Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Mecarbam CONF1060 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C10H20NO5PS2)] C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.21446099999986 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5436,.2392,1.8692;-3.4881,-.7216,-.5609;-1.644,-.4372,-.1004;-.779,.5709,-.9902;-.6372,-1.6707,-.2274;2.9388,.4258,-1.0679;.3277,2.6479,1.6696;2.5367,-.7321,.8016;1.9317,1.4874,.6118;.2597,.3364,2.1153;.8384,1.5687,1.4515;-1.3137,1.8712,-1.3358;-.923,-2.9124,.4493;2.3728,2.7393,-.0103;2.473,.2844,.1537;-1.8363,1.8759,-2.7487;.248,-3.8368,.2497;3.6019,-.6956,-1.6851;2.6151,-1.6408,-2.3245;.7147,-.6089,1.856;.3934,.4673,3.192;-.4863,2.5692,-1.2223;-2.0911,2.1648,-.6266;-1.8386,-3.3407,.0374;-1.0869,-2.7193,1.5124;2.2975,3.5426,.7147;1.7734,2.9943,-.8832;3.4146,2.6584,-.3009;-1.0596,1.5971,-3.4606;-2.1722,2.8828,-2.9979;-2.6818,1.1994,-2.8671;.0447,-4.778,.7605;1.1639,-3.4194,.6678;.4097,-4.0576,-.8052;4.2364,-1.2007,-.9568;4.247,-.2445,-2.436;3.1674,-2.4297,-2.8356;1.9603,-2.1149,-1.5946;1.9996,-1.1312,-3.0657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488922/Gau-472490.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488922/" 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 Mecarbam CONF1060 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.085 1.8226 1.9219 1.5988 1.5973 1.4478 1.4427 1.315 1.4416 1.2137 1.2071 1.3809 1.4659 1.3965 1.5146 1.0807 1.0929 1.5064 1.0885 1.0925 1.5053 1.0916 1.0928 1.0846 1.0892 1.0845 1.0899 1.0903 1.0893 1.0899 1.0898 1.0899 1.5087 1.09 1.0879 1.0902 1.0892 1.09 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|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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.097 108.6952 107.1646 107.1749 118.6284 118.1293 95.8365 119.9543 120.1634 118.4888 116.4933 123.8513 118.6738 111.2402 109.7263 105.0992 116.4657 106.7114 106.8362 119.6511 118.9382 121.4104 110.7831 105.6818 110.4405 111.0673 111.1709 107.5127 108.1942 109.0807 109.5098 111.1954 110.7388 108.0991 109.1422 111.9869 109.8209 108.907 107.5269 109.348 124.7858 110.4496 124.7366 111.3848 108.9112 111.6754 107.8466 108.8635 108.0286 108.8461 111.573 111.598 107.9255 107.8422 108.9183 111.5856 110.0097 104.2255 111.9353 110.802 107.9518 108.7035 112.4548 111.3843 107.6843 107.7905 108.6521 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|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|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|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|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|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 176.6219 -54.0386 47.8999 77.2777 -53.0621 -167.6091 -76.3476 47.0747 173.6391 68.4989 -54.571 178.5035 -101.3228 138.2863 22.298 -175.046 63.8635 -54.2554 -1.3609 176.7876 84.3229 -40.5403 -156.0531 -2.3348 177.8736 -170.8198 9.3885 39.6194 -81.0477 157.2626 -151.2725 88.0604 -33.6294 145.9003 -35.95 -22.3502 155.7994 50.4012 -129.8057 177.1294 -3.0775 -63.709 116.0841 -57.6087 -176.4292 64.348 59.5215 -59.299 -178.5218 179.1912 60.3707 -58.8521 179.7874 60.7968 -61.3097 -60.4424 -179.433 58.4606 59.7642 -59.2264 178.6671 176.0221 -64.8384 57.4026 -60.1959 58.9436 -178.8154 60.3636 179.5032 -58.2559 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|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|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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 581 A 562 A 886 581 2202.9016263663 39 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= 562 RedAO= T EigKep= 7.88D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 31 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00288 0.00422 0.00456 0.00678 0.00705 0.00848 0.01116 0.01275 0.01562 0.01786 0.02252 0.02553 0.03203 0.04394 0.05110 0.05158 0.05431 0.05578 0.05629 0.05698 0.05718 0.05761 0.05822 0.05978 0.05992 0.06027 0.06099 0.06670 0.07190 0.07497 0.07715 0.08504 0.11024 0.11218 0.11406 0.11656 0.11803 0.13064 0.13519 0.13780 0.13860 0.14708 0.15309 0.15791 0.15917 0.15983 0.15994 0.16000 0.16013 0.16029 0.16053 0.16136 0.16215 0.16371 0.16629 0.16658 0.21869 0.22046 0.22507 0.23122 0.23608 0.23793 0.24729 0.24874 0.25508 0.25554 0.25839 0.29195 0.30026 0.31431 0.31470 0.31813 0.31954 0.32261 0.33531 0.34488 0.34512 0.34518 0.34629 0.34696 0.34785 0.34793 0.34808 0.34821 0.34839 0.34876 0.34892 0.35006 0.35038 0.35062 0.35114 0.35266 0.35494 0.35568 0.35893 0.36831 0.38331 0.38952 0.42201 0.42724 0.43401 0.47450 0.48897 0.51609 0.57585 0.64110 0.94604 1.01267 1.31066 2.63032 -2.29714955e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.01155 3.50491 3.69093 3.03648 3.03380 2.77251 2.76738 2.50868 2.76986 2.31908 2.29572 2.62215 2.79592 2.66395 2.87021 2.04393 2.06079 2.85401 2.06304 2.06341 2.85406 2.06354 2.06489 2.05499 2.06037 2.04888 2.06111 2.06636 2.06429 2.06595 2.06360 2.06417 2.86151 2.05978 2.05733 2.06664 2.06001 2.06372 1.76649 1.91893 1.87753 1.86724 2.05202 2.05809 1.66713 2.13665 2.13795 2.05240 2.02249 2.16767 2.08283 1.94330 1.90519 1.82119 2.01286 1.86470 1.90608 2.08168 2.07702 2.12418 1.87505 1.87722 1.90147 1.95586 1.94586 1.90622 1.86633 1.89135 1.89349 1.95489 1.94915 1.90646 1.89496 1.92952 1.90652 1.90876 1.90464 1.91910 2.17674 1.93233 2.17361 1.93686 1.90111 1.93179 1.89542 1.90277 1.89508 1.90326 1.93326 1.93418 1.89606 1.89370 1.90256 1.93626 1.89386 1.80348 1.96132 1.95330 1.90839 1.89705 1.94270 1.93283 1.89583 1.89328 1.90115 3.05981 -0.96914 0.80529 1.47088 -0.77122 -2.80700 -1.26482 0.91136 3.10229 1.16893 -1.00296 3.09378 -2.73307 1.44148 -0.62273 -3.10407 1.06871 -0.99930 0.00696 3.11554 1.45821 -0.70448 -2.72898 -0.10773 3.00669 -3.09483 0.01959 0.82927 -1.26460 2.90456 -2.45883 1.73048 -0.38354 2.60907 -0.56546 -0.37304 2.73561 1.11843 -1.99606 -2.98162 0.18708 -0.85975 2.30894 -1.02253 -3.10833 1.09256 1.03577 -1.05003 -3.13233 -3.10467 1.09271 -0.98959 3.13971 1.05395 -1.06006 -1.07396 3.12347 1.00946 1.07082 -1.01493 -3.12894 3.08032 -1.11557 1.00213 -1.07921 1.00808 3.12578 1.07600 -3.11990 -1.00220 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 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0.00003 0.00012 0.00004 0.00013 -0.00027 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 -0.00030 -0.00031 -0.00030 0.00007 0.00004 0.00007 0.00006 0.00003 0.00006 0.00005 0.00002 0.00005 -0.00035 -0.00033 -0.00034 -0.00042 -0.00040 -0.00040 -0.00036 -0.00034 -0.00035 4.01158 3.50493 3.69091 3.03648 3.03387 2.77249 2.76740 2.50866 2.76988 2.31910 2.29572 2.62209 2.79593 2.66397 2.87023 2.04393 2.06079 2.85402 2.06306 2.06341 2.85407 2.06354 2.06489 2.05499 2.06037 2.04889 2.06111 2.06636 2.06429 2.06595 2.06360 2.06417 2.86150 2.05977 2.05733 2.06664 2.06002 2.06372 1.76652 1.91892 1.87754 1.86722 2.05204 2.05810 1.66711 2.13673 2.13786 2.05238 2.02252 2.16767 2.08280 1.94330 1.90518 1.82119 2.01287 1.86471 1.90608 2.08167 2.07703 2.12417 1.87506 1.87724 1.90149 1.95581 1.94585 1.90623 1.86632 1.89135 1.89352 1.95487 1.94915 1.90647 1.89495 1.92950 1.90652 1.90876 1.90465 1.91912 2.17677 1.93232 2.17359 1.93686 1.90111 1.93177 1.89542 1.90278 1.89508 1.90329 1.93326 1.93416 1.89607 1.89371 1.90255 1.93620 1.89384 1.80350 1.96132 1.95334 1.90841 1.89704 1.94272 1.93282 1.89584 1.89328 1.90115 3.05977 -0.96916 0.80526 1.47095 -0.77114 -2.80691 -1.26487 0.91133 3.10227 1.16910 -1.00277 3.09395 -2.73283 1.44177 -0.62248 -3.10386 1.06894 -0.99909 0.00685 3.11542 1.45822 -0.70442 -2.72895 -0.10794 3.00638 -3.09505 0.01928 0.82910 -1.26476 2.90440 -2.45901 1.73032 -0.38370 2.60895 -0.56559 -0.37317 2.73548 1.11848 -1.99592 -2.98159 0.18720 -0.85972 2.30907 -1.02280 -3.10861 1.09229 1.03550 -1.05031 -3.13260 -3.10497 1.09240 -0.98989 3.13978 1.05400 -1.05999 -1.07390 3.12350 1.00952 1.07087 -1.01491 -3.12889 3.07997 -1.11591 1.00179 -1.07963 1.00768 3.12538 1.07563 -3.12024 -1.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001386 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.044156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1228 1.8547 1.9532 1.6068 1.6054 1.4672 1.4644 1.3275 1.4657 1.2272 1.2148 1.3876 1.4795 1.4097 1.5189 1.0816 1.0905 1.5103 1.0917 1.0919 1.5103 1.092 1.0927 1.0875 1.0903 1.0842 1.0907 1.0935 1.0924 1.0933 1.092 1.0923 1.5142 1.09 1.0887 1.0936 1.0901 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.2125 109.9467 107.5745 106.9849 117.5721 117.9199 95.5193 122.4209 122.4956 117.5936 115.8804 124.1983 119.3371 111.3428 109.1595 104.3466 115.3285 106.8396 109.2103 119.2714 119.0044 121.7063 107.4323 107.5569 108.9461 112.0624 111.4894 109.2182 106.933 108.3663 108.489 112.0068 111.6782 109.2322 108.5732 110.5535 109.2357 109.3636 109.1276 109.9566 124.7178 110.7141 124.5389 110.974 108.9255 110.6835 108.5994 109.0206 108.5799 109.049 110.7679 110.8206 108.636 108.5011 109.0086 110.9397 108.51 103.3316 112.3752 111.916 109.3427 108.6928 111.3087 110.7432 108.623 108.4771 108.928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 175.3144 -55.5279 46.1398 84.275 -44.1875 -160.829 -72.4691 52.2171 177.7482 66.975 -57.4656 177.2608 -156.5936 82.5905 -35.6799 -177.85 61.2326 -57.2559 0.399 178.5073 83.5492 -40.3637 -156.359 -6.1723 172.2708 -177.3209 1.1222 47.5138 -72.4563 166.4192 -140.8808 99.1491 -21.9754 149.489 -32.3987 -21.3734 156.7389 64.0816 -114.3656 -170.8341 10.7187 -49.2603 132.2926 -58.5865 -178.0941 62.5988 59.3452 -60.1625 -179.4695 -177.8845 62.6078 -56.6993 179.892 60.387 -60.7369 -61.5333 178.9617 57.8378 61.3536 -58.1514 -179.2753 176.4895 -63.9176 57.4176 -61.8341 57.7588 179.094 61.6501 -178.757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500233550 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5436,.2392,1.8692;-3.4881,-.7216,-.5609;-1.644,-.4372,-.1005;-.779,.5709,-.9902;-.6372,-1.6707,-.2274;2.9388,.4258,-1.0679;.3277,2.6479,1.6696;2.5367,-.7321,.8016;1.9317,1.4874,.6118;.2597,.3364,2.1153;.8384,1.5686,1.4515;-1.3137,1.8712,-1.3358;-.923,-2.9124,.4493;2.3728,2.7393,-.0103;2.473,.2844,.1537;-1.8363,1.8759,-2.7487;.248,-3.8368,.2498;3.6019,-.6956,-1.6851;2.6151,-1.6408,-2.3245;.7147,-.6089,1.856;.3934,.4674,3.192;-.4863,2.5692,-1.2223;-2.0911,2.1648,-.6266;-1.8387,-3.3407,.0374;-1.0869,-2.7193,1.5123;2.2975,3.5426,.7147;1.7734,2.9943,-.8832;3.4146,2.6584,-.3009;-1.0596,1.5971,-3.4606;-2.1722,2.8828,-2.9978;-2.6818,1.1994,-2.8671;.0447,-4.778,.7605;1.1639,-3.4194,.6678;.4097,-4.0576,-.8052;4.2364,-1.2007,-.9568;4.247,-.2445,-2.436;3.1674,-2.4297,-2.8356;1.9603,-2.1149,-1.5946;1.9996,-1.1312,-3.0657; 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1.773598 1.775754 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3430358 0.2631327 0.2341462 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= 572 572 572 572 572 MxSgAt= 39 MxSgA2= 39. 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= 562 RedAO= T EigKep= 1.01D-05 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 2.78471267e+00 9.98930662e-01 6.62436537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008113158 0.001448857 0.009724247 -0.015421607 -0.002623708 -0.005566217 0.003763209 -0.000253868 0.001933530 0.005840126 -0.002003677 -0.001363966 0.006663348 0.001263883 -0.004414899 0.000690126 0.009084597 -0.009362693 -0.006118114 0.016702352 0.003516911 0.000761694 -0.013168931 0.007241797 -0.000311563 0.003073652 0.001221493 0.004995598 -0.003135169 0.004450666 0.003148841 -0.010902674 0.000373898 -0.001537755 0.011980999 -0.002179125 -0.002176791 -0.010327529 0.005398269 0.003837717 0.007466985 -0.003296160 -0.000405171 0.001814434 0.002740646 -0.001625324 0.000247271 -0.003642529 0.002825970 -0.002253135 -0.000371617 0.007129176 -0.007588007 -0.005453225 -0.002928821 -0.003507196 -0.001242956 0.000586530 0.000232400 -0.002624108 -0.000418534 0.001384828 0.000053674 0.001497624 -0.000788468 0.000848813 -0.000041788 -0.001387695 0.000906860 -0.000684958 0.000458976 -0.001297325 0.000384316 0.001479607 0.000548534 -0.001665504 0.000295901 0.001843433 -0.001350787 -0.001022327 -0.000841804 0.001003927 -0.002216277 -0.000790268 0.002066019 -0.001139072 -0.000370503 -0.000703772 0.002507742 -0.000312979 -0.000766143 -0.001441663 0.000345820 -0.000853384 -0.002031930 0.001262996 0.000998873 0.001884436 0.000388867 -0.000120475 0.000757044 -0.001998093 -0.001181947 0.000730205 0.002472865 0.000096215 0.001818375 -0.000509325 0.001583337 -0.001566049 -0.001163372 -0.000600793 0.000736881 0.002246758 -0.000846258 0.001987949 -0.000718913 0.016702352 0.004289285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.19982289339 -1962.19982583989 -0.000002946492 -1962.19982583552 0.000000004368 -1962.19982587689 -0.000000041371 -1962.19982587843 -0.000000001540 -1962.19982587857 -0.000000000141 -1962.19982587866 -0.000000000092 -1962.19982588 7 1.957218848709e+03 -9.071283811257e+03 2.933141616312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79979.300S 2024-09-20T09:41:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.301335 -0.300805 -0.224594 -0.005256 0.067154 -0.020760 -0.294687 -0.345234 0.155974 -0.381446 -0.362494 -0.114646 -0.297707 -0.272958 -0.091540 -0.590049 -0.537518 -0.124016 -0.450664 0.271317 0.278572 0.210112 0.231517 0.216466 0.215677 0.194428 0.203883 0.191791 0.163914 0.169107 0.163814 0.171675 0.166791 0.168257 0.187394 0.186579 0.170302 0.164248 0.164067 -0.00000 -88.87192 -88.81850 -77.19807 -19.18157 -19.16535 -19.16534 -19.12714 -19.12314 -14.38198 -10.35178 -10.31009 -10.23272 -10.23184 -10.22897 -10.21960 -10.20068 -10.16035 -10.15885 -10.15724 -7.95815 -7.90637 -6.68029 -5.92189 -5.91824 -5.91206 -5.87072 -5.86308 -5.86291 -4.84226 -4.84220 -4.84036 -1.13645 -1.08896 -1.07428 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2.19597 2.21074 2.21646 2.24055 2.28397 2.30212 2.31201 2.32160 2.34774 2.35423 2.35668 2.37783 2.44799 2.46539 2.47596 2.48296 2.49034 2.49758 2.50241 2.51455 2.51700 2.52886 2.53748 2.54536 2.56214 2.57964 2.58468 2.59398 2.60375 2.61014 2.61457 2.62313 2.62974 2.63535 2.64184 2.64830 2.66834 2.67850 2.68628 2.69490 2.69886 2.71661 2.72186 2.73696 2.77446 2.78485 2.78747 2.79976 2.80883 2.82620 2.83939 2.85130 2.86065 2.86366 2.87219 2.89064 2.89263 2.90342 2.91902 2.92698 2.93002 2.93711 2.94791 2.96352 2.97235 2.99259 3.00716 3.02536 3.06411 3.09516 3.11072 3.11921 3.13671 3.14705 3.19431 3.23086 3.26071 3.27795 3.31519 3.32128 3.33344 3.33894 3.36684 3.42264 3.44168 3.44760 3.58042 3.60163 3.65515 3.77859 3.78836 3.81495 3.81686 3.82441 3.82651 3.82930 3.83180 3.83559 3.84380 3.84854 3.85684 3.87857 3.93302 3.99690 4.01419 4.01577 4.03193 4.13895 4.17015 4.24256 4.24845 4.26417 4.84009 4.92198 5.09025 5.10284 5.10846 5.14244 5.18408 5.20908 5.21646 5.22974 5.25124 5.41910 5.45960 5.54386 5.66602 5.81040 5.91732 7.20099 7.94178 7.99589 13.95608 14.00191 14.05636 17.34873 17.35876 17.36958 17.44766 17.46821 17.52365 23.82229 23.83042 23.86350 23.87651 23.88851 23.89253 23.96157 23.98826 24.00968 24.02802 35.54341 49.91769 49.92875 49.94685 50.01208 50.02903 163.34169 189.13528 189.19313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.300546 -0.297064 -0.251807 -0.012282 0.022666 -0.033368 -0.340456 -0.324444 0.122513 -0.438969 -0.158425 -0.111523 -0.215960 -0.314812 -0.093390 -0.637181 -0.511122 -0.146855 -0.454867 0.270638 0.277103 0.215480 0.201906 0.215344 0.214928 0.195372 0.208930 0.190812 0.169352 0.176592 0.171351 0.171639 0.167441 0.168640 0.189278 0.191742 0.171584 0.163484 0.165182 -0.00000 2.17448285e+00 1.96276000e+00 1.06818850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5270 4.9888 0.2715 7.4505 -136.6237 -142.2887 -131.2163 -2.5627 17.8094 -4.9868 0.0858 -5.5791 5.4933 -2.5627 17.8094 -4.9868 115.8732 100.6139 -8.5579 7.3113 44.8053 -23.2272 11.0110 -5.5085 28.1904 5.5327 -3466.9932 -2507.9874 -1751.4011 -77.2794 110.8907 83.1139 -61.7649 72.3878 2.0224 -938.7207 -911.8121 -699.5915 -18.5750 89.7244 -22.3440 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1962.1998259 8.53E-9 7.325E-6 -8.4712585,4.7170285,3.75423,0.2969454,-4.786597,-11.514735 C01 [X(C10H20N1O5P1S2)] 2.5958038 -0.3177244 -1.3240343 0.000005945 0.000002588 0.000005351 0.000006492 0.000001171 0.000019484 -0.000017346 0.000010853 0.000005805 -0.000008953 -0.000001591 0.000003503 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0.000002536 0.000005936 0.000003389 0.000007988 0.000004540 0.000003036 0.000002610 -0.000000268 0.000002206 0.000004420 -0.000007035 -0.000000493 -0.000007116 -0.000007303 -0.000005118 -0.000009936 -0.000009588 -0.000002999 -0.000003137 -0.000008298 -0.000007908 0.000005485 -0.000010527 -0.000004197 0.000000372 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5444,.2157,1.9417;-3.4541,-1.0109,-.5075;-1.6051,-.6369,-.0014;-.7449,.31,-.9738;-.5616,-1.8569,-.0111;2.4766,.5809,-1.3362;.5011,2.6846,2.0598;2.341,-.6952,.5154;1.7589,1.5551,.5636;.2844,.3298,2.2285;.8613,1.5967,1.6209;-1.2185,1.6288,-1.4085;-.7638,-3.0714,.7818;2.1021,2.8598,-.0438;2.1995,.3678,-.0556;-.5052,1.9636,-2.6969;.4418,-3.9518,.5531;2.9817,-.5507,-2.119;1.8425,-1.4118,-2.6227;.7521,-.5914,1.9084;.3829,.4251,3.3104;-.9859,2.3406,-.6141;-2.3006,1.5881,-1.5492;-1.6881,-3.549,.45;-.8626,-2.787,1.8322;2.3384,3.5613,.7528;1.264,3.2432,-.6263;2.9713,2.7397,-.6808;.5762,1.9654,-2.5554;-.8156,2.9592,-3.0258;-.7609,1.2437,-3.4778;.3272,-4.8714,1.1331;1.3557,-3.448,.8747;.5343,-4.217,-.5025;3.6846,-1.1114,-1.5029;3.52,-.0712,-2.9348;2.2548,-2.2058,-3.2517;1.297,-1.8695,-1.7972;1.147,-.821,-3.2225; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Mecarbam CONF1060 water EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5444,.2157,1.9417;-3.4541,-1.0109,-.5075;-1.6051,-.6369,-.0014;-.7449,.31,-.9738;-.5616,-1.8569,-.0111;2.4766,.5809,-1.3362;.5011,2.6846,2.0598;2.341,-.6952,.5154;1.7589,1.5551,.5636;.2844,.3298,2.2285;.8613,1.5966,1.6209;-1.2185,1.6288,-1.4085;-.7638,-3.0714,.7818;2.1021,2.8598,-.0438;2.1995,.3678,-.0556;-.5052,1.9636,-2.6969;.4418,-3.9518,.5531;2.9817,-.5507,-2.119;1.8425,-1.4118,-2.6227;.7521,-.5914,1.9084;.3829,.4251,3.3104;-.9859,2.3406,-.6141;-2.3006,1.5881,-1.5492;-1.6881,-3.549,.45;-.8626,-2.787,1.8322;2.3384,3.5613,.7528;1.264,3.2432,-.6263;2.9713,2.7397,-.6808;.5762,1.9654,-2.5554;-.8156,2.9592,-3.0258;-.7609,1.2437,-3.4778;.3272,-4.8714,1.1331;1.3557,-3.448,.8747;.5343,-4.217,-.5025;3.6846,-1.1114,-1.5029;3.52,-.0712,-2.9348;2.2548,-2.2058,-3.2517;1.297,-1.8695,-1.7972;1.147,-.821,-3.2225; Optimization Mecarbam CONF1060 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1228 1.8547 1.9532 1.6068 1.6054 1.4672 1.4644 1.3275 1.4657 1.2272 1.2148 1.3876 1.4795 1.4097 1.5189 1.0816 1.0905 1.5103 1.0917 1.0919 1.5103 1.092 1.0927 1.0875 1.0903 1.0842 1.0907 1.0935 1.0924 1.0933 1.092 1.0923 1.5142 1.09 1.0887 1.0936 1.0901 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.2125 109.9467 107.5745 106.9849 117.5721 117.9199 95.5193 122.4209 122.4956 117.5936 115.8804 124.1983 119.3371 111.3428 109.1595 104.3466 115.3285 106.8396 109.2103 119.2714 119.0044 121.7063 107.4323 107.5569 108.9461 112.0624 111.4894 109.2182 106.933 108.3663 108.489 112.0068 111.6782 109.2322 108.5732 110.5535 109.2357 109.3636 109.1276 109.9566 124.7178 110.7141 124.5389 110.974 108.9255 110.6835 108.5994 109.0206 108.5799 109.049 110.7679 110.8206 108.636 108.5011 109.0086 110.9397 108.51 103.3316 112.3752 111.916 109.3427 108.6928 111.3087 110.7432 108.623 108.4771 108.928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 175.3144 -55.5279 46.1398 84.275 -44.1875 -160.829 -72.4691 52.2171 177.7482 66.975 -57.4656 177.2608 -156.5936 82.5905 -35.6799 -177.85 61.2326 -57.2559 0.399 178.5073 83.5492 -40.3637 -156.359 -6.1723 172.2708 -177.3209 1.1222 47.5138 -72.4563 166.4192 -140.8808 99.1491 -21.9754 149.489 -32.3987 -21.3734 156.7389 64.0816 -114.3656 -170.8341 10.7187 -49.2603 132.2926 -58.5865 -178.0941 62.5988 59.3452 -60.1625 -179.4695 -177.8845 62.6078 -56.6993 179.892 60.387 -60.7369 -61.5333 178.9617 57.8378 61.3536 -58.1514 -179.2753 176.4895 -63.9176 57.4176 -61.8341 57.7588 179.094 61.6501 -178.757 -57.4217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00169 0.00249 0.00278 0.00299 0.00307 0.00480 0.00597 0.00704 0.00978 0.01182 0.01368 0.02378 0.02952 0.04178 0.04262 0.04286 0.04291 0.04420 0.04438 0.04447 0.04467 0.04490 0.04563 0.04647 0.05404 0.05915 0.05985 0.06009 0.06212 0.06346 0.06520 0.07977 0.08919 0.09291 0.09395 0.09408 0.09518 0.10620 0.10778 0.11634 0.12166 0.12349 0.12358 0.12408 0.12477 0.12565 0.12767 0.12902 0.13171 0.13258 0.13711 0.14258 0.15172 0.16467 0.16498 0.16534 0.17187 0.17687 0.17804 0.18112 0.19457 0.19822 0.20806 0.22662 0.22763 0.23695 0.24067 0.24463 0.25266 0.26292 0.26429 0.27063 0.27992 0.28239 0.29940 0.30830 0.31618 0.31947 0.32272 0.32887 0.33220 0.33429 0.33587 0.33619 0.33664 0.33737 0.33810 0.33925 0.34052 0.34294 0.34313 0.34355 0.34415 0.34623 0.34668 0.34886 0.35225 0.35286 0.35590 0.35860 0.36132 0.37628 0.39493 0.46768 0.50737 0.51547 0.75756 0.80955 0.89664 1.35097 Angle between quadratic step and forces= 79.36 degrees. 1 2 0.00077564 0.00000028 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.01155 3.50491 3.69093 3.03648 3.03380 2.77251 2.76738 2.50868 2.76986 2.31908 2.29572 2.62215 2.79592 2.66395 2.87021 2.04393 2.06079 2.85401 2.06304 2.06341 2.85406 2.06354 2.06489 2.05499 2.06037 2.04888 2.06111 2.06636 2.06429 2.06595 2.06360 2.06417 2.86151 2.05978 2.05733 2.06664 2.06001 2.06372 1.76649 1.91893 1.87753 1.86724 2.05202 2.05809 1.66713 2.13665 2.13795 2.05240 2.02249 2.16767 2.08283 1.94330 1.90519 1.82119 2.01286 1.86470 1.90608 2.08168 2.07702 2.12418 1.87505 1.87722 1.90147 1.95586 1.94586 1.90622 1.86633 1.89135 1.89349 1.95489 1.94915 1.90646 1.89496 1.92952 1.90652 1.90876 1.90464 1.91910 2.17674 1.93233 2.17361 1.93686 1.90111 1.93179 1.89542 1.90277 1.89508 1.90326 1.93326 1.93418 1.89606 1.89370 1.90256 1.93626 1.89386 1.80348 1.96132 1.95330 1.90839 1.89705 1.94270 1.93283 1.89583 1.89328 1.90115 3.05981 -0.96914 0.80529 1.47088 -0.77122 -2.80700 -1.26482 0.91136 3.10229 1.16893 -1.00296 3.09378 -2.73307 1.44148 -0.62273 -3.10407 1.06871 -0.99930 0.00696 3.11554 1.45821 -0.70448 -2.72898 -0.10773 3.00669 -3.09483 0.01959 0.82927 -1.26460 2.90456 -2.45883 1.73048 -0.38354 2.60907 -0.56546 -0.37304 2.73561 1.11843 -1.99606 -2.98162 0.18708 -0.85975 2.30894 -1.02253 -3.10833 1.09256 1.03577 -1.05003 -3.13233 -3.10467 1.09271 -0.98959 3.13971 1.05395 -1.06006 -1.07396 3.12347 1.00946 1.07082 -1.01493 -3.12894 3.08032 -1.11557 1.00213 -1.07921 1.00808 3.12578 1.07600 -3.11990 -1.00220 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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1.89508 1.90329 1.93326 1.93415 1.89607 1.89372 1.90254 1.93626 1.89382 1.80347 1.96132 1.95332 1.90841 1.89703 1.94275 1.93281 1.89584 1.89327 1.90115 3.05967 -0.96925 0.80512 1.47089 -0.77120 -2.80694 -1.26478 0.91142 3.10236 1.16944 -1.00244 3.09430 -2.73266 1.44193 -0.62232 -3.10388 1.06895 -0.99910 0.00673 3.11533 1.45802 -0.70465 -2.72915 -0.10796 3.00635 -3.09498 0.01933 0.82844 -1.26544 2.90371 -2.45974 1.72956 -0.38448 2.60865 -0.56586 -0.37339 2.73528 1.11848 -1.99590 -2.98160 0.18720 -0.85974 2.30906 -1.02277 -3.10859 1.09229 1.03550 -1.05032 -3.13262 -3.10494 1.09243 -0.98987 3.13988 1.05409 -1.05987 -1.07383 3.12357 1.00961 1.07097 -1.01482 -3.12878 3.07976 -1.11611 1.00161 -1.07982 1.00750 3.12521 1.07544 -3.12043 -1.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003193 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.010861e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2218.7655462463 39 39 39 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 -0.0539470774 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.339179 0.000000 2.122821 1.953158 0.000000 3.024596 3.049928 1.606836 0.000000 3.012446 3.054281 1.605418 2.378133 0.000000 5.200658 6.196252 4.463711 3.253071 4.114517 0.000000 3.208343 5.990912 4.440351 4.048906 5.103213 4.456622 0.000000 4.237981 5.893133 3.980210 3.570757 3.170446 2.252825 4.146510 0.000000 3.821688 5.908211 4.054686 3.191006 4.166130 2.252438 2.257570 2.324875 0.000000 1.854719 4.822866 3.078559 3.363702 3.242405 4.192395 2.370759 2.866163 2.539211 0.000000 2.792382 5.472835 3.701835 3.311712 4.076126 3.519326 1.227203 2.943506 1.387584 1.518851 0.000000 3.650618 3.574531 2.694864 1.467151 3.812327 3.841494 4.012606 4.666062 3.572047 4.144183 3.674768 0.000000 3.572060 3.625672 2.692219 3.809964 1.464434 5.322146 6.030311 3.918817 5.274116 3.841874 5.013551 5.205317 0.000000 4.922523 6.787424 5.096293 3.933427 5.416999 2.646550 2.649417 3.606663 1.479537 3.856005 2.430359 3.795339 6.638879 0.000000 4.246093 5.836818 3.935398 3.084774 3.546102 1.327534 3.567523 1.214843 1.409703 2.980947 2.472149 3.886338 4.616309 2.494006 0.000000 5.064793 4.726173 3.903536 2.400226 4.670389 3.557311 4.915197 5.048641 3.990480 5.249095 4.543749 1.510277 6.125261 3.826298 4.103550 0.000000 4.820919 4.995214 3.935251 4.679983 2.390384 5.315541 6.805538 3.770105 5.662234 4.600414 5.665807 6.143874 1.510302 7.036426 4.703037 6.815497 0.000000 6.128844 6.650424 5.052746 3.992446 4.324859 1.465749 5.838112 2.715050 3.623001 5.191516 4.805667 4.785053 5.366307 4.088040 2.390267 4.337523 5.015825 0.000000 5.912122 5.717359 4.399660 3.518193 3.577414 2.455155 6.364385 3.257189 4.354498 5.384667 5.293514 4.482059 4.597495 4.996479 3.143948 4.112211 4.301010 1.514243 0.000000 2.434465 4.868784 3.034165 3.370543 2.647977 3.856955 3.289132 2.115633 2.725812 1.081601 2.209608 4.451388 3.117305 4.188707 2.621516 5.414651 3.636642 4.603611 4.732089 0.000000 2.373094 5.600088 4.006014 4.431603 4.139075 5.098955 2.585179 3.591882 3.273460 1.090523 2.110879 5.126533 4.464817 4.487162 3.825347 6.264478 5.173367 6.097961 6.380131 1.770679 0.000000 3.370345 4.163577 3.102214 2.076222 4.261689 3.950559 3.078847 4.643252 3.088342 3.706421 2.993458 1.091716 5.593464 3.182907 3.788266 2.170578 6.557019 5.134809 5.110220 4.240358 4.576486 0.000000 3.826502 3.028314 2.798201 2.094054 4.154253 4.886825 4.698564 5.569571 4.576485 4.747329 4.477394 1.091908 5.431959 4.823598 4.896035 2.163658 6.529264 5.727264 5.226529 5.101461 5.671811 1.780134 0.000000 4.051983 3.236899 2.948057 4.219972 2.084403 6.131121 6.800095 4.937786 6.160059 4.700949 5.860697 5.521164 1.091981 7.462062 5.541648 6.456787 2.170119 6.115229 5.145210 4.102276 5.316431 6.025926 5.546329 0.000000 3.081100 3.917246 2.921765 4.180745 2.086494 5.703669 5.643591 4.046321 5.228377 3.344755 4.715199 5.488891 1.092695 6.648021 4.784649 6.573332 2.166614 5.949092 5.390184 2.726485 3.748914 5.682576 5.713472 1.781146 0.000000 5.261460 7.486412 5.809021 4.801946 6.192771 3.642310 2.419218 4.263151 2.096790 4.103572 2.606790 4.588865 7.322398 1.087455 3.297220 4.747603 7.751385 5.056726 6.030919 4.593182 4.494567 3.796011 5.541899 8.176831 7.191181 0.000000 4.862926 6.353887 4.865920 3.572123 5.451807 3.010382 2.847720 4.239632 2.123787 4.194981 2.814857 3.062868 6.780044 1.090300 3.077213 3.009161 7.337250 4.424096 5.097965 4.625124 4.920976 2.424268 4.036965 7.483783 6.850593 1.776949 0.000000 5.799980 7.441945 5.727657 4.449624 5.835967 2.309770 3.689956 3.691451 2.102750 4.635841 3.325116 4.395247 7.061102 1.084222 2.571531 4.093083 7.259284 3.591082 4.720222 4.767128 5.290264 3.977831 5.465581 7.907973 7.180440 1.769400 1.780795 0.000000 5.270904 5.412519 4.248807 2.643310 4.730479 2.648464 4.671502 4.429710 3.360769 5.064190 4.202198 2.156336 6.188780 3.071856 3.381784 1.090692 6.685307 3.508161 3.607368 5.147216 6.067716 2.519860 3.070933 6.675853 6.626166 4.073871 2.413948 3.138461 0.000000 5.721345 5.391162 4.764585 3.351701 5.687428 4.398752 5.260417 5.988139 4.634923 5.977562 5.124426 2.132573 7.132139 4.173097 4.962692 1.093471 7.883568 5.249822 5.131580 6.277806 6.928541 2.495558 2.503011 7.429520 7.524665 4.958591 3.187872 4.459511 1.773716 0.000000 5.571521 4.599906 4.041563 2.672502 4.655228 3.937849 5.859496 5.415361 4.772709 5.872819 5.362143 2.153984 6.063306 4.754023 4.609002 1.092376 6.684883 4.367249 3.815801 5.887984 6.932377 3.074812 2.491715 6.265512 6.667299 5.733654 4.028517 4.897984 1.777497 1.774867 0.000000 5.480481 5.647470 4.790885 5.695177 3.344657 6.359615 7.614623 4.677349 6.608662 5.315498 6.508392 7.148517 2.134011 8.019209 5.689229 7.879011 1.093252 6.024172 5.326364 4.370347 5.726905 7.535890 7.471677 2.505406 2.499833 8.677599 8.355859 8.258978 7.772264 8.939795 7.735542 0.000000 4.792921 5.566400 4.175738 4.685278 2.644361 4.730377 6.304268 2.945812 5.028978 4.153593 5.123464 6.132979 2.154784 6.417924 4.017146 6.745727 1.092008 4.472182 4.076083 3.097246 4.677650 6.419302 6.678831 3.074981 2.504934 7.078940 6.858137 6.581617 6.455815 7.808975 6.740647 1.775014 0.000000 5.472093 5.117303 4.200650 4.727762 2.648149 5.242782 7.361934 4.086918 5.996082 5.309799 6.197889 6.169757 2.155674 7.262887 4.898200 6.640420 1.092313 4.695109 3.751685 4.359406 6.009182 6.732370 6.544586 2.508505 3.073569 8.082846 7.496807 7.373344 6.514384 7.725675 6.352074 1.773761 1.778385 0.000000 6.400735 7.208486 5.519122 4.681940 4.561988 2.085881 6.102256 2.460092 3.884456 5.249945 5.006285 5.617659 5.371219 4.517068 2.547207 5.332519 4.776063 1.089986 2.176603 4.528493 6.035778 5.875362 6.565970 6.214616 5.882836 5.360515 5.058699 4.002001 4.498448 6.256213 5.404528 5.688422 4.066505 4.535379 0.000000 7.036467 7.444019 5.932265 4.709619 5.328843 2.017323 6.454104 3.699118 4.240936 6.106586 5.532235 5.260574 6.416030 4.354279 3.197939 4.516606 6.058031 1.088693 2.169980 5.602624 7.006533 5.613049 6.209092 7.118705 7.021925 5.309511 4.626515 3.644674 3.599675 5.290478 4.511097 7.055735 5.531660 5.658414 1.777473 0.000000 6.875196 6.445871 5.284310 4.529414 4.307543 3.388721 7.429860 4.059527 5.380155 6.351668 6.335767 5.492226 5.111711 5.997824 4.103804 5.030764 4.561956 2.133172 1.093620 5.611643 7.313437 6.174778 6.167903 5.572449 5.991752 7.021565 6.129066 5.619689 4.549787 6.012871 4.587381 5.481485 4.402060 3.816098 2.510025 2.501492 0.000000 5.138217 4.997335 3.628543 3.097957 2.577754 2.758322 6.020802 2.795912 4.185064 4.697758 4.887500 4.326270 3.513215 5.107774 2.975469 4.330089 3.254432 2.163556 1.090110 3.957568 5.673537 4.933152 4.995899 4.096478 4.321837 6.089441 5.245185 5.029397 3.974960 5.411848 4.092792 4.305645 3.103934 2.787220 2.522339 3.077309 1.773629 0.000000 5.915049 5.345769 4.240666 3.148834 3.782274 2.700234 6.372568 3.925999 4.511650 5.637591 5.420842 3.858443 4.974909 4.956324 3.542717 3.280211 4.955246 2.157996 1.092074 5.151264 6.694485 4.620460 4.526521 5.382059 5.783919 6.035548 4.824094 4.739993 2.921410 4.263799 2.822764 6.004083 4.871556 4.393915 3.079137 2.505262 1.773598 1.775754 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4915,-1.7555,-1.1024;-3.2688,-.6019,1.4784;-1.6546,-.2893,.4241;-.252,-.2456,1.2067;-1.4828,1.1428,-.2809;2.579,1.1245,.3753;1.5155,-2.848,-1.3423;1.4192,1.2923,-1.5488;2.1861,-.7655,-.7854;.0026,-1.154,-2.022;1.2855,-1.6429,-1.3723;.1754,-1.3152,2.1154;-2.4669,1.6787,-1.2237;3.3003,-1.3882,-.0373;1.9994,.6299,-.7118;1.1779,-.7197,3.0754;-1.9348,3.0067,-1.7076;2.5058,2.5734,.5841;1.197,2.9602,1.2401;-.0697,-.0831,-2.155;-.0645,-1.6418,-2.9951;.6122,-2.1094,1.5069;-.699,-1.7045,2.6408;-3.4204,1.7854,-.7023;-2.5834,.9671,-2.0448;3.7339,-2.1736,-.6519;2.9405,-1.8181,.8978;4.0566,-.6385,.1668;2.0302,-.3002,2.5394;1.539,-1.5059,3.744;.7155,.065,3.6785;-2.6449,3.4382,-2.418;-.9733,2.879,-2.2093;-1.8118,3.7025,-.8746;2.6514,3.0692,-.3756;3.3592,2.7776,1.2286;1.2073,4.0362,1.4354;.3481,2.7316,.5955;1.0711,2.4371,2.1904; 0.3430358 0.2631327 0.2341462 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= 562 RedAO= T EigKep= 1.01D-05 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.19982587853 -1962.19982588 1 1.957218849006e+03 -9.071283829244e+03 2.933141634003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.78D+02 4.60D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 3.36D+01 7.42D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.53D-01 7.78D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 2.50D-03 4.82D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 1.43D-05 2.95D-04. 93 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 2.39D-08 1.13D-05. 34 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 3.73D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 5.01D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 715 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.075 -4.510 300.487 -8.142 10.198 288.459 308.309 1.134 307.277 -15.857 10.171 300.081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28273.200S 2024-09-20T10:41:29.000 -88.87192 -88.81850 -77.19807 -19.18158 -19.16535 -19.16534 -19.12714 -19.12314 -14.38198 -10.35178 -10.31009 -10.23272 -10.23184 -10.22897 -10.21960 -10.20068 -10.16035 -10.15885 -10.15724 -7.95815 -7.90637 -6.68029 -5.92189 -5.91824 -5.91206 -5.87072 -5.86308 -5.86291 -4.84226 -4.84220 -4.84036 -1.13645 -1.08896 -1.07428 -1.04495 -1.04303 -0.95621 -0.81972 -0.78854 -0.77785 -0.75946 -0.74372 -0.72140 -0.69492 -0.66950 -0.65291 -0.62329 -0.62086 -0.57257 -0.55692 -0.53530 -0.52887 -0.51613 -0.51061 -0.50164 -0.48521 -0.48056 -0.47762 -0.46866 -0.45808 -0.44673 -0.44211 -0.42925 -0.42561 -0.41595 -0.41260 -0.40630 -0.39682 -0.39471 -0.38911 -0.38541 -0.38067 -0.37848 -0.36792 -0.36145 -0.35687 -0.34578 -0.34201 -0.32388 -0.31729 -0.31271 -0.30668 -0.29894 -0.28896 -0.27788 -0.25689 -0.25262 -0.05072 -0.01952 -0.00347 0.00654 0.01118 0.01458 0.01623 0.01821 0.02655 0.02788 0.03446 0.03601 0.03770 0.03950 0.05210 0.05280 0.05860 0.06217 0.06363 0.06474 0.06723 0.07473 0.07982 0.08403 0.08753 0.08869 0.09188 0.09485 0.09576 0.09900 0.10146 0.10483 0.10842 0.11408 0.11622 0.11690 0.12482 0.12805 0.12968 0.13217 0.13572 0.13877 0.14183 0.14584 0.14848 0.15251 0.15337 0.15852 0.16119 0.16525 0.16714 0.17261 0.17540 0.17702 0.17955 0.18517 0.18907 0.19259 0.19552 0.19820 0.20155 0.20431 0.20896 0.21029 0.21212 0.21498 0.21905 0.22065 0.22441 0.22715 0.22965 0.23217 0.23427 0.24391 0.24540 0.24657 0.25286 0.25888 0.26179 0.26351 0.26800 0.26907 0.27133 0.28259 0.28593 0.28869 0.29583 0.29986 0.30164 0.30565 0.31217 0.31518 0.32095 0.32487 0.32894 0.33525 0.33585 0.34189 0.34281 0.34727 0.35052 0.35267 0.35548 0.35827 0.36333 0.37169 0.37401 0.37466 0.38360 0.38821 0.39320 0.39523 0.40038 0.40571 0.41137 0.41987 0.42327 0.42446 0.43830 0.44047 0.44546 0.45385 0.45672 0.46623 0.48238 0.48756 0.49447 0.50354 0.51575 0.52253 0.52899 0.53815 0.54143 0.54969 0.55218 0.55925 0.57175 0.57407 0.58006 0.58149 0.59426 0.59991 0.60639 0.61231 0.62051 0.62653 0.63963 0.63994 0.64702 0.65323 0.66020 0.66758 0.67175 0.67756 0.68003 0.68943 0.69128 0.70146 0.70401 0.70998 0.71466 0.72316 0.72681 0.72858 0.73322 0.74441 0.74785 0.74934 0.75473 0.75926 0.76329 0.77312 0.78691 0.79813 0.80419 0.80793 0.81729 0.82820 0.83883 0.84420 0.84846 0.85755 0.86424 0.88055 0.88761 0.89339 0.89932 0.90642 0.92837 0.93573 0.94062 0.95337 0.96339 0.96578 0.97907 0.98526 1.01039 1.01749 1.03062 1.03826 1.05483 1.06152 1.07181 1.08323 1.09235 1.10907 1.11248 1.12008 1.14419 1.15414 1.17119 1.18115 1.19064 1.20144 1.20818 1.22775 1.23059 1.23890 1.25000 1.25514 1.26375 1.27454 1.28220 1.28732 1.29690 1.29951 1.31845 1.33112 1.34234 1.35418 1.36114 1.37920 1.38712 1.39613 1.41538 1.43854 1.47910 1.49155 1.49931 1.50282 1.51741 1.51922 1.52858 1.53599 1.54483 1.54707 1.55215 1.56527 1.57064 1.57468 1.57977 1.58839 1.59155 1.59527 1.60265 1.61491 1.62350 1.62966 1.63386 1.63720 1.64157 1.64618 1.65201 1.65828 1.66392 1.67132 1.68623 1.69381 1.69886 1.70855 1.71133 1.72504 1.73319 1.73754 1.74135 1.74567 1.75972 1.76836 1.77411 1.78058 1.79133 1.80485 1.81385 1.82318 1.82534 1.84613 1.85331 1.86063 1.86459 1.87116 1.88036 1.88640 1.89885 1.90771 1.92364 1.93305 1.95228 1.95854 1.98428 1.99768 2.00603 2.01407 2.03696 2.04601 2.06526 2.06726 2.07920 2.10007 2.11008 2.13354 2.13873 2.15122 2.16282 2.16706 2.19048 2.19597 2.21074 2.21646 2.24055 2.28397 2.30212 2.31201 2.32160 2.34774 2.35423 2.35668 2.37783 2.44799 2.46539 2.47596 2.48296 2.49034 2.49758 2.50241 2.51455 2.51700 2.52886 2.53748 2.54536 2.56214 2.57964 2.58468 2.59398 2.60375 2.61014 2.61457 2.62313 2.62974 2.63535 2.64184 2.64830 2.66834 2.67850 2.68628 2.69490 2.69886 2.71661 2.72186 2.73696 2.77446 2.78485 2.78747 2.79976 2.80883 2.82620 2.83939 2.85130 2.86066 2.86366 2.87219 2.89064 2.89263 2.90342 2.91902 2.92698 2.93002 2.93711 2.94791 2.96352 2.97235 2.99259 3.00716 3.02536 3.06411 3.09516 3.11072 3.11921 3.13671 3.14705 3.19431 3.23086 3.26071 3.27795 3.31519 3.32128 3.33344 3.33894 3.36684 3.42264 3.44168 3.44760 3.58042 3.60163 3.65515 3.77859 3.78836 3.81495 3.81686 3.82441 3.82651 3.82930 3.83180 3.83559 3.84380 3.84854 3.85684 3.87857 3.93302 3.99690 4.01419 4.01577 4.03193 4.13895 4.17015 4.24256 4.24845 4.26417 4.84009 4.92198 5.09025 5.10284 5.10846 5.14244 5.18408 5.20908 5.21646 5.22974 5.25124 5.41910 5.45960 5.54386 5.66602 5.81040 5.91732 7.20099 7.94178 7.99589 13.95608 14.00191 14.05636 17.34873 17.35876 17.36958 17.44766 17.46821 17.52365 23.82229 23.83042 23.86350 23.87651 23.88851 23.89253 23.96157 23.98826 24.00968 24.02802 35.54341 49.91769 49.92875 49.94685 50.01208 50.02903 163.34169 189.13528 189.19313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.300546 -0.297064 -0.251806 -0.012282 0.022667 -0.033368 -0.340457 -0.324444 0.122514 -0.438968 -0.158425 -0.111523 -0.215960 -0.314813 -0.093391 -0.637181 -0.511123 -0.146855 -0.454867 0.270638 0.277103 0.215480 0.201906 0.215344 0.214928 0.195372 0.208930 0.190812 0.169352 0.176592 0.171351 0.171639 0.167441 0.168640 0.189278 0.191742 0.171584 0.163484 0.165182 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O N C C C C C C C C C C 0.300546 -0.297064 -0.251806 -0.012282 0.022667 -0.033368 -0.340457 -0.324444 0.122514 0.108773 -0.158425 0.305863 0.214311 0.280302 -0.093391 -0.119886 -0.003402 0.234166 0.045383 -0.00000 2.17448385e+00 1.96276224e+00 1.06816878e-01 2.98075292e+02 -4.51003114e+00 3.00487392e+02 -8.14164167e+00 1.01984793e+01 2.88459263e+02 -12.3233 -0.0018 -0.0016 0.0003 8.8216 14.3312 32.4286 44.6997 49.6102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1053 44.6726 49.5949 51.7804 60.3364 72.0723 76.1608 82.6455 91.4918 94.6449 116.0668 122.3637 139.7346 166.4214 170.0279 188.9470 199.3389 225.5831 235.1091 250.8793 266.7640 273.4195 293.8223 303.4135 320.6513 322.6315 352.4285 355.2929 382.2672 402.9799 428.9254 464.3864 478.7252 483.6798 547.9388 599.5668 625.7981 692.1975 757.5579 774.0336 783.5325 795.1974 799.5800 828.0126 828.2755 844.2695 869.1712 907.6800 936.3417 969.8190 973.9029 1005.3511 1023.0014 1040.0686 1079.3909 1110.4019 1116.3030 1120.4084 1142.1045 1166.6488 1169.3991 1174.8712 1187.7029 1197.5582 1257.5435 1305.1504 1307.3241 1320.9616 1324.4917 1346.9609 1392.8553 1395.1457 1397.0628 1415.3519 1417.3508 1421.0154 1453.6460 1463.5125 1464.7364 1466.5424 1468.1195 1476.1351 1478.0513 1478.3388 1482.0207 1495.4355 1498.6908 1507.2862 1516.9533 1650.5774 1712.5642 3037.7413 3038.9739 3040.8538 3051.4183 3057.5461 3077.3944 3085.6537 3096.1295 3100.4560 3102.0084 3106.8938 3108.0284 3110.0996 3120.6496 3126.5164 3129.3346 3148.9797 3150.7468 3191.8307 3209.9935 2.6279 3.8001 3.2170 4.4201 3.4748 3.1584 3.1321 3.1893 6.0682 3.6193 5.3640 5.0610 5.9220 1.7502 4.2459 1.6240 1.8380 3.2575 2.7917 2.1141 1.3974 2.0738 4.1401 2.4811 3.3487 4.0883 5.3898 3.4591 5.7740 4.4103 3.5422 6.2324 6.3529 4.5447 4.3867 5.0470 15.4353 5.5573 4.1766 3.5070 7.9025 4.6467 1.9906 1.1105 1.1050 2.5114 3.1940 2.0915 8.8299 2.8150 2.4767 2.3586 3.3363 5.3202 1.9977 2.0123 2.0538 2.0484 1.4655 2.4444 1.5066 1.5343 1.4476 2.0283 1.3858 1.1076 3.1092 1.0882 1.1380 2.8409 1.2076 1.2109 1.2585 1.3125 1.3090 1.2905 1.1032 1.0374 1.0372 1.1973 1.0397 1.0607 1.0536 1.0569 1.0639 1.0913 1.0695 1.0842 1.0807 10.5005 10.8842 1.0348 1.0359 1.0366 1.0570 1.0571 1.0360 1.0622 1.1078 1.1056 1.0682 1.0983 1.1018 1.1039 1.1070 1.1037 1.1049 1.1087 1.1038 1.1036 1.0978 0.0016 0.0045 0.0047 0.0070 0.0075 0.0097 0.0107 0.0128 0.0299 0.0191 0.0426 0.0446 0.0681 0.0286 0.0723 0.0342 0.0430 0.0977 0.0909 0.0784 0.0586 0.0913 0.2106 0.1346 0.2029 0.2507 0.3944 0.2573 0.4971 0.4220 0.3840 0.7919 0.8578 0.6264 0.7760 1.0690 3.5615 1.5688 1.4122 1.2379 2.8584 1.7312 0.7498 0.4486 0.4466 1.0547 1.4217 1.0152 4.5612 1.5600 1.3841 1.4045 2.0571 3.3908 1.3713 1.4618 1.5079 1.5150 1.1263 1.9602 1.2139 1.2478 1.2031 1.7138 1.2912 1.1116 3.1309 1.1188 1.1763 3.0368 1.3803 1.3886 1.4472 1.5491 1.5493 1.5353 1.3734 1.3091 1.3111 1.5172 1.3203 1.3617 1.3561 1.3609 1.3767 1.4379 1.4153 1.4513 1.4652 16.8552 18.8080 5.6262 5.6369 5.6476 5.7988 5.8227 5.7807 5.9588 6.2568 6.2615 6.0559 6.2464 6.2709 6.2913 6.3519 6.3563 6.3752 6.4774 6.4560 6.6245 6.6648 0.2076 0.3153 2.5657 0.8539 3.0298 1.1973 3.5517 7.4279 1.3973 7.2216 5.5318 5.9662 7.0442 3.3930 2.3829 3.9674 3.0812 7.1460 4.9787 9.9075 1.2500 3.0707 14.5789 1.9107 16.6387 2.3505 9.4191 48.0298 42.0323 10.1366 1.5001 3.0947 57.7305 64.2461 35.4819 16.6362 374.9874 31.1880 19.0651 43.3458 101.6575 257.9266 23.7037 3.9533 6.8598 7.6416 37.4871 17.1933 1003.6133 114.5571 28.3458 262.0029 125.7343 35.0947 276.2180 53.4083 3.7681 23.1575 166.7833 637.8826 9.7578 19.8877 27.0154 229.5900 24.4533 1.9619 420.6766 1.8714 65.3005 452.6744 0.1822 2.5975 49.6841 13.7141 25.2893 18.9303 54.7097 11.1084 14.9797 38.1065 16.0753 0.8503 13.0845 6.8529 15.6670 24.1303 104.2312 11.8738 13.9866 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5444,.2157,1.9417;-3.4541,-1.0109,-.5075;-1.6051,-.6369,-.0014;-.7449,.31,-.9738;-.5616,-1.8569,-.0111;2.4766,.5809,-1.3362;.5011,2.6846,2.0598;2.341,-.6952,.5154;1.7589,1.5551,.5636;.2844,.3298,2.2285;.8613,1.5966,1.6209;-1.2185,1.6288,-1.4085;-.7638,-3.0714,.7818;2.1021,2.8598,-.0438;2.1995,.3678,-.0556;-.5052,1.9636,-2.6969;.4418,-3.9518,.5531;2.9817,-.5507,-2.119;1.8425,-1.4118,-2.6227;.7521,-.5914,1.9084;.3829,.4251,3.3104;-.9859,2.3406,-.6141;-2.3006,1.5881,-1.5492;-1.6881,-3.549,.45;-.8626,-2.787,1.8322;2.3384,3.5613,.7528;1.264,3.2432,-.6263;2.9713,2.7397,-.6808;.5762,1.9654,-2.5554;-.8156,2.9592,-3.0258;-.7609,1.2437,-3.4778;.3272,-4.8714,1.1331;1.3557,-3.448,.8747;.5343,-4.217,-.5025;3.6846,-1.1114,-1.5029;3.52,-.0712,-2.9348;2.2548,-2.2058,-3.2517;1.297,-1.8695,-1.7972;1.147,-.821,-3.2225; 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 Mecarbam CONF1060 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 581 A 562 A 562 886 581 87 87 2218.7655462463 39 39 39 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 -0.0539470774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.339179 0.000000 2.122821 1.953158 0.000000 3.024596 3.049928 1.606836 0.000000 3.012446 3.054281 1.605418 2.378133 0.000000 5.200658 6.196252 4.463711 3.253071 4.114517 0.000000 3.208343 5.990912 4.440351 4.048906 5.103213 4.456622 0.000000 4.237981 5.893133 3.980210 3.570757 3.170446 2.252825 4.146510 0.000000 3.821688 5.908211 4.054686 3.191006 4.166130 2.252438 2.257570 2.324875 0.000000 1.854719 4.822866 3.078559 3.363702 3.242405 4.192395 2.370759 2.866163 2.539211 0.000000 2.792382 5.472835 3.701835 3.311712 4.076126 3.519326 1.227203 2.943506 1.387584 1.518851 0.000000 3.650618 3.574531 2.694864 1.467151 3.812327 3.841494 4.012606 4.666062 3.572047 4.144183 3.674768 0.000000 3.572060 3.625672 2.692219 3.809964 1.464434 5.322146 6.030311 3.918817 5.274116 3.841874 5.013551 5.205317 0.000000 4.922523 6.787424 5.096293 3.933427 5.416999 2.646550 2.649417 3.606663 1.479537 3.856005 2.430359 3.795339 6.638879 0.000000 4.246093 5.836818 3.935398 3.084774 3.546102 1.327534 3.567523 1.214843 1.409703 2.980947 2.472149 3.886338 4.616309 2.494006 0.000000 5.064793 4.726173 3.903536 2.400226 4.670389 3.557311 4.915197 5.048641 3.990480 5.249095 4.543749 1.510277 6.125261 3.826298 4.103550 0.000000 4.820919 4.995214 3.935251 4.679983 2.390384 5.315541 6.805538 3.770105 5.662234 4.600414 5.665807 6.143874 1.510302 7.036426 4.703037 6.815497 0.000000 6.128844 6.650424 5.052746 3.992446 4.324859 1.465749 5.838112 2.715050 3.623001 5.191516 4.805667 4.785053 5.366307 4.088040 2.390267 4.337523 5.015825 0.000000 5.912122 5.717359 4.399660 3.518193 3.577414 2.455155 6.364385 3.257189 4.354498 5.384667 5.293514 4.482059 4.597495 4.996479 3.143948 4.112211 4.301010 1.514243 0.000000 2.434465 4.868784 3.034165 3.370543 2.647977 3.856955 3.289132 2.115633 2.725812 1.081601 2.209608 4.451388 3.117305 4.188707 2.621516 5.414651 3.636642 4.603611 4.732089 0.000000 2.373094 5.600088 4.006014 4.431603 4.139075 5.098955 2.585179 3.591882 3.273460 1.090523 2.110879 5.126533 4.464817 4.487162 3.825347 6.264478 5.173367 6.097961 6.380131 1.770679 0.000000 3.370345 4.163577 3.102214 2.076222 4.261689 3.950559 3.078847 4.643252 3.088342 3.706421 2.993458 1.091716 5.593464 3.182907 3.788266 2.170578 6.557019 5.134809 5.110220 4.240358 4.576486 0.000000 3.826502 3.028314 2.798201 2.094054 4.154253 4.886825 4.698564 5.569571 4.576485 4.747329 4.477394 1.091908 5.431959 4.823598 4.896035 2.163658 6.529264 5.727264 5.226529 5.101461 5.671811 1.780134 0.000000 4.051983 3.236899 2.948057 4.219972 2.084403 6.131121 6.800095 4.937786 6.160059 4.700949 5.860697 5.521164 1.091981 7.462062 5.541648 6.456787 2.170119 6.115229 5.145210 4.102276 5.316431 6.025926 5.546329 0.000000 3.081100 3.917246 2.921765 4.180745 2.086494 5.703669 5.643591 4.046321 5.228377 3.344755 4.715199 5.488891 1.092695 6.648021 4.784649 6.573332 2.166614 5.949092 5.390184 2.726485 3.748914 5.682576 5.713472 1.781146 0.000000 5.261460 7.486412 5.809021 4.801946 6.192771 3.642310 2.419218 4.263151 2.096790 4.103572 2.606790 4.588865 7.322398 1.087455 3.297220 4.747603 7.751385 5.056726 6.030919 4.593182 4.494567 3.796011 5.541899 8.176831 7.191181 0.000000 4.862926 6.353887 4.865920 3.572123 5.451807 3.010382 2.847720 4.239632 2.123787 4.194981 2.814857 3.062868 6.780044 1.090300 3.077213 3.009161 7.337250 4.424096 5.097965 4.625124 4.920976 2.424268 4.036965 7.483783 6.850593 1.776949 0.000000 5.799980 7.441945 5.727657 4.449624 5.835967 2.309770 3.689956 3.691451 2.102750 4.635841 3.325116 4.395247 7.061102 1.084222 2.571531 4.093083 7.259284 3.591082 4.720222 4.767128 5.290264 3.977831 5.465581 7.907973 7.180440 1.769400 1.780795 0.000000 5.270904 5.412519 4.248807 2.643310 4.730479 2.648464 4.671502 4.429710 3.360769 5.064190 4.202198 2.156336 6.188780 3.071856 3.381784 1.090692 6.685307 3.508161 3.607368 5.147216 6.067716 2.519860 3.070933 6.675853 6.626166 4.073871 2.413948 3.138461 0.000000 5.721345 5.391162 4.764585 3.351701 5.687428 4.398752 5.260417 5.988139 4.634923 5.977562 5.124426 2.132573 7.132139 4.173097 4.962692 1.093471 7.883568 5.249822 5.131580 6.277806 6.928541 2.495558 2.503011 7.429520 7.524665 4.958591 3.187872 4.459511 1.773716 0.000000 5.571521 4.599906 4.041563 2.672502 4.655228 3.937849 5.859496 5.415361 4.772709 5.872819 5.362143 2.153984 6.063306 4.754023 4.609002 1.092376 6.684883 4.367249 3.815801 5.887984 6.932377 3.074812 2.491715 6.265512 6.667299 5.733654 4.028517 4.897984 1.777497 1.774867 0.000000 5.480481 5.647470 4.790885 5.695177 3.344657 6.359615 7.614623 4.677349 6.608662 5.315498 6.508392 7.148517 2.134011 8.019209 5.689229 7.879011 1.093252 6.024172 5.326364 4.370347 5.726905 7.535890 7.471677 2.505406 2.499833 8.677599 8.355859 8.258978 7.772264 8.939795 7.735542 0.000000 4.792921 5.566400 4.175738 4.685278 2.644361 4.730377 6.304268 2.945812 5.028978 4.153593 5.123464 6.132979 2.154784 6.417924 4.017146 6.745727 1.092008 4.472182 4.076083 3.097246 4.677650 6.419302 6.678831 3.074981 2.504934 7.078940 6.858137 6.581617 6.455815 7.808975 6.740647 1.775014 0.000000 5.472093 5.117303 4.200650 4.727762 2.648149 5.242782 7.361934 4.086918 5.996082 5.309799 6.197889 6.169757 2.155674 7.262887 4.898200 6.640420 1.092313 4.695109 3.751685 4.359406 6.009182 6.732370 6.544586 2.508505 3.073569 8.082846 7.496807 7.373344 6.514384 7.725675 6.352074 1.773761 1.778385 0.000000 6.400735 7.208486 5.519122 4.681940 4.561988 2.085881 6.102256 2.460092 3.884456 5.249945 5.006285 5.617659 5.371219 4.517068 2.547207 5.332519 4.776063 1.089986 2.176603 4.528493 6.035778 5.875362 6.565970 6.214616 5.882836 5.360515 5.058699 4.002001 4.498448 6.256213 5.404528 5.688422 4.066505 4.535379 0.000000 7.036467 7.444019 5.932265 4.709619 5.328843 2.017323 6.454104 3.699118 4.240936 6.106586 5.532235 5.260574 6.416030 4.354279 3.197939 4.516606 6.058031 1.088693 2.169980 5.602624 7.006533 5.613049 6.209092 7.118705 7.021925 5.309511 4.626515 3.644674 3.599675 5.290478 4.511097 7.055735 5.531660 5.658414 1.777473 0.000000 6.875196 6.445871 5.284310 4.529414 4.307543 3.388721 7.429860 4.059527 5.380155 6.351668 6.335767 5.492226 5.111711 5.997824 4.103804 5.030764 4.561956 2.133172 1.093620 5.611643 7.313437 6.174778 6.167903 5.572449 5.991752 7.021565 6.129066 5.619689 4.549787 6.012871 4.587381 5.481485 4.402060 3.816098 2.510025 2.501492 0.000000 5.138217 4.997335 3.628543 3.097957 2.577754 2.758322 6.020802 2.795912 4.185064 4.697758 4.887500 4.326270 3.513215 5.107774 2.975469 4.330089 3.254432 2.163556 1.090110 3.957568 5.673537 4.933152 4.995899 4.096478 4.321837 6.089441 5.245185 5.029397 3.974960 5.411848 4.092792 4.305645 3.103934 2.787220 2.522339 3.077309 1.773629 0.000000 5.915049 5.345769 4.240666 3.148834 3.782274 2.700234 6.372568 3.925999 4.511650 5.637591 5.420842 3.858443 4.974909 4.956324 3.542717 3.280211 4.955246 2.157996 1.092074 5.151264 6.694485 4.620460 4.526521 5.382059 5.783919 6.035548 4.824094 4.739993 2.921410 4.263799 2.822764 6.004083 4.871556 4.393915 3.079137 2.505262 1.773598 1.775754 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3430358 0.2631327 0.2341462 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= 562 RedAO= T EigKep= 1.01D-05 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.19982587868 -1962.19982588 1 1.957218849433e+03 -9.071283828209e+03 2.933141632540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT283.300S 2024-09-20T10:42:06.000 -88.87192 -88.81850 -77.19807 -19.18157 -19.16535 -19.16534 -19.12714 -19.12314 -14.38198 -10.35178 -10.31009 -10.23272 -10.23184 -10.22897 -10.21960 -10.20068 -10.16035 -10.15885 -10.15724 -7.95815 -7.90637 -6.68029 -5.92189 -5.91824 -5.91206 -5.87072 -5.86308 -5.86291 -4.84226 -4.84220 -4.84036 -1.13645 -1.08896 -1.07428 -1.04495 -1.04303 -0.95621 -0.81972 -0.78854 -0.77785 -0.75946 -0.74372 -0.72140 -0.69492 -0.66950 -0.65291 -0.62329 -0.62086 -0.57257 -0.55692 -0.53530 -0.52887 -0.51613 -0.51061 -0.50164 -0.48521 -0.48056 -0.47762 -0.46866 -0.45808 -0.44673 -0.44211 -0.42925 -0.42561 -0.41595 -0.41260 -0.40630 -0.39682 -0.39471 -0.38911 -0.38541 -0.38067 -0.37848 -0.36792 -0.36145 -0.35687 -0.34578 -0.34201 -0.32388 -0.31729 -0.31271 -0.30668 -0.29894 -0.28896 -0.27788 -0.25689 -0.25262 -0.05072 -0.01952 -0.00347 0.00654 0.01118 0.01458 0.01623 0.01821 0.02655 0.02788 0.03446 0.03601 0.03770 0.03950 0.05210 0.05280 0.05860 0.06217 0.06363 0.06474 0.06723 0.07473 0.07982 0.08403 0.08753 0.08869 0.09188 0.09485 0.09576 0.09900 0.10146 0.10483 0.10842 0.11408 0.11622 0.11690 0.12482 0.12805 0.12968 0.13217 0.13572 0.13877 0.14183 0.14584 0.14848 0.15251 0.15337 0.15852 0.16119 0.16525 0.16714 0.17261 0.17540 0.17702 0.17955 0.18517 0.18907 0.19259 0.19552 0.19820 0.20155 0.20431 0.20896 0.21029 0.21212 0.21498 0.21905 0.22065 0.22441 0.22715 0.22965 0.23217 0.23427 0.24391 0.24540 0.24657 0.25286 0.25888 0.26179 0.26351 0.26800 0.26907 0.27133 0.28259 0.28593 0.28869 0.29583 0.29986 0.30164 0.30565 0.31217 0.31518 0.32095 0.32487 0.32894 0.33525 0.33585 0.34189 0.34281 0.34727 0.35052 0.35267 0.35548 0.35827 0.36333 0.37169 0.37401 0.37466 0.38360 0.38821 0.39320 0.39523 0.40038 0.40571 0.41137 0.41987 0.42327 0.42446 0.43830 0.44047 0.44546 0.45385 0.45672 0.46623 0.48238 0.48756 0.49447 0.50354 0.51575 0.52253 0.52899 0.53815 0.54143 0.54969 0.55218 0.55925 0.57175 0.57407 0.58006 0.58149 0.59426 0.59991 0.60639 0.61231 0.62051 0.62653 0.63963 0.63994 0.64702 0.65323 0.66020 0.66758 0.67175 0.67756 0.68003 0.68943 0.69128 0.70146 0.70401 0.70998 0.71466 0.72316 0.72681 0.72858 0.73322 0.74441 0.74785 0.74934 0.75473 0.75926 0.76329 0.77312 0.78691 0.79813 0.80419 0.80793 0.81729 0.82820 0.83883 0.84420 0.84846 0.85755 0.86424 0.88056 0.88761 0.89339 0.89932 0.90642 0.92837 0.93573 0.94062 0.95337 0.96339 0.96578 0.97907 0.98526 1.01039 1.01749 1.03062 1.03826 1.05483 1.06152 1.07181 1.08323 1.09235 1.10907 1.11248 1.12008 1.14419 1.15414 1.17119 1.18115 1.19064 1.20144 1.20818 1.22775 1.23059 1.23890 1.25000 1.25514 1.26375 1.27454 1.28220 1.28732 1.29690 1.29951 1.31845 1.33112 1.34234 1.35418 1.36114 1.37920 1.38712 1.39613 1.41538 1.43854 1.47910 1.49155 1.49931 1.50282 1.51741 1.51922 1.52858 1.53599 1.54483 1.54707 1.55215 1.56527 1.57064 1.57468 1.57977 1.58839 1.59155 1.59527 1.60265 1.61491 1.62350 1.62966 1.63386 1.63720 1.64157 1.64618 1.65201 1.65828 1.66392 1.67132 1.68623 1.69381 1.69886 1.70855 1.71133 1.72504 1.73319 1.73754 1.74135 1.74567 1.75972 1.76836 1.77411 1.78058 1.79133 1.80485 1.81385 1.82318 1.82534 1.84613 1.85331 1.86063 1.86459 1.87116 1.88036 1.88640 1.89885 1.90771 1.92364 1.93305 1.95228 1.95854 1.98428 1.99768 2.00603 2.01407 2.03696 2.04601 2.06526 2.06726 2.07920 2.10007 2.11008 2.13354 2.13873 2.15122 2.16282 2.16706 2.19048 2.19597 2.21074 2.21646 2.24055 2.28397 2.30212 2.31201 2.32160 2.34774 2.35423 2.35668 2.37783 2.44799 2.46539 2.47596 2.48296 2.49034 2.49758 2.50241 2.51455 2.51700 2.52886 2.53748 2.54536 2.56214 2.57964 2.58468 2.59398 2.60375 2.61014 2.61457 2.62313 2.62974 2.63535 2.64184 2.64830 2.66834 2.67850 2.68628 2.69490 2.69886 2.71661 2.72186 2.73696 2.77446 2.78485 2.78747 2.79976 2.80883 2.82620 2.83939 2.85130 2.86065 2.86366 2.87219 2.89064 2.89263 2.90342 2.91902 2.92698 2.93002 2.93711 2.94791 2.96352 2.97235 2.99259 3.00716 3.02536 3.06411 3.09516 3.11072 3.11921 3.13671 3.14705 3.19431 3.23086 3.26071 3.27795 3.31519 3.32128 3.33344 3.33894 3.36684 3.42264 3.44168 3.44760 3.58042 3.60163 3.65515 3.77859 3.78836 3.81495 3.81686 3.82441 3.82651 3.82930 3.83180 3.83559 3.84380 3.84854 3.85684 3.87857 3.93302 3.99690 4.01419 4.01577 4.03193 4.13895 4.17015 4.24256 4.24845 4.26417 4.84009 4.92198 5.09025 5.10284 5.10846 5.14244 5.18408 5.20908 5.21646 5.22974 5.25124 5.41910 5.45960 5.54386 5.66602 5.81040 5.91732 7.20099 7.94178 7.99589 13.95608 14.00191 14.05636 17.34873 17.35876 17.36958 17.44766 17.46821 17.52365 23.82229 23.83042 23.86350 23.87651 23.88851 23.89253 23.96157 23.98826 24.00968 24.02802 35.54341 49.91769 49.92875 49.94685 50.01208 50.02903 163.34169 189.13528 189.19313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.300546 -0.297064 -0.251807 -0.012282 0.022666 -0.033367 -0.340456 -0.324444 0.122513 -0.438969 -0.158425 -0.111523 -0.215960 -0.314812 -0.093390 -0.637181 -0.511122 -0.146855 -0.454867 0.270638 0.277103 0.215480 0.201906 0.215344 0.214928 0.195372 0.208930 0.190812 0.169352 0.176592 0.171351 0.171639 0.167441 0.168640 0.189278 0.191742 0.171584 0.163484 0.165182 -0.00000 5.5270 4.9888 0.2715 7.4505 -136.6237 -142.2887 -131.2162 -2.5627 17.8094 -4.9868 0.0858 -5.5791 5.4933 -2.5627 17.8094 -4.9868 115.8731 100.6139 -8.5579 7.3113 44.8053 -23.2272 11.0109 -5.5085 28.1904 5.5327 -3466.9928 -2507.9874 -1751.4011 -77.2794 110.8907 83.1138 -61.7649 72.3878 2.0224 -938.7207 -911.8120 -699.5915 -18.5750 89.7245 -22.3440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-20T00:00:00.000 0 Wavefunction Mecarbam CONF1060 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.1998259 RMSD=7.764e-09 Dipole=2.5958021,-0.317723,-1.3240346 Quadrupole=-8.4712545,4.7170269,3.7542277,0.2969519,-4.7866027,-11.5147353 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.5444181865 0.2156834398 1.9417258939 0 -3.4541117787 -1.0108677782 -0.5075099661 0 -1.6051048818 -0.6368531319 -0.0014333296 0 -0.7448650365 0.3099879117 -0.9737506834 0 -0.5616213971 -1.8568596276 -0.0110936236 0 2.4765774296 0.5808810878 -1.3362409871 0 0.5010639725 2.684594482 2.0598183593 0 2.3409787535 -0.6951912031 0.5153730132 0 1.7588962204 1.5551200283 0.5635671407 0 0.2844342805 0.3297904036 2.2285364025 0 0.8612836999 1.5966504395 1.6209021065 0 -1.2185275638 1.6287631059 -1.408499646 0 -0.7638385325 -3.0713799394 0.7817599554 0 2.1021208069 2.8598427624 -0.0438244969 0 2.1995190661 0.3677669496 -0.0555502598 0 -0.5052299575 1.9635640687 -2.6969295499 0 0.4418153061 -3.9517917294 0.5530964806 0 2.9816771545 -0.5507199504 -2.1190395829 0 1.8424533424 -1.4118093759 -2.6226534611 0 0.7521121253 -0.5914468751 1.9084424556 0 0.382858194 0.425129274 3.3104160733 0 -0.9859271564 2.3405621177 -0.6140923613 0 -2.3005680864 1.588144493 -1.5492200433 0 -1.6880938292 -3.5489645891 0.4499662488 0 -0.8626031976 -2.7870332188 1.8321766463 0 2.3383693174 3.561340974 0.7528216461 0 1.2639904616 3.2432215189 -0.626329178 0 2.9712622734 2.739744438 -0.6807757026 0 0.57623496 1.9653597461 -2.5553724509 0 -0.8155789977 2.9591728554 -3.0257535148 0 -0.7608774443 1.2437056615 -3.477783616 0 0.3272356181 -4.8714218923 1.1330556666 0 1.3557387438 -3.4480076499 0.8746969414 0 0.5343352028 -4.2169646252 -0.5024942873 0 3.6846085518 -1.1113895637 -1.5029165539 0 3.5200233082 -0.071247183 -2.9348470802 0 2.2547541433 -2.2057711649 -3.2516511997 0 1.2969641816 -1.8694925903 -1.7972393607 0 1.1469573755 -0.8210009484 -3.222534196 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5444,.2157,1.9417;-3.4541,-1.0109,-.5075;-1.6051,-.6369,-.0014;-.7449,.31,-.9738;-.5616,-1.8569,-.0111;2.4766,.5809,-1.3362;.5011,2.6846,2.0598;2.341,-.6952,.5154;1.7589,1.5551,.5636;.2844,.3298,2.2285;.8613,1.5966,1.6209;-1.2185,1.6288,-1.4085;-.7638,-3.0714,.7818;2.1021,2.8598,-.0438;2.1995,.3678,-.0556;-.5052,1.9636,-2.6969;.4418,-3.9518,.5531;2.9817,-.5507,-2.119;1.8425,-1.4118,-2.6227;.7521,-.5914,1.9084;.3829,.4251,3.3104;-.9859,2.3406,-.6141;-2.3006,1.5881,-1.5492;-1.6881,-3.549,.45;-.8626,-2.787,1.8322;2.3384,3.5613,.7528;1.264,3.2432,-.6263;2.9713,2.7397,-.6808;.5762,1.9654,-2.5554;-.8156,2.9592,-3.0258;-.7609,1.2437,-3.4778;.3272,-4.8714,1.1331;1.3557,-3.448,.8747;.5343,-4.217,-.5025;3.6846,-1.1114,-1.5029;3.52,-.0712,-2.9348;2.2548,-2.2058,-3.2517;1.297,-1.8695,-1.7972;1.147,-.821,-3.2225; 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 Mecarbam CONF1060 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 581 A 562 A 562 886 581 87 87 2218.7655462463 39 39 39 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 -0.0539470774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.339179 0.000000 2.122821 1.953158 0.000000 3.024596 3.049928 1.606836 0.000000 3.012446 3.054281 1.605418 2.378133 0.000000 5.200658 6.196252 4.463711 3.253071 4.114517 0.000000 3.208343 5.990912 4.440351 4.048906 5.103213 4.456622 0.000000 4.237981 5.893133 3.980210 3.570757 3.170446 2.252825 4.146510 0.000000 3.821688 5.908211 4.054686 3.191006 4.166130 2.252438 2.257570 2.324875 0.000000 1.854719 4.822866 3.078559 3.363702 3.242405 4.192395 2.370759 2.866163 2.539211 0.000000 2.792382 5.472835 3.701835 3.311712 4.076126 3.519326 1.227203 2.943506 1.387584 1.518851 0.000000 3.650618 3.574531 2.694864 1.467151 3.812327 3.841494 4.012606 4.666062 3.572047 4.144183 3.674768 0.000000 3.572060 3.625672 2.692219 3.809964 1.464434 5.322146 6.030311 3.918817 5.274116 3.841874 5.013551 5.205317 0.000000 4.922523 6.787424 5.096293 3.933427 5.416999 2.646550 2.649417 3.606663 1.479537 3.856005 2.430359 3.795339 6.638879 0.000000 4.246093 5.836818 3.935398 3.084774 3.546102 1.327534 3.567523 1.214843 1.409703 2.980947 2.472149 3.886338 4.616309 2.494006 0.000000 5.064793 4.726173 3.903536 2.400226 4.670389 3.557311 4.915197 5.048641 3.990480 5.249095 4.543749 1.510277 6.125261 3.826298 4.103550 0.000000 4.820919 4.995214 3.935251 4.679983 2.390384 5.315541 6.805538 3.770105 5.662234 4.600414 5.665807 6.143874 1.510302 7.036426 4.703037 6.815497 0.000000 6.128844 6.650424 5.052746 3.992446 4.324859 1.465749 5.838112 2.715050 3.623001 5.191516 4.805667 4.785053 5.366307 4.088040 2.390267 4.337523 5.015825 0.000000 5.912122 5.717359 4.399660 3.518193 3.577414 2.455155 6.364385 3.257189 4.354498 5.384667 5.293514 4.482059 4.597495 4.996479 3.143948 4.112211 4.301010 1.514243 0.000000 2.434465 4.868784 3.034165 3.370543 2.647977 3.856955 3.289132 2.115633 2.725812 1.081601 2.209608 4.451388 3.117305 4.188707 2.621516 5.414651 3.636642 4.603611 4.732089 0.000000 2.373094 5.600088 4.006014 4.431603 4.139075 5.098955 2.585179 3.591882 3.273460 1.090523 2.110879 5.126533 4.464817 4.487162 3.825347 6.264478 5.173367 6.097961 6.380131 1.770679 0.000000 3.370345 4.163577 3.102214 2.076222 4.261689 3.950559 3.078847 4.643252 3.088342 3.706421 2.993458 1.091716 5.593464 3.182907 3.788266 2.170578 6.557019 5.134809 5.110220 4.240358 4.576486 0.000000 3.826502 3.028314 2.798201 2.094054 4.154253 4.886825 4.698564 5.569571 4.576485 4.747329 4.477394 1.091908 5.431959 4.823598 4.896035 2.163658 6.529264 5.727264 5.226529 5.101461 5.671811 1.780134 0.000000 4.051983 3.236899 2.948057 4.219972 2.084403 6.131121 6.800095 4.937786 6.160059 4.700949 5.860697 5.521164 1.091981 7.462062 5.541648 6.456787 2.170119 6.115229 5.145210 4.102276 5.316431 6.025926 5.546329 0.000000 3.081100 3.917246 2.921765 4.180745 2.086494 5.703669 5.643591 4.046321 5.228377 3.344755 4.715199 5.488891 1.092695 6.648021 4.784649 6.573332 2.166614 5.949092 5.390184 2.726485 3.748914 5.682576 5.713472 1.781146 0.000000 5.261460 7.486412 5.809021 4.801946 6.192771 3.642310 2.419218 4.263151 2.096790 4.103572 2.606790 4.588865 7.322398 1.087455 3.297220 4.747603 7.751385 5.056726 6.030919 4.593182 4.494567 3.796011 5.541899 8.176831 7.191181 0.000000 4.862926 6.353887 4.865920 3.572123 5.451807 3.010382 2.847720 4.239632 2.123787 4.194981 2.814857 3.062868 6.780044 1.090300 3.077213 3.009161 7.337250 4.424096 5.097965 4.625124 4.920976 2.424268 4.036965 7.483783 6.850593 1.776949 0.000000 5.799980 7.441945 5.727657 4.449624 5.835967 2.309770 3.689956 3.691451 2.102750 4.635841 3.325116 4.395247 7.061102 1.084222 2.571531 4.093083 7.259284 3.591082 4.720222 4.767128 5.290264 3.977831 5.465581 7.907973 7.180440 1.769400 1.780795 0.000000 5.270904 5.412519 4.248807 2.643310 4.730479 2.648464 4.671502 4.429710 3.360769 5.064190 4.202198 2.156336 6.188780 3.071856 3.381784 1.090692 6.685307 3.508161 3.607368 5.147216 6.067716 2.519860 3.070933 6.675853 6.626166 4.073871 2.413948 3.138461 0.000000 5.721345 5.391162 4.764585 3.351701 5.687428 4.398752 5.260417 5.988139 4.634923 5.977562 5.124426 2.132573 7.132139 4.173097 4.962692 1.093471 7.883568 5.249822 5.131580 6.277806 6.928541 2.495558 2.503011 7.429520 7.524665 4.958591 3.187872 4.459511 1.773716 0.000000 5.571521 4.599906 4.041563 2.672502 4.655228 3.937849 5.859496 5.415361 4.772709 5.872819 5.362143 2.153984 6.063306 4.754023 4.609002 1.092376 6.684883 4.367249 3.815801 5.887984 6.932377 3.074812 2.491715 6.265512 6.667299 5.733654 4.028517 4.897984 1.777497 1.774867 0.000000 5.480481 5.647470 4.790885 5.695177 3.344657 6.359615 7.614623 4.677349 6.608662 5.315498 6.508392 7.148517 2.134011 8.019209 5.689229 7.879011 1.093252 6.024172 5.326364 4.370347 5.726905 7.535890 7.471677 2.505406 2.499833 8.677599 8.355859 8.258978 7.772264 8.939795 7.735542 0.000000 4.792921 5.566400 4.175738 4.685278 2.644361 4.730377 6.304268 2.945812 5.028978 4.153593 5.123464 6.132979 2.154784 6.417924 4.017146 6.745727 1.092008 4.472182 4.076083 3.097246 4.677650 6.419302 6.678831 3.074981 2.504934 7.078940 6.858137 6.581617 6.455815 7.808975 6.740647 1.775014 0.000000 5.472093 5.117303 4.200650 4.727762 2.648149 5.242782 7.361934 4.086918 5.996082 5.309799 6.197889 6.169757 2.155674 7.262887 4.898200 6.640420 1.092313 4.695109 3.751685 4.359406 6.009182 6.732370 6.544586 2.508505 3.073569 8.082846 7.496807 7.373344 6.514384 7.725675 6.352074 1.773761 1.778385 0.000000 6.400735 7.208486 5.519122 4.681940 4.561988 2.085881 6.102256 2.460092 3.884456 5.249945 5.006285 5.617659 5.371219 4.517068 2.547207 5.332519 4.776063 1.089986 2.176603 4.528493 6.035778 5.875362 6.565970 6.214616 5.882836 5.360515 5.058699 4.002001 4.498448 6.256213 5.404528 5.688422 4.066505 4.535379 0.000000 7.036467 7.444019 5.932265 4.709619 5.328843 2.017323 6.454104 3.699118 4.240936 6.106586 5.532235 5.260574 6.416030 4.354279 3.197939 4.516606 6.058031 1.088693 2.169980 5.602624 7.006533 5.613049 6.209092 7.118705 7.021925 5.309511 4.626515 3.644674 3.599675 5.290478 4.511097 7.055735 5.531660 5.658414 1.777473 0.000000 6.875196 6.445871 5.284310 4.529414 4.307543 3.388721 7.429860 4.059527 5.380155 6.351668 6.335767 5.492226 5.111711 5.997824 4.103804 5.030764 4.561956 2.133172 1.093620 5.611643 7.313437 6.174778 6.167903 5.572449 5.991752 7.021565 6.129066 5.619689 4.549787 6.012871 4.587381 5.481485 4.402060 3.816098 2.510025 2.501492 0.000000 5.138217 4.997335 3.628543 3.097957 2.577754 2.758322 6.020802 2.795912 4.185064 4.697758 4.887500 4.326270 3.513215 5.107774 2.975469 4.330089 3.254432 2.163556 1.090110 3.957568 5.673537 4.933152 4.995899 4.096478 4.321837 6.089441 5.245185 5.029397 3.974960 5.411848 4.092792 4.305645 3.103934 2.787220 2.522339 3.077309 1.773629 0.000000 5.915049 5.345769 4.240666 3.148834 3.782274 2.700234 6.372568 3.925999 4.511650 5.637591 5.420842 3.858443 4.974909 4.956324 3.542717 3.280211 4.955246 2.157996 1.092074 5.151264 6.694485 4.620460 4.526521 5.382059 5.783919 6.035548 4.824094 4.739993 2.921410 4.263799 2.822764 6.004083 4.871556 4.393915 3.079137 2.505262 1.773598 1.775754 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4915,-1.7555,-1.1024;-3.2688,-.6019,1.4784;-1.6546,-.2893,.4241;-.252,-.2456,1.2067;-1.4828,1.1428,-.2809;2.579,1.1245,.3753;1.5155,-2.848,-1.3423;1.4192,1.2923,-1.5488;2.1861,-.7655,-.7854;.0026,-1.154,-2.022;1.2855,-1.6429,-1.3723;.1754,-1.3152,2.1154;-2.4669,1.6787,-1.2237;3.3003,-1.3882,-.0373;1.9994,.6299,-.7118;1.1779,-.7197,3.0754;-1.9348,3.0067,-1.7076;2.5058,2.5734,.5841;1.197,2.9602,1.2401;-.0697,-.0831,-2.155;-.0645,-1.6418,-2.9951;.6122,-2.1094,1.5069;-.699,-1.7045,2.6408;-3.4204,1.7854,-.7023;-2.5834,.9671,-2.0448;3.7339,-2.1736,-.6519;2.9405,-1.8181,.8978;4.0566,-.6385,.1668;2.0302,-.3002,2.5394;1.539,-1.5059,3.744;.7155,.065,3.6785;-2.6449,3.4382,-2.418;-.9733,2.879,-2.2093;-1.8118,3.7025,-.8746;2.6514,3.0692,-.3756;3.3592,2.7776,1.2286;1.2073,4.0362,1.4354;.3481,2.7316,.5955;1.0711,2.4371,2.1904; 0.3430358 0.2631327 0.2341462 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= 562 RedAO= T EigKep= 1.01D-05 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.19982587869 -1962.19982588 1 1.957218849433e+03 -9.071283828209e+03 2.933141632540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6771 265.09 0.0067 0.000 83 88 -0.10561 85 88 -0.24710 87 88 0.64157 -1962.02794542 2 Singlet-A 5.0060 247.67 0.0378 0.000 86 88 0.69686 3 Singlet-A 5.0974 243.23 0.0015 0.000 82 88 -0.10895 83 88 0.45443 85 88 0.43910 87 88 0.25342 4 Singlet-A 5.2475 236.27 0.0017 0.000 83 88 -0.12212 87 89 0.67121 5 Singlet-A 5.4621 226.99 0.0091 0.000 83 88 0.14086 84 88 0.14935 85 88 -0.15639 86 89 0.63355 87 89 0.10945 6 Singlet-A 5.4878 225.93 0.0085 0.000 83 88 -0.37024 84 88 -0.28075 85 88 0.40606 86 89 0.27556 87 88 0.10092 87 89 -0.11686 7 Singlet-A 5.6929 217.79 0.0854 0.000 81 88 0.19921 82 88 0.26448 83 88 -0.21207 84 88 0.51218 85 88 0.20037 8 Singlet-A 5.8577 211.66 0.0388 0.000 85 89 -0.43860 87 90 0.48834 9 Singlet-A 5.9620 207.96 0.1127 0.000 81 88 0.31123 82 88 0.46928 83 88 0.15594 84 88 -0.30747 87 90 -0.10745 10 Singlet-A 6.0380 205.34 0.0012 0.000 85 89 0.36815 86 90 0.30505 86 92 0.23266 86 94 -0.12727 86 95 -0.15671 87 90 0.33013 87 92 0.15865 PT12206.100S 2024-09-20T11:07:44.000 -88.87192 -88.81850 -77.19807 -19.18157 -19.16535 -19.16534 -19.12714 -19.12314 -14.38198 -10.35178 -10.31009 -10.23272 -10.23184 -10.22897 -10.21960 -10.20068 -10.16035 -10.15885 -10.15724 -7.95815 -7.90637 -6.68029 -5.92189 -5.91824 -5.91206 -5.87072 -5.86308 -5.86291 -4.84226 -4.84220 -4.84036 -1.13645 -1.08896 -1.07428 -1.04495 -1.04303 -0.95621 -0.81972 -0.78854 -0.77785 -0.75946 -0.74372 -0.72140 -0.69492 -0.66950 -0.65291 -0.62329 -0.62086 -0.57257 -0.55692 -0.53530 -0.52887 -0.51613 -0.51061 -0.50164 -0.48521 -0.48056 -0.47762 -0.46866 -0.45808 -0.44673 -0.44211 -0.42925 -0.42561 -0.41595 -0.41260 -0.40630 -0.39682 -0.39471 -0.38911 -0.38541 -0.38067 -0.37848 -0.36792 -0.36145 -0.35687 -0.34578 -0.34201 -0.32388 -0.31729 -0.31271 -0.30668 -0.29894 -0.28896 -0.27788 -0.25689 -0.25262 -0.05072 -0.01952 -0.00347 0.00654 0.01118 0.01458 0.01623 0.01821 0.02655 0.02788 0.03446 0.03601 0.03770 0.03950 0.05210 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0.59426 0.59991 0.60639 0.61231 0.62051 0.62653 0.63963 0.63994 0.64702 0.65323 0.66020 0.66758 0.67175 0.67756 0.68003 0.68943 0.69128 0.70146 0.70401 0.70998 0.71466 0.72316 0.72681 0.72858 0.73322 0.74441 0.74785 0.74934 0.75473 0.75926 0.76329 0.77312 0.78691 0.79813 0.80419 0.80793 0.81729 0.82820 0.83883 0.84420 0.84846 0.85755 0.86424 0.88056 0.88761 0.89339 0.89932 0.90642 0.92837 0.93573 0.94062 0.95337 0.96339 0.96578 0.97907 0.98526 1.01039 1.01749 1.03062 1.03826 1.05483 1.06152 1.07181 1.08323 1.09235 1.10907 1.11248 1.12008 1.14419 1.15414 1.17119 1.18115 1.19064 1.20144 1.20818 1.22775 1.23059 1.23890 1.25000 1.25514 1.26375 1.27454 1.28220 1.28732 1.29690 1.29951 1.31845 1.33112 1.34234 1.35418 1.36114 1.37920 1.38712 1.39613 1.41538 1.43854 1.47910 1.49155 1.49931 1.50282 1.51741 1.51922 1.52858 1.53599 1.54483 1.54707 1.55215 1.56527 1.57064 1.57468 1.57977 1.58839 1.59155 1.59527 1.60265 1.61491 1.62350 1.62966 1.63386 1.63720 1.64157 1.64618 1.65201 1.65828 1.66392 1.67132 1.68623 1.69381 1.69886 1.70855 1.71133 1.72504 1.73319 1.73754 1.74135 1.74567 1.75972 1.76836 1.77411 1.78058 1.79133 1.80485 1.81385 1.82318 1.82534 1.84613 1.85331 1.86063 1.86459 1.87116 1.88036 1.88640 1.89885 1.90771 1.92364 1.93305 1.95228 1.95854 1.98428 1.99768 2.00603 2.01407 2.03696 2.04601 2.06526 2.06726 2.07920 2.10007 2.11008 2.13354 2.13873 2.15122 2.16282 2.16706 2.19048 2.19597 2.21074 2.21646 2.24055 2.28397 2.30212 2.31201 2.32160 2.34774 2.35423 2.35668 2.37783 2.44799 2.46539 2.47596 2.48296 2.49034 2.49758 2.50241 2.51455 2.51700 2.52886 2.53748 2.54536 2.56214 2.57964 2.58468 2.59398 2.60375 2.61014 2.61457 2.62313 2.62974 2.63535 2.64184 2.64830 2.66834 2.67850 2.68628 2.69490 2.69886 2.71661 2.72186 2.73696 2.77446 2.78485 2.78747 2.79976 2.80883 2.82620 2.83939 2.85130 2.86065 2.86366 2.87219 2.89064 2.89263 2.90342 2.91902 2.92698 2.93002 2.93711 2.94791 2.96352 2.97235 2.99259 3.00716 3.02536 3.06411 3.09516 3.11072 3.11921 3.13671 3.14705 3.19431 3.23086 3.26071 3.27795 3.31519 3.32128 3.33344 3.33894 3.36684 3.42264 3.44168 3.44760 3.58042 3.60163 3.65515 3.77859 3.78836 3.81495 3.81686 3.82441 3.82651 3.82930 3.83180 3.83559 3.84380 3.84854 3.85684 3.87857 3.93302 3.99690 4.01419 4.01577 4.03193 4.13895 4.17015 4.24256 4.24845 4.26417 4.84009 4.92198 5.09025 5.10284 5.10846 5.14244 5.18408 5.20908 5.21646 5.22974 5.25124 5.41910 5.45960 5.54386 5.66602 5.81040 5.91732 7.20099 7.94178 7.99589 13.95608 14.00191 14.05636 17.34873 17.35876 17.36958 17.44766 17.46821 17.52365 23.82229 23.83042 23.86350 23.87651 23.88851 23.89253 23.96157 23.98826 24.00968 24.02802 35.54341 49.91769 49.92875 49.94685 50.01208 50.02903 163.34169 189.13528 189.19313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.300546 -0.297064 -0.251807 -0.012282 0.022666 -0.033367 -0.340456 -0.324444 0.122513 -0.438969 -0.158425 -0.111523 -0.215960 -0.314812 -0.093390 -0.637181 -0.511122 -0.146855 -0.454867 0.270638 0.277103 0.215480 0.201906 0.215344 0.214928 0.195372 0.208930 0.190812 0.169352 0.176592 0.171351 0.171639 0.167441 0.168640 0.189278 0.191742 0.171584 0.163484 0.165182 -0.00000 5.5270 4.9888 0.2715 7.4505 -136.6237 -142.2887 -131.2162 -2.5627 17.8094 -4.9868 0.0858 -5.5791 5.4933 -2.5627 17.8094 -4.9868 115.8731 100.6139 -8.5579 7.3113 44.8053 -23.2272 11.0109 -5.5085 28.1904 5.5327 -3466.9928 -2507.9874 -1751.4011 -77.2794 110.8907 83.1138 -61.7649 72.3878 2.0224 -938.7207 -911.8120 -699.5915 -18.5750 89.7245 -22.3440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-20T00:00:00.000 0 Electronic spectrum Mecarbam CONF1060 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.1998259 RMSD=7.738e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.5444181865 0.2156834398 1.9417258939 0 -3.4541117787 -1.0108677782 -0.5075099661 0 -1.6051048818 -0.6368531319 -0.0014333296 0 -0.7448650365 0.3099879117 -0.9737506834 0 -0.5616213971 -1.8568596276 -0.0110936236 0 2.4765774296 0.5808810878 -1.3362409871 0 0.5010639725 2.684594482 2.0598183593 0 2.3409787535 -0.6951912031 0.5153730132 0 1.7588962204 1.5551200283 0.5635671407 0 0.2844342805 0.3297904036 2.2285364025 0 0.8612836999 1.5966504395 1.6209021065 0 -1.2185275638 1.6287631059 -1.408499646 0 -0.7638385325 -3.0713799394 0.7817599554 0 2.1021208069 2.8598427624 -0.0438244969 0 2.1995190661 0.3677669496 -0.0555502598 0 -0.5052299575 1.9635640687 -2.6969295499 0 0.4418153061 -3.9517917294 0.5530964806 0 2.9816771545 -0.5507199504 -2.1190395829 0 1.8424533424 -1.4118093759 -2.6226534611 0 0.7521121253 -0.5914468751 1.9084424556 0 0.382858194 0.425129274 3.3104160733 0 -0.9859271564 2.3405621177 -0.6140923613 0 -2.3005680864 1.588144493 -1.5492200433 0 -1.6880938292 -3.5489645891 0.4499662488 0 -0.8626031976 -2.7870332188 1.8321766463 0 2.3383693174 3.561340974 0.7528216461 0 1.2639904616 3.2432215189 -0.626329178 0 2.9712622734 2.739744438 -0.6807757026 0 0.57623496 1.9653597461 -2.5553724509 0 -0.8155789977 2.9591728554 -3.0257535148 0 -0.7608774443 1.2437056615 -3.477783616 0 0.3272356181 -4.8714218923 1.1330556666 0 1.3557387438 -3.4480076499 0.8746969414 0 0.5343352028 -4.2169646252 -0.5024942873 0 3.6846085518 -1.1113895637 -1.5029165539 0 3.5200233082 -0.071247183 -2.9348470802 0 2.2547541433 -2.2057711649 -3.2516511997 0 1.2969641816 -1.8694925903 -1.7972393607 0 1.1469573755 -0.8210009484 -3.222534196 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5444,.2157,1.9417;-3.4541,-1.0109,-.5075;-1.6051,-.6369,-.0014;-.7449,.31,-.9738;-.5616,-1.8569,-.0111;2.4766,.5809,-1.3362;.5011,2.6846,2.0598;2.341,-.6952,.5154;1.7589,1.5551,.5636;.2844,.3298,2.2285;.8613,1.5966,1.6209;-1.2185,1.6288,-1.4085;-.7638,-3.0714,.7818;2.1021,2.8598,-.0438;2.1995,.3678,-.0556;-.5052,1.9636,-2.6969;.4418,-3.9518,.5531;2.9817,-.5507,-2.119;1.8425,-1.4118,-2.6227;.7521,-.5914,1.9084;.3829,.4251,3.3104;-.9859,2.3406,-.6141;-2.3006,1.5881,-1.5492;-1.6881,-3.549,.45;-.8626,-2.787,1.8322;2.3384,3.5613,.7528;1.264,3.2432,-.6263;2.9713,2.7397,-.6808;.5762,1.9654,-2.5554;-.8156,2.9592,-3.0258;-.7609,1.2437,-3.4778;.3272,-4.8714,1.1331;1.3557,-3.448,.8747;.5343,-4.217,-.5025;3.6846,-1.1114,-1.5029;3.52,-.0712,-2.9348;2.2548,-2.2058,-3.2517;1.297,-1.8695,-1.7972;1.147,-.821,-3.2225; 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 Mecarbam CONF1060 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1059 A 945 A 945 1364 1059 87 87 2218.7655462463 39 39 39 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 -0.0539470774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.339179 0.000000 2.122821 1.953158 0.000000 3.024596 3.049928 1.606836 0.000000 3.012446 3.054281 1.605418 2.378133 0.000000 5.200658 6.196252 4.463711 3.253071 4.114517 0.000000 3.208343 5.990912 4.440351 4.048906 5.103213 4.456622 0.000000 4.237981 5.893133 3.980210 3.570757 3.170446 2.252825 4.146510 0.000000 3.821688 5.908211 4.054686 3.191006 4.166130 2.252438 2.257570 2.324875 0.000000 1.854719 4.822866 3.078559 3.363702 3.242405 4.192395 2.370759 2.866163 2.539211 0.000000 2.792382 5.472835 3.701835 3.311712 4.076126 3.519326 1.227203 2.943506 1.387584 1.518851 0.000000 3.650618 3.574531 2.694864 1.467151 3.812327 3.841494 4.012606 4.666062 3.572047 4.144183 3.674768 0.000000 3.572060 3.625672 2.692219 3.809964 1.464434 5.322146 6.030311 3.918817 5.274116 3.841874 5.013551 5.205317 0.000000 4.922523 6.787424 5.096293 3.933427 5.416999 2.646550 2.649417 3.606663 1.479537 3.856005 2.430359 3.795339 6.638879 0.000000 4.246093 5.836818 3.935398 3.084774 3.546102 1.327534 3.567523 1.214843 1.409703 2.980947 2.472149 3.886338 4.616309 2.494006 0.000000 5.064793 4.726173 3.903536 2.400226 4.670389 3.557311 4.915197 5.048641 3.990480 5.249095 4.543749 1.510277 6.125261 3.826298 4.103550 0.000000 4.820919 4.995214 3.935251 4.679983 2.390384 5.315541 6.805538 3.770105 5.662234 4.600414 5.665807 6.143874 1.510302 7.036426 4.703037 6.815497 0.000000 6.128844 6.650424 5.052746 3.992446 4.324859 1.465749 5.838112 2.715050 3.623001 5.191516 4.805667 4.785053 5.366307 4.088040 2.390267 4.337523 5.015825 0.000000 5.912122 5.717359 4.399660 3.518193 3.577414 2.455155 6.364385 3.257189 4.354498 5.384667 5.293514 4.482059 4.597495 4.996479 3.143948 4.112211 4.301010 1.514243 0.000000 2.434465 4.868784 3.034165 3.370543 2.647977 3.856955 3.289132 2.115633 2.725812 1.081601 2.209608 4.451388 3.117305 4.188707 2.621516 5.414651 3.636642 4.603611 4.732089 0.000000 2.373094 5.600088 4.006014 4.431603 4.139075 5.098955 2.585179 3.591882 3.273460 1.090523 2.110879 5.126533 4.464817 4.487162 3.825347 6.264478 5.173367 6.097961 6.380131 1.770679 0.000000 3.370345 4.163577 3.102214 2.076222 4.261689 3.950559 3.078847 4.643252 3.088342 3.706421 2.993458 1.091716 5.593464 3.182907 3.788266 2.170578 6.557019 5.134809 5.110220 4.240358 4.576486 0.000000 3.826502 3.028314 2.798201 2.094054 4.154253 4.886825 4.698564 5.569571 4.576485 4.747329 4.477394 1.091908 5.431959 4.823598 4.896035 2.163658 6.529264 5.727264 5.226529 5.101461 5.671811 1.780134 0.000000 4.051983 3.236899 2.948057 4.219972 2.084403 6.131121 6.800095 4.937786 6.160059 4.700949 5.860697 5.521164 1.091981 7.462062 5.541648 6.456787 2.170119 6.115229 5.145210 4.102276 5.316431 6.025926 5.546329 0.000000 3.081100 3.917246 2.921765 4.180745 2.086494 5.703669 5.643591 4.046321 5.228377 3.344755 4.715199 5.488891 1.092695 6.648021 4.784649 6.573332 2.166614 5.949092 5.390184 2.726485 3.748914 5.682576 5.713472 1.781146 0.000000 5.261460 7.486412 5.809021 4.801946 6.192771 3.642310 2.419218 4.263151 2.096790 4.103572 2.606790 4.588865 7.322398 1.087455 3.297220 4.747603 7.751385 5.056726 6.030919 4.593182 4.494567 3.796011 5.541899 8.176831 7.191181 0.000000 4.862926 6.353887 4.865920 3.572123 5.451807 3.010382 2.847720 4.239632 2.123787 4.194981 2.814857 3.062868 6.780044 1.090300 3.077213 3.009161 7.337250 4.424096 5.097965 4.625124 4.920976 2.424268 4.036965 7.483783 6.850593 1.776949 0.000000 5.799980 7.441945 5.727657 4.449624 5.835967 2.309770 3.689956 3.691451 2.102750 4.635841 3.325116 4.395247 7.061102 1.084222 2.571531 4.093083 7.259284 3.591082 4.720222 4.767128 5.290264 3.977831 5.465581 7.907973 7.180440 1.769400 1.780795 0.000000 5.270904 5.412519 4.248807 2.643310 4.730479 2.648464 4.671502 4.429710 3.360769 5.064190 4.202198 2.156336 6.188780 3.071856 3.381784 1.090692 6.685307 3.508161 3.607368 5.147216 6.067716 2.519860 3.070933 6.675853 6.626166 4.073871 2.413948 3.138461 0.000000 5.721345 5.391162 4.764585 3.351701 5.687428 4.398752 5.260417 5.988139 4.634923 5.977562 5.124426 2.132573 7.132139 4.173097 4.962692 1.093471 7.883568 5.249822 5.131580 6.277806 6.928541 2.495558 2.503011 7.429520 7.524665 4.958591 3.187872 4.459511 1.773716 0.000000 5.571521 4.599906 4.041563 2.672502 4.655228 3.937849 5.859496 5.415361 4.772709 5.872819 5.362143 2.153984 6.063306 4.754023 4.609002 1.092376 6.684883 4.367249 3.815801 5.887984 6.932377 3.074812 2.491715 6.265512 6.667299 5.733654 4.028517 4.897984 1.777497 1.774867 0.000000 5.480481 5.647470 4.790885 5.695177 3.344657 6.359615 7.614623 4.677349 6.608662 5.315498 6.508392 7.148517 2.134011 8.019209 5.689229 7.879011 1.093252 6.024172 5.326364 4.370347 5.726905 7.535890 7.471677 2.505406 2.499833 8.677599 8.355859 8.258978 7.772264 8.939795 7.735542 0.000000 4.792921 5.566400 4.175738 4.685278 2.644361 4.730377 6.304268 2.945812 5.028978 4.153593 5.123464 6.132979 2.154784 6.417924 4.017146 6.745727 1.092008 4.472182 4.076083 3.097246 4.677650 6.419302 6.678831 3.074981 2.504934 7.078940 6.858137 6.581617 6.455815 7.808975 6.740647 1.775014 0.000000 5.472093 5.117303 4.200650 4.727762 2.648149 5.242782 7.361934 4.086918 5.996082 5.309799 6.197889 6.169757 2.155674 7.262887 4.898200 6.640420 1.092313 4.695109 3.751685 4.359406 6.009182 6.732370 6.544586 2.508505 3.073569 8.082846 7.496807 7.373344 6.514384 7.725675 6.352074 1.773761 1.778385 0.000000 6.400735 7.208486 5.519122 4.681940 4.561988 2.085881 6.102256 2.460092 3.884456 5.249945 5.006285 5.617659 5.371219 4.517068 2.547207 5.332519 4.776063 1.089986 2.176603 4.528493 6.035778 5.875362 6.565970 6.214616 5.882836 5.360515 5.058699 4.002001 4.498448 6.256213 5.404528 5.688422 4.066505 4.535379 0.000000 7.036467 7.444019 5.932265 4.709619 5.328843 2.017323 6.454104 3.699118 4.240936 6.106586 5.532235 5.260574 6.416030 4.354279 3.197939 4.516606 6.058031 1.088693 2.169980 5.602624 7.006533 5.613049 6.209092 7.118705 7.021925 5.309511 4.626515 3.644674 3.599675 5.290478 4.511097 7.055735 5.531660 5.658414 1.777473 0.000000 6.875196 6.445871 5.284310 4.529414 4.307543 3.388721 7.429860 4.059527 5.380155 6.351668 6.335767 5.492226 5.111711 5.997824 4.103804 5.030764 4.561956 2.133172 1.093620 5.611643 7.313437 6.174778 6.167903 5.572449 5.991752 7.021565 6.129066 5.619689 4.549787 6.012871 4.587381 5.481485 4.402060 3.816098 2.510025 2.501492 0.000000 5.138217 4.997335 3.628543 3.097957 2.577754 2.758322 6.020802 2.795912 4.185064 4.697758 4.887500 4.326270 3.513215 5.107774 2.975469 4.330089 3.254432 2.163556 1.090110 3.957568 5.673537 4.933152 4.995899 4.096478 4.321837 6.089441 5.245185 5.029397 3.974960 5.411848 4.092792 4.305645 3.103934 2.787220 2.522339 3.077309 1.773629 0.000000 5.915049 5.345769 4.240666 3.148834 3.782274 2.700234 6.372568 3.925999 4.511650 5.637591 5.420842 3.858443 4.974909 4.956324 3.542717 3.280211 4.955246 2.157996 1.092074 5.151264 6.694485 4.620460 4.526521 5.382059 5.783919 6.035548 4.824094 4.739993 2.921410 4.263799 2.822764 6.004083 4.871556 4.393915 3.079137 2.505262 1.773598 1.775754 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4915,-1.7555,-1.1024;-3.2688,-.6019,1.4784;-1.6546,-.2893,.4241;-.252,-.2456,1.2067;-1.4828,1.1428,-.2809;2.579,1.1245,.3753;1.5155,-2.848,-1.3423;1.4192,1.2923,-1.5488;2.1861,-.7655,-.7854;.0026,-1.154,-2.022;1.2855,-1.6429,-1.3723;.1754,-1.3152,2.1154;-2.4669,1.6787,-1.2237;3.3003,-1.3882,-.0373;1.9994,.6299,-.7118;1.1779,-.7197,3.0754;-1.9348,3.0067,-1.7076;2.5058,2.5734,.5841;1.197,2.9602,1.2401;-.0697,-.0831,-2.155;-.0645,-1.6418,-2.9951;.6122,-2.1094,1.5069;-.699,-1.7045,2.6408;-3.4204,1.7854,-.7023;-2.5834,.9671,-2.0448;3.7339,-2.1736,-.6519;2.9405,-1.8181,.8978;4.0566,-.6385,.1668;2.0302,-.3002,2.5394;1.539,-1.5059,3.744;.7155,.065,3.6785;-2.6449,3.4382,-2.418;-.9733,2.879,-2.2093;-1.8118,3.7025,-.8746;2.6514,3.0692,-.3756;3.3592,2.7776,1.2286;1.2073,4.0362,1.4354;.3481,2.7316,.5955;1.0711,2.4371,2.1904; 0.3430358 0.2631327 0.2341462 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= 945 RedAO= T EigKep= 5.75D-06 NBF= 945 NBsUse= 945 1.00D-06 EigRej= -1.00D+00 NBFU= 945 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= 1043 1043 1043 1043 1043 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20508949115 -1962.29277784643 -0.087688355286 -1962.28942995611 0.003347890322 -1962.29519143932 -0.005761483209 -1962.29527437241 -0.000082933085 -1962.29528083878 -0.000006466372 -1962.29528235298 -0.000001514198 -1962.29528242848 -0.000000075502 -1962.29528244067 -0.000000012195 -1962.29528244085 -0.000000000181 -1962.29528244117 -0.000000000322 -1962.29528244 11 1.956879928197e+03 -9.071634983940e+03 2.933736252945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547485903 LenY= 7546363363 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT10818S 2024-09-20T11:31:47.000 -88.86895 -88.81514 -77.18422 -19.18058 -19.16286 -19.16282 -19.12484 -19.12139 -14.38011 -10.34764 -10.30665 -10.22984 -10.22897 -10.22707 -10.21617 -10.19882 -10.15859 -10.15714 -10.15590 -7.95418 -7.90248 -6.66271 -5.91754 -5.91418 -5.90901 -5.86585 -5.85978 -5.85968 -4.82508 -4.82498 -4.82308 -1.13219 -1.08097 -1.07000 -1.03939 -1.03815 -0.95325 -0.81412 -0.78427 -0.77580 -0.75742 -0.73806 -0.71751 -0.69217 -0.66554 -0.64925 -0.62102 -0.61876 -0.56911 -0.55527 -0.53301 -0.52436 -0.51415 -0.50859 -0.49852 -0.48306 -0.47898 -0.47446 -0.46706 -0.45647 -0.44453 -0.44032 -0.42721 -0.42377 -0.41368 -0.41093 -0.40530 -0.39571 -0.39322 -0.38791 -0.38424 -0.37982 -0.37778 -0.36597 -0.35932 -0.35498 -0.34458 -0.34027 -0.32270 -0.31616 -0.31126 -0.30472 -0.29749 -0.28826 -0.27611 -0.25552 -0.25153 -0.04926 -0.01607 -0.00392 0.00577 0.01021 0.01411 0.01507 0.01743 0.02523 0.02756 0.03326 0.03509 0.03629 0.03787 0.05049 0.05116 0.05716 0.06012 0.06245 0.06298 0.06551 0.07186 0.07829 0.08181 0.08401 0.08702 0.08952 0.09167 0.09357 0.09680 0.09928 0.10072 0.10658 0.11199 0.11345 0.11474 0.12152 0.12454 0.12691 0.12741 0.13181 0.13353 0.13815 0.14303 0.14432 0.14862 0.15057 0.15512 0.15660 0.16049 0.16241 0.16714 0.16860 0.17279 0.17513 0.17931 0.18226 0.18622 0.18925 0.19275 0.19604 0.19813 0.20169 0.20304 0.20409 0.20647 0.21034 0.21366 0.21596 0.21921 0.22027 0.22197 0.22653 0.22717 0.23489 0.23648 0.24034 0.24265 0.24628 0.24948 0.25098 0.25763 0.25824 0.26000 0.26579 0.27026 0.27365 0.27613 0.28050 0.28729 0.28813 0.29082 0.29756 0.30072 0.30468 0.31290 0.31445 0.31625 0.31848 0.32174 0.32353 0.32606 0.32703 0.32962 0.33252 0.33772 0.34109 0.34349 0.34692 0.34826 0.35460 0.35646 0.36133 0.36646 0.36802 0.37136 0.37367 0.37763 0.37846 0.38280 0.38711 0.38923 0.39421 0.39753 0.40423 0.40613 0.41198 0.42018 0.42373 0.43021 0.43063 0.43453 0.44264 0.44752 0.45427 0.46044 0.46414 0.47192 0.47470 0.47718 0.48179 0.48916 0.49488 0.49790 0.49990 0.50701 0.51191 0.51457 0.51462 0.52328 0.52461 0.53039 0.53453 0.53657 0.53992 0.54808 0.54946 0.55404 0.56228 0.56509 0.56918 0.57670 0.58158 0.58505 0.59437 0.59682 0.59829 0.60198 0.60746 0.61002 0.61291 0.61885 0.62302 0.62587 0.63367 0.63671 0.64213 0.64304 0.64720 0.65382 0.66016 0.66049 0.66773 0.66897 0.67573 0.67873 0.68642 0.68957 0.69246 0.69353 0.69631 0.70052 0.70138 0.70882 0.71962 0.72507 0.72668 0.73282 0.73766 0.74317 0.74602 0.75689 0.76089 0.76470 0.77445 0.77987 0.78218 0.79090 0.79537 0.79954 0.80622 0.80909 0.81962 0.82804 0.83464 0.84063 0.84733 0.85604 0.86150 0.86356 0.86885 0.87061 0.88085 0.88616 0.89459 0.89758 0.90601 0.90976 0.91863 0.92078 0.92532 0.93457 0.94367 0.94654 0.95358 0.96082 0.96519 0.96707 0.97233 0.97785 0.98919 0.99457 1.00052 1.00731 1.01089 1.01561 1.02336 1.02433 1.02737 1.03259 1.03522 1.04341 1.04690 1.05313 1.06116 1.06378 1.06767 1.07338 1.08301 1.08768 1.09280 1.10049 1.10237 1.10872 1.11249 1.11668 1.12184 1.12853 1.13445 1.13613 1.14038 1.14254 1.14675 1.15281 1.15799 1.16276 1.16497 1.17145 1.17336 1.18140 1.18623 1.18913 1.19398 1.19873 1.19998 1.20633 1.20874 1.21137 1.21566 1.21826 1.23013 1.23143 1.23684 1.24437 1.24869 1.25547 1.25954 1.26483 1.27088 1.27517 1.27953 1.27995 1.28668 1.29613 1.29923 1.30269 1.30988 1.31217 1.32091 1.32274 1.33233 1.33324 1.34208 1.34362 1.35173 1.35471 1.35935 1.36423 1.36738 1.37045 1.37360 1.37974 1.38826 1.38945 1.39515 1.40247 1.40774 1.40973 1.41527 1.42511 1.42756 1.43064 1.43771 1.44758 1.45209 1.45889 1.46330 1.47165 1.48159 1.48566 1.49793 1.50303 1.50578 1.52425 1.52732 1.53151 1.53356 1.54116 1.54693 1.55283 1.56079 1.56738 1.57547 1.58423 1.59017 1.59175 1.60475 1.61240 1.62029 1.62217 1.63222 1.64233 1.65027 1.65580 1.67052 1.67249 1.67996 1.68904 1.69717 1.70179 1.70777 1.71671 1.72699 1.73233 1.74021 1.74749 1.75390 1.76014 1.76712 1.77580 1.78749 1.79763 1.80129 1.81341 1.81598 1.82405 1.83391 1.83564 1.84865 1.86306 1.86856 1.88796 1.89922 1.90608 1.91929 1.92574 1.93035 1.93571 1.95176 1.95569 1.95703 1.96436 1.97739 1.97905 1.99113 2.00668 2.01515 2.02180 2.02897 2.03565 2.04771 2.05677 2.06015 2.07089 2.07363 2.08014 2.09504 2.09732 2.10860 2.11715 2.13328 2.14099 2.15250 2.15678 2.17208 2.17599 2.17990 2.19929 2.21099 2.22537 2.22937 2.23528 2.24406 2.25284 2.25727 2.26941 2.27039 2.27785 2.28785 2.29713 2.31005 2.31393 2.32519 2.33194 2.33452 2.35274 2.36840 2.37240 2.38433 2.39003 2.40368 2.42344 2.43667 2.44753 2.48304 2.49306 2.50122 2.51497 2.52685 2.55007 2.56301 2.58775 2.61379 2.64028 2.69522 2.70131 2.71595 2.72444 2.73816 2.76214 2.77056 2.79662 2.81828 2.83642 2.84573 2.85730 2.85931 2.87789 2.88910 2.90648 2.91292 2.92827 2.93203 2.94534 2.95690 2.96225 2.97020 2.97503 2.98051 2.98398 2.98885 3.01345 3.01795 3.02623 3.03002 3.03740 3.04971 3.05485 3.06905 3.07486 3.07913 3.08660 3.09377 3.10449 3.10843 3.11367 3.12285 3.13242 3.13937 3.15170 3.16768 3.17574 3.18246 3.19399 3.20247 3.21388 3.21598 3.21867 3.23030 3.24666 3.25201 3.25850 3.26340 3.27575 3.28582 3.30012 3.31034 3.31605 3.32693 3.33153 3.34197 3.34681 3.34931 3.35582 3.37261 3.38214 3.39180 3.39671 3.41074 3.42006 3.42794 3.45203 3.45286 3.46499 3.48525 3.49861 3.52123 3.54589 3.55185 3.55771 3.56568 3.58937 3.60148 3.61649 3.62795 3.65579 3.66259 3.66540 3.67232 3.68273 3.69491 3.69746 3.70005 3.71651 3.72948 3.73777 3.74127 3.76634 3.78084 3.79845 3.80439 3.82392 3.83685 3.84651 3.84741 3.86584 3.87247 3.88412 3.89065 3.91760 3.93328 3.94425 3.95381 3.96340 3.97643 3.98702 4.00216 4.02633 4.03939 4.05963 4.07153 4.10166 4.11098 4.11433 4.12125 4.13148 4.14696 4.16275 4.17877 4.19059 4.21520 4.22199 4.24739 4.25338 4.26601 4.28620 4.29340 4.31509 4.31813 4.33029 4.33827 4.34409 4.35073 4.36039 4.36490 4.37054 4.37619 4.38580 4.39089 4.39506 4.40237 4.40936 4.42589 4.43158 4.44556 4.45575 4.46284 4.48528 4.49431 4.49802 4.50894 4.52322 4.52777 4.53704 4.54513 4.55063 4.55722 4.56911 4.57785 4.58796 4.60219 4.60817 4.61700 4.62959 4.63239 4.64316 4.65329 4.65713 4.66293 4.69343 4.69773 4.70488 4.70826 4.71506 4.72293 4.73391 4.74147 4.74573 4.75130 4.79275 4.80116 4.81838 4.82968 4.83339 4.85609 4.87261 4.87597 4.90331 4.93887 4.95307 4.99018 4.99704 5.10441 5.11513 5.13472 5.13923 5.14588 5.17334 5.19102 5.21668 5.23387 5.25104 5.25871 5.27853 5.28962 5.30604 5.31755 5.33502 5.34140 5.35439 5.38902 5.43303 5.45864 5.47467 5.50025 5.51401 5.52205 5.52394 5.54225 5.54693 5.55387 5.56605 5.57143 5.59641 5.60979 5.61927 5.63572 5.64627 5.65492 5.66079 5.67828 5.69164 5.71850 5.72740 5.74812 5.75475 5.76847 5.78176 5.79000 5.79653 5.80924 5.81507 5.83645 5.85084 5.85608 5.86319 5.87311 5.89920 5.90853 5.92442 5.92880 5.99160 6.01966 6.09678 6.10882 6.17856 6.28075 6.29116 6.35220 6.36465 6.38748 6.45798 6.59627 6.64605 6.84032 7.07505 7.14089 7.16222 7.21589 7.22684 7.23291 7.23784 7.24868 7.25820 7.30707 7.31185 7.33888 7.35584 7.39825 7.43363 7.43404 7.44160 7.45647 7.46131 7.46545 7.48079 7.50794 7.64412 7.66046 7.68923 7.73338 7.74933 7.76083 7.77231 7.89328 7.90439 7.91042 7.92975 7.94916 7.95924 7.97748 7.99513 7.99607 8.08531 8.09352 8.16817 8.19677 8.20084 8.23029 8.25618 8.26243 8.27715 8.28485 8.29398 8.31912 8.33771 8.37244 8.41251 8.47871 8.50380 10.54438 10.61872 10.87129 11.27279 11.38688 14.22834 14.31476 14.35000 14.40222 14.42525 14.44559 14.44944 14.45205 14.46701 14.47267 14.47594 14.48997 14.49874 14.52238 14.55442 14.60434 14.66491 14.71460 14.76941 14.79601 14.80764 14.82677 14.88353 14.96163 14.98187 15.07786 15.12620 15.24354 17.46397 17.49402 17.56051 17.80024 17.84048 17.93063 24.24479 24.25997 24.27977 24.30094 24.35847 24.51893 24.52286 24.52785 25.04971 25.19682 36.10193 50.17835 50.19076 50.25135 50.44617 50.51701 164.17674 189.34219 189.40347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.554232 -0.825373 1.287808 -0.228674 -0.342239 -0.488434 -0.803095 -0.690894 -0.590820 -0.339561 0.916572 0.093646 0.004881 -0.233658 0.881003 -0.771431 -0.601698 0.093189 -0.609702 0.252360 0.192600 0.197002 0.185711 0.192800 0.198666 0.171790 0.190689 0.188568 0.203344 0.168327 0.169949 0.166553 0.183031 0.164312 0.174972 0.165024 0.163145 0.292223 0.181644 -0.00000 5.6596 5.0122 0.3000 7.5659 -136.0925 -141.6327 -130.8240 -2.3779 17.7387 -4.6769 0.0906 -5.4496 5.3590 -2.3779 17.7387 -4.6769 115.1920 98.1296 -8.8295 6.4020 43.6390 -22.9759 10.9849 -5.4203 27.7818 5.2597 -3455.0278 -2503.7077 -1750.0600 -72.9181 108.5856 83.0017 -59.4170 70.5583 3.2392 -937.8315 -909.5369 -699.5393 -16.5828 87.8915 -20.8886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-20T00:00:00.000 0 Single Point Mecarbam CONF1060water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2952824 RMSD=5.512e-09 Dipole=2.6379541,-0.2931251,-1.3474963 Quadrupole=-8.4105943,4.5411983,3.869396,0.3160817,-4.9168758,-11.3071675 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.5444181865 0.2156834398 1.9417258939 0 -3.4541117787 -1.0108677782 -0.5075099661 0 -1.6051048818 -0.6368531319 -0.0014333296 0 -0.7448650365 0.3099879117 -0.9737506834 0 -0.5616213971 -1.8568596276 -0.0110936236 0 2.4765774296 0.5808810878 -1.3362409871 0 0.5010639725 2.684594482 2.0598183593 0 2.3409787535 -0.6951912031 0.5153730132 0 1.7588962204 1.5551200283 0.5635671407 0 0.2844342805 0.3297904036 2.2285364025 0 0.8612836999 1.5966504395 1.6209021065 0 -1.2185275638 1.6287631059 -1.408499646 0 -0.7638385325 -3.0713799394 0.7817599554 0 2.1021208069 2.8598427624 -0.0438244969 0 2.1995190661 0.3677669496 -0.0555502598 0 -0.5052299575 1.9635640687 -2.6969295499 0 0.4418153061 -3.9517917294 0.5530964806 0 2.9816771545 -0.5507199504 -2.1190395829 0 1.8424533424 -1.4118093759 -2.6226534611 0 0.7521121253 -0.5914468751 1.9084424556 0 0.382858194 0.425129274 3.3104160733 0 -0.9859271564 2.3405621177 -0.6140923613 0 -2.3005680864 1.588144493 -1.5492200433 0 -1.6880938292 -3.5489645891 0.4499662488 0 -0.8626031976 -2.7870332188 1.8321766463 0 2.3383693174 3.561340974 0.7528216461 0 1.2639904616 3.2432215189 -0.626329178 0 2.9712622734 2.739744438 -0.6807757026 0 0.57623496 1.9653597461 -2.5553724509 0 -0.8155789977 2.9591728554 -3.0257535148 0 -0.7608774443 1.2437056615 -3.477783616 0 0.3272356181 -4.8714218923 1.1330556666 0 1.3557387438 -3.4480076499 0.8746969414 0 0.5343352028 -4.2169646252 -0.5024942873 0 3.6846085518 -1.1113895637 -1.5029165539 0 3.5200233082 -0.071247183 -2.9348470802 0 2.2547541433 -2.2057711649 -3.2516511997 0 1.2969641816 -1.8694925903 -1.7972393607 0 1.1469573755 -0.8210009484 -3.222534196