0.496 6.399 -6.445 0.464 5.982 11 H 1 -0.6127 -0.3997 0.6818 0.5382 0.4207 0.7303 -0.5787 0.8144 -0.0427 -0.0358 0.0034 0.0324 -19.114 1.834 17.28 -6.82 0.654 6.166 -6.376 0.612 5.764 12 H 1 0.6609 0.4004 0.6347 -0.2287 0.913 -0.3378 0.7148 -0.0781 -0.695 -0.074 0.0299 0.0441 -9.928 4.016 5.911 -3.543 1.433 2.109 -3.312 1.34 1.972 13 C 13 -0.4914 0.8202 -0.2928 -0.3569 0.117 0.9268 0.7945 0.5599 0.2352 -0.0061 -0.0017 0.0078 -3.253 -0.887 4.14 -1.161 -0.317 1.477 -1.085 -0.296 1.381 14 H 1 -0.6207 0.7773 0.1031 -0.5423 -0.5205 0.6595 0.5662 0.3534 0.7446 -0.0791 -0.0753 0.1544 -10.617 -10.108 20.725 -3.788 -3.607 7.395 -3.541 -3.372 6.913 15 C 13 -0.5523 0.82 0.1506 0.5013 0.1823 0.8459 0.6661 0.5426 -0.5117 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1 -0.0869 -0.1554 0.984 0.742 0.649 0.168 -0.6647 0.7448 0.059 -0.0011 -7.0E-4 0.0018 -0.588 -0.361 0.949 -0.21 -0.129 0.339 -0.196 -0.121 0.317 23 H 1 PT25521.700S 2025-07-15T18:28:14.000 -89.06793 -19.30098 -19.24178 -10.42297 -10.35522 -10.33744 -10.33114 -10.31243 -10.29802 -8.11560 -6.82286 -6.06909 -6.06675 -6.06159 -1.20224 -1.10397 -0.93999 -0.88150 -0.82152 -0.81370 -0.73544 -0.70827 -0.64263 -0.59967 -0.59020 -0.57743 -0.57216 -0.55060 -0.53366 -0.52768 -0.52050 -0.50829 -0.49732 -0.48743 -0.47181 -0.45996 -0.44105 -0.43737 -0.39793 -0.39065 -0.37195 -0.36313 -0.35534 -0.19920 0.02815 0.10332 0.12989 0.13861 0.15138 0.16527 0.16907 0.17676 0.18202 0.19686 0.20046 0.20985 0.21146 0.21490 0.21925 0.24654 0.24822 0.25684 0.27230 0.30413 0.34427 0.34640 0.37862 0.38177 0.39376 0.40319 0.41274 0.44229 0.47203 0.49440 0.50044 0.52634 0.53190 0.54468 0.56121 0.56659 0.58128 0.58680 0.61895 0.63076 0.66281 0.67442 0.69030 0.70807 0.71247 0.71904 0.72463 0.73049 0.73124 0.73814 0.74267 0.74921 0.75229 0.76611 0.77371 0.77886 0.78616 0.80299 0.80485 0.82888 0.83142 0.84521 0.84754 0.87308 0.87888 0.89124 0.90139 0.93360 0.97173 1.00698 1.02860 1.08395 1.11043 1.12202 1.13864 1.15722 1.16618 1.19602 1.19704 1.25701 1.26738 1.30131 1.32141 1.33642 1.34463 1.35793 1.36643 1.40253 1.41313 1.43508 1.44986 1.46611 1.51278 1.52902 1.58692 1.59367 1.59531 1.59596 1.63997 1.66907 1.70471 1.74097 1.79079 1.79153 1.80994 1.81530 1.82579 1.83307 1.84604 1.85638 1.87072 1.88575 1.89247 1.92055 1.93577 1.94825 1.96211 1.96864 1.97613 2.01026 2.01612 2.03377 2.04765 2.05918 2.06973 2.09213 2.10077 2.14037 2.14342 2.17735 2.23785 2.26172 2.26747 2.29590 2.32870 2.39203 2.44473 2.45591 2.48113 2.49278 2.49836 2.50688 2.53370 2.55484 2.60111 2.67571 2.70986 2.72695 2.74187 2.76491 2.77938 2.80463 2.81750 2.87422 2.88723 2.95238 2.96997 2.97805 2.98906 2.99607 3.01090 3.05997 3.07513 3.16380 3.21196 3.30558 3.38254 3.55026 3.74675 3.79991 -89.06806 -19.30072 -19.24132 -10.42294 -10.35524 -10.33738 -10.32929 -10.31310 -10.29635 -8.11568 -6.81714 -6.06919 -6.06703 -6.06158 -1.20160 -1.10308 -0.93714 -0.87919 -0.82163 -0.81130 -0.73121 -0.70690 -0.64199 -0.59721 -0.58219 -0.57505 -0.56939 -0.54965 -0.53078 -0.52642 -0.51113 -0.50722 -0.49634 -0.48496 -0.46938 -0.45933 -0.43873 -0.43087 -0.39133 -0.38811 -0.36839 -0.36029 -0.34916 0.01502 0.05487 0.11200 0.13175 0.14902 0.15218 0.16916 0.17280 0.17813 0.18290 0.19910 0.20639 0.21055 0.21305 0.21657 0.22016 0.24850 0.25582 0.25723 0.27638 0.30755 0.34536 0.34835 0.38108 0.38304 0.39695 0.40443 0.41357 0.44319 0.47766 0.50395 0.51294 0.52723 0.53452 0.55319 0.56299 0.56780 0.58193 0.58945 0.62104 0.63154 0.66484 0.67603 0.69425 0.70983 0.71330 0.71947 0.72751 0.73074 0.73384 0.73889 0.74355 0.74941 0.75353 0.76760 0.77628 0.77966 0.78845 0.80609 0.80873 0.82984 0.83866 0.84692 0.85065 0.87491 0.88128 0.89564 0.90310 0.93446 0.97359 1.01094 1.03207 1.09086 1.12223 1.12394 1.14517 1.15795 1.16891 1.19740 1.20143 1.26414 1.27753 1.30969 1.32434 1.33877 1.34544 1.35956 1.36796 1.40633 1.41769 1.43811 1.45638 1.47058 1.52522 1.54313 1.58700 1.59419 1.59590 1.60563 1.64107 1.66983 1.70537 1.74127 1.79169 1.79273 1.81016 1.81565 1.82706 1.83439 1.84706 1.85701 1.87255 1.88935 1.89500 1.92084 1.93961 1.95559 1.96310 1.96960 1.97651 2.01108 2.02013 2.03713 2.05054 2.06402 2.07255 2.09534 2.10143 2.14083 2.14623 2.17854 2.23845 2.26433 2.26764 2.29625 2.33028 2.39208 2.44568 2.45620 2.48252 2.49402 2.49911 2.50864 2.53514 2.55614 2.60326 2.68329 2.71568 2.72879 2.74211 2.76634 2.78061 2.80519 2.81870 2.87506 2.88754 2.95346 2.97049 2.97909 2.98995 2.99716 3.01245 3.06015 3.07584 3.16419 3.21260 3.30697 3.38316 3.55063 3.74720 3.80051 2-A. 2.56908868e-01 -1.17056511e+00 6.02027478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6530 -2.9753 1.5302 3.4088 -67.4654 -65.1657 -71.8877 2.2984 -6.4804 4.4215 0.7076 3.0072 -3.7148 2.2984 -6.4804 4.4215 54.3028 -18.9867 16.6475 14.2742 -35.1303 17.7132 6.5363 -11.6942 2.8765 -8.3057 -2083.1192 -707.4932 -361.8481 -37.6939 -52.1054 25.5038 9.2415 -34.5929 22.1740 -450.8201 -407.1470 -185.1733 17.7178 -24.5540 17.8043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -809.9095382 0.760543 0. 0.75007 6.912E-9 3.879E-6 -0.00036,1.3482729,-1.347913,2.5094164,-4.7742355,3.533223 C01 [X(C6H14B1O2S1)] 0.3707628 -1.2325283 0.376923 -0.000002681 0.000008618 0.000002124 0.000008023 -0.000000711 -0.000006649 -0.000003929 -0.000000315 -0.000002442 0.000004505 -0.000001438 0.000000003 0.000001243 0.000007267 0.000000191 -0.000002840 -0.000007043 0.000004511 0.000000682 0.000000324 0.000000045 0.000005462 0.000005609 -0.000001721 -0.000001556 -0.000000171 -0.000000513 -0.000002652 0.000001769 0.000003257 0.000001096 -0.000002963 0.000001516 -0.000003062 -0.000003011 -0.000004572 -0.000006177 0.000002665 0.000004762 0.000004816 0.000001587 0.000003991 0.000001682 -0.000000807 -0.000007857 -0.000000462 -0.000000591 -0.000001361 0.000003188 -0.000007525 -0.000000534 0.000002064 0.000002053 -0.000004173 0.000005978 0.000000331 0.000005458 -0.000014035 -0.000004839 0.000003612 -0.000001029 0.000000370 -0.000000498 0.000000397 -0.000000264 0.000000431 -0.000000500 -0.000000355 0.000000456 -0.000000213 -0.000000560 -0.000000038 146.93900000000002 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-2.0235,-.6641,1.4927;-.9254,-.6095,1.5043;-2.4681,.1438,2.0876;-2.3854,-1.6355,1.8579;-2.6136,-.4332,-.2248;-1.5552,-1.6532,-1.0339;-1.7464,-1.5841,-2.1113;-.5057,-1.4211,-.8076;-1.8191,-2.6536,-.6669;-2.0311,1.2244,-.8808;-1.1911,1.1364,-1.7393;-2.8521,2.096,-.7337;.1981,2.2423,.7145;-.1724,3.2646,.6241;1.3277,1.8476,.105;1.9112,2.5182,-.5283;-.338,1.5719,1.386;1.7833,.4546,.1964;2.9715,.2759,-.3942;1.1759,-.4626,.7144;3.4938,-1.039,-.3827;3.5979,-1.4141,.6458;2.8397,-1.7279,-.9382;4.4754,-.9847,-.8666; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 66 C1[X(C6H14BO2S)] 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 0 146.93900000000002 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-2.0235,-.6641,1.4927;-.9254,-.6095,1.5043;-2.4681,.1438,2.0876;-2.3854,-1.6355,1.8579;-2.6136,-.4332,-.2248;-1.5552,-1.6532,-1.0339;-1.7464,-1.5841,-2.1113;-.5057,-1.4211,-.8076;-1.8191,-2.6536,-.6669;-2.0311,1.2244,-.8808;-1.1911,1.1364,-1.7393;-2.8521,2.096,-.7337;.1981,2.2423,.7145;-.1724,3.2646,.6241;1.3277,1.8476,.105;1.9112,2.5182,-.5283;-.338,1.5719,1.386;1.7833,.4546,.1964;2.9715,.2759,-.3942;1.1759,-.4626,.7144;3.4938,-1.039,-.3827;3.5979,-1.4141,.6458;2.8397,-1.7279,-.9382;4.4754,-.9847,-.8666; 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 12 1 1 1 32 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_COOMe_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 1 1 1 1 2 2 5 5 6 6 6 10 10 13 13 13 15 15 18 18 19 21 21 21 2 3 4 5 17 20 6 10 7 8 9 11 12 14 15 17 16 18 19 20 21 22 23 24 1.0995 1.0974 1.099 1.8307 2.2621 2.2496 1.8065 1.8754 1.0964 1.0984 1.0977 1.2044 1.2064 1.0911 1.3428 1.0898 1.0915 1.4685 1.3388 1.2159 1.4149 1.0997 1.1004 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 17 1 1 6 5 5 5 7 7 8 5 5 11 14 14 15 13 13 16 2 15 15 19 18 2 19 19 19 22 22 23 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 10 10 10 13 13 13 15 15 15 17 18 18 18 19 20 21 21 21 21 21 21 3 4 5 4 5 5 17 20 20 6 10 10 7 8 9 8 9 9 11 12 12 15 17 17 16 18 18 13 19 20 20 21 18 22 23 24 23 24 24 111.2428 111.6723 108.9996 109.7012 106.5658 108.4869 107.8614 158.8116 71.1028 98.4011 109.8465 104.9693 107.1766 108.9553 108.9592 110.8378 110.1259 110.6937 113.6657 112.6189 127.9026 121.5587 117.4115 120.842 122.1765 120.7678 116.9385 138.8645 111.9928 125.9432 122.0508 116.6145 131.7187 111.0691 110.9917 106.3191 108.3566 110.1902 109.9133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 4 4 5 5 2 2 3 3 4 4 1 20 1 17 1 1 1 10 10 10 1 1 6 6 14 14 17 17 14 15 13 13 16 16 15 20 15 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 2 2 2 2 2 2 5 5 5 5 5 5 17 17 20 20 6 6 6 6 6 6 10 10 10 10 15 15 15 15 17 17 18 18 18 18 19 19 20 20 21 21 21 17 20 17 20 17 20 6 10 6 10 6 10 13 13 18 18 7 8 9 7 8 9 11 12 11 12 16 18 16 18 2 2 19 20 19 20 21 21 2 2 22 23 24 -39.202 -122.8786 -162.1365 114.1869 78.0159 -5.6607 50.5438 -58.7795 170.6903 61.3671 -71.2557 179.4211 -117.014 40.6707 70.8407 -19.9535 -176.0711 -56.0816 64.7858 -62.8221 57.1674 178.0348 110.2707 -94.3325 5.3613 160.7581 -1.7073 -177.6503 -176.5978 7.4592 144.0716 -40.8323 -175.623 5.6792 8.2285 -170.4693 -178.9994 -0.2433 9.1184 -169.457 -57.8365 62.7809 -177.7165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02369 0.00040 0.00115 0.00260 0.00285 0.00295 0.00366 0.00414 0.00480 0.01007 0.01289 0.01627 0.01908 0.02006 0.02099 0.02754 0.03342 0.04309 0.04573 0.04873 0.05617 0.05665 0.05748 0.06559 0.06886 0.08226 0.08472 0.09052 0.09505 0.10386 0.10552 0.11504 0.11756 0.12493 0.12695 0.13424 0.14386 0.15342 0.17634 0.18834 0.18906 0.19154 0.19727 0.22291 0.24256 0.24374 0.24713 0.25943 0.30735 0.33797 0.34420 0.34801 0.34957 0.35096 0.35227 0.35322 0.35446 0.35599 0.35712 0.36779 0.37052 0.37699 0.39786 0.49401 0.57653 0.83563 D23 D25 R5 A7 A28 1 -0.45977 -0.42973 0.23673 0.23024 0.21364 D30 D32 D15 D5 D3 Angle between quadratic step and forces= 73.43 degrees. 1 2 0.00039824 0.00000031 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.07768 2.07372 2.07690 3.45956 4.27482 4.25122 3.41382 3.54394 2.07187 2.07566 2.07437 2.27593 2.27971 2.06194 2.53761 2.05941 2.06256 2.77513 2.53002 2.29779 2.67381 2.07817 2.07944 2.07072 1.94155 1.94905 1.90240 1.91465 1.85992 1.89345 1.88254 2.77178 1.24098 1.71742 1.91718 1.83206 1.87058 1.90163 1.90170 1.93448 1.92206 1.93197 1.98384 1.96557 2.23232 2.12160 2.04922 2.10909 2.13238 2.10780 2.04096 2.42364 1.95464 2.19812 2.13019 2.03531 2.29893 1.93852 1.93717 1.85562 1.89118 1.92318 1.91835 -0.68420 -2.14464 -2.82982 1.99294 1.36163 -0.09880 0.88216 -1.02590 2.97911 1.07106 -1.24365 3.13149 -2.04228 0.70984 1.23640 -0.34825 -3.07302 -0.97881 1.13073 -1.09645 0.99776 3.10729 1.92459 -1.64641 0.09357 2.80576 -0.02980 -3.10058 -3.08221 0.13019 2.51452 -0.71266 -3.06520 0.09912 0.14361 -2.97525 -3.12413 -0.00425 0.15915 -2.95758 -1.00944 1.09573 -3.10174 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00008 -0.00184 -0.00084 0.00002 0.00011 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00011 -0.00007 -0.00008 0.00002 0.00002 0.00001 0.00010 -0.00014 0.00036 -0.00002 -0.00008 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00004 -0.00016 -0.00009 -0.00013 0.00001 0.00005 -0.00008 0.00003 -0.00006 0.00004 0.00006 0.00004 -0.00004 -0.00000 0.00000 -0.00019 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00026 -0.00098 0.00021 -0.00103 0.00029 -0.00095 0.00010 0.00011 0.00019 0.00020 0.00023 0.00024 0.00020 0.00004 0.00192 0.00068 -0.00021 -0.00024 -0.00021 -0.00031 -0.00033 -0.00030 -0.00012 -0.00090 -0.00007 -0.00085 -0.00014 -0.00027 0.00017 0.00003 0.00004 -0.00026 0.00058 0.00052 0.00046 0.00039 0.00003 0.00009 -0.00107 -0.00114 -0.00033 -0.00033 -0.00032 0.00001 -0.00000 0.00000 -0.00008 -0.00184 -0.00084 0.00002 0.00011 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00011 -0.00007 -0.00008 0.00002 0.00002 0.00001 0.00010 -0.00014 0.00036 -0.00002 -0.00008 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00004 -0.00016 -0.00009 -0.00013 0.00001 0.00005 -0.00008 0.00003 -0.00006 0.00004 0.00006 0.00004 -0.00004 -0.00000 0.00000 -0.00019 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00026 -0.00098 0.00021 -0.00103 0.00029 -0.00095 0.00010 0.00011 0.00019 0.00020 0.00023 0.00024 0.00020 0.00004 0.00192 0.00068 -0.00021 -0.00024 -0.00021 -0.00031 -0.00033 -0.00030 -0.00012 -0.00090 -0.00007 -0.00085 -0.00014 -0.00027 0.00017 0.00003 0.00004 -0.00026 0.00058 0.00052 0.00046 0.00039 0.00003 0.00009 -0.00107 -0.00114 -0.00033 -0.00033 -0.00032 2.07769 2.07371 2.07690 3.45949 4.27298 4.25038 3.41384 3.54406 2.07187 2.07567 2.07437 2.27594 2.27971 2.06194 2.53765 2.05941 2.06256 2.77510 2.53001 2.29782 2.67381 2.07817 2.07944 2.07072 1.94166 1.94898 1.90232 1.91467 1.85994 1.89346 1.88264 2.77164 1.24133 1.71740 1.91710 1.83208 1.87058 1.90160 1.90170 1.93448 1.92206 1.93201 1.98368 1.96548 2.23220 2.12161 2.04927 2.10901 2.13241 2.10773 2.04100 2.42371 1.95469 2.19809 2.13018 2.03531 2.29874 1.93852 1.93718 1.85562 1.89118 1.92317 1.91836 -0.68394 -2.14561 -2.82961 1.99190 1.36193 -0.09975 0.88225 -1.02578 2.97930 1.07126 -1.24342 3.13173 -2.04208 0.70988 1.23832 -0.34758 -3.07323 -0.97905 1.13052 -1.09676 0.99743 3.10699 1.92447 -1.64731 0.09350 2.80491 -0.02994 -3.10086 -3.08205 0.13022 2.51456 -0.71292 -3.06462 0.09964 0.14407 -2.97486 -3.12410 -0.00416 0.15808 -2.95872 -1.00977 1.09540 -3.10206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001708 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.458304e-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 1 1 1 1 2 2 5 5 6 6 6 10 10 13 13 13 15 15 18 18 19 21 21 21 2 3 4 5 17 20 6 10 7 8 9 11 12 14 15 17 16 18 19 20 21 22 23 24 1.0995 1.0974 1.099 1.8307 2.2621 2.2496 1.8065 1.8754 1.0964 1.0984 1.0977 1.2044 1.2064 1.0911 1.3428 1.0898 1.0915 1.4685 1.3388 1.2159 1.4149 1.0997 1.1004 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 17 1 1 6 5 5 5 7 7 8 5 5 11 14 14 15 13 13 16 2 15 15 19 18 2 19 19 19 22 22 23 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 10 10 10 13 13 13 15 15 15 17 18 18 18 19 20 21 21 21 21 21 21 3 4 5 4 5 5 17 20 20 6 10 10 7 8 9 8 9 9 11 12 12 15 17 17 16 18 18 13 19 20 20 21 18 22 23 24 23 24 24 111.2428 111.6723 108.9996 109.7012 106.5658 108.4869 107.8614 158.8116 71.1028 98.4011 109.8465 104.9693 107.1766 108.9553 108.9592 110.8378 110.1259 110.6937 113.6657 112.6189 127.9026 121.5587 117.4115 120.842 122.1765 120.7678 116.9385 138.8645 111.9928 125.9432 122.0508 116.6145 131.7187 111.0691 110.9917 106.3191 108.3566 110.1902 109.9133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 3 4 4 5 5 2 2 3 3 4 4 1 20 1 17 1 1 1 10 10 10 1 1 6 6 14 14 17 17 14 15 13 13 16 16 15 20 15 19 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 2 2 2 2 2 2 5 5 5 5 5 5 17 17 20 20 6 6 6 6 6 6 10 10 10 10 15 15 15 15 17 17 18 18 18 18 19 19 20 20 21 21 17 20 17 20 17 20 6 10 6 10 6 10 13 13 18 18 7 8 9 7 8 9 11 12 11 12 16 18 16 18 2 2 19 20 19 20 21 21 2 2 22 23 -39.202 -122.8786 -162.1365 114.1869 78.0159 -5.6607 50.5438 -58.7795 170.6903 61.3671 -71.2557 179.4211 -117.014 40.6707 70.8407 -19.9535 -176.0711 -56.0816 64.7858 -62.8221 57.1674 178.0348 110.2707 -94.3325 5.3613 160.7581 -1.7073 -177.6503 -176.5978 7.4592 144.0716 -40.8323 -175.623 5.6792 8.2285 -170.4693 -178.9994 -0.2433 9.1184 -169.457 -57.8365 62.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 224 A 214 A 214 360 224 44 43 616.5884991342 24 24 24 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 -0.0144469881 0.000000 1.099460 0.000000 1.097364 1.813092 0.000000 1.099047 1.819121 1.795904 0.000000 1.830722 2.423002 2.387745 2.415665 0.000000 2.753440 2.815762 3.715687 3.008669 1.806516 0.000000 3.729850 3.833553 4.597471 4.020617 2.373900 1.096387 0.000000 2.858002 2.485946 3.831713 3.268649 2.399804 1.098391 1.807012 0.000000 2.943434 3.113074 3.979159 2.780655 2.399379 1.097709 1.798680 1.806532 0.000000 3.033114 3.205303 3.189010 3.975497 1.875373 2.920740 3.079396 3.054681 3.889637 0.000000 3.792183 3.693185 4.154670 4.695701 2.603991 2.900386 2.801351 2.806932 3.988510 1.204370 0.000000 3.641677 4.005021 3.452326 4.567094 2.590866 3.978569 4.082073 4.228634 4.861093 1.206371 2.165861 0.000000 3.740048 3.165181 3.660257 4.797766 3.993270 4.615859 5.138788 4.029022 5.472367 2.924126 3.028924 3.379703 0.000000 4.428936 4.043503 4.141424 5.516342 4.511485 5.370848 5.785239 4.910901 6.277164 3.143527 3.339565 3.223312 1.091131 0.000000 4.411868 3.615470 4.608839 5.384353 4.565589 4.675898 5.112548 3.857334 5.546042 3.555513 3.201831 4.270300 1.342843 2.127793 0.000000 5.449139 4.686160 5.626619 6.434866 5.410781 5.447222 5.719442 4.630101 6.378181 4.164124 3.605571 4.786340 2.134368 2.495305 1.091461 0.000000 2.802098 2.262137 2.658742 3.834254 3.434123 4.211726 4.916716 3.714581 4.925680 2.850496 3.268764 3.329889 1.089795 1.863625 2.119291 3.101441 0.000000 4.174160 3.190633 4.663443 4.950456 4.505413 4.135473 4.684026 3.125065 4.835605 4.037692 3.613753 5.004648 2.444876 3.450238 1.468533 2.190928 2.676503 0.000000 5.421609 4.424283 5.980448 6.117319 5.632508 4.962029 5.354076 3.891266 5.621905 5.114933 4.458370 6.110814 3.575987 4.455701 2.328439 2.483962 3.975110 1.338827 0.000000 3.298803 2.249648 3.941002 3.919911 3.904275 3.454423 4.216854 2.462362 3.959584 3.959197 3.765662 4.986766 2.876149 3.964554 2.394031 3.312114 2.623321 1.215938 2.235790 0.000000 5.839315 4.824372 6.560855 6.319837 6.139404 5.127694 5.544736 4.040102 5.560011 5.991290 5.340508 7.086713 4.778324 5.742441 3.641781 3.896110 4.962625 2.343443 1.414920 2.628430 0.000000 5.734032 4.673823 6.426595 6.108795 6.348465 5.425198 6.015941 4.353393 5.709902 6.401371 5.926911 7.471662 4.993202 6.008770 4.010597 4.436925 4.995494 2.643165 2.080897 2.603105 1.099718 0.000000 5.539949 4.625211 6.389875 5.926877 5.650107 4.396544 4.735896 3.361964 4.757570 5.695944 5.009296 6.860025 5.046923 6.036378 4.019754 4.365666 5.136897 2.676944 2.080475 2.664649 1.100393 1.783943 0.000000 6.921306 5.910243 7.629714 7.410583 7.139358 6.069837 6.373296 5.000549 6.515008 6.871327 6.113105 7.949870 5.586482 6.471538 4.344453 4.354302 5.897394 3.232436 2.018425 3.695839 1.095779 1.800535 1.798048 0.000000 C6H14BO2S(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 0 146.93900000000002 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-2.0783,-.248,1.537;-.9798,-.2865,1.5651;-2.4543,.6897,1.9654;-2.5279,-1.1021,2.0627;-2.6316,-.2836,-.2077;-1.6789,-1.7167,-.7575;-1.8544,-1.8285,-1.834;-.6149,-1.5381,-.5516;-2.0334,-2.6072,-.2225;-1.899,1.1708,-1.1378;-1.0631,.8564,-1.9458;-2.6406,2.1218,-1.1703;.3986,2.267,.3009;.1209,3.2837,.0185;1.4937,1.6727,-.1999;2.1395,2.1644,-.9296;-.2003,1.7784,1.0692;1.8232,.2857,.1524;2.9956,-.0986,-.3674;1.1326,-.4664,.8126;3.3991,-1.4294,-.1062;3.4612,-1.6186,.9754;2.6911,-2.1491,-.5438;4.3856,-1.5483,-.5681; 1.6051218 0.5743262 0.4967129 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= 224 224 224 224 224 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -809.909538210899 -809.909538211 1 0.7605 8.046294317872e+02 -3.136694316396e+03 9.055812942522e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572757836 LenY= 1572707219 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. 0.7605 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7223 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076131771. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.98D-14 1.33D-09 XBig12= 1.43D+02 7.84D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.98D-14 1.33D-09 XBig12= 1.53D+01 8.95D-01. 72 vectors produced by pass 2 Test12= 1.98D-14 1.33D-09 XBig12= 8.11D-01 2.09D-01. 72 vectors produced by pass 3 Test12= 1.98D-14 1.33D-09 XBig12= 1.70D-02 1.53D-02. 72 vectors produced by pass 4 Test12= 1.98D-14 1.33D-09 XBig12= 1.83D-04 1.67D-03. 72 vectors produced by pass 5 Test12= 1.98D-14 1.33D-09 XBig12= 1.87D-06 1.26D-04. 71 vectors produced by pass 6 Test12= 1.98D-14 1.33D-09 XBig12= 2.08D-08 1.21D-05. 33 vectors produced by pass 7 Test12= 1.98D-14 1.33D-09 XBig12= 1.60D-10 1.09D-06. 3 vectors produced by pass 8 Test12= 1.98D-14 1.33D-09 XBig12= 1.28D-12 8.94D-08. 3 vectors produced by pass 9 Test12= 1.98D-14 1.33D-09 XBig12= 1.14D-14 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 542 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.558 0.548 115.721 -0.053 -4.350 96.696 135.465 -2.838 120.860 -7.186 -5.928 108.567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H H S C H H H B H H C H C H H C O O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.11354 -0.00074 -0.00079 0.00069 -0.00635 0.00248 -0.00016 -0.00035 0.00047 0.11170 -0.01044 -0.00701 0.00631 0.00126 0.02344 -0.00194 0.00296 -0.00573 0.00319 0.00820 -0.00056 0.00026 0.00031 -0.00000 127.64320 -3.29073 -3.54031 3.07561 -2.17941 2.79167 -0.70743 -1.58212 2.09007 160.21889 -46.68599 -31.34722 7.08950 5.65285 26.34584 -8.69226 13.21115 -6.43986 -1.93510 -4.97293 -0.63318 1.17072 1.38571 -0.00797 45.54627 -1.17421 -1.26327 1.09745 -0.77767 0.99614 -0.25243 -0.56454 0.74579 57.17008 -16.65872 -11.18547 2.52971 2.01708 9.40085 -3.10162 4.71407 -2.29790 -0.69049 -1.77446 -0.22593 0.41774 0.49446 -0.00284 42.57719 -1.09767 -1.18092 1.02591 -0.72697 0.93120 -0.23597 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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) 0 2-A -809.9095382 0.760543 0. 0.75007 1.319E-9 3.88E-6 0.1936936 0.2079229 -809.7016153 -809.7006711 -809.7580921 -0.0003608,1.3482742,-1.3479134,2.5094153,-4.7742359,3.5332239 C01 [X(C6H14B1O2S1)] 0.3707629 -1.2325279 0.3769232 0.0285586 0.1501403 -0.0555965 -0.1952289 -0.2197802 0.0000766 0.1758482 0.1118 -0.0314017 0.1508049 0.0375764 -0.0557607 0.0100289 0.0829666 -0.003064 0.0236153 0.0296945 0.0117005 0.0687612 0.0167774 0.0005528 0.0506154 0.033174 -0.0475834 -0.0183955 -0.0436181 0.0133052 0.0920718 -0.0317809 -0.0073618 -0.0731144 -0.0517401 0.0842995 0.0608464 0.0953419 -0.0080427 0.0474852 -0.1507776 0.0686491 0.5117932 0.4671689 -0.0253404 -0.2454519 -0.2679357 0.3279252 -0.0567354 -0.0328198 -0.0340249 -0.095782 0.0106714 0.0630772 -0.0143279 0.1287097 -0.052793 0.0755699 0.0223178 0.0067456 0.042325 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AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-2.0235,-.6641,1.4927;-.9254,-.6095,1.5043;-2.4681,.1438,2.0876;-2.3854,-1.6355,1.8579;-2.6136,-.4332,-.2248;-1.5552,-1.6532,-1.0339;-1.7464,-1.5841,-2.1113;-.5057,-1.4211,-.8076;-1.8191,-2.6536,-.6669;-2.0311,1.2244,-.8808;-1.1911,1.1364,-1.7393;-2.8521,2.096,-.7337;.1981,2.2423,.7145;-.1724,3.2646,.6241;1.3277,1.8476,.105;1.9112,2.5182,-.5283;-.338,1.5719,1.386;1.7833,.4546,.1964;2.9715,.2759,-.3942;1.1759,-.4626,.7144;3.4938,-1.039,-.3827;3.5979,-1.4141,.6458;2.8397,-1.7279,-.9382;4.4754,-.9847,-.8666; Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C6H14BO2S)] 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 0 146.93900000000002 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-2.0235,-.6641,1.4927;-.9254,-.6095,1.5043;-2.4681,.1438,2.0876;-2.3854,-1.6355,1.8579;-2.6136,-.4332,-.2248;-1.5552,-1.6532,-1.0339;-1.7464,-1.5841,-2.1113;-.5057,-1.4211,-.8076;-1.8191,-2.6536,-.6669;-2.0311,1.2244,-.8808;-1.1911,1.1364,-1.7393;-2.8521,2.096,-.7337;.1981,2.2423,.7145;-.1724,3.2646,.6241;1.3277,1.8476,.105;1.9112,2.5182,-.5283;-.338,1.5719,1.386;1.7833,.4546,.1964;2.9715,.2759,-.3942;1.1759,-.4626,.7144;3.4938,-1.039,-.3827;3.5979,-1.4141,.6458;2.8397,-1.7279,-.9382;4.4754,-.9847,-.8666; chk=SMe2_BH2_COOMe_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 12 1 1 1 32 12 1 1 1 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 1 1 1 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_COOMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 517 A 517 766 582 44 43 616.5884991342 24 24 24 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 -0.0144469881 0.000000 1.099460 0.000000 1.097364 1.813092 0.000000 1.099047 1.819121 1.795904 0.000000 1.830722 2.423002 2.387745 2.415665 0.000000 2.753440 2.815762 3.715687 3.008669 1.806516 0.000000 3.729850 3.833553 4.597471 4.020617 2.373900 1.096387 0.000000 2.858002 2.485946 3.831713 3.268649 2.399804 1.098391 1.807012 0.000000 2.943434 3.113074 3.979159 2.780655 2.399379 1.097709 1.798680 1.806532 0.000000 3.033114 3.205303 3.189010 3.975497 1.875373 2.920740 3.079396 3.054681 3.889637 0.000000 3.792183 3.693185 4.154670 4.695701 2.603991 2.900386 2.801351 2.806932 3.988510 1.204370 0.000000 3.641677 4.005021 3.452326 4.567094 2.590866 3.978569 4.082073 4.228634 4.861093 1.206371 2.165861 0.000000 3.740048 3.165181 3.660257 4.797766 3.993270 4.615859 5.138788 4.029022 5.472367 2.924126 3.028924 3.379703 0.000000 4.428936 4.043503 4.141424 5.516342 4.511485 5.370848 5.785239 4.910901 6.277164 3.143527 3.339565 3.223312 1.091131 0.000000 4.411868 3.615470 4.608839 5.384353 4.565589 4.675898 5.112548 3.857334 5.546042 3.555513 3.201831 4.270300 1.342843 2.127793 0.000000 5.449139 4.686160 5.626619 6.434866 5.410781 5.447222 5.719442 4.630101 6.378181 4.164124 3.605571 4.786340 2.134368 2.495305 1.091461 0.000000 2.802098 2.262137 2.658742 3.834254 3.434123 4.211726 4.916716 3.714581 4.925680 2.850496 3.268764 3.329889 1.089795 1.863625 2.119291 3.101441 0.000000 4.174160 3.190633 4.663443 4.950456 4.505413 4.135473 4.684026 3.125065 4.835605 4.037692 3.613753 5.004648 2.444876 3.450238 1.468533 2.190928 2.676503 0.000000 5.421609 4.424283 5.980448 6.117319 5.632508 4.962029 5.354076 3.891266 5.621905 5.114933 4.458370 6.110814 3.575987 4.455701 2.328439 2.483962 3.975110 1.338827 0.000000 3.298803 2.249648 3.941002 3.919911 3.904275 3.454423 4.216854 2.462362 3.959584 3.959197 3.765662 4.986766 2.876149 3.964554 2.394031 3.312114 2.623321 1.215938 2.235790 0.000000 5.839315 4.824372 6.560855 6.319837 6.139404 5.127694 5.544736 4.040102 5.560011 5.991290 5.340508 7.086713 4.778324 5.742441 3.641781 3.896110 4.962625 2.343443 1.414920 2.628430 0.000000 5.734032 4.673823 6.426595 6.108795 6.348465 5.425198 6.015941 4.353393 5.709902 6.401371 5.926911 7.471662 4.993202 6.008770 4.010597 4.436925 4.995494 2.643165 2.080897 2.603105 1.099718 0.000000 5.539949 4.625211 6.389875 5.926877 5.650107 4.396544 4.735896 3.361964 4.757570 5.695944 5.009296 6.860025 5.046923 6.036378 4.019754 4.365666 5.136897 2.676944 2.080475 2.664649 1.100393 1.783943 0.000000 6.921306 5.910243 7.629714 7.410583 7.139358 6.069837 6.373296 5.000549 6.515008 6.871327 6.113105 7.949870 5.586482 6.471538 4.344453 4.354302 5.897394 3.232436 2.018425 3.695839 1.095779 1.800535 1.798048 0.000000 C6H14BO2S(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 0 146.93900000000002 AuxInfo=1/0/N:13,21,15,18,20,19;1,6,10,5/E:;(1,2)/CRV:1.3,3.3,4.3,5.1;4.3/rA:24nCHHHS3CHHHBHHC3HC3HHC3OO1CHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s13;s15;s13;s15;s18;s18;s19;s21;s21;s21;/rC:-2.0783,-.248,1.537;-.9798,-.2865,1.5651;-2.4543,.6897,1.9654;-2.5279,-1.1021,2.0627;-2.6316,-.2836,-.2077;-1.6789,-1.7167,-.7575;-1.8544,-1.8285,-1.834;-.6149,-1.5381,-.5516;-2.0334,-2.6072,-.2225;-1.899,1.1708,-1.1378;-1.0631,.8564,-1.9458;-2.6406,2.1218,-1.1703;.3986,2.267,.3009;.1209,3.2837,.0185;1.4937,1.6727,-.1999;2.1395,2.1644,-.9296;-.2003,1.7784,1.0692;1.8232,.2857,.1524;2.9956,-.0986,-.3674;1.1326,-.4664,.8126;3.3991,-1.4294,-.1062;3.4612,-1.6186,.9754;2.6911,-2.1491,-.5438;4.3856,-1.5483,-.5681; 1.6051218 0.5743262 0.4967129 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= 578 578 578 578 578 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -810.261870066227 -810.324156862811 -0.062286796584 -810.517319445645 -0.193162582833 -810.517940563652 -0.000621118007 -810.517970417276 -0.000029853624 -810.517975196378 -0.000004779102 -810.517976069791 -0.000000873412 -810.517976378026 -0.000000308235 -810.517976512911 -0.000000134885 -810.517976581708 -0.000000068797 -810.517976614182 -0.000000032474 -810.517976625956 -0.000000011774 -810.517976629444 -0.000000003488 -810.517976630456 -0.000000001012 -810.517976630772 -0.000000000316 -810.517976630841 -0.000000000069 -810.517976630855 -0.000000000014 -810.517976631 17 0.7604 8.075902669867e+02 -3.140894766901e+03 9.062124711371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572173900 LenY= 1571834594 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. 0.7604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H H S C H H H B H H C H C H H C O O C H H H 13 1 1 1 33 13 1 1 1 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.08828 -0.00069 -0.00084 0.00085 -0.00812 0.00165 -0.00010 -0.00044 0.00055 0.04692 -0.01095 -0.00726 0.01283 0.00116 0.00736 -0.00182 0.00294 -0.00532 0.00106 0.00326 -0.00040 0.00026 0.00031 -0.00000 99.24592 -3.08121 -3.74307 3.78367 -2.78987 1.85693 -0.45459 -1.96829 2.48051 67.29562 -48.92507 -32.43333 14.42635 5.18045 8.27688 -8.12353 13.14195 -5.97992 -0.64052 -1.97813 -0.44695 1.15478 1.37413 -0.01510 35.41341 -1.09945 -1.33562 1.35011 -0.99549 0.66260 -0.16221 -0.70233 0.88511 24.01275 -17.45768 -11.57302 5.14768 1.84851 2.95340 -2.89868 4.68937 -2.13379 -0.22855 -0.70585 -0.15948 0.41205 0.49032 -0.00539 33.10487 -1.02778 -1.24855 1.26210 -0.93060 0.61940 -0.15164 -0.65655 0.82741 22.44740 -16.31965 -10.81859 4.81211 1.72801 2.76087 -2.70972 4.38368 -1.99469 -0.21366 -0.65983 -0.14909 0.38519 0.45836 -0.00504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.038247 0.004731 -0.008106 -0.004386 0.051630 -0.002541 -0.004254 -0.001053 -0.001766 0.042592 0.011439 -0.002635 -0.009070 0.002811 -0.004097 0.001547 0.005436 -0.000704 -0.010602 -0.020689 0.000704 0.000607 0.000432 0.000772 -0.047488 -0.006575 0.000103 0.001207 -0.052003 0.005873 0.006077 0.004895 0.004243 -0.139076 -0.028065 0.016909 0.013578 -0.001301 -0.048441 -0.003841 -0.003376 -0.006178 -0.015160 -0.027883 0.000321 0.000090 0.000645 -0.000042 0.085735 0.001844 0.008003 0.003179 0.000373 -0.003332 -0.001823 -0.003842 -0.002477 0.096484 0.016626 -0.014274 -0.004508 -0.001511 0.052538 0.002294 -0.002060 0.006882 0.025762 0.048572 -0.001025 -0.000697 -0.001077 -0.000730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.003998 -0.001051 -0.001706 0.004774 -0.041095 -0.004973 -0.001298 -0.003356 -0.000017 0.112158 -0.000444 -0.021521 -0.028896 0.005792 0.047139 0.008935 0.004721 0.001674 0.006334 0.009495 -0.001212 -0.001059 -0.001203 -0.000944 0.040794 0.004511 -0.003972 -0.001532 -0.196885 0.003742 -0.000449 0.000463 -0.000029 0.258427 -0.012708 0.017500 -0.052292 0.000803 0.096144 -0.002784 0.009029 0.011117 0.023603 0.036357 0.000141 0.000490 -0.000071 -0.000069 -0.011810 -0.005121 0.005795 -0.007116 -0.017207 -0.003941 0.002828 -0.000497 -0.000561 0.121022 0.020227 0.010658 -0.026191 0.002007 0.060417 -0.004176 0.004458 0.002366 0.018553 0.028336 0.000009 -0.000549 0.000161 0.000097 0.941 0.2128 -0.2632 -0.1808 0.9734 0.1406 0.2861 -0.0847 0.9544 -0.0506 -0.0485 0.099 -6.785 -6.502 13.287 -2.421 -2.32 4.741 -2.263 -2.169 4.432 1 C 13 -0.0794 0.8895 0.4501 0.6826 0.3776 -0.6258 0.7265 -0.2575 0.6371 -0.0091 0.0 0.0091 -4.841 0.007 4.833 -1.727 0.003 1.725 -1.615 0.002 1.612 2 H 1 0.9763 0.0483 0.211 0.0536 0.8904 -0.452 -0.2097 0.4526 0.8667 -0.009 -0.0029 0.012 -4.828 -1.569 6.398 -1.723 -0.56 2.283 -1.611 -0.523 2.134 3 H 1 0.7258 -0.6193 -0.2994 0.6276 0.4179 0.6569 -0.2818 -0.6647 0.692 -0.0078 -0.0028 0.0106 -4.176 -1.5 5.676 -1.49 -0.535 2.025 -1.393 -0.5 1.893 4 H 1 0.6417 0.2907 0.7097 -0.1394 0.9542 -0.2649 0.7542 -0.0711 -0.6528 -0.1847 -0.0412 0.2259 -7.573 -1.69 9.263 -2.702 -0.603 3.305 -2.526 -0.564 3.09 5 S 33 -0.7012 -0.0545 0.7108 0.5687 0.5585 0.6039 -0.4299 0.8277 -0.3606 -0.0067 -0.0035 0.0102 -0.902 -0.463 1.365 -0.322 -0.165 0.487 -0.301 -0.155 0.455 6 C 13 0.9927 0.1083 0.0535 -0.0176 -0.3081 0.9512 -0.1195 0.9452 0.3039 -0.0044 -0.0027 0.0072 -2.358 -1.457 3.815 -0.842 -0.52 1.361 -0.787 -0.486 1.273 7 H 1 -0.1699 -0.0091 0.9854 0.8957 0.4155 0.1583 -0.4109 0.9095 -0.0624 -0.0039 -0.0025 0.0064 -2.09 -1.349 3.439 -0.746 -0.481 1.227 -0.697 -0.45 1.147 8 H 1 0.0405 0.0827 0.9957 0.9992 -9.0E-4 -0.0406 -0.0024 0.9966 -0.0827 -0.0025 -0.0018 0.0043 -1.347 -0.942 2.289 -0.481 -0.336 0.817 -0.449 -0.314 0.763 9 H 1 -0.6179 0.7492 0.2383 -0.458 -0.5894 0.6655 0.6391 0.302 0.7074 -0.1931 -0.1886 0.3816 -33.058 -32.285 65.343 -11.796 -11.52 23.316 -11.027 -10.769 21.796 10 B 11 -0.0913 0.9225 -0.3749 0.852 0.2673 0.4502 -0.5155 0.2783 0.8104 -0.0362 0.0046 0.0317 -19.337 2.447 16.89 -6.9 0.873 6.027 -6.45 0.816 5.634 11 H 1 -0.6132 -0.3887 0.6877 0.5702 0.3847 0.7259 -0.5467 0.8372 -0.0143 -0.0359 0.0051 0.0308 -19.156 2.733 16.423 -6.835 0.975 5.86 -6.39 0.911 5.478 12 H 1 0.6648 0.3988 0.6316 -0.243 0.9151 -0.3219 0.7064 -0.0605 -0.7053 -0.0761 0.0305 0.0456 -10.21 4.088 6.121 -3.643 1.459 2.184 -3.406 1.364 2.042 13 C 13 -0.5193 0.806 -0.284 -0.3295 0.1177 0.9368 0.7885 0.5801 0.2045 -0.0057 -0.0015 0.0073 -3.063 -0.822 3.885 -1.093 -0.293 1.386 -1.022 -0.274 1.296 14 H 1 -0.5981 0.7983 0.0708 -0.5714 -0.4868 0.6607 0.5619 0.3547 0.7473 -0.0784 -0.0751 0.1535 -10.52 -10.08 20.6 -3.754 -3.597 7.351 -3.509 -3.362 6.871 15 C 13 -0.5616 0.8152 0.1414 0.4768 0.1792 0.8605 0.6762 0.5507 -0.4894 -0.0107 -1.0E-4 0.0108 -5.72 -0.063 5.784 -2.041 -0.023 2.064 -1.908 -0.021 1.929 16 H 1 -0.4307 -0.3341 0.8384 -0.4714 0.8754 0.1067 0.7696 0.3493 0.5346 -0.0085 -0.0054 0.0138 -4.522 -2.868 7.39 -1.614 -1.023 2.637 -1.508 -0.957 2.465 17 H 1 0.8128 0.0073 -0.5826 -0.0841 0.9909 -0.1049 0.5765 0.1342 0.806 -0.0087 -0.0066 0.0152 -1.162 -0.882 2.043 -0.415 -0.315 0.729 -0.388 -0.294 0.682 18 C 13 0.5887 0.6272 -0.51 -0.6976 0.7129 0.0716 0.4085 0.3136 0.8572 -0.0243 -0.0195 0.0438 1.758 1.411 -3.169 0.627 0.503 -1.131 0.587 0.471 -1.057 19 O 17 0.5403 0.7082 -0.4544 0.7548 -0.6466 -0.1103 0.3719 0.2834 0.8839 -0.0388 -0.0341 0.073 2.809 2.47 -5.279 1.002 0.881 -1.884 0.937 0.824 -1.761 20 O 17 -0.2052 -0.1867 0.9607 0.6156 0.7385 0.275 0.7608 -0.6479 0.0366 -0.0011 -7.0E-4 0.0017 -0.142 -0.092 0.234 -0.051 -0.033 0.083 -0.047 -0.031 0.078 21 C 13 0.0809 0.5162 0.8527 0.6657 0.6087 -0.4316 0.7418 -0.6026 0.2944 -0.001 -7.0E-4 0.0017 -0.524 -0.362 0.886 -0.187 -0.129 0.316 -0.175 -0.121 0.296 22 H 1 -0.0568 -0.1309 0.9898 0.7374 0.6628 0.13 -0.6731 0.7372 0.0588 -0.0011 -7.0E-4 0.0018 -0.584 -0.353 0.937 -0.208 -0.126 0.334 -0.195 -0.118 0.312 23 H 1 PT2538.300S 2025-07-15T18:34:01.000 -89.07408 -19.29836 -19.23292 -10.41276 -10.34061 -10.32295 -10.31719 -10.30032 -10.28994 -8.10432 -6.81242 -6.05202 -6.04979 -6.04523 -1.21534 -1.11852 -0.93761 -0.89130 -0.82847 -0.81826 -0.73830 -0.71681 -0.64733 -0.60420 -0.59248 -0.57929 -0.57593 -0.55091 -0.53226 -0.52963 -0.52223 -0.50827 -0.49852 -0.48827 -0.46923 -0.46262 -0.44394 -0.43943 -0.40043 -0.39419 -0.37356 -0.36561 -0.35865 -0.20376 0.02067 0.08734 0.10700 0.12014 0.12726 0.13816 0.14875 0.15118 0.15513 0.16283 0.16809 0.17530 0.18133 0.18779 0.19153 0.19776 0.21226 0.21331 0.22021 0.22689 0.23807 0.25208 0.25817 0.26724 0.26995 0.27407 0.28935 0.29964 0.30571 0.31593 0.32095 0.32780 0.33649 0.34597 0.35419 0.36731 0.37839 0.38203 0.38301 0.39566 0.40693 0.42269 0.42882 0.45260 0.46274 0.46546 0.46877 0.47384 0.47660 0.49213 0.49732 0.50415 0.51069 0.51279 0.51811 0.52062 0.52463 0.52778 0.53467 0.54510 0.54907 0.56475 0.56817 0.58575 0.59477 0.59956 0.61730 0.63174 0.63644 0.64573 0.65862 0.65987 0.67311 0.68365 0.69370 0.71220 0.71356 0.72827 0.73588 0.74882 0.75972 0.76644 0.78458 0.79171 0.80596 0.80918 0.82258 0.83579 0.85621 0.86485 0.88048 0.88873 0.89380 0.89562 0.90133 0.92488 0.92887 0.94149 0.95247 0.95526 0.96875 0.97427 0.98389 0.98455 1.00447 1.01186 1.01210 1.01821 1.03672 1.04471 1.05951 1.07091 1.08502 1.09151 1.10021 1.10393 1.12292 1.13016 1.13942 1.15288 1.15871 1.17292 1.17925 1.19332 1.20834 1.21432 1.23894 1.24435 1.25246 1.26317 1.27079 1.27705 1.31709 1.32419 1.33789 1.35182 1.36158 1.38204 1.38642 1.39814 1.40178 1.40644 1.41818 1.43408 1.44495 1.46708 1.47250 1.48714 1.49671 1.50164 1.50998 1.51322 1.51893 1.52707 1.53892 1.54510 1.56081 1.58181 1.58944 1.59912 1.60413 1.61968 1.62969 1.65314 1.65550 1.66566 1.68546 1.69605 1.70184 1.70874 1.71313 1.72260 1.73406 1.74578 1.76090 1.77270 1.78808 1.79793 1.80937 1.81821 1.82885 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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)|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) GINC-NODO01 BPR 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-810.5179766 S2=0.76036 S2-1=0. 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