Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Sulfuryl-fluoride CONF1 water EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 5 5 25 25 118 (5D, 7F) 6-311+G(d,p) 9 9 C1[X(F2O2S)] C1[X(F2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 102.06060639999998 0 1 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1869,0,-.0002;-.8732,1.15,.0022;-.8736,-1.1497,-.0007;.8428,.0013,-1.2606;.845,-.0016,1.2591; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460899/Gau-471387.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460899/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=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 Optimization Sulfuryl-fluoride CONF1 water 1 2 3 4 5 32 19 19 16 16 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 0 1 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.5641 1.5641 1.4209 1.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 94.6425 108.2765 108.2609 108.2635 108.2743 124.912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -101.4639 101.4619 -129.2714 129.2667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 123 A 118 A 194 123 287.8274089230 5 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 118 RedAO= T EigKep= 4.79D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Berny optimization. local minimum Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.09083 0.10533 0.22752 0.24683 0.25000 0.30475 0.58841 0.78829 1.10977 -1.90264581e-07 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.00664 3.00664 2.69844 2.69849 1.66044 1.88538 1.88575 1.88538 1.88575 2.18818 -1.77714 1.77744 -2.25288 2.25287 -0.00003 -0.00003 -0.00016 -0.00024 0.00003 0.00005 -0.00006 0.00005 -0.00006 0.00001 -0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00013 0.00010 0.00004 0.00014 -0.00013 0.00014 -0.00013 -0.00003 -0.00015 -0.00006 -0.00003 0.00003 -0.00011 -0.00011 -0.00034 -0.00036 0.00006 0.00005 -0.00011 0.00005 -0.00011 0.00005 -0.00011 -0.00001 -0.00001 0.00001 -0.00009 -0.00009 -0.00021 -0.00026 0.00010 0.00019 -0.00024 0.00019 -0.00024 0.00002 -0.00026 -0.00008 -0.00004 0.00004 3.00656 3.00656 2.69823 2.69822 1.66054 1.88557 1.88551 1.88556 1.88551 2.18821 -1.77740 1.77736 -2.25291 2.25291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000086 0.000415 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.413688e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.591 1.591 1.428 1.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 95.1363 108.0242 108.0454 108.0241 108.0454 125.3737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 2 2 2 1 1 1 4 5 5 3 3 4 -101.8225 101.8395 -129.0803 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0019006185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1869,0,-.0002;-.8732,1.15,.0022;-.8736,-1.1497,-.0007;.8429,.0013,-1.2605;.845,-.0016,1.2591; 0.000000 1.564084 0.000000 1.564090 2.299727 0.000000 1.420856 2.420548 2.420357 0.000000 1.420858 2.420312 2.420521 2.519624 0.000000 F2O2S C1 1 C1 1 C1 1 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:-.1714,.0003,0;.8887,.0013,1.1499;.8889,-.0048,-1.1498;-.831,-1.2582,.0031;-.826,1.2614,-.0032; 5.0032216 4.9007382 4.8755235 -89.19834 -24.77850 -24.77850 -19.20846 -19.20846 -8.25492 -6.21905 -6.21815 -6.21497 -1.37248 -1.29964 -1.18320 -1.11806 -0.75116 -0.66276 -0.60310 -0.58765 -0.54002 -0.52907 -0.50567 -0.49911 -0.45448 -0.44186 -0.40347 -0.38912 -0.05361 -0.01227 0.02144 0.04550 0.04679 0.04692 0.06332 0.12066 0.15690 0.17139 0.17747 0.18523 0.18859 0.21200 0.24315 0.26231 0.26983 0.27226 0.27625 0.28145 0.30568 0.31778 0.31888 0.36074 0.39093 0.39397 0.40694 0.58493 0.60302 0.77996 0.82822 0.89560 0.96251 1.01069 1.04256 1.04438 1.06057 1.07114 1.08882 1.23161 1.28182 1.28956 1.32926 1.36093 1.36720 1.45228 1.55912 1.66371 1.70026 1.76251 1.86241 1.95591 2.72675 2.73395 2.74985 2.78323 2.79147 2.89563 2.91128 3.06964 3.40231 3.51684 3.67995 3.68743 3.69625 3.69961 3.70479 3.70664 3.77047 3.87606 4.07557 4.15764 4.87774 4.87837 4.91198 4.91923 5.08949 5.21376 6.13300 6.20453 6.22401 6.26129 6.29584 6.33464 8.03099 17.10644 17.19716 17.38296 49.75558 49.79928 66.67464 66.70040 189.09964 1-A. 1.0146 -0.0022 0.0001 1.0146 -34.6244 -37.2051 -32.5372 -0.0050 -0.0001 0.0114 0.1645 -2.4162 2.2517 -0.0050 -0.0001 0.0114 8.4325 -0.0439 0.0002 7.3704 0.0124 0.0005 0.4392 -0.0009 0.0006 -0.0177 -122.4029 -141.2578 -103.6952 -0.0301 -0.0003 -0.0088 0.0509 -0.0003 0.0307 -45.7507 -37.6428 -39.5014 0.0184 -0.0003 -0.0039 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; 0.000000 1.591047 0.000000 1.591047 2.348643 0.000000 1.427955 2.444678 2.444677 0.000000 1.427977 2.445022 2.445022 2.537531 0.000000 F2O2S C1 1 C1 1 C1 1 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:-.1768,-.0031,0;.8966,.0161,1.1743;.8966,.016,-1.1743;-.8089,-1.2835,0;-.8549,1.2536,0; 4.8643331 4.8057515 4.7648509 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= 123 123 123 123 123 MxSgAt= 5 MxSgA2= 5. 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 NBasis= 118 RedAO= T EigKep= 5.14D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 123 123 123 123 123 MxSgAt= 5 MxSgA2= 5. 1 3.99181021e-01 -8.67958540e-04 3.36209828e-05 1 2 3 4 5 16 9 9 8 8 0.008695897 -0.000003076 0.000003158 -0.009207582 0.013207072 0.000004814 -0.009209124 -0.013200772 0.000000934 0.004847978 0.000024872 -0.009293456 0.004872830 -0.000028096 0.009284551 0.013207072 0.007365294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -748.375034657585 -748.375036116804 -0.000001459219 -748.375036145706 -0.000000028902 -748.375036459147 -0.000000313441 -748.375036462872 -0.000000003725 -748.375036463894 -0.000000001022 -748.375036463927 -0.000000000033 -748.375036463940 -0.000000000014 -748.375036463936 0.000000000005 -748.375036464 9 7.469566954528e+02 -2.345051251480e+03 5.651288185953e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7525063898 LenY= 7525048328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT203.900S 2024-08-21T20:29:31.000 Mulliken charges: 1 1 2 3 4 5 S F F O O 0.662414 -0.100032 -0.100034 -0.231144 -0.231203 -0.00000 -89.19998 -24.77542 -24.77541 -19.21366 -19.21361 -8.25604 -6.22012 -6.21929 -6.21619 -1.35733 -1.28969 -1.18238 -1.11795 -0.74904 -0.65669 -0.60121 -0.58221 -0.53416 -0.52304 -0.50154 -0.49893 -0.45476 -0.44226 -0.40540 -0.39189 -0.06997 -0.02391 0.01069 0.04406 0.04629 0.04688 0.05817 0.11536 0.15621 0.16919 0.17734 0.18484 0.18831 0.21133 0.24261 0.26170 0.26854 0.27240 0.27531 0.28024 0.30756 0.31622 0.31623 0.36006 0.38930 0.39064 0.40421 0.58003 0.59780 0.77965 0.80401 0.89471 0.96086 1.01102 1.04008 1.04492 1.05719 1.06546 1.07544 1.23842 1.27939 1.29152 1.32639 1.36460 1.36563 1.45151 1.55529 1.66014 1.68957 1.75899 1.85643 1.95838 2.72472 2.73157 2.74712 2.78036 2.78937 2.88917 2.90629 3.05353 3.39131 3.50109 3.68587 3.69183 3.70214 3.70361 3.70422 3.70938 3.76070 3.86914 4.05525 4.12608 4.87298 4.87364 4.90713 4.91674 5.07521 5.19699 6.13471 6.20686 6.22518 6.26532 6.29826 6.33879 8.00907 17.10132 17.18459 17.36722 49.74931 49.79166 66.67340 66.70145 189.07943 1-A. Mulliken charges: 1 1 2 3 4 5 S F F O O 0.669694 -0.112656 -0.112657 -0.222430 -0.221951 -0.00000 3.11146184e-01 6.21974650e-03 -9.54898086e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7909 0.0158 -0.0000 0.7910 -34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001 0.1863 -2.2517 2.0654 0.0437 0.0000 0.0001 8.0311 0.3873 -0.0000 7.1286 -0.1123 -0.0000 0.2199 0.0042 -0.0001 -0.0001 -124.0065 -142.1680 -107.8988 0.2657 0.0000 0.0792 0.0004 0.0000 0.0003 -46.0871 -38.6321 -40.3881 0.0001 0.0000 0.0343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -748.3750365 1.111E-9 8.47E-5 0.1390734,1.5355832,-1.6746566,0.0002562,-0.0013105,0.0038647 C01 [X(F2O2S1)] -0.3112071 0.0000568 0.0008683 0.000109377 -0.000000079 -0.000058061 0.000040116 -0.000002629 0.000044682 0.000040025 0.000002477 0.000044814 -0.000044975 -0.000000030 0.000159853 -0.000144542 0.000000260 -0.000191288 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Sulfuryl-fluoride CONF1 water EM64L-G16RevC.01 9 C1[X(F2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; Optimization Sulfuryl-fluoride CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 32 19 19 16 16 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 0 1 1 0 0 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.591 1.591 1.428 1.428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 95.1363 108.0242 108.0454 108.0241 108.0454 125.3737 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 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -101.8225 101.8395 -129.0803 129.0802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.07953 0.09324 0.21018 0.22121 0.22168 0.26106 0.29569 0.67748 0.69428 Angle between quadratic step and forces= 35.23 degrees. 1 2 0.00024666 0.00000003 0.00000004 0.00000002 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.00664 3.00664 2.69844 2.69849 1.66044 1.88538 1.88575 1.88538 1.88575 2.18818 -1.77714 1.77744 -2.25288 2.25287 -0.00003 -0.00003 -0.00016 -0.00024 0.00003 0.00005 -0.00006 0.00005 -0.00006 0.00001 -0.00007 -0.00002 -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 -0.00010 -0.00010 -0.00025 -0.00031 0.00024 0.00017 -0.00029 0.00018 -0.00029 0.00005 -0.00041 0.00004 0.00002 -0.00002 -0.00010 -0.00010 -0.00025 -0.00031 0.00024 0.00017 -0.00029 0.00018 -0.00029 0.00005 -0.00041 0.00004 0.00002 -0.00002 3.00654 3.00654 2.69819 2.69817 1.66068 1.88555 1.88545 1.88555 1.88545 2.18824 -1.77755 1.77747 -2.25286 2.25286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000086 0.000544 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.057936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.591 1.591 1.428 1.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 95.1363 108.0242 108.0454 108.0241 108.0454 125.3737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 2 2 2 1 1 1 4 5 5 3 3 4 -101.8225 101.8395 -129.0803 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 123 A 118 A 118 194 123 25 25 284.5898195453 5 5 5 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0020055332 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.591047 0.000000 1.591047 2.348643 0.000000 1.427955 2.444678 2.444677 0.000000 1.427977 2.445022 2.445022 2.537531 0.000000 F2O2S C1 1 C1 1 C1 1 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:-.1768,-.0031,0;.8966,.0161,1.1743;.8966,.016,-1.1743;-.8089,-1.2835,0;-.8549,1.2536,0; 4.8643331 4.8057515 4.7648509 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 NBasis= 118 RedAO= T EigKep= 5.14D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 123 123 123 123 123 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -748.375036463943 -748.375036464 1 7.469566955571e+02 -2.345051251053e+03 5.651288180639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7525063898 LenY= 7525048328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 1540 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=32207224. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.29D-14 5.56D-09 XBig12= 2.50D+01 2.98D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.29D-14 5.56D-09 XBig12= 1.13D+01 1.07D+00. 15 vectors produced by pass 2 Test12= 1.29D-14 5.56D-09 XBig12= 4.06D-01 2.10D-01. 15 vectors produced by pass 3 Test12= 1.29D-14 5.56D-09 XBig12= 7.04D-03 2.20D-02. 15 vectors produced by pass 4 Test12= 1.29D-14 5.56D-09 XBig12= 3.47D-05 1.38D-03. 15 vectors produced by pass 5 Test12= 1.29D-14 5.56D-09 XBig12= 2.93D-07 1.28D-04. 8 vectors produced by pass 6 Test12= 1.29D-14 5.56D-09 XBig12= 9.86D-10 9.35D-06. 3 vectors produced by pass 7 Test12= 1.29D-14 5.56D-09 XBig12= 8.40D-13 1.76D-07. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 101 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 33.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.697 -0.140 39.151 -0.000 -0.000 28.178 37.454 -0.223 49.316 -0.000 -0.000 32.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154.100S 2024-08-21T20:29:51.000 -89.19998 -24.77542 -24.77541 -19.21366 -19.21361 -8.25604 -6.22012 -6.21929 -6.21619 -1.35733 -1.28969 -1.18238 -1.11795 -0.74904 -0.65669 -0.60121 -0.58221 -0.53416 -0.52304 -0.50154 -0.49893 -0.45476 -0.44226 -0.40540 -0.39189 -0.06997 -0.02391 0.01069 0.04406 0.04629 0.04688 0.05817 0.11536 0.15621 0.16919 0.17734 0.18484 0.18831 0.21133 0.24261 0.26170 0.26854 0.27240 0.27531 0.28024 0.30756 0.31622 0.31623 0.36006 0.38930 0.39064 0.40421 0.58003 0.59780 0.77965 0.80401 0.89471 0.96086 1.01102 1.04008 1.04492 1.05719 1.06546 1.07544 1.23842 1.27939 1.29152 1.32639 1.36460 1.36563 1.45151 1.55529 1.66014 1.68957 1.75899 1.85643 1.95838 2.72472 2.73157 2.74712 2.78036 2.78937 2.88917 2.90629 3.05353 3.39131 3.50109 3.68587 3.69183 3.70214 3.70361 3.70422 3.70938 3.76070 3.86914 4.05525 4.12608 4.87298 4.87364 4.90713 4.91674 5.07521 5.19699 6.13471 6.20686 6.22518 6.26532 6.29826 6.33879 8.00907 17.10132 17.18459 17.36722 49.74931 49.79166 66.67340 66.70145 189.07943 1-A. Mulliken charges: 1 1 2 3 4 5 S F F O O 0.669694 -0.112656 -0.112657 -0.222430 -0.221951 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S F F O O 0.669694 -0.112656 -0.112657 -0.222430 -0.221951 0.00000 3.11146146e-01 6.21975339e-03 -9.52826955e-07 3.16974025e+01 -1.39539179e-01 3.91514279e+01 -1.15816212e-05 -2.27834487e-04 2.81778622e+01 -17.6491 -10.8709 0.0007 0.0014 0.0028 11.5476 342.8994 345.8416 486.8121 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 342.8993 345.8413 486.8120 488.8743 496.8215 737.1459 759.0415 1186.1503 1407.1346 18.0968 17.3548 18.7089 19.0643 18.5792 20.6348 23.7901 18.1803 20.8075 1.2537 1.2230 2.6123 2.6845 2.7020 6.6063 8.0756 15.0706 24.2740 0.0597 0.0000 34.6406 64.9261 47.6891 232.7850 369.1202 235.1376 506.4871 0.08 0.00 -0.00 -0.39 -0.01 0.43 -0.39 -0.01 -0.43 0.38 -0.14 0.00 0.38 0.15 -0.00 -0.00 0.00 -0.00 0.01 -0.48 -0.00 -0.01 0.48 0.00 -0.00 0.00 0.52 -0.00 -0.00 -0.52 -0.00 0.00 -0.32 -0.39 -0.01 -0.17 0.39 0.01 -0.17 0.00 0.00 0.52 -0.00 0.00 0.52 -0.00 -0.36 -0.00 -0.01 0.42 -0.01 -0.01 0.42 0.01 -0.48 -0.16 0.00 0.51 -0.12 0.00 0.32 -0.00 -0.00 0.05 0.01 0.39 0.05 0.01 -0.39 -0.40 0.37 -0.00 -0.36 -0.39 0.00 0.41 0.01 0.00 -0.40 -0.01 -0.40 -0.40 -0.01 0.40 0.07 0.29 -0.00 0.08 -0.29 0.00 0.00 0.00 0.61 -0.34 -0.01 -0.43 0.34 0.01 -0.43 -0.00 -0.00 -0.10 -0.00 -0.00 -0.10 -0.37 -0.01 0.00 0.05 0.00 0.03 0.05 0.00 -0.03 0.30 0.58 -0.00 0.32 -0.57 0.00 -0.01 0.55 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.54 0.00 0.27 -0.53 0.00 16 9 9 8 8 298.150 1.00000 1 2 3 4 5 16 9 9 8 8 31.97207 18.99840 18.99840 15.99491 15.99491 101.95871 371.01514 375.53777 378.76132 0.99991 -1.0E-5 -0.01307 0.01307 7.0E-5 0.99991 1.0E-5 1.0 -7.0E-5 asymmetric 1 0.23345 0.23064 0.22868 4.86433 4.80575 4.76485 37387.6 493.36 497.59 700.41 703.38 714.82 1060.59 1092.09 1706.61 2024.55 0.014240 0.018715 0.019660 -0.013716 -748.360796 -748.356321 -748.355377 -748.388752 11.744 14.744 70.244 0.000 0.000 0.000 0.889 2.981 39.776 0.889 2.981 25.471 9.967 8.782 4.998 1 0.722 1.590 1.199 2 0.724 1.584 1.185 3 0.843 1.279 0.692 4 0.845 1.275 0.687 5 0.852 1.257 0.666 0.203601e+07 6.308779 14.526501 0.722447e+13 12.858806 29.608495 0.611840e-06 -6.213362 -14.306795 1 0.540519e+00 -0.267189 -0.615226 2 0.534914e+00 -0.271716 -0.625650 3 0.341541e+00 -0.466557 -1.074287 4 0.339491e+00 -0.469172 -1.080308 5 0.331741e+00 -0.479201 -1.103402 0.217102e+01 0.336664 0.775199 1 0.123632e+01 0.092129 0.212136 2 0.123221e+01 0.090685 0.208810 3 0.110552e+01 0.043565 0.100313 4 0.110436e+01 0.043112 0.099268 5 0.110004e+01 0.041410 0.095349 0.100000e+01 0.000000 0.000000 0.404660e+08 7.607090 17.515973 0.822339e+05 4.915051 11.317323 1 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7909 0.0158 -0.0000 0.7910 -34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001 0.1863 -2.2517 2.0654 0.0437 0.0000 0.0001 8.0311 0.3873 -0.0000 7.1286 -0.1123 -0.0000 0.2199 0.0042 -0.0001 -0.0001 -124.0065 -142.1680 -107.8988 0.2657 0.0000 0.0792 0.0004 0.0000 0.0003 -46.0871 -38.6321 -40.3881 0.0001 0.0000 0.0343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -748.3750365 2.229E-10 8.471E-5 0.0142402 0.0187154 -748.356321 -748.3553768 -748.3887522 0.1390734,1.5355832,-1.6746566,0.0002561,-0.0013105,0.0038647 C01 [X(F2O2S1)] -0.3112071 0.0000568 0.0008683 3.2931045 -0.0000703 -0.0008224 -0.0000715 2.8996443 -0.0006447 -0.0001098 -0.0006446 3.4348457 -0.8904225 0.5335889 0.0010176 0.5040005 -0.8636952 -0.0008537 0.0006401 -0.0005532 -0.4870098 -0.8908008 -0.5335798 -0.0002673 -0.5039907 -0.8633177 -0.0000532 -0.0005738 -0.0003538 -0.4870087 -0.7561397 -0.0001599 0.1581727 -0.0002751 -0.5864108 0.0007469 0.2539702 0.0007299 -1.2306641 -0.7557416 0.0002211 -0.1581007 0.0003368 -0.5862206 0.0008047 -0.2539267 0.0008217 -1.2301631 31.6948082|-0.0006623|28.1778782|0.0112921|-0.0132106|39.1540062 0.000109387 -0.000000078 -0.000058061 0.000040113 -0.000002628 0.000044682 0.000040022 0.000002476 0.000044813 -0.000044978 -0.000000030 0.000159856 -0.000144544 0.000000260 -0.000191290 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 C1[X(F2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Sulfuryl-fluoride CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 32 19 19 16 16 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 0 1 1 0 0 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 123 A 118 A 118 194 123 25 25 284.5898195453 5 5 5 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0020055332 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.591047 0.000000 1.591047 2.348643 0.000000 1.427955 2.444678 2.444677 0.000000 1.427977 2.445022 2.445022 2.537531 0.000000 F2O2S C1 1 C1 1 C1 1 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:-.1768,-.0031,0;.8966,.0161,1.1743;.8966,.016,-1.1743;-.8089,-1.2835,0;-.8549,1.2536,0; 4.8643331 4.8057515 4.7648509 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 NBasis= 118 RedAO= T EigKep= 5.14D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 123 123 123 123 123 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -748.375036463941 -748.375036464 1 7.469566954110e+02 -2.345051250969e+03 5.651288181268e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7525063898 LenY= 7525048328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT18.800S 2024-08-21T20:29:54.000 -89.19998 -24.77542 -24.77541 -19.21366 -19.21361 -8.25604 -6.22012 -6.21929 -6.21619 -1.35733 -1.28969 -1.18238 -1.11795 -0.74904 -0.65669 -0.60121 -0.58221 -0.53416 -0.52304 -0.50154 -0.49893 -0.45476 -0.44226 -0.40540 -0.39189 -0.06997 -0.02391 0.01069 0.04406 0.04629 0.04688 0.05817 0.11536 0.15621 0.16919 0.17734 0.18484 0.18831 0.21133 0.24261 0.26170 0.26854 0.27240 0.27531 0.28024 0.30756 0.31622 0.31623 0.36006 0.38930 0.39064 0.40421 0.58003 0.59780 0.77965 0.80401 0.89471 0.96086 1.01102 1.04008 1.04492 1.05719 1.06546 1.07544 1.23842 1.27939 1.29152 1.32639 1.36460 1.36563 1.45151 1.55529 1.66014 1.68957 1.75899 1.85643 1.95838 2.72472 2.73157 2.74712 2.78036 2.78937 2.88917 2.90629 3.05353 3.39131 3.50109 3.68587 3.69183 3.70214 3.70361 3.70422 3.70938 3.76070 3.86914 4.05525 4.12608 4.87298 4.87364 4.90713 4.91674 5.07521 5.19699 6.13471 6.20686 6.22518 6.26532 6.29826 6.33879 8.00907 17.10132 17.18459 17.36722 49.74931 49.79166 66.67340 66.70145 189.07943 1-A. Mulliken charges: 1 1 2 3 4 5 S F F O O 0.669694 -0.112656 -0.112657 -0.222430 -0.221951 -0.00000 0.7909 0.0158 -0.0000 0.7910 -34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001 0.1863 -2.2517 2.0654 0.0437 0.0000 0.0001 8.0311 0.3873 -0.0000 7.1286 -0.1123 -0.0000 0.2199 0.0042 -0.0001 -0.0001 -124.0065 -142.1680 -107.8988 0.2657 0.0000 0.0792 0.0004 0.0000 0.0003 -46.0871 -38.6321 -40.3881 0.0001 0.0000 0.0343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Sulfuryl-fluoride CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-748.3750365 RMSD=2.032e-10 Dipole=-0.3112072,0.0000568,0.0008683 Quadrupole=0.1390734,1.5355833,-1.6746567,0.0002562,-0.0013105,0.0038647 PG=C01 [X(F2O2S1)] 0 0.1928884676 -0.0000367321 -0.0000650221 0 -0.8803969623 1.1744783654 0.0020514372 0 -0.8808247217 -1.174162427 -0.0007782628 0 0.8469078318 0.0013719227 -1.2694400367 0 0.8493219917 -0.0016837563 1.2680875876 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 C1[X(F2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Sulfuryl-fluoride CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 32 19 19 16 16 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 0 1 1 0 0 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 123 A 118 A 118 194 123 25 25 284.5898195453 5 5 5 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0020055332 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.591047 0.000000 1.591047 2.348643 0.000000 1.427955 2.444678 2.444677 0.000000 1.427977 2.445022 2.445022 2.537531 0.000000 F2O2S C1 1 C1 1 C1 1 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:-.1768,-.0031,0;.8966,.0161,1.1743;.8966,.016,-1.1743;-.8089,-1.2835,0;-.8549,1.2536,0; 4.8643331 4.8057515 4.7648509 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 NBasis= 118 RedAO= T EigKep= 5.14D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 123 123 123 123 123 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -748.375036463941 -748.375036464 1 7.469566954110e+02 -2.345051250969e+03 5.651288181268e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7525063898 LenY= 7525048328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.2438 171.16 0.0014 0.000 25 26 0.70381 -748.108830103 2 Singlet-A 7.5796 163.58 0.0000 0.000 24 26 0.70347 3 Singlet-A 8.2255 150.73 0.0000 0.000 25 27 0.70532 4 Singlet-A 8.6874 142.72 0.0317 0.000 20 26 -0.12441 23 26 0.68766 5 Singlet-A 9.0629 136.80 0.0111 0.000 24 27 0.57912 25 28 -0.36667 25 32 0.11341 6 Singlet-A 9.1686 135.23 0.0712 0.000 22 26 0.66646 23 27 -0.21599 7 Singlet-A 9.7680 126.93 0.0000 0.000 24 28 0.67886 24 32 -0.14968 8 Singlet-A 9.9437 124.69 0.0130 0.000 21 26 0.49649 24 27 -0.20117 25 28 -0.45142 9 Singlet-A 9.9662 124.41 0.0012 0.000 20 26 -0.14651 22 27 0.68720 10 Singlet-A 10.3564 119.72 0.0789 0.000 22 26 0.17666 22 28 0.25290 23 27 0.59212 25 30 -0.14437 PT137.200S 2024-08-21T20:30:12.000 -89.19998 -24.77542 -24.77541 -19.21366 -19.21361 -8.25604 -6.22012 -6.21929 -6.21619 -1.35733 -1.28969 -1.18238 -1.11795 -0.74904 -0.65669 -0.60121 -0.58221 -0.53416 -0.52304 -0.50154 -0.49893 -0.45476 -0.44226 -0.40540 -0.39189 -0.06997 -0.02391 0.01069 0.04406 0.04629 0.04688 0.05817 0.11536 0.15621 0.16919 0.17734 0.18484 0.18831 0.21133 0.24261 0.26170 0.26854 0.27240 0.27531 0.28024 0.30756 0.31622 0.31623 0.36006 0.38930 0.39064 0.40421 0.58003 0.59780 0.77965 0.80401 0.89471 0.96086 1.01102 1.04008 1.04492 1.05719 1.06546 1.07544 1.23842 1.27939 1.29152 1.32639 1.36460 1.36563 1.45151 1.55529 1.66014 1.68957 1.75899 1.85643 1.95838 2.72472 2.73157 2.74712 2.78036 2.78937 2.88917 2.90629 3.05353 3.39131 3.50109 3.68587 3.69183 3.70214 3.70361 3.70422 3.70938 3.76070 3.86914 4.05525 4.12608 4.87298 4.87364 4.90713 4.91674 5.07521 5.19699 6.13471 6.20686 6.22518 6.26532 6.29826 6.33879 8.00907 17.10132 17.18459 17.36722 49.74931 49.79166 66.67340 66.70145 189.07943 1-A. Mulliken charges: 1 1 2 3 4 5 S F F O O 0.669694 -0.112656 -0.112657 -0.222430 -0.221951 -0.00000 0.7909 0.0158 -0.0000 0.7910 -34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001 0.1863 -2.2517 2.0654 0.0437 0.0000 0.0001 8.0311 0.3873 -0.0000 7.1286 -0.1123 -0.0000 0.2199 0.0042 -0.0001 -0.0001 -124.0065 -142.1680 -107.8988 0.2657 0.0000 0.0792 0.0004 0.0000 0.0003 -46.0871 -38.6321 -40.3881 0.0001 0.0000 0.0343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Sulfuryl-fluoride CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-748.3750365 RMSD=2.032e-10 PG=C01 [X(F2O2S1)] 0 0.1928884676 -0.0000367321 -0.0000650221 0 -0.8803969623 1.1744783654 0.0020514372 0 -0.8808247217 -1.174162427 -0.0007782628 0 0.8469078318 0.0013719227 -1.2694400367 0 0.8493219917 -0.0016837563 1.2680875876 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 C1[X(F2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:.1929,0,-.0001;-.8804,1.1745,.0021;-.8808,-1.1742,-.0008;.8469,.0014,-1.2694;.8493,-.0017,1.2681; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Sulfuryl-fluoride CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 32 19 19 16 16 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 0 1 1 0 0 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 233 A 203 A 203 304 233 25 25 284.5898195453 5 5 5 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0020055332 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.591047 0.000000 1.591047 2.348643 0.000000 1.427955 2.444678 2.444677 0.000000 1.427977 2.445022 2.445022 2.537531 0.000000 F2O2S C1 1 C1 1 C1 1 0 0 0 0 0 102.06060639999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nS0F0F0O0O0/rB:;;;;/rC:-.1768,-.0031,0;.8966,.0161,1.1743;.8966,.016,-1.1743;-.8089,-1.2835,0;-.8549,1.2536,0; 4.8643331 4.8057515 4.7648509 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 NBasis= 203 RedAO= T EigKep= 1.87D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 233 233 233 233 233 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -748.375036463939 -748.419913047247 -0.044876583308 -748.460371634146 -0.040458586900 -748.466441904521 -0.006070270375 -748.466770516387 -0.000328611866 -748.466787679864 -0.000017163476 -748.466790057782 -0.000002377918 -748.466790070113 -0.000000012331 -748.466790070225 -0.000000000113 -748.466790070223 0.000000000002 -748.466790070 10 7.466279455553e+02 -2.345541901663e+03 5.658564650696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7335255098 LenY= 7335200368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT67.900S 2024-08-21T20:30:24.000 -89.17424 -24.77306 -24.77305 -19.20668 -19.20663 -8.22271 -6.18824 -6.18679 -6.18269 -1.34304 -1.28065 -1.16589 -1.10133 -0.73838 -0.64662 -0.59161 -0.57356 -0.53118 -0.52031 -0.49861 -0.49413 -0.44952 -0.43753 -0.40154 -0.38837 -0.05855 -0.00960 0.01821 0.04233 0.04530 0.04601 0.05820 0.11518 0.15261 0.16762 0.16764 0.18129 0.18446 0.20303 0.24262 0.24956 0.25970 0.26679 0.27469 0.27664 0.27716 0.29378 0.30663 0.31201 0.35615 0.36799 0.38888 0.39687 0.40776 0.51816 0.61055 0.61354 0.67052 0.75231 0.77614 0.80760 0.82029 0.86917 0.87926 0.89931 0.94536 0.94692 0.96304 0.99903 1.00254 1.01211 1.01256 1.05368 1.08815 1.11549 1.12053 1.17019 1.21844 1.24394 1.25913 1.26527 1.27172 1.27466 1.29261 1.29804 1.34825 1.34881 1.37253 1.41457 1.48656 1.57327 1.60428 1.62527 1.76511 1.78923 1.86097 1.95172 1.99126 2.00572 2.05016 2.06204 2.10117 2.10336 2.13317 2.19964 2.36329 2.40936 2.50850 2.57682 3.37353 3.38357 3.41070 3.42338 3.43498 3.50121 3.53557 3.59121 3.63999 3.69648 4.44870 4.46146 4.46411 4.48895 4.50971 4.51344 4.52534 4.59145 4.64368 4.66451 4.66601 4.71826 4.80846 4.88156 4.92596 4.95689 4.95843 4.97318 4.99121 4.99715 5.07640 5.10254 5.10434 5.13997 5.18632 5.24633 5.28970 5.50547 5.59383 5.59744 5.61941 5.80849 5.85477 5.86879 6.24902 6.27018 6.29775 6.30932 6.38546 6.53409 6.53896 6.54247 6.55077 6.55616 6.56233 6.59005 6.66518 6.67911 6.74763 6.80133 6.92897 6.93227 6.98981 7.27850 7.51957 9.23123 14.22767 14.23109 14.25297 14.27170 14.32305 14.35436 14.36836 14.45213 14.50562 14.69493 17.46541 17.68534 18.01469 19.19214 19.20170 19.21530 19.21556 19.25878 19.30168 19.31098 19.32695 19.36357 19.39581 49.94298 50.04229 66.80255 66.82278 190.22157 1-A. Mulliken charges: 1 1 2 3 4 5 S F F O O 1.143432 -0.195764 -0.195764 -0.376013 -0.375891 -0.00000 1.0413 0.0201 -0.0000 1.0415 -33.8663 -36.3738 -32.0089 0.0448 0.0000 0.0001 0.2167 -2.2908 2.0741 0.0448 0.0000 0.0001 8.7590 0.3496 -0.0000 6.4388 -0.0743 -0.0000 1.3225 0.0237 -0.0000 -0.0001 -121.8833 -139.2180 -104.9322 0.2413 0.0000 0.0877 0.0004 0.0000 0.0003 -44.9403 -37.1846 -40.0368 0.0002 0.0000 0.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Sulfuryl-fluoride CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-748.4667901 RMSD=4.847e-09 Dipole=-0.4097405,0.0000747,0.00087 Quadrupole=0.1617147,1.5420508,-1.7037655,0.0002529,-0.0012234,0.003908 PG=C01 [X(F2O2S1)] 0 0.1928884676 -0.0000367321 -0.0000650221 0 -0.8803969623 1.1744783654 0.0020514372 0 -0.8808247217 -1.174162427 -0.0007782628 0 0.8469078318 0.0013719227 -1.2694400367 0 0.8493219917 -0.0016837563 1.2680875876