Gaussian 16 GINC-CIBELES04 ALCAMI Optimization Metam CONF1 water EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 10 10 28 28 156 (5D, 7F) 6-311+G(d,p) 24 24 C1[X(C2H5NS2)] C1[X(C2H5NS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 102.15809999999999 0 1 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7536,-.5129,0;.4179,1.556,.0002;.7596,-1.0855,-.0003;2.203,-1.0396,.0003;-.0464,-.0332,-.0002;.3535,-2.0112,-.0002;2.5942,-1.539,.8852;2.5373,-.0078,-.0008;2.5948,-1.5411,-.8833;-2.2385,.7335,0; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461052/Gau-2090784.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461052/" 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 Metam CONF1 water 1 2 3 4 5 6 7 8 9 10 32 32 14 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 5 10 5 4 5 6 7 8 9 1.7732 1.3374 1.6557 1.4442 1.3255 1.0109 1.0889 1.0846 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 5 3 3 3 7 7 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 10 5 6 6 7 8 9 8 9 9 2 3 3 95.5675 125.6289 115.5078 118.8633 110.1715 109.7721 110.164 109.0509 108.6014 109.0507 121.9806 111.7563 126.2631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 10 10 5 5 5 6 6 6 4 4 6 6 1 1 3 3 3 3 3 3 3 3 3 3 5 5 4 4 4 4 4 4 5 5 5 5 2 3 7 8 9 7 8 9 1 2 1 2 0.0228 -179.9966 120.016 -0.0885 -120.188 -59.9483 179.9473 59.8478 -179.9657 0.0139 -0.0026 179.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 161 A 156 A 248 161 275.8815133933 10 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= 156 RedAO= T EigKep= 6.12D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Berny optimization. local minimum Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00734 0.01092 0.01761 0.02673 0.06334 0.07707 0.07721 0.12915 0.15575 0.16040 0.16085 0.16813 0.21650 0.24202 0.26176 0.26390 0.28485 0.34542 0.34942 0.36031 0.36148 0.40430 0.46231 0.58091 -1.64957112e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.40277 2.54500 3.17573 2.75873 2.51950 1.91616 2.06303 2.05243 2.06300 1.66148 2.20667 2.00701 2.06950 1.91185 1.91448 1.91165 1.91086 1.90402 1.91090 2.13016 1.94990 2.20313 -0.00017 3.14150 2.09543 -0.00236 -2.10008 -1.04570 3.13969 1.04197 -3.14154 0.00013 -0.00042 3.14125 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00016 0.00000 -0.00004 0.00004 0.00004 0.00006 0.00001 -0.00004 -0.00003 -0.00003 0.00006 -0.00017 0.00011 -0.00005 -0.00010 -0.00026 -0.00027 -0.00027 -0.00023 -0.00024 -0.00024 0.00001 -0.00004 -0.00003 -0.00008 -0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00016 0.00001 -0.00004 0.00004 0.00004 0.00006 0.00001 -0.00004 -0.00003 -0.00003 0.00006 -0.00017 0.00011 -0.00006 -0.00008 -0.00026 -0.00027 -0.00027 -0.00023 -0.00024 -0.00024 -0.00001 -0.00003 -0.00004 -0.00006 3.40273 2.54500 3.17571 2.75869 2.51951 1.91617 2.06306 2.05244 2.06302 1.66132 2.20668 2.00697 2.06954 1.91189 1.91454 1.91166 1.91082 1.90399 1.91087 2.13022 1.94973 2.20324 -0.00023 3.14142 2.09517 -0.00263 -2.10035 -1.04593 3.13945 1.04173 -3.14155 0.00011 -0.00046 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.000402 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.153430e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 5 10 5 4 5 6 7 8 9 1.8007 1.3468 1.6805 1.4599 1.3333 1.014 1.0917 1.0861 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 5 3 3 3 7 7 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 10 5 6 6 7 8 9 8 9 9 2 3 3 95.196 126.4332 114.9933 118.5735 109.5411 109.6918 109.5296 109.4841 109.0926 109.4865 122.0491 111.7208 126.23 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 5 6 6 6 4 4 6 1 1 3 3 3 3 3 3 3 3 3 5 5 4 4 4 4 4 4 5 5 5 2 3 7 8 9 7 8 9 1 2 1 -0.01 179.9944 120.0595 -0.1352 -120.3257 -59.9141 179.8912 59.7007 -179.9969 0.0077 -0.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0054648980 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7536,-.5129,0;.4179,1.556,.0002;.7596,-1.0855,-.0003;2.203,-1.0396,.0003;-.0464,-.0332,-.0002;.3535,-2.0112,-.0002;2.5942,-1.539,.8852;2.5373,-.0078,-.0008;2.5948,-1.5411,-.8833;-2.2385,.7335,0; 0.000000 2.999260 0.000000 2.577548 2.663521 0.000000 3.991471 3.150208 1.444157 0.000000 1.773248 1.655670 1.325494 2.464288 0.000000 2.585464 3.567812 1.010874 2.089207 2.018020 0.000000 4.554103 3.885729 2.087046 1.088883 3.166141 2.455179 0.000000 4.320458 2.633871 2.078854 1.084592 2.583818 2.963549 1.770022 0.000000 4.554749 3.887344 2.086948 1.088875 3.166953 2.454487 1.768537 1.770012 0.000000 1.337381 2.780862 3.506752 4.782365 2.322318 3.775159 5.413266 4.832990 5.414323 0.000000 C2H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7359,-.6838,0;.1867,1.6182,.0001;.826,-.9674,-.0003;2.2549,-.758,.0002;-.0942,-.0134,-.0002;.5277,-1.9333,-.0002;2.7003,-1.2097,.8852;2.4699,.3051,-.0009;2.7011,-1.2117,-.8833;-2.3592,.4994,-.0001; 4.0023391 2.5647408 1.5784833 -88.87139 -88.80619 -14.36854 -10.29231 -10.19807 -7.95943 -7.89475 -5.92317 -5.91895 -5.91375 -5.85873 -5.85328 -5.84981 -0.98479 -0.81294 -0.72754 -0.71022 -0.59214 -0.52540 -0.46003 -0.45454 -0.41693 -0.39587 -0.37762 -0.36223 -0.26953 -0.24129 -0.22709 -0.03971 -0.01522 0.00384 0.01863 0.02983 0.04326 0.04401 0.05619 0.06243 0.06987 0.07465 0.07607 0.10311 0.10894 0.11036 0.12757 0.12968 0.13912 0.15146 0.16578 0.16777 0.18821 0.19917 0.20307 0.22362 0.23524 0.25842 0.26495 0.28339 0.29286 0.31568 0.33466 0.34579 0.34854 0.37626 0.39467 0.42319 0.42691 0.47123 0.52713 0.53539 0.55483 0.56218 0.58613 0.61742 0.65163 0.67502 0.69329 0.70011 0.70534 0.74979 0.80101 0.80581 0.82060 0.84313 0.86289 0.88253 0.88847 0.92307 0.94979 1.01801 1.05115 1.05287 1.10332 1.10753 1.21895 1.24611 1.31494 1.44666 1.45336 1.46080 1.49952 1.50144 1.55270 1.55716 1.63691 1.67508 1.68947 1.69183 1.72679 1.72900 1.76973 1.78987 1.81932 1.86907 1.89727 1.94122 1.96878 2.05217 2.06808 2.13476 2.18773 2.26130 2.33627 2.43161 2.48680 2.49329 2.50254 2.53604 2.60274 2.61640 2.66666 2.79759 2.81595 2.88511 2.96611 3.11239 3.20123 3.36344 3.61339 3.74076 3.84661 3.92372 4.74457 4.88437 7.88822 7.95967 17.28058 17.34059 17.36620 17.37866 17.42834 17.53751 23.62251 23.94161 35.55283 189.04762 189.12684 1-A. 1.5051 -5.1591 0.0002 5.3742 -38.6159 -46.9948 -48.5800 -5.8122 0.0003 -0.0006 6.1143 -2.2645 -3.8498 -5.8122 0.0003 -0.0006 3.0184 -27.2115 0.0032 6.4020 -4.5879 0.0011 4.0051 -4.0007 -0.0009 0.0008 -516.9876 -374.1924 -72.1164 -29.7642 -0.0183 -11.8449 -0.0019 -0.0045 -0.0169 -162.8411 -112.0594 -80.7930 -0.0042 -0.0113 -7.1207 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0078,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; 0.000000 3.045999 0.000000 2.607100 2.692628 0.000000 4.040428 3.198616 1.459857 0.000000 1.800669 1.680524 1.333263 2.494116 0.000000 2.604893 3.598512 1.013987 2.100053 2.024589 0.000000 4.589916 3.932044 2.095033 1.091709 3.187859 2.456238 0.000000 4.378243 2.686580 2.092685 1.086100 2.618114 2.975152 1.778318 0.000000 4.590321 3.934694 2.094877 1.091691 3.189104 2.454818 1.778564 1.778330 0.000000 1.346754 2.815627 3.534513 4.833200 2.344226 3.796818 5.453616 4.893845 5.454941 0.000000 C2H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7593,-.6929,0;.1946,1.6438,0;.8328,-.9721,-.0001;2.2802,-.7814,0;-.0923,-.012,0;.5281,-1.9392,.0003;2.7095,-1.2447,.8904;2.5094,.2802,-.0023;2.7099,-1.2487,-.8881;-2.3794,.5026,.0002; 3.8861679 2.5049291 1.5379231 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= 161 161 161 161 161 MxSgAt= 10 MxSgA2= 10. 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= 156 RedAO= T EigKep= 6.67D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 161 161 161 161 161 MxSgAt= 10 MxSgA2= 10. 1 5.92149516e-01 -2.02974785e+00 9.02981291e-05 1 2 3 4 5 6 7 8 9 10 16 16 7 6 6 1 1 1 1 1 -0.009911895 -0.007733949 -0.000010938 0.004955056 0.017167061 -0.000007824 0.001198949 -0.005589550 -0.000007437 0.008369439 -0.000224857 -0.000011112 -0.003050603 -0.004027396 0.000035260 -0.000796567 -0.002472622 -0.000003785 0.000333859 -0.001151851 0.002074060 0.000411712 0.000981881 -0.000001711 0.000336421 -0.001160122 -0.002065439 -0.001846370 0.004211404 -0.000001073 0.017167061 0.004640828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -930.464559089461 -930.464560594628 -0.000001505167 -930.464560594930 -0.000000000302 -930.464560635931 -0.000000041002 -930.464560640146 -0.000000004214 -930.464560640200 -0.000000000054 -930.464560640251 -0.000000000051 -930.464560640241 0.000000000010 -930.464560640 8 9.286884490670e+02 -2.751105492037e+03 6.193435274029e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1340534197 LenY= 1340507835 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) PT651.900S 2024-08-21T21:13:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S N C C H H H H H -0.212175 -0.637049 -0.099852 -0.320862 0.274091 0.351802 0.171385 0.171749 0.171324 0.129587 -0.00000 -88.87331 -88.80861 -14.37125 -10.29716 -10.20146 -7.96057 -7.89627 -5.92437 -5.92021 -5.91486 -5.86045 -5.85476 -5.85138 -0.97942 -0.80628 -0.72311 -0.70898 -0.59055 -0.52194 -0.45784 -0.45210 -0.41614 -0.39720 -0.37553 -0.36077 -0.27011 -0.24088 -0.22768 -0.04249 -0.01805 0.00160 0.01766 0.02953 0.04193 0.04368 0.05595 0.06207 0.06962 0.07337 0.07430 0.10209 0.10535 0.10842 0.12714 0.12782 0.13682 0.14819 0.16454 0.16793 0.18756 0.19827 0.19946 0.21841 0.23450 0.25687 0.26410 0.28353 0.29253 0.31595 0.33110 0.34584 0.34668 0.37340 0.39195 0.42299 0.42391 0.46732 0.52633 0.53200 0.55244 0.56024 0.58480 0.61569 0.64705 0.67710 0.69000 0.69575 0.70565 0.74547 0.79978 0.80632 0.81915 0.83933 0.86464 0.87611 0.88807 0.91803 0.94227 1.01004 1.04065 1.05128 1.09813 1.10459 1.21782 1.23821 1.31018 1.43773 1.44794 1.45269 1.49227 1.49801 1.54482 1.55000 1.62719 1.66109 1.68738 1.68940 1.72505 1.72550 1.76666 1.79264 1.81344 1.85319 1.88841 1.94175 1.96082 2.04324 2.06413 2.11645 2.17204 2.25026 2.33352 2.42592 2.47729 2.48721 2.49964 2.53301 2.59954 2.60986 2.64990 2.79175 2.79581 2.87911 2.95214 3.08869 3.18120 3.34272 3.59536 3.73180 3.83286 3.91944 4.72349 4.85466 7.86954 7.93985 17.27895 17.33881 17.35824 17.37257 17.42480 17.51945 23.60167 23.92603 35.53517 189.02623 189.10344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S N C C H H H H H -0.202844 -0.627949 -0.095387 -0.317652 0.239812 0.350840 0.173901 0.173678 0.173811 0.131790 -0.00000 6.27761391e-01 -2.08489110e+00 2.70299678e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5956 -5.2993 0.0007 5.5343 -38.3617 -47.0527 -48.7603 -6.0093 -0.0010 -0.0008 6.3632 -2.3278 -4.0354 -6.0093 -0.0010 -0.0008 3.7718 -27.9807 0.0054 6.6546 -5.1143 0.0000 4.1999 -4.2273 -0.0030 -0.0009 -525.8350 -384.2501 -72.7099 -31.3435 -0.0105 -12.2394 0.0079 0.0118 -0.0040 -165.9376 -114.2147 -82.7433 0.0048 -0.0154 -7.4689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(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 -930.4645606 4.84E-9 1.345E-5 3.6976971,-0.6974791,-3.000218,-5.0566465,-0.0013589,-0.0007475 C01 [X(C2H5N1S2)] 0.3992591 -2.1404316 -0.0005184 0.000003891 -0.000042261 0.000000370 -0.000017897 -0.000004643 0.000002569 -0.000018156 -0.000005715 -0.000001804 -0.000020820 0.000013293 0.000001394 0.000014450 0.000034411 -0.000001067 0.000012229 -0.000008354 -0.000003004 0.000011942 0.000010334 0.000006992 0.000002006 0.000009361 -0.000002450 0.000009282 0.000005354 -0.000003723 0.000003075 -0.000011781 0.000000722 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0079,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; Gaussian 16 GINC-CIBELES04 ALCAMI Optimization Metam CONF1 water EM64L-G16RevC.01 24 C1[X(C2H5NS2)] 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 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0078,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; Optimization Metam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 32 32 14 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 1 1 1 1 1 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 5 10 5 4 5 6 7 8 9 1.8007 1.3468 1.6805 1.4599 1.3333 1.014 1.0917 1.0861 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 4 4 5 3 3 3 7 7 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 10 5 6 6 7 8 9 8 9 9 2 3 3 95.196 126.4332 114.9933 118.5735 109.5411 109.6918 109.5296 109.4841 109.0926 109.4865 122.0491 111.7208 126.23 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 5 5 5 6 6 6 4 4 6 6 1 1 3 3 3 3 3 3 3 3 3 3 5 5 4 4 4 4 4 4 5 5 5 5 2 3 7 8 9 7 8 9 1 2 1 2 -0.01 179.9944 120.0595 -0.1352 -120.3257 -59.9141 179.8912 59.7007 -179.9969 0.0077 -0.0241 179.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00149 0.00229 0.00535 0.01732 0.05910 0.05927 0.06405 0.12497 0.12895 0.13667 0.16528 0.17639 0.17749 0.20186 0.23257 0.26369 0.30342 0.33301 0.33563 0.34769 0.36020 0.36883 0.45056 0.55329 Angle between quadratic step and forces= 80.73 degrees. 1 2 0.00106308 0.00000075 0.00000073 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.40277 2.54500 3.17573 2.75873 2.51950 1.91616 2.06303 2.05243 2.06300 1.66148 2.20667 2.00701 2.06950 1.91185 1.91448 1.91165 1.91086 1.90402 1.91090 2.13016 1.94990 2.20313 -0.00017 3.14150 2.09543 -0.00236 -2.10008 -1.04570 3.13969 1.04197 -3.14154 0.00013 -0.00042 3.14125 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00012 -0.00001 -0.00005 0.00006 0.00014 0.00005 -0.00009 -0.00007 -0.00003 -0.00001 0.00006 -0.00016 0.00010 -0.00052 -0.00053 -0.00214 -0.00218 -0.00215 -0.00169 -0.00173 -0.00170 -0.00006 -0.00007 -0.00052 -0.00053 0.00003 0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00012 -0.00001 -0.00005 0.00006 0.00014 0.00005 -0.00009 -0.00007 -0.00003 -0.00001 0.00006 -0.00016 0.00010 -0.00052 -0.00053 -0.00214 -0.00218 -0.00215 -0.00169 -0.00173 -0.00170 -0.00006 -0.00007 -0.00052 -0.00053 3.40280 2.54500 3.17567 2.75869 2.51950 1.91617 2.06308 2.05244 2.06300 1.66137 2.20667 2.00696 2.06955 1.91199 1.91454 1.91157 1.91079 1.90399 1.91089 2.13022 1.94974 2.20323 -0.00069 3.14097 2.09329 -0.00453 -2.10223 -1.04739 3.13797 1.04028 3.14159 0.00007 -0.00095 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.002948 0.001063 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.117193e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 161 A 156 A 156 248 161 28 28 272.6117739764 10 10 10 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 -0.0056060356 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.045999 0.000000 2.607100 2.692628 0.000000 4.040428 3.198616 1.459857 0.000000 1.800669 1.680524 1.333263 2.494116 0.000000 2.604893 3.598512 1.013987 2.100053 2.024589 0.000000 4.589916 3.932044 2.095033 1.091709 3.187859 2.456238 0.000000 4.378243 2.686580 2.092685 1.086100 2.618114 2.975152 1.778318 0.000000 4.590321 3.934694 2.094877 1.091691 3.189104 2.454818 1.778564 1.778330 0.000000 1.346754 2.815627 3.534513 4.833200 2.344226 3.796818 5.453616 4.893845 5.454941 0.000000 C2H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7593,-.6929,0;.1946,1.6438,0;.8328,-.9721,-.0001;2.2802,-.7814,0;-.0923,-.012,0;.5281,-1.9392,.0003;2.7095,-1.2447,.8904;2.5094,.2802,-.0023;2.7099,-1.2487,-.8881;-2.3794,.5026,.0002; 3.8861679 2.5049291 1.5379231 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= 156 RedAO= T EigKep= 6.67D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 161 161 161 161 161 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -930.464560640244 -930.464560640 1 9.286884498951e+02 -2.751105492270e+03 6.193435268079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1340534197 LenY= 1340507835 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= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 3065 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=82883042. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.09D-14 3.03D-09 XBig12= 1.30D+02 8.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.09D-14 3.03D-09 XBig12= 3.21D+01 1.45D+00. 30 vectors produced by pass 2 Test12= 1.09D-14 3.03D-09 XBig12= 3.62D-01 1.36D-01. 30 vectors produced by pass 3 Test12= 1.09D-14 3.03D-09 XBig12= 1.61D-03 9.03D-03. 30 vectors produced by pass 4 Test12= 1.09D-14 3.03D-09 XBig12= 3.46D-06 3.23D-04. 24 vectors produced by pass 5 Test12= 1.09D-14 3.03D-09 XBig12= 5.05D-09 1.05D-05. 10 vectors produced by pass 6 Test12= 1.09D-14 3.03D-09 XBig12= 8.50D-12 6.51D-07. 3 vectors produced by pass 7 Test12= 1.09D-14 3.03D-09 XBig12= 9.79D-15 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 187 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.733 1.338 126.104 0.008 -0.001 68.234 120.763 4.176 154.633 0.006 -0.000 72.691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT575S 2024-08-21T21:14:44.000 -88.87331 -88.80861 -14.37125 -10.29716 -10.20146 -7.96057 -7.89627 -5.92437 -5.92021 -5.91486 -5.86045 -5.85476 -5.85138 -0.97942 -0.80628 -0.72311 -0.70898 -0.59055 -0.52194 -0.45784 -0.45210 -0.41614 -0.39720 -0.37553 -0.36077 -0.27011 -0.24088 -0.22768 -0.04249 -0.01805 0.00160 0.01766 0.02953 0.04193 0.04368 0.05595 0.06207 0.06962 0.07337 0.07430 0.10209 0.10535 0.10842 0.12714 0.12782 0.13682 0.14819 0.16454 0.16793 0.18756 0.19827 0.19946 0.21841 0.23450 0.25687 0.26410 0.28353 0.29253 0.31595 0.33110 0.34584 0.34668 0.37340 0.39195 0.42299 0.42391 0.46732 0.52633 0.53200 0.55244 0.56024 0.58480 0.61569 0.64705 0.67710 0.69000 0.69575 0.70565 0.74547 0.79978 0.80632 0.81915 0.83933 0.86464 0.87611 0.88807 0.91803 0.94227 1.01004 1.04065 1.05128 1.09813 1.10459 1.21782 1.23821 1.31018 1.43773 1.44794 1.45269 1.49227 1.49801 1.54482 1.55000 1.62719 1.66109 1.68738 1.68940 1.72505 1.72550 1.76666 1.79264 1.81344 1.85319 1.88841 1.94175 1.96082 2.04324 2.06413 2.11645 2.17204 2.25026 2.33352 2.42592 2.47729 2.48721 2.49964 2.53301 2.59954 2.60986 2.64990 2.79175 2.79581 2.87911 2.95214 3.08869 3.18120 3.34272 3.59536 3.73180 3.83286 3.91944 4.72349 4.85466 7.86954 7.93985 17.27895 17.33881 17.35824 17.37257 17.42480 17.51945 23.60167 23.92603 35.53517 189.02623 189.10344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S N C C H H H H H -0.202843 -0.627949 -0.095387 -0.317652 0.239812 0.350840 0.173901 0.173678 0.173811 0.131790 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S S N C C -0.071053 -0.627949 0.255453 0.203738 0.239812 -0.00000 6.27760862e-01 -2.08489175e+00 2.70180378e-04 1.15733100e+02 1.33777584e+00 1.26103507e+02 8.24303460e-03 -9.17064720e-04 6.82337310e+01 -131.8324 -18.1313 -0.0039 -0.0034 -0.0030 23.9750 27.2878 116.8391 191.3003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -131.8023 115.5560 191.1107 253.9242 302.9327 433.9340 549.6851 568.2070 634.3173 878.1744 907.7341 1056.0361 1142.9436 1170.5842 1381.1903 1464.4974 1475.0032 1477.5588 1571.7674 2669.0209 3051.6194 3113.9602 3170.9868 3554.4366 1.0416 1.8513 1.4069 4.2303 8.1068 6.4918 4.2390 1.3004 5.5500 1.2630 6.6812 1.8329 1.2945 2.1964 2.0834 1.2136 1.0373 1.1256 1.6625 1.0385 1.0353 1.1059 1.1015 1.0774 0.0107 0.0146 0.0303 0.1607 0.4383 0.7202 0.7546 0.2474 1.3157 0.5739 3.2435 1.2043 0.9964 1.7732 2.3416 1.5335 1.3297 1.4478 2.4199 4.3586 5.6802 6.3185 6.5259 8.0198 0.0286 18.7858 46.6353 2.0447 6.3953 28.0691 25.0353 107.9967 10.0301 162.5742 223.6144 146.1248 0.4070 143.1649 357.1002 20.0868 19.2090 46.4777 317.4756 28.9910 42.7081 20.5719 1.4152 189.3801 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.06 -0.50 -0.29 -0.00 0.00 0.57 -0.06 0.50 -0.29 0.00 -0.00 -0.05 -0.00 -0.00 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.18 0.00 -0.00 -0.11 -0.00 0.00 0.08 0.00 0.00 0.36 0.17 0.05 -0.17 -0.00 -0.00 -0.22 -0.17 -0.05 -0.17 -0.00 -0.00 0.80 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.14 -0.00 -0.00 0.10 0.00 0.00 -0.04 -0.00 0.00 -0.02 -0.16 -0.07 0.14 0.00 0.00 0.23 0.16 0.07 0.14 0.00 -0.00 0.90 -0.12 0.06 0.00 0.12 -0.16 -0.00 0.03 -0.05 0.00 -0.01 0.34 0.00 -0.04 -0.12 0.00 0.18 -0.09 0.00 0.12 0.47 0.00 -0.33 0.40 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0.31 0.57 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.09 0.10 -0.21 0.20 0.91 -0.00 -0.10 0.10 0.21 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.30 0.95 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 16 7 6 6 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 16 16 7 6 6 1 1 1 1 1 31.97207 31.97207 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 106.98634 464.40124 720.47596 1173.49250 0.99308 -0.11745 -0.0 0.11745 0.99308 -0.0 0.0 0.0 1.0 asymmetric 1 0.18651 0.12022 0.07381 3.88617 2.50493 1.53792 186229.7 166.26 274.97 365.34 435.85 624.33 790.87 817.52 912.64 1263.50 1306.03 1519.40 1644.44 1684.21 1987.22 2107.09 2122.20 2125.88 2261.42 3840.13 4390.60 4480.29 4562.34 5114.04 0.070931 0.076938 0.077882 0.040489 -930.393629 -930.387623 -930.386678 -930.424071 48.279 20.001 78.700 0.000 0.000 0.000 0.889 2.981 39.919 0.889 2.981 27.465 46.502 14.039 11.316 1 0.608 1.937 3.173 2 0.634 1.852 2.217 3 0.665 1.756 1.703 4 0.694 1.668 1.401 5 0.795 1.396 0.846 6 0.905 1.140 0.545 7 0.924 1.100 0.508 0.237792e-18 -18.623802 -42.882889 0.100517e+15 14.002238 32.241344 0.243730e-31 -31.613091 -72.791832 1 0.177026e+01 0.248037 0.571125 2 0.104682e+01 0.019873 0.045760 3 0.767183e+00 -0.115101 -0.265030 4 0.626745e+00 -0.202909 -0.467216 5 0.400297e+00 -0.397618 -0.915549 6 0.285581e+00 -0.544271 -1.253229 7 0.271341e+00 -0.566485 -1.304381 0.103027e+02 1.012949 2.332401 1 0.233951e+01 0.369126 0.849943 2 0.166010e+01 0.220135 0.506880 3 0.141573e+01 0.150982 0.347648 4 0.130175e+01 0.114529 0.263712 5 0.114050e+01 0.057095 0.131465 6 0.107581e+01 0.031735 0.073073 7 0.106888e+01 0.028929 0.066612 0.100000e+01 0.000000 0.000000 0.434957e+08 7.638446 17.588173 0.224307e+06 5.350842 12.320769 r ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5956 -5.2993 0.0007 5.5343 -38.3617 -47.0527 -48.7603 -6.0093 -0.0010 -0.0008 6.3632 -2.3278 -4.0354 -6.0093 -0.0010 -0.0008 3.7718 -27.9807 0.0054 6.6546 -5.1143 0.0000 4.1999 -4.2273 -0.0030 -0.0009 -525.8350 -384.2500 -72.7099 -31.3435 -0.0105 -12.2394 0.0079 0.0118 -0.0040 -165.9376 -114.2147 -82.7433 0.0048 -0.0154 -7.4689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(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 -930.4645606 2.147E-9 1.343E-5 0.0709312 0.0769381 -930.3876225 -930.3866783 -930.4240713 3.6976991,-0.6974803,-3.0002187,-5.0566462,-0.0013584,-0.0007477 C01 [X(C2H5N1S2)] 0.3992585 -2.1404322 -0.0005186 -1.0138785 -0.1914955 -0.0003205 -0.226759 -0.1917481 -0.0000732 -0.0003163 -0.0000714 -0.0901262 -0.6422308 -0.4208389 -0.0002493 -0.2677335 -1.5903633 -0.0005033 -0.0001282 -0.0005301 -0.3587397 -1.1133149 0.5976108 -0.0001292 0.5273333 -1.679985 -0.0003636 0.0005708 -0.0013911 -0.3561066 0.617456 -0.2432341 0.0003696 0.1270883 -0.0119453 -0.000097 -0.0000367 0.0006687 0.2913107 1.8564689 0.0969931 0.0005722 -0.0222875 2.7862872 0.0011422 0.0003564 0.001446 -0.1064177 0.1511173 0.0298305 0.0000177 -0.0388673 0.3859948 -0.0000046 -0.0000697 0.0001908 0.4023433 -0.0493388 0.1042984 -0.0104793 0.0424519 0.1075498 0.0941395 -0.0826244 0.107299 -0.0482374 0.0904071 0.0341881 -0.0001362 -0.102616 0.0094649 0.0004354 -0.000013 0.0001802 0.1262613 -0.0489739 0.1041114 0.0104289 0.0429474 0.1067954 -0.094593 0.082306 -0.1076982 -0.0473065 0.1522877 -0.1114638 -0.000074 -0.0815576 0.0779495 -0.0000825 -0.0000449 -0.000094 0.1870188 116.1405598|2.4185053|125.6960318|0.020277|0.0224411|68.2337461 0.000003900 -0.000042240 0.000000373 -0.000017886 -0.000004610 0.000002568 -0.000018144 -0.000005695 -0.000001806 -0.000020814 0.000013292 0.000001395 0.000014408 0.000034344 -0.000001063 0.000012227 -0.000008354 -0.000003003 0.000011941 0.000010334 0.000006993 0.000002007 0.000009364 -0.000002449 0.000009282 0.000005354 -0.000003724 0.000003079 -0.000011790 0.000000716 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0079,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 C1[X(C2H5NS2)] 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 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0078,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; 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 Metam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 32 32 14 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 1 1 1 1 1 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 161 A 156 A 156 248 161 28 28 272.6117739764 10 10 10 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 -0.0056060356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.045999 0.000000 2.607100 2.692628 0.000000 4.040428 3.198616 1.459857 0.000000 1.800669 1.680524 1.333263 2.494116 0.000000 2.604893 3.598512 1.013987 2.100053 2.024589 0.000000 4.589916 3.932044 2.095033 1.091709 3.187859 2.456238 0.000000 4.378243 2.686580 2.092685 1.086100 2.618114 2.975152 1.778318 0.000000 4.590321 3.934694 2.094877 1.091691 3.189104 2.454818 1.778564 1.778330 0.000000 1.346754 2.815627 3.534513 4.833200 2.344226 3.796818 5.453616 4.893845 5.454941 0.000000 C2H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7593,-.6929,0;.1946,1.6438,0;.8328,-.9721,-.0001;2.2802,-.7814,0;-.0923,-.012,0;.5281,-1.9392,.0003;2.7095,-1.2447,.8904;2.5094,.2802,-.0023;2.7099,-1.2487,-.8881;-2.3794,.5026,.0002; 3.8861679 2.5049291 1.5379231 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= 156 RedAO= T EigKep= 6.67D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 161 161 161 161 161 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -930.464560640251 -930.464560640 1 9.286884490911e+02 -2.751105493027e+03 6.193435283689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1340534197 LenY= 1340507835 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. PT34.900S 2024-08-21T21:14:49.000 -88.87331 -88.80861 -14.37125 -10.29716 -10.20146 -7.96057 -7.89627 -5.92437 -5.92021 -5.91486 -5.86045 -5.85476 -5.85138 -0.97942 -0.80628 -0.72311 -0.70898 -0.59055 -0.52194 -0.45784 -0.45210 -0.41614 -0.39720 -0.37553 -0.36077 -0.27011 -0.24088 -0.22768 -0.04249 -0.01805 0.00160 0.01766 0.02953 0.04193 0.04368 0.05595 0.06207 0.06962 0.07337 0.07430 0.10209 0.10535 0.10842 0.12714 0.12782 0.13682 0.14819 0.16454 0.16793 0.18756 0.19827 0.19946 0.21841 0.23450 0.25687 0.26410 0.28353 0.29253 0.31595 0.33110 0.34584 0.34668 0.37340 0.39195 0.42299 0.42391 0.46732 0.52633 0.53200 0.55244 0.56024 0.58480 0.61569 0.64705 0.67710 0.69000 0.69575 0.70565 0.74547 0.79978 0.80632 0.81915 0.83933 0.86464 0.87611 0.88807 0.91803 0.94227 1.01004 1.04065 1.05128 1.09813 1.10459 1.21782 1.23821 1.31018 1.43773 1.44794 1.45269 1.49227 1.49801 1.54482 1.55000 1.62719 1.66109 1.68738 1.68940 1.72505 1.72550 1.76666 1.79264 1.81344 1.85319 1.88841 1.94175 1.96082 2.04324 2.06413 2.11645 2.17204 2.25026 2.33352 2.42592 2.47729 2.48721 2.49964 2.53301 2.59954 2.60986 2.64990 2.79175 2.79581 2.87911 2.95214 3.08869 3.18120 3.34272 3.59536 3.73180 3.83286 3.91944 4.72349 4.85466 7.86954 7.93985 17.27895 17.33881 17.35824 17.37257 17.42480 17.51945 23.60167 23.92603 35.53517 189.02623 189.10344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S N C C H H H H H -0.202844 -0.627949 -0.095388 -0.317652 0.239812 0.350840 0.173901 0.173678 0.173811 0.131790 0.00000 1.5956 -5.2993 0.0007 5.5343 -38.3617 -47.0527 -48.7603 -6.0093 -0.0010 -0.0008 6.3632 -2.3278 -4.0354 -6.0093 -0.0010 -0.0008 3.7718 -27.9806 0.0054 6.6546 -5.1143 0.0000 4.1999 -4.2273 -0.0030 -0.0009 -525.8350 -384.2501 -72.7099 -31.3435 -0.0105 -12.2394 0.0079 0.0118 -0.0040 -165.9376 -114.2147 -82.7433 0.0048 -0.0154 -7.4689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(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-CIBELES04 ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Metam CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-930.4645606 RMSD=2.208e-09 Dipole=0.3992591,-2.1404311,-0.0005185 Quadrupole=3.6976965,-0.6974787,-3.0002178,-5.0566463,-0.0013585,-0.0007476 PG=C01 [X(C2H5N1S2)] 0 -1.7824042144 -0.5221544739 -0.0005389147 0 0.4121084667 1.5902432439 0.000854697 0 0.7644839573 -1.0792273818 -0.0002135081 0 2.2239562188 -1.0457292822 0.0002024705 0 -0.0517258038 -0.0250018385 0.0000953768 0 0.3572628555 -2.0078504409 -0.0003704308 0 2.6005989191 -1.5530034905 0.8905067831 0 2.5663690064 -0.0150194598 -0.0015960501 0 2.6009701119 -1.5562696219 -0.8880538431 0 -2.2699308592 0.7332590473 0.0000716504 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 C1[X(C2H5NS2)] 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 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0078,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; 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 Metam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 32 32 14 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 1 1 1 1 1 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 161 A 156 A 156 248 161 28 28 272.6117739764 10 10 10 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 -0.0056060356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.045999 0.000000 2.607100 2.692628 0.000000 4.040428 3.198616 1.459857 0.000000 1.800669 1.680524 1.333263 2.494116 0.000000 2.604893 3.598512 1.013987 2.100053 2.024589 0.000000 4.589916 3.932044 2.095033 1.091709 3.187859 2.456238 0.000000 4.378243 2.686580 2.092685 1.086100 2.618114 2.975152 1.778318 0.000000 4.590321 3.934694 2.094877 1.091691 3.189104 2.454818 1.778564 1.778330 0.000000 1.346754 2.815627 3.534513 4.833200 2.344226 3.796818 5.453616 4.893845 5.454941 0.000000 C2H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7593,-.6929,0;.1946,1.6438,0;.8328,-.9721,-.0001;2.2802,-.7814,0;-.0923,-.012,0;.5281,-1.9392,.0003;2.7095,-1.2447,.8904;2.5094,.2802,-.0023;2.7099,-1.2487,-.8881;-2.3794,.5026,.0002; 3.8861679 2.5049291 1.5379231 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= 156 RedAO= T EigKep= 6.67D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 161 161 161 161 161 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -930.464560640251 -930.464560640 1 9.286884490911e+02 -2.751105493027e+03 6.193435283689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1340534197 LenY= 1340507835 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 3.7528 330.38 0.0003 0.000 28 29 0.70639 -930.326647646 2 Singlet-A 4.7024 263.66 0.0116 0.000 26 29 -0.11911 27 29 0.35628 28 30 0.59039 3 Singlet-A 4.9714 249.40 0.2263 0.000 26 29 -0.13635 27 29 0.54736 28 30 -0.38053 28 31 0.11499 4 Singlet-A 5.0552 245.26 0.0004 0.000 26 30 -0.10515 27 30 0.69334 5 Singlet-A 5.3919 229.94 0.0632 0.000 26 29 -0.29267 27 29 -0.18458 28 31 0.59461 28 32 0.11751 6 Singlet-A 5.5624 222.90 0.0037 0.000 26 30 0.68055 26 31 0.10219 27 30 0.11740 7 Singlet-A 5.5929 221.68 0.3330 0.000 26 29 0.60656 27 29 0.10748 28 31 0.32114 8 Singlet-A 5.7363 216.14 0.0133 0.000 27 31 0.69124 9 Singlet-A 5.9794 207.35 0.0437 0.000 28 31 -0.12966 28 32 0.65256 28 33 0.16266 10 Singlet-A 6.2228 199.24 0.0050 0.000 28 32 -0.17789 28 33 0.66358 28 34 -0.11300 PT455.900S 2024-08-21T21:15:47.000 -88.87331 -88.80861 -14.37125 -10.29716 -10.20146 -7.96057 -7.89627 -5.92437 -5.92021 -5.91486 -5.86045 -5.85476 -5.85138 -0.97942 -0.80628 -0.72311 -0.70898 -0.59055 -0.52194 -0.45784 -0.45210 -0.41614 -0.39720 -0.37553 -0.36077 -0.27011 -0.24088 -0.22768 -0.04249 -0.01805 0.00160 0.01766 0.02953 0.04193 0.04368 0.05595 0.06207 0.06962 0.07337 0.07430 0.10209 0.10535 0.10842 0.12714 0.12782 0.13682 0.14819 0.16454 0.16793 0.18756 0.19827 0.19946 0.21841 0.23450 0.25687 0.26410 0.28353 0.29253 0.31595 0.33110 0.34584 0.34668 0.37340 0.39195 0.42299 0.42391 0.46732 0.52633 0.53200 0.55244 0.56024 0.58480 0.61569 0.64705 0.67710 0.69000 0.69575 0.70565 0.74547 0.79978 0.80632 0.81915 0.83933 0.86464 0.87611 0.88807 0.91803 0.94227 1.01004 1.04065 1.05128 1.09813 1.10459 1.21782 1.23821 1.31018 1.43773 1.44794 1.45269 1.49227 1.49801 1.54482 1.55000 1.62719 1.66109 1.68738 1.68940 1.72505 1.72550 1.76666 1.79264 1.81344 1.85319 1.88841 1.94175 1.96082 2.04324 2.06413 2.11645 2.17204 2.25026 2.33352 2.42592 2.47729 2.48721 2.49964 2.53301 2.59954 2.60986 2.64990 2.79175 2.79581 2.87911 2.95214 3.08869 3.18120 3.34272 3.59536 3.73180 3.83286 3.91944 4.72349 4.85466 7.86954 7.93985 17.27895 17.33881 17.35824 17.37257 17.42480 17.51945 23.60167 23.92603 35.53517 189.02623 189.10344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S N C C H H H H H -0.202844 -0.627949 -0.095388 -0.317652 0.239812 0.350840 0.173901 0.173678 0.173811 0.131790 0.00000 1.5956 -5.2993 0.0007 5.5343 -38.3617 -47.0527 -48.7603 -6.0093 -0.0010 -0.0008 6.3632 -2.3278 -4.0354 -6.0093 -0.0010 -0.0008 3.7718 -27.9806 0.0054 6.6546 -5.1143 0.0000 4.1999 -4.2273 -0.0030 -0.0009 -525.8350 -384.2501 -72.7099 -31.3435 -0.0105 -12.2394 0.0079 0.0118 -0.0040 -165.9376 -114.2147 -82.7433 0.0048 -0.0154 -7.4689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(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-CIBELES04 ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Metam CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-930.4645606 RMSD=2.208e-09 PG=C01 [X(C2H5N1S2)] 0 -1.7824042144 -0.5221544739 -0.0005389147 0 0.4121084667 1.5902432439 0.000854697 0 0.7644839573 -1.0792273818 -0.0002135081 0 2.2239562188 -1.0457292822 0.0002024705 0 -0.0517258038 -0.0250018385 0.0000953768 0 0.3572628555 -2.0078504409 -0.0003704308 0 2.6005989191 -1.5530034905 0.8905067831 0 2.5663690064 -0.0150194598 -0.0015960501 0 2.6009701119 -1.5562696219 -0.8880538431 0 -2.2699308592 0.7332590473 0.0000716504 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 C1[X(C2H5NS2)] 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 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7824,-.5222,-.0005;.4121,1.5902,.0009;.7645,-1.0792,-.0002;2.224,-1.0457,.0002;-.0517,-.025,.0001;.3573,-2.0078,-.0004;2.6006,-1.553,.8905;2.5664,-.015,-.0016;2.601,-1.5563,-.8881;-2.2699,.7333,.0001; 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 Metam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 32 32 14 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 1 1 1 1 1 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 286 A 256 A 256 373 286 28 28 272.6117739764 10 10 10 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 -0.0056060356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.045999 0.000000 2.607100 2.692628 0.000000 4.040428 3.198616 1.459857 0.000000 1.800669 1.680524 1.333263 2.494116 0.000000 2.604893 3.598512 1.013987 2.100053 2.024589 0.000000 4.589916 3.932044 2.095033 1.091709 3.187859 2.456238 0.000000 4.378243 2.686580 2.092685 1.086100 2.618114 2.975152 1.778318 0.000000 4.590321 3.934694 2.094877 1.091691 3.189104 2.454818 1.778564 1.778330 0.000000 1.346754 2.815627 3.534513 4.833200 2.344226 3.796818 5.453616 4.893845 5.454941 0.000000 C2H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 102.15809999999999 AuxInfo=1/0/N:4;5;3;1;2;6;7;8;9;10/rA:10nS0S0N0C0C0H0H0H0H0H0/rB:;;;;;;;;;/rC:-1.7593,-.6929,0;.1946,1.6438,0;.8328,-.9721,-.0001;2.2802,-.7814,0;-.0923,-.012,0;.5281,-1.9392,.0003;2.7095,-1.2447,.8904;2.5094,.2802,-.0023;2.7099,-1.2487,-.8881;-2.3794,.5026,.0002; 3.8861679 2.5049291 1.5379231 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= 256 RedAO= T EigKep= 5.22D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 286 286 286 286 286 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -930.466015554176 -930.485187521025 -0.019171966848 -930.484778929649 0.000408591375 -930.485493912086 -0.000714982437 -930.485502429753 -0.000008517667 -930.485503145404 -0.000000715651 -930.485503371914 -0.000000226510 -930.485503383745 -0.000000011831 -930.485503384866 -0.000000001121 -930.485503384928 -0.000000000063 -930.485503385 10 9.286027019271e+02 -2.751179627159e+03 6.194824669203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 874319102 LenY= 874236865 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. PT183.900S 2024-08-21T21:16:19.000 -88.87189 -88.80753 -14.37004 -10.29450 -10.19957 -7.95825 -7.89448 -5.92170 -5.91789 -5.91330 -5.85813 -5.85331 -5.85005 -0.97625 -0.80248 -0.71942 -0.70673 -0.58834 -0.51968 -0.45720 -0.45059 -0.41441 -0.39615 -0.37474 -0.35935 -0.26994 -0.24044 -0.22652 -0.04388 -0.02060 -0.00084 0.01579 0.02778 0.03969 0.04326 0.05156 0.05966 0.06768 0.07053 0.07189 0.09868 0.10411 0.10571 0.12285 0.12595 0.13302 0.14035 0.14705 0.16155 0.16356 0.18195 0.18967 0.20851 0.21870 0.23581 0.23896 0.25108 0.25207 0.25985 0.26154 0.27886 0.29510 0.30181 0.30791 0.32279 0.32978 0.34125 0.35596 0.35750 0.37141 0.39121 0.40511 0.41848 0.42524 0.42968 0.45363 0.47937 0.49799 0.53998 0.54890 0.55211 0.57736 0.57806 0.61307 0.62138 0.63660 0.65583 0.66241 0.66626 0.69073 0.71081 0.72201 0.73405 0.79493 0.80536 0.81000 0.83156 0.84469 0.86518 0.87039 0.90034 0.92052 0.96970 0.98091 0.98809 0.99865 1.00922 1.02777 1.03415 1.04823 1.05027 1.06435 1.07031 1.08144 1.08313 1.12415 1.13131 1.14998 1.18185 1.19305 1.20746 1.23494 1.26913 1.29032 1.32905 1.33061 1.40063 1.42056 1.45869 1.48668 1.51625 1.53018 1.56370 1.61827 1.65229 1.65441 1.68283 1.69446 1.70927 1.71983 1.76710 1.78358 1.82404 1.82434 1.84600 1.86398 1.89346 1.93248 1.94574 1.97104 2.01046 2.03357 2.05213 2.09812 2.09971 2.13629 2.20302 2.23893 2.25328 2.25697 2.37091 2.38687 2.45289 2.47135 2.51819 2.55641 2.62959 2.70131 2.71755 2.75487 2.80960 2.83389 2.86035 2.92140 3.04434 3.05735 3.10563 3.12918 3.19537 3.22869 3.25527 3.25911 3.34509 3.41054 3.45694 3.48055 3.50308 3.64414 3.65169 3.67899 3.70534 3.80124 3.81271 3.92054 3.94865 3.98269 4.00753 4.05898 4.16755 4.19935 4.24243 4.30017 4.30780 4.34445 4.39324 4.41299 4.42090 4.59473 4.63073 4.65373 4.67488 4.71708 4.73626 4.76830 4.78195 4.87055 4.87628 4.97678 5.01308 5.07695 5.25346 5.49603 5.54314 5.58425 5.76602 5.81319 6.09744 6.27342 7.12675 7.23448 7.27195 7.28624 7.32172 7.57797 7.63017 7.90862 7.93767 8.04100 8.29977 8.58991 10.30136 10.59200 10.71087 10.99859 11.24613 17.32799 17.43181 17.53616 17.64643 17.84251 17.94674 24.34533 24.46316 36.07806 189.29763 189.48925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S N C C H H H H H -0.384511 -0.636246 -0.600663 -0.085157 0.749961 0.247192 0.158971 0.187002 0.158977 0.204474 -0.00000 1.6478 -5.3660 0.0006 5.6133 -38.4198 -46.5665 -48.4863 -5.6510 -0.0011 -0.0007 6.0711 -2.0757 -3.9955 -5.6510 -0.0011 -0.0007 4.1220 -27.6636 0.0049 6.2808 -5.7094 -0.0006 4.1839 -4.4161 -0.0030 -0.0007 -527.6692 -381.8005 -71.9808 -29.7109 -0.0118 -11.5213 0.0078 0.0113 -0.0039 -164.8911 -113.6688 -81.9751 0.0053 -0.0154 -6.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(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-CIBELES04 ALCAMI 2024-08-21T00:00:00.000 0 Single Point Metam CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-930.4855034 RMSD=8.661e-09 Dipole=0.4168246,-2.1687305,-0.0005693 Quadrupole=3.5423927,-0.5718572,-2.9705354,-4.7530446,-0.001314,-0.0005664 PG=C01 [X(C2H5N1S2)] 0 -1.7824042144 -0.5221544739 -0.0005389147 0 0.4121084667 1.5902432439 0.000854697 0 0.7644839573 -1.0792273818 -0.0002135081 0 2.2239562188 -1.0457292822 0.0002024705 0 -0.0517258038 -0.0250018385 0.0000953768 0 0.3572628555 -2.0078504409 -0.0003704308 0 2.6005989191 -1.5530034905 0.8905067831 0 2.5663690064 -0.0150194598 -0.0015960501 0 2.6009701119 -1.5562696219 -0.8880538431 0 -2.2699308592 0.7332590473 0.0000716504