Gaussian 16 GINC-CIBELES03 ALCAMI Optimization Famphur CONF1 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 85 85 538 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C10H16NO5PS2)] C1[X(C10H16NO5PS2)] 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8235,-.0341,-.4689;2.7048,-.4387,1.83;3.1559,-.0792,.0049;2.0101,.6559,-.8754;-4.4676,1.125,-1.068;-4.1869,-1.3602,-.945;4.3946,.8768,-.2756;3.4892,-1.316,-.938;-4.1464,.0077,1.1589;-2.0724,.1551,-.6318;-1.5218,1.4307,-.6803;-1.2608,-.9719,-.6533;.6604,.4484,-.7614;-.1473,1.5763,-.7373;.1141,-.8268,-.7224;-3.6009,-1.1131,1.9209;-3.8867,1.2893,1.81;4.6095,2.0669,.4945;4.4921,-2.2702,-.5595;-2.1453,2.3142,-.6749;-1.6813,-1.9675,-.6284;.2954,2.5627,-.7739;.7374,-1.7093,-.7684;-2.5166,-1.0465,2.0519;-3.8498,-2.0637,1.459;-4.0611,-1.0977,2.9068;-4.3428,2.1096,1.2641;-2.8189,1.4887,1.9407;-4.3457,1.2568,2.7962;4.6856,1.8368,1.5567;3.8074,2.7866,.3329;5.5477,2.4925,.1503;4.2938,-2.6766,.4321;5.4829,-1.8175,-.5771;4.4496,-3.0719,-1.2911; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490559/Gau-1976201.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490559/" 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 Famphur CONF1 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 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 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 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 -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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 3 4 7 8 13 18 19 16 17 11 12 14 20 15 21 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4551 1.4551 1.6601 1.7688 1.9141 1.6211 1.5897 1.5905 1.3703 1.4337 1.4352 1.461 1.4607 1.3902 1.389 1.3834 1.0813 1.3843 1.081 1.3875 1.3878 1.0818 1.0814 1.0942 1.0858 1.0882 1.0858 1.0941 1.0883 1.0895 1.0897 1.0862 1.0898 1.0894 1.0862 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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 9 9 9 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 9 10 9 10 10 4 7 8 7 8 8 13 18 19 16 17 17 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.7307 107.3109 108.3689 107.1698 108.3355 106.2713 115.8733 117.6956 117.9425 100.4987 100.3023 101.5252 125.6115 121.419 120.4723 114.8 115.1238 111.9809 119.5652 119.5426 120.837 119.4385 121.4084 119.1531 119.7382 121.3077 118.9505 116.8518 121.9495 121.1551 119.5734 120.2637 120.1595 119.2532 119.2761 121.4544 112.6894 111.3606 107.684 109.3532 108.0464 107.507 111.3539 112.7452 107.6226 109.411 107.5153 107.9863 111.0282 110.9927 106.5299 109.6009 109.351 109.2701 111.144 110.7939 106.6027 109.5849 109.2953 109.3555 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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 4 4 15 15 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 19 19 19 14 15 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 178.4142 -49.3573 49.8578 -177.9137 -65.8114 66.4171 28.5001 -154.1805 158.5635 -24.1171 -86.5578 90.7616 -35.709 -163.6773 92.4235 -41.8084 84.9552 -172.135 -53.8374 179.4014 76.3352 134.4113 -47.9648 57.1897 -64.9823 176.1622 54.1836 -67.91 173.1972 73.6597 -49.6523 -167.2802 -60.0401 176.648 59.02 49.5738 -73.8506 167.1706 -176.8846 59.691 -59.2878 176.6388 -3.3853 -0.6451 179.3308 -177.2132 3.4913 0.0713 -179.2242 0.7724 -179.9061 -179.2041 0.1174 0.3651 -178.1918 179.6772 1.1203 177.3025 -2.0196 -0.3415 -179.6637 -177.7552 0.7691 -0.2325 178.2919 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 557 A 538 A 854 557 2013.7693866629 35 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= 538 RedAO= T EigKep= 3.39D-06 NBF= 538 NBsUse= 536 1.00D-06 EigRej= 9.90D-07 NBFU= 536 Berny optimization. local minimum Step number 23 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00233 0.00335 0.00702 0.00828 0.00971 0.01251 0.01470 0.01621 0.01981 0.02153 0.02255 0.02263 0.02280 0.02294 0.02363 0.02365 0.02450 0.02552 0.03081 0.07278 0.07339 0.07806 0.07830 0.10221 0.10249 0.10718 0.10736 0.10966 0.11293 0.12736 0.13863 0.14795 0.15281 0.15879 0.15909 0.15973 0.15992 0.16000 0.16003 0.16004 0.16010 0.16020 0.16033 0.16057 0.16092 0.16250 0.16445 0.16963 0.17805 0.19464 0.20655 0.21186 0.21502 0.22008 0.22782 0.23072 0.23460 0.23944 0.24326 0.24916 0.25161 0.27623 0.29036 0.31647 0.34341 0.34427 0.34785 0.34836 0.34859 0.34873 0.35028 0.35127 0.35217 0.35256 0.35374 0.35456 0.35787 0.35839 0.35859 0.36110 0.37036 0.37820 0.39581 0.40442 0.40677 0.43630 0.44067 0.45581 0.47500 0.47690 0.48192 0.48849 0.50159 0.51647 0.53579 0.57673 0.83734 0.93838 -1.04560073e-07 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 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 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 2.77913 2.77901 3.18742 3.38522 3.67245 3.07803 3.02357 3.02182 2.63752 2.75335 2.75509 2.79391 2.79374 2.63721 2.63702 2.62672 2.04456 2.62717 2.04452 2.62600 2.62905 2.04536 2.04555 2.07093 2.05509 2.05980 2.05500 2.07076 2.05973 2.06100 2.06185 2.05498 2.06110 2.06126 2.05505 2.07303 1.86281 1.88907 1.86249 1.88807 1.88051 2.01810 2.05550 2.05489 1.75610 1.75569 1.77290 2.16167 2.11841 2.11889 1.98729 1.99001 1.95371 2.07753 2.07804 2.12598 2.07607 2.10957 2.09754 2.07844 2.10779 2.09691 2.04838 2.10062 2.13359 2.07772 2.11647 2.08899 2.07455 2.11051 2.09812 1.95305 1.92698 1.86891 1.91953 1.89885 1.89479 1.92689 1.95383 1.86903 1.91950 1.89438 1.89843 1.91910 1.92021 1.84149 1.93149 1.92518 1.92447 1.91955 1.92086 1.84038 1.93239 1.92365 1.92501 3.13176 -0.88037 0.89845 -3.11367 -1.12583 1.14523 0.48674 -2.71524 2.75419 -0.44780 -1.52157 1.55963 -0.58492 -2.81902 1.64809 -0.84811 1.36129 -3.11970 -0.90520 -3.11389 1.36677 1.99219 -1.18546 1.11784 -1.01381 -3.08945 1.08228 -1.05123 -3.12721 1.25866 -0.88557 -2.94528 -1.03033 3.10862 1.04891 0.87377 -1.27091 2.93302 -3.12180 1.01670 -1.06256 3.08029 -0.06311 0.00081 3.14060 -3.08589 0.06658 -0.00644 -3.13715 0.00367 -3.14041 -3.13613 0.00298 0.00738 -3.13052 3.13817 0.00026 3.10219 -0.03696 -0.00262 3.14142 -3.10673 0.03120 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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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00005 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00016 0.00015 0.00016 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 0.00007 0.00007 0.00008 0.00008 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 2.77913 2.77901 3.18744 3.38521 3.67246 3.07803 3.02357 3.02182 2.63752 2.75336 2.75509 2.79391 2.79374 2.63721 2.63702 2.62672 2.04456 2.62717 2.04452 2.62600 2.62905 2.04536 2.04555 2.07093 2.05509 2.05980 2.05500 2.07076 2.05973 2.06100 2.06185 2.05498 2.06110 2.06126 2.05505 2.07303 1.86282 1.88908 1.86249 1.88807 1.88051 2.01811 2.05549 2.05489 1.75610 1.75569 1.77291 2.16166 2.11841 2.11890 1.98728 1.99001 1.95372 2.07753 2.07804 2.12597 2.07607 2.10957 2.09754 2.07844 2.10779 2.09690 2.04839 2.10062 2.13359 2.07772 2.11647 2.08899 2.07455 2.11051 2.09812 1.95304 1.92698 1.86891 1.91953 1.89886 1.89479 1.92689 1.95383 1.86903 1.91950 1.89438 1.89843 1.91910 1.92021 1.84149 1.93149 1.92518 1.92447 1.91955 1.92086 1.84038 1.93239 1.92365 1.92501 3.13180 -0.88034 0.89850 -3.11364 -1.12578 1.14527 0.48678 -2.71519 2.75423 -0.44774 -1.52154 1.55968 -0.58495 -2.81904 1.64806 -0.84814 1.36126 -3.11973 -0.90504 -3.11374 1.36692 1.99215 -1.18550 1.11783 -1.01382 -3.08945 1.08229 -1.05122 -3.12720 1.25872 -0.88551 -2.94522 -1.03026 3.10870 1.04899 0.87380 -1.27089 2.93304 -3.12180 1.01670 -1.06255 3.08031 -0.06309 0.00082 3.14061 -3.08592 0.06656 -0.00645 -3.13715 0.00368 -3.14041 -3.13612 0.00298 0.00738 -3.13052 3.13816 0.00025 3.10217 -0.03697 -0.00263 3.14141 -3.10672 0.03122 -0.00299 3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.000532 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.070725e-10 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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 3 4 7 8 13 18 19 16 17 11 12 14 20 15 21 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4707 1.4706 1.6867 1.7914 1.9434 1.6288 1.6 1.5991 1.3957 1.457 1.4579 1.4785 1.4784 1.3956 1.3955 1.39 1.0819 1.3902 1.0819 1.3896 1.3912 1.0824 1.0825 1.0959 1.0875 1.09 1.0875 1.0958 1.09 1.0906 1.0911 1.0874 1.0907 1.0908 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 9 9 9 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 9 10 9 10 10 4 7 8 7 8 8 13 18 19 16 17 17 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.7757 106.7314 108.2359 106.713 108.1785 107.7455 115.6288 117.7713 117.7363 100.6172 100.5937 101.5799 123.8546 121.3762 121.4032 113.8632 114.0192 111.9395 119.0339 119.0627 121.8094 118.9501 120.8694 120.1804 119.0856 120.7677 120.1438 117.3637 120.3568 122.2458 119.0447 121.265 119.6901 118.8629 120.9232 120.2135 111.9012 110.4076 107.0805 109.981 108.7962 108.5636 110.4028 111.9463 107.0876 109.9792 108.54 108.7721 109.9564 110.0198 105.5097 110.6659 110.3046 110.264 109.9822 110.0571 105.4463 110.7176 110.2171 110.295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 4 4 15 15 4 4 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 19 19 19 14 15 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 179.4364 -50.4416 51.4776 -178.4004 -64.5052 65.6168 27.8881 -155.5719 157.8033 -25.6568 -87.1796 89.3604 -33.5136 -161.5177 94.4286 -48.5932 77.9962 -178.7454 -51.8641 -178.413 78.31 114.1442 -67.9217 64.0476 -58.0873 -177.0122 62.0101 -60.2311 -179.1759 72.1161 -50.7394 -168.7522 -59.0336 178.1109 60.0981 50.0635 -72.8179 168.0495 -178.8661 58.2524 -60.8801 176.4876 -3.6157 0.0467 179.9433 -176.8088 3.8146 -0.3688 -179.7454 0.2105 -179.9321 -179.6869 0.1705 0.423 -179.3658 179.8037 0.0148 177.7421 -2.1176 -0.1501 179.9902 -178.0026 1.7877 -0.1721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0416273255 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8235,-.0341,-.4689;2.7048,-.4387,1.83;3.1559,-.0792,.0049;2.0101,.6559,-.8754;-4.4676,1.125,-1.068;-4.1869,-1.3602,-.945;4.3946,.8768,-.2756;3.4892,-1.316,-.938;-4.1464,.0078,1.1589;-2.0724,.1551,-.6318;-1.5218,1.4307,-.6803;-1.2608,-.972,-.6533;.6604,.4484,-.7614;-.1473,1.5763,-.7373;.1141,-.8268,-.7224;-3.6009,-1.1131,1.9209;-3.8867,1.2893,1.81;4.6095,2.0669,.4945;4.4921,-2.2702,-.5595;-2.1453,2.3142,-.6749;-1.6813,-1.9675,-.6284;.2954,2.5627,-.7739;.7374,-1.7093,-.7684;-2.5166,-1.0465,2.0519;-3.8498,-2.0637,1.459;-4.0611,-1.0977,2.9068;-4.3428,2.1096,1.2641;-2.8189,1.4887,1.9407;-4.3457,1.2568,2.7962;4.6856,1.8368,1.5567;3.8074,2.7866,.3329;5.5477,2.4925,.1503;4.2938,-2.6766,.4321;5.4829,-1.8175,-.5771;4.4496,-3.0719,-1.2911; 0.000000 6.933042 0.000000 6.995525 1.914098 0.000000 5.888270 3.000009 1.621135 0.000000 1.455117 7.892246 7.792221 6.497538 0.000000 1.455110 7.486313 7.513895 6.517043 2.504059 0.000000 8.270634 3.003228 1.589700 2.468683 8.901025 8.893461 0.000000 7.438934 3.007740 1.590489 2.465763 8.323810 7.676145 2.463156 0.000000 1.660109 6.898429 7.393374 6.516199 2.512154 2.509884 8.704083 8.028117 0.000000 1.768806 5.406906 5.272057 4.120270 2.620732 2.620183 6.516841 5.760939 2.744107 0.000000 2.736421 5.259353 4.962861 3.621155 2.986908 3.868072 5.956029 5.720205 3.506589 1.390214 0.000000 2.735127 4.709260 4.553774 3.660316 3.853964 2.966098 5.961868 4.770885 3.545517 1.389023 2.416975 0.000000 4.519196 3.417901 2.663263 1.370331 5.181526 5.176913 3.789974 3.338600 5.194881 2.751487 2.394476 2.391630 0.000000 4.022393 4.334243 3.768605 2.349590 4.356415 4.998452 4.618556 4.650766 4.695607 2.395178 1.383376 2.782196 1.387501 0.000000 4.024585 3.657430 3.215567 2.411770 4.992152 4.339648 4.628649 3.417106 4.731559 2.398570 2.788305 1.384272 1.387833 2.417375 0.000000 2.631549 6.342324 7.098860 6.513989 3.833287 2.935593 8.527138 7.647425 1.460970 3.234382 4.190483 3.481750 5.271767 5.121164 4.568383 0.000000 2.636039 6.814312 7.397931 6.510390 2.940644 3.834040 8.549847 8.291117 1.460693 3.246659 3.437227 4.251665 5.291073 4.533688 5.186290 2.421896 0.000000 8.744008 3.419015 2.637959 3.259545 9.258690 9.549544 1.433695 3.840749 9.019286 7.040691 6.275204 6.709154 4.448904 4.938142 5.482984 8.919551 8.632600 0.000000 8.611488 3.501218 2.627649 3.850004 9.594973 8.735087 3.161332 1.435179 9.097578 6.998581 7.062519 5.898342 4.702547 6.029243 4.612688 8.543321 9.406909 4.464893 0.000000 2.893602 6.113634 5.856004 4.478553 2.638524 4.212129 6.707873 6.707803 3.561869 2.160728 1.081316 3.403155 3.370538 2.130817 3.869521 4.539082 3.202756 6.859770 8.067567 0.000000 2.890070 5.255370 5.231106 4.535355 4.185754 2.597486 6.717944 5.220497 3.629468 2.158332 3.402365 1.080988 3.367116 3.863106 2.129179 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7.057606 4.835086 5.107016 5.924582 9.006433 8.528741 1.090635 4.786823 6.878214 7.952758 4.570540 6.072933 8.015353 9.636278 9.549566 8.844975 7.456411 9.119665 0.000000 8.040732 3.760525 2.920808 2.912882 8.321948 8.978518 2.098050 4.274227 8.513115 6.355650 5.366032 6.311579 3.937205 4.022472 5.217155 8.666512 8.030192 1.091083 5.235771 5.803463 7.294978 3.328144 5.530883 7.772712 9.245438 9.351038 8.184105 7.033952 8.784867 1.794401 0.000000 9.654247 4.517739 3.533227 4.046923 10.026756 10.489677 2.037836 4.494099 10.113026 7.918763 7.044254 7.673909 5.313591 5.669679 6.435246 10.122574 9.681185 1.087446 5.069396 7.555294 8.572547 5.073587 6.493477 9.161636 10.649083 10.789278 9.904928 8.657410 10.393722 1.787494 1.787421 0.000000 8.452688 3.169782 2.948982 4.284399 9.562214 8.704164 3.776188 2.098084 8.554875 6.942115 7.054746 5.911154 4.928748 6.133201 4.780289 7.765544 8.708904 5.008815 1.090688 8.025066 6.182246 6.519776 4.075847 6.712307 7.938338 8.316379 9.465815 7.820206 9.198295 4.986231 5.642312 5.611051 0.000000 9.450637 3.841833 2.937249 4.299106 10.407283 9.777994 2.942273 2.099076 9.749555 7.786422 7.668825 6.839270 5.352648 6.524405 5.529803 9.144044 9.815503 4.207633 1.090770 8.600199 7.260674 6.689000 4.873123 8.092073 9.350287 9.774542 10.446384 8.871236 10.404356 4.374335 5.019223 4.499824 1.794747 0.000000 8.927438 4.522154 3.533122 4.494716 10.015442 8.993700 4.072206 2.037822 9.322642 7.371337 7.556702 6.206626 5.257768 6.598191 5.000193 8.605132 9.655903 5.496466 1.087484 8.586188 6.395090 7.020116 4.091367 7.625207 8.609171 9.297225 10.341617 8.835134 10.269390 5.793171 6.094388 5.891406 1.786620 1.787533 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8061,-.044,-.5065;-2.5886,.2732,1.8634;-3.1582,.0541,.0183;-2.0706,-.6378,-.9773;4.4313,-1.3525,-.7506;4.2407,1.109,-1.3093;-4.4396,-.8619,-.2626;-3.5185,1.3731,-.8109;4.1094,.3459,1.1062;2.0344,-.2243,-.7008;1.448,-1.4648,-.4467;1.2711,.8964,-1.0307;-.6903,-.4671,-.8602;.0654,-1.5844,-.5261;-.1109,.7716,-1.1159;3.5549,1.6524,1.5202;3.7627,-.7287,2.0606;-4.5693,-2.1869,.3293;-4.4568,2.3623,-.2947;2.0545,-2.3241,-.1931;1.7438,1.8493,-1.2284;-.4287,-2.5283,-.3354;-.7307,1.619,-1.3794;2.4628,1.6241,1.6067;3.8522,2.4296,.8199;3.9787,1.885,2.4971;4.1989,-1.6729,1.7431;2.6787,-.8378,2.1783;4.1941,-.4537,3.023;-4.6294,-2.1053,1.4152;-3.7239,-2.8113,.0363;-5.4949,-2.5946,-.0703;-4.0759,2.7882,.6343;-5.4342,1.9044,-.1371;-4.5195,3.1302,-1.0622; 0.6500080 0.1295875 0.1278073 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= 551 551 551 551 551 MxSgAt= 35 MxSgA2= 35. 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 537 1.00D-06 EigRej= 9.94D-07 NBFU= 537 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= 551 551 551 551 551 MxSgAt= 35 MxSgA2= 35. 1 -3.26441152e+00 -9.17559662e-01 1.81361281e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.008822150 0.000950165 0.001981052 -0.003665620 -0.002917122 0.014876194 -0.000267433 0.001358268 -0.006231230 0.009511592 0.004158618 -0.003453037 -0.008000864 0.013469954 -0.006033157 -0.004668924 -0.015081838 -0.005004873 0.004077303 -0.003078142 -0.004693294 -0.004436004 0.000475962 -0.005195798 -0.007821104 -0.000849512 0.004094194 0.003183717 0.000160205 -0.003675572 -0.002240381 0.005735065 0.000859201 -0.000971182 -0.005938002 0.001094145 -0.009932055 -0.000570743 0.000293064 0.001609403 0.004341948 -0.000663452 0.001974800 -0.004649795 -0.001373719 0.002241999 -0.008560915 0.005853766 0.000025687 0.009266628 0.005050639 0.003368782 0.011454643 0.005691425 0.008611350 -0.009389283 0.001601917 -0.001563894 -0.000404469 0.000117014 -0.001740765 -0.000115639 -0.000012153 0.001543082 -0.000070587 -0.000023247 0.001900673 0.000605501 0.000197374 0.001696992 0.001226826 -0.000789257 -0.000558375 -0.000565491 -0.001973558 -0.000986832 0.000870099 0.001338671 -0.000624808 0.000270144 -0.002108429 0.001994353 -0.000896356 -0.000804021 -0.000812714 -0.000827803 0.001298045 0.000204815 -0.001539436 0.000942564 -0.002120668 -0.000109548 -0.001250146 0.001393063 -0.000424161 -0.001324931 -0.001534037 -0.000029917 0.001218158 0.000825411 0.002102238 -0.000402542 -0.001039512 -0.000427507 -0.001495006 0.015081838 0.004464020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1959.66644160780 -1959.66645488531 -0.000013277507 -1959.66645428783 0.000000597483 -1959.66645524805 -0.000000960219 -1959.66645525165 -0.000000003603 -1959.66645525402 -0.000000002373 -1959.66645525407 -0.000000000048 -1959.66645525413 -0.000000000057 -1959.66645525406 0.000000000068 -1959.66645525412 -0.000000000060 -1959.66645525414 -0.000000000014 -1959.66645525 11 1.954746077053e+03 -8.633074864388e+03 2.715235890777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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) PT66145.200S 2024-09-19T11:35:25.000 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 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 0.732899 -0.193945 0.144855 -0.111431 -0.340344 -0.348807 -0.174926 -0.204349 -0.099636 -0.186421 -0.110122 -0.182896 -0.176571 -0.215861 -0.022469 -0.441507 -0.438012 -0.363642 -0.337713 0.191833 0.188318 0.180673 0.205262 0.190144 0.192011 0.181948 0.190844 0.191044 0.180533 0.200828 0.196121 0.190515 0.201081 0.197393 0.192350 -0.00000 -89.07958 -88.81995 -77.21751 -19.18451 -19.17153 -19.17131 -19.13650 -19.13647 -14.36156 -10.26508 -10.22737 -10.22693 -10.22436 -10.20588 -10.20584 -10.19928 -10.19925 -10.19676 -10.19595 -8.14159 -7.90796 -6.69769 -6.10449 -6.10378 -6.10257 -5.87241 -5.86457 -5.86448 -4.86020 -4.85954 -4.85793 -1.13761 -1.11845 -1.06834 -1.05208 -1.02781 -0.94727 -0.88946 -0.79814 -0.77944 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1.07696 1.08947 1.10364 1.11777 1.12357 1.13284 1.14863 1.16478 1.17525 1.18160 1.18998 1.19534 1.20235 1.20587 1.21305 1.23367 1.24817 1.25960 1.26408 1.26641 1.28122 1.29878 1.31524 1.33500 1.34939 1.36521 1.37536 1.40191 1.42411 1.44109 1.44547 1.45048 1.45574 1.47775 1.49423 1.49800 1.51852 1.51919 1.53744 1.54592 1.55301 1.55542 1.55725 1.56073 1.57176 1.57464 1.58998 1.59311 1.60252 1.60592 1.62199 1.62525 1.63108 1.64475 1.65509 1.66267 1.66563 1.68314 1.68931 1.69824 1.70076 1.70729 1.71297 1.72107 1.73068 1.75760 1.76430 1.77903 1.78328 1.79195 1.80056 1.81998 1.83006 1.83851 1.84670 1.85745 1.88299 1.89215 1.90562 1.91354 1.92411 1.93454 1.94954 1.95447 1.95877 1.97184 1.97803 2.00474 2.01071 2.03816 2.05481 2.06601 2.07209 2.07689 2.08061 2.09360 2.10853 2.11605 2.12773 2.14764 2.17215 2.17817 2.17990 2.19660 2.22527 2.26138 2.31347 2.33437 2.34632 2.39777 2.40834 2.42552 2.43489 2.44735 2.45302 2.45429 2.48255 2.49553 2.50109 2.51311 2.52702 2.54069 2.54942 2.55413 2.57151 2.59851 2.60286 2.61879 2.62148 2.62727 2.63655 2.64137 2.65786 2.66089 2.68611 2.69259 2.70715 2.73087 2.73389 2.73757 2.74845 2.76656 2.76799 2.77520 2.78461 2.79074 2.80087 2.81873 2.82287 2.83631 2.86452 2.87513 2.88095 2.88426 2.90304 2.90659 2.91054 2.93262 2.95103 2.97194 2.98490 2.99379 3.00549 3.01877 3.02550 3.03428 3.04206 3.06267 3.07895 3.09198 3.10300 3.11387 3.11785 3.19428 3.22058 3.24929 3.29296 3.35094 3.40439 3.42009 3.44243 3.46056 3.47892 3.49680 3.59843 3.60194 3.62491 3.63637 3.77535 3.78212 3.78378 3.78662 3.79497 3.80458 3.80873 3.81121 3.82257 3.98252 3.99067 4.01137 4.05083 4.12931 4.14541 4.17272 4.41971 4.77614 4.82846 5.00705 5.01957 5.03741 5.05483 5.06122 5.07002 5.08574 5.09199 5.10635 5.14172 5.16862 5.30877 5.42988 5.47823 5.63843 7.23464 7.97382 8.18066 13.95294 13.96233 14.00913 17.36765 17.37909 17.38917 17.41355 17.48481 17.57633 23.57497 23.90579 23.90881 23.91785 23.93984 23.95031 23.96048 24.03710 24.08908 24.17366 35.44889 49.87437 49.88087 49.89025 49.91252 49.91599 163.34875 189.17175 189.29275 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 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 0.637196 -0.164683 0.102933 -0.101556 -0.353057 -0.354489 -0.182189 -0.200758 -0.093791 -0.143295 -0.068581 -0.050808 -0.817178 -0.068202 0.331121 -0.429325 -0.429558 -0.346332 -0.367460 0.195264 0.192519 0.186671 0.198741 0.191351 0.190684 0.184235 0.190386 0.191603 0.183457 0.200687 0.200959 0.193143 0.203379 0.201756 0.195177 -0.00000 -3.37174701e+00 8.50586551e-02 1.78658900e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5701 0.2162 4.5411 9.7013 -155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856 -17.5719 21.2599 -3.6881 4.1025 25.6215 -2.8856 -353.6434 1.4554 13.1261 -74.6351 17.3675 106.0903 25.4278 3.0196 5.3497 15.5125 -9355.4747 -1120.9650 -1090.5393 66.8708 420.0271 19.5968 -24.9978 145.9125 -1.5307 -1446.5086 -1711.0320 -394.7994 -30.5962 68.2706 0.5507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1959.6664553 2.359E-9 1.508E-5 -13.2493601,15.9882367,-2.7388766,1.7305037,-19.1845901,0.6360443 C01 [X(C10H16N1O5P1S2)] 3.3843252 0.0244256 1.7645282 -0.000010979 0.000026971 -0.000077828 -0.000007107 -0.000001808 0.000019041 0.000038731 0.000006813 -0.000023949 0.000003181 -0.000012896 -0.000019151 0.000014802 -0.000028923 0.000008558 0.000012502 0.000009925 0.000017684 -0.000010879 -0.000017512 0.000017004 -0.000024152 0.000027084 0.000007502 -0.000022554 -0.000012388 0.000065879 -0.000016339 -0.000015948 0.000009298 -0.000005372 0.000004784 0.000003220 -0.000004638 0.000001312 -0.000003973 0.000000079 0.000012957 0.000005345 -0.000000713 0.000005647 0.000001325 0.000009419 0.000001236 -0.000010990 0.000015665 -0.000001625 -0.000006833 -0.000002343 -0.000013232 -0.000010505 -0.000000149 0.000029123 0.000014570 0.000023107 -0.000004125 -0.000005825 -0.000002868 -0.000000962 0.000003196 0.000005929 -0.000001300 -0.000002705 -0.000006432 0.000003073 0.000008218 -0.000000311 0.000001361 0.000000867 0.000001004 -0.000008133 -0.000004019 0.000004518 -0.000013230 -0.000017028 -0.000004471 -0.000016284 -0.000004603 -0.000000976 -0.000005910 -0.000004669 -0.000002161 -0.000003414 -0.000002120 -0.000002891 -0.000010347 0.000001688 -0.000002919 0.000001811 0.000005668 -0.000006196 0.000005411 0.000005560 -0.000002955 0.000007712 0.000004730 0.000002732 0.000005964 -0.000001543 0.000002692 0.000009533 0.000000159 0.000003042 0.000007322 -0.000003769 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8294,.1622,-.4514;2.5773,-.0492,1.8977;3.1356,-.0293,.0363;2.0539,.5816,-1.0172;-4.43,1.4524,-.8223;-4.2942,-1.0564,-1.1309;4.4329,.8266,-.3438;3.462,-1.4324,-.6578;-4.1269,-.0567,1.1944;-2.0562,.2846,-.6742;-1.4425,1.5318,-.5503;-1.3187,-.8795,-.8941;.6715,.4527,-.8746;-.0585,1.6136,-.6502;.0648,-.793,-1.0002;-3.5957,-1.3262,1.7346;-3.7504,1.1011,2.0331;4.5946,2.2015,.1104;4.3843,-2.3841,-.0504;-2.0293,2.4249,-.3809;-1.8123,-1.8373,-.9916;.4562,2.5613,-.5589;.6651,-1.6755,-1.1809;-2.5025,-1.3124,1.8109;-3.9146,-2.1635,1.1183;-4.0158,-1.4502,2.7327;-4.17,2.0175,1.6248;-2.6635,1.1986,2.1323;-4.1792,.9337,3.0211;4.6622,2.2285,1.1986;3.7595,2.8108,-.2387;5.5248,2.5472,-.3342;4.0027,-2.706,.9193;5.3721,-1.9333,.054;4.4249,-3.2266,-.7368; Gaussian 16 GINC-CIBELES03 ALCAMI Optimization Famphur CONF1 water EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8294,.1622,-.4514;2.5773,-.0492,1.8977;3.1356,-.0293,.0363;2.0539,.5816,-1.0172;-4.43,1.4524,-.8223;-4.2942,-1.0564,-1.1309;4.4329,.8266,-.3438;3.462,-1.4324,-.6578;-4.1269,-.0567,1.1944;-2.0562,.2846,-.6742;-1.4425,1.5318,-.5503;-1.3187,-.8795,-.8941;.6715,.4527,-.8746;-.0585,1.6136,-.6502;.0648,-.793,-1.0002;-3.5957,-1.3262,1.7346;-3.7504,1.1011,2.0331;4.5946,2.2015,.1104;4.3843,-2.3841,-.0504;-2.0293,2.4249,-.3809;-1.8123,-1.8373,-.9916;.4562,2.5613,-.5589;.6651,-1.6755,-1.1809;-2.5025,-1.3124,1.8109;-3.9146,-2.1635,1.1183;-4.0158,-1.4502,2.7327;-4.17,2.0175,1.6248;-2.6635,1.1986,2.1324;-4.1792,.9337,3.0211;4.6622,2.2285,1.1986;3.7595,2.8108,-.2387;5.5248,2.5472,-.3342;4.0027,-2.706,.9193;5.3721,-1.9333,.054;4.4249,-3.2266,-.7368; Optimization Famphur CONF1 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 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 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 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 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 (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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 3 4 7 8 13 18 19 16 17 11 12 14 20 15 21 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4707 1.4706 1.6867 1.7914 1.9434 1.6288 1.6 1.5991 1.3957 1.457 1.4579 1.4785 1.4784 1.3956 1.3955 1.39 1.0819 1.3902 1.0819 1.3896 1.3912 1.0824 1.0825 1.0959 1.0875 1.09 1.0875 1.0958 1.09 1.0906 1.0911 1.0874 1.0907 1.0908 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 9 9 9 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 9 10 9 10 10 4 7 8 7 8 8 13 18 19 16 17 17 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.7757 106.7314 108.2359 106.713 108.1785 107.7455 115.6288 117.7713 117.7363 100.6172 100.5937 101.5799 123.8546 121.3762 121.4032 113.8632 114.0192 111.9395 119.0339 119.0627 121.8094 118.9501 120.8694 120.1804 119.0856 120.7677 120.1438 117.3637 120.3568 122.2458 119.0447 121.265 119.6901 118.8629 120.9232 120.2135 111.9012 110.4076 107.0805 109.981 108.7962 108.5636 110.4028 111.9463 107.0876 109.9792 108.54 108.7721 109.9564 110.0198 105.5097 110.6659 110.3046 110.264 109.9822 110.0571 105.4463 110.7176 110.2171 110.295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 4 4 15 15 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 19 19 19 14 15 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 179.4364 -50.4416 51.4776 -178.4004 -64.5052 65.6168 27.8881 -155.5719 157.8033 -25.6568 -87.1796 89.3604 -33.5136 -161.5177 94.4286 -48.5932 77.9962 -178.7454 -51.8641 -178.413 78.31 114.1442 -67.9217 64.0476 -58.0873 -177.0122 62.0101 -60.2311 -179.1759 72.1161 -50.7394 -168.7522 -59.0336 178.1109 60.0981 50.0635 -72.8179 168.0495 -178.8661 58.2524 -60.8801 176.4876 -3.6157 0.0467 179.9433 -176.8088 3.8146 -0.3688 -179.7454 0.2105 -179.9321 -179.6869 0.1705 0.423 -179.3658 179.8037 0.0148 177.7421 -2.1176 -0.1501 179.9902 -178.0026 1.7877 -0.1721 179.6183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00119 0.00141 0.00208 0.00287 0.00333 0.00441 0.00449 0.00578 0.00958 0.01184 0.01696 0.01752 0.01811 0.01976 0.02193 0.02457 0.02642 0.02860 0.03005 0.05996 0.06028 0.06096 0.06145 0.08262 0.08266 0.08278 0.08281 0.10628 0.10858 0.10901 0.11297 0.11329 0.11609 0.11808 0.11956 0.12424 0.12512 0.12593 0.12661 0.12808 0.13428 0.13542 0.15213 0.15569 0.15792 0.16660 0.17234 0.17448 0.17740 0.17818 0.17959 0.18593 0.18699 0.18718 0.18751 0.19178 0.19305 0.19445 0.19504 0.20822 0.22271 0.22740 0.23327 0.26985 0.27354 0.29755 0.29935 0.30193 0.30806 0.32474 0.32516 0.32559 0.33896 0.33913 0.33944 0.34125 0.34410 0.34457 0.34939 0.35099 0.35349 0.35370 0.35503 0.35557 0.36191 0.36263 0.36406 0.36475 0.36766 0.38470 0.39771 0.41713 0.44545 0.46766 0.47169 0.51479 0.53274 0.55223 Angle between quadratic step and forces= 80.46 degrees. 1 2 3 0.03505711 0.00038646 0.00000002 0.00016803 0.00000003 0.00000002 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 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 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 2.77913 2.77901 3.18742 3.38522 3.67245 3.07803 3.02357 3.02182 2.63752 2.75335 2.75509 2.79391 2.79374 2.63721 2.63702 2.62672 2.04456 2.62717 2.04452 2.62600 2.62905 2.04536 2.04555 2.07093 2.05509 2.05980 2.05500 2.07076 2.05973 2.06100 2.06185 2.05498 2.06110 2.06126 2.05505 2.07303 1.86281 1.88907 1.86249 1.88807 1.88051 2.01810 2.05550 2.05489 1.75610 1.75569 1.77290 2.16167 2.11841 2.11889 1.98729 1.99001 1.95371 2.07753 2.07804 2.12598 2.07607 2.10957 2.09754 2.07844 2.10779 2.09691 2.04838 2.10062 2.13359 2.07772 2.11647 2.08899 2.07455 2.11051 2.09812 1.95305 1.92698 1.86891 1.91953 1.89885 1.89479 1.92689 1.95383 1.86903 1.91950 1.89438 1.89843 1.91910 1.92021 1.84149 1.93149 1.92518 1.92447 1.91955 1.92086 1.84038 1.93239 1.92365 1.92501 3.13176 -0.88037 0.89845 -3.11367 -1.12583 1.14523 0.48674 -2.71524 2.75419 -0.44780 -1.52157 1.55963 -0.58492 -2.81902 1.64809 -0.84811 1.36129 -3.11970 -0.90520 -3.11389 1.36677 1.99219 -1.18546 1.11784 -1.01381 -3.08945 1.08228 -1.05123 -3.12721 1.25866 -0.88557 -2.94528 -1.03033 3.10862 1.04891 0.87377 -1.27091 2.93302 -3.12180 1.01670 -1.06256 3.08029 -0.06311 0.00081 3.14060 -3.08589 0.06658 -0.00644 -3.13715 0.00367 -3.14041 -3.13613 0.00298 0.00738 -3.13052 3.13817 0.00026 3.10219 -0.03696 -0.00262 3.14142 -3.10673 0.03120 -0.00300 3.13493 -0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00029 -0.00020 0.00009 0.00003 0.00012 -0.00013 -0.00049 0.00009 0.00006 0.00008 0.00001 0.00004 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00005 0.00002 0.00002 0.00006 0.00002 0.00006 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00010 0.00001 0.00009 -0.00005 -0.00002 -0.00010 0.00010 0.00016 -0.00009 0.00005 -0.00014 0.00019 -0.00034 0.00040 0.00046 -0.00048 -0.00027 0.00238 -0.00063 -0.00024 -0.00063 -0.00001 0.00016 -0.00027 0.00032 -0.00006 -0.00001 0.00011 -0.00011 0.00005 -0.00000 -0.00005 -0.00089 0.00100 -0.00010 0.00009 0.00001 -0.00010 0.00002 -0.00039 0.00038 -0.00009 -0.00003 0.00018 -0.00007 0.00010 -0.00010 -0.00018 0.00004 -0.00001 -0.00008 0.00020 0.00005 -0.00008 -0.00004 0.00005 -0.00004 0.00015 -0.00004 -0.00001 -0.00008 0.00006 -0.00002 -0.00007 0.00013 0.00203 0.00165 0.00214 0.00176 0.00220 0.00182 0.00393 0.00373 0.00395 0.00376 0.00380 0.00361 0.02124 0.02122 0.02150 -0.00711 -0.00671 -0.00717 -0.00641 -0.00652 -0.00682 0.01443 0.01460 0.00672 0.00684 0.00688 -0.00346 -0.00338 -0.00352 0.00177 0.00195 0.00197 0.00222 0.00239 0.00241 0.00021 0.00042 0.00034 -0.00055 -0.00034 -0.00042 -0.00014 -0.00008 0.00005 0.00010 0.00002 -0.00027 -0.00019 -0.00048 0.00010 0.00021 0.00005 0.00016 0.00018 0.00018 0.00046 0.00046 0.00009 -0.00001 -0.00011 -0.00022 -0.00020 -0.00021 -0.00003 -0.00004 -0.00002 -0.00007 0.00029 -0.00020 0.00009 0.00003 0.00012 -0.00013 -0.00049 0.00009 0.00006 0.00008 0.00001 0.00004 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00005 0.00002 0.00002 0.00006 0.00002 0.00006 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00010 0.00001 0.00009 -0.00005 -0.00002 -0.00010 0.00010 0.00016 -0.00009 0.00005 -0.00014 0.00019 -0.00034 0.00040 0.00046 -0.00048 -0.00027 0.00238 -0.00063 -0.00024 -0.00063 -0.00001 0.00016 -0.00027 0.00032 -0.00006 -0.00001 0.00011 -0.00011 0.00005 -0.00000 -0.00005 -0.00089 0.00100 -0.00010 0.00009 0.00001 -0.00010 0.00002 -0.00039 0.00038 -0.00009 -0.00003 0.00018 -0.00007 0.00010 -0.00010 -0.00018 0.00004 -0.00001 -0.00008 0.00020 0.00005 -0.00008 -0.00004 0.00005 -0.00004 0.00015 -0.00004 -0.00001 -0.00008 0.00006 -0.00002 -0.00007 0.00013 0.00203 0.00165 0.00214 0.00176 0.00220 0.00182 0.00393 0.00373 0.00395 0.00376 0.00380 0.00361 0.02124 0.02122 0.02150 -0.00711 -0.00671 -0.00717 -0.00641 -0.00652 -0.00682 0.01443 0.01460 0.00672 0.00684 0.00688 -0.00346 -0.00338 -0.00352 0.00177 0.00195 0.00197 0.00222 0.00239 0.00241 0.00021 0.00042 0.00034 -0.00055 -0.00034 -0.00042 -0.00014 -0.00008 0.00005 0.00010 0.00002 -0.00027 -0.00019 -0.00048 0.00010 0.00021 0.00005 0.00016 0.00018 0.00018 0.00046 0.00046 0.00009 -0.00001 -0.00011 -0.00022 -0.00020 -0.00021 -0.00003 -0.00003 2.77911 2.77894 3.18772 3.38502 3.67255 3.07806 3.02370 3.02169 2.63703 2.75344 2.75514 2.79399 2.79376 2.63725 2.63701 2.62667 2.04457 2.62719 2.04452 2.62606 2.62907 2.04538 2.04561 2.07095 2.05514 2.05979 2.05501 2.07074 2.05976 2.06100 2.06195 2.05499 2.06119 2.06120 2.05502 2.07293 1.86291 1.88924 1.86240 1.88812 1.88037 2.01829 2.05515 2.05529 1.75656 1.75521 1.77263 2.16405 2.11778 2.11864 1.98666 1.99000 1.95387 2.07726 2.07835 2.12592 2.07606 2.10968 2.09744 2.07849 2.10779 2.09686 2.04750 2.10162 2.13349 2.07782 2.11648 2.08888 2.07457 2.11011 2.09850 1.95296 1.92695 1.86909 1.91946 1.89896 1.89470 1.92671 1.95387 1.86902 1.91942 1.89458 1.89848 1.91902 1.92017 1.84154 1.93145 1.92533 1.92443 1.91954 1.92078 1.84044 1.93236 1.92358 1.92514 3.13378 -0.87872 0.90060 -3.11191 -1.12363 1.14705 0.49066 -2.71151 2.75814 -0.44404 -1.51777 1.56324 -0.56368 -2.79780 1.66959 -0.85522 1.35458 -3.12686 -0.91161 -3.12042 1.35995 2.00662 -1.17085 1.12456 -1.00697 -3.08257 1.07882 -1.05461 -3.13073 1.26044 -0.88362 -2.94332 -1.02811 3.11101 1.05132 0.87398 -1.27049 2.93336 -3.12235 1.01636 -1.06298 3.08015 -0.06319 0.00086 3.14071 -3.08588 0.06631 -0.00663 -3.13762 0.00377 -3.14020 -3.13608 0.00313 0.00756 -3.13034 3.13863 0.00072 3.10228 -0.03697 -0.00273 3.14121 -3.10693 0.03100 -0.00303 3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.120229 0.035047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.001342e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 557 A 538 A 538 854 557 85 85 2003.4570971594 35 35 35 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 -0.0417037634 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.827101 0.000000 6.984728 1.943379 0.000000 5.925335 3.027891 1.628824 0.000000 1.470652 7.665211 7.756994 6.545011 0.000000 1.470588 7.576524 7.590704 6.556957 2.531331 0.000000 8.289760 3.038810 1.600006 2.484638 8.897899 8.962568 0.000000 7.466594 3.037495 1.599080 2.483507 8.404294 7.779639 2.478759 0.000000 1.686711 6.741052 7.354356 6.595535 2.536937 2.536587 8.741730 7.931899 0.000000 1.791380 5.309892 5.249568 4.135045 2.649657 2.648662 6.520106 5.779129 2.809966 0.000000 2.753761 4.965001 4.872399 3.653180 3.000909 3.894612 5.921236 5.731668 3.574011 1.395550 0.000000 2.754078 4.864342 4.629148 3.677488 3.888822 2.990139 6.024491 4.818311 3.595140 1.395452 2.438812 0.000000 4.530091 3.401424 2.670959 1.395716 5.198770 5.196198 3.817111 3.374504 5.250239 2.740174 2.395553 2.394906 0.000000 4.045504 4.025459 3.656887 2.379499 4.377848 5.029988 4.570188 4.655317 4.769130 2.399497 1.390000 2.804078 1.389621 0.000000 4.047077 3.906872 3.329786 2.417895 5.027603 4.368878 4.704744 3.473720 4.788456 2.401288 2.807016 1.390238 1.391232 2.435075 0.000000 2.654920 6.305799 7.062316 6.567301 3.867101 2.961693 8.568128 7.452872 1.478474 3.281278 4.245644 3.506311 5.308573 5.180885 4.600284 0.000000 2.657183 6.432843 7.258242 6.577543 2.956144 3.867984 8.525977 8.104197 1.478384 3.296417 3.490874 4.290022 5.331833 4.592735 5.229207 2.450473 0.000000 8.685537 3.511285 2.666538 3.217264 9.103531 9.548011 1.457011 3.883053 9.074093 6.965828 6.109942 6.742983 4.406762 4.751365 5.542515 9.064369 8.634022 0.000000 8.608758 3.537242 2.666861 3.893709 9.644023 8.845715 3.224424 1.457930 8.911144 6.999389 7.038233 5.958202 4.744689 6.006716 4.700224 8.245351 9.091841 4.593249 0.000000 2.892259 5.703836 5.733524 4.524960 2.627533 4.220350 6.657093 6.716352 3.611016 2.160452 1.081936 3.418621 3.380486 2.148202 3.888933 4.582504 3.246835 6.645844 8.023129 0.000000 2.891114 5.550971 5.367200 4.560547 4.207472 2.605554 6.820439 5.300282 3.647822 2.159277 3.417923 1.081913 3.380292 3.885963 2.148010 3.297517 4.641000 7.653344 6.291493 4.311127 0.000000 4.912709 4.165171 3.774188 2.584939 5.017442 5.998474 4.343943 4.999390 5.561815 3.392525 2.159917 3.886095 2.143012 1.082358 3.405829 6.065602 5.152394 4.207522 6.336087 2.495679 4.968001 0.000000 4.910176 3.972260 3.208605 2.655185 5.989315 4.997972 4.599785 2.855760 5.588004 3.391744 3.889272 2.156654 2.150094 3.409317 1.082459 5.174524 6.126615 5.669186 3.951342 4.971195 2.489818 4.287333 0.000000 3.008801 5.235250 6.048461 5.687330 4.276979 3.453892 7.570883 6.456326 2.143733 2.987440 3.845560 2.984233 4.516794 4.537794 3.842283 1.095891 2.726027 8.099842 7.214002 4.358268 2.933537 5.419952 4.372178 0.000000 2.807160 6.871872 7.445193 6.907853 4.135982 2.535447 8.986634 7.622514 2.118927 3.558056 4.748811 3.526637 5.643407 5.680126 4.711888 1.087504 3.394350 9.616396 8.383704 5.182198 2.996261 6.651448 5.147556 1.788331 0.000000 3.573921 6.791869 7.773828 7.418285 4.608076 3.893545 9.275234 8.210570 2.078616 4.296065 5.127630 4.555633 6.213234 6.040808 5.569385 1.089997 2.658701 9.713388 8.898343 5.353170 4.344604 6.850297 6.105519 1.777309 1.767910 0.000000 2.805106 7.061979 7.751389 6.912193 2.524929 4.130117 8.905276 8.680932 2.118755 3.571576 3.522233 4.781926 5.668809 4.716253 5.720401 3.394434 1.087461 8.896324 9.765070 2.961599 5.221403 5.144564 6.699806 3.728644 4.219321 3.643593 0.000000 3.018193 5.392408 6.287332 5.705603 3.451816 4.288709 7.525221 7.226933 2.144132 3.013430 2.966241 3.909760 4.551957 3.834173 4.606870 2.720681 1.095797 7.600869 8.201963 2.867417 4.438477 4.339672 5.506110 2.536599 3.727984 3.034047 1.788199 0.000000 3.574361 6.919446 7.958822 7.435276 3.886378 4.605755 9.246791 8.804583 2.078605 4.310876 4.539003 5.176777 6.239978 5.560689 6.096266 2.665148 1.089964 9.330512 9.683820 4.291746 5.420551 6.078936 6.923266 3.052999 3.644711 2.406830 1.767586 1.776937 0.000000 8.893840 3.165969 2.962960 3.798104 9.346383 9.820074 2.096922 4.276589 9.081365 7.240369 6.388402 7.057606 4.835086 5.107016 5.924582 9.006433 8.528741 1.090635 4.786823 6.878214 7.952758 4.570540 6.072933 8.015353 9.636278 9.549566 8.844975 7.456411 9.119665 0.000000 8.040732 3.760525 2.920808 2.912882 8.321948 8.978518 2.098050 4.274227 8.513115 6.355650 5.366032 6.311579 3.937205 4.022472 5.217155 8.666512 8.030192 1.091083 5.235771 5.803463 7.294978 3.328144 5.530883 7.772712 9.245438 9.351038 8.184105 7.033952 8.784867 1.794401 0.000000 9.654247 4.517739 3.533227 4.046923 10.026756 10.489677 2.037836 4.494099 10.113026 7.918763 7.044254 7.673909 5.313591 5.669679 6.435246 10.122574 9.681185 1.087446 5.069396 7.555294 8.572547 5.073587 6.493477 9.161636 10.649083 10.789278 9.904928 8.657410 10.393722 1.787494 1.787421 0.000000 8.452688 3.169782 2.948982 4.284399 9.562214 8.704164 3.776188 2.098084 8.554875 6.942115 7.054746 5.911154 4.928748 6.133201 4.780289 7.765544 8.708904 5.008815 1.090688 8.025066 6.182246 6.519776 4.075847 6.712307 7.938338 8.316379 9.465815 7.820206 9.198295 4.986231 5.642312 5.611051 0.000000 9.450637 3.841833 2.937249 4.299106 10.407283 9.777994 2.942273 2.099076 9.749555 7.786422 7.668825 6.839270 5.352648 6.524405 5.529803 9.144044 9.815503 4.207633 1.090770 8.600199 7.260674 6.689000 4.873123 8.092073 9.350287 9.774542 10.446384 8.871236 10.404356 4.374335 5.019223 4.499824 1.794747 0.000000 8.927438 4.522154 3.533122 4.494716 10.015442 8.993700 4.072206 2.037822 9.322642 7.371337 7.556702 6.206626 5.257768 6.598191 5.000193 8.605132 9.655903 5.496466 1.087484 8.586188 6.395090 7.020116 4.091367 7.625207 8.609171 9.297225 10.341617 8.835134 10.269390 5.793171 6.094388 5.891406 1.786620 1.787533 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8061,-.044,-.5065;-2.5886,.2732,1.8634;-3.1582,.0541,.0183;-2.0706,-.6378,-.9773;4.4313,-1.3525,-.7506;4.2407,1.109,-1.3093;-4.4396,-.8619,-.2626;-3.5185,1.3731,-.8109;4.1094,.3459,1.1062;2.0344,-.2243,-.7008;1.448,-1.4648,-.4467;1.2711,.8964,-1.0307;-.6903,-.4671,-.8602;.0654,-1.5844,-.5261;-.1109,.7716,-1.1159;3.5549,1.6524,1.5202;3.7627,-.7287,2.0606;-4.5693,-2.1869,.3293;-4.4568,2.3623,-.2947;2.0545,-2.3241,-.1931;1.7438,1.8493,-1.2284;-.4287,-2.5283,-.3354;-.7307,1.619,-1.3794;2.4628,1.6241,1.6067;3.8522,2.4296,.8199;3.9787,1.885,2.4971;4.1989,-1.6729,1.7431;2.6787,-.8378,2.1783;4.1941,-.4537,3.023;-4.6294,-2.1053,1.4152;-3.7239,-2.8113,.0363;-5.4949,-2.5946,-.0703;-4.0759,2.7882,.6343;-5.4342,1.9044,-.1371;-4.5195,3.1302,-1.0622; 0.6500080 0.1295875 0.1278073 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 537 1.00D-06 EigRej= 9.94D-07 NBFU= 537 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= 551 551 551 551 551 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.66645525399 -1959.66645525420 -0.000000000218 -1959.66645525 2 1.954746076974e+03 -8.633074863875e+03 2.715235890342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10816 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 780000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.84D-14 1.00D-09 XBig12= 2.18D+02 6.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.84D-14 1.00D-09 XBig12= 3.54D+01 1.09D+00. 105 vectors produced by pass 2 Test12= 3.84D-14 1.00D-09 XBig12= 2.95D-01 5.21D-02. 105 vectors produced by pass 3 Test12= 3.84D-14 1.00D-09 XBig12= 1.89D-03 4.82D-03. 105 vectors produced by pass 4 Test12= 3.84D-14 1.00D-09 XBig12= 1.40D-05 3.74D-04. 94 vectors produced by pass 5 Test12= 3.84D-14 1.00D-09 XBig12= 2.82D-08 1.22D-05. 37 vectors produced by pass 6 Test12= 3.84D-14 1.00D-09 XBig12= 4.17D-11 4.70D-07. 4 vectors produced by pass 7 Test12= 3.84D-14 1.00D-09 XBig12= 5.90D-14 2.69D-08. 1 vectors produced by pass 8 Test12= 3.84D-14 1.00D-09 XBig12= 9.09D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.809 2.540 288.489 11.480 -9.677 252.975 326.688 2.927 308.161 17.225 -11.783 275.619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29611.300S 2024-09-19T12:37:46.000 -89.07958 -88.81995 -77.21751 -19.18451 -19.17153 -19.17131 -19.13650 -19.13647 -14.36156 -10.26508 -10.22737 -10.22693 -10.22436 -10.20588 -10.20584 -10.19928 -10.19925 -10.19676 -10.19595 -8.14159 -7.90796 -6.69769 -6.10449 -6.10378 -6.10257 -5.87241 -5.86457 -5.86448 -4.86020 -4.85954 -4.85793 -1.13761 -1.11845 -1.06834 -1.05208 -1.02781 -0.94727 -0.88946 -0.79814 -0.77944 -0.76356 -0.72232 -0.71866 -0.71429 -0.70689 -0.66274 -0.64484 -0.60757 -0.58488 -0.55461 -0.54383 -0.53342 -0.52510 -0.50851 -0.49410 -0.48849 -0.47385 -0.47188 -0.46807 -0.46551 -0.46149 -0.45337 -0.45271 -0.44922 -0.42564 -0.41794 -0.41364 -0.40365 -0.39528 -0.38528 -0.38383 -0.36773 -0.36592 -0.35789 -0.35050 -0.34588 -0.33653 -0.33256 -0.32893 -0.32756 -0.28628 -0.28285 -0.26738 -0.26189 -0.25893 -0.05313 -0.03830 -0.00460 0.00706 0.01487 0.01769 0.01935 0.02471 0.02692 0.02793 0.03404 0.03668 0.04076 0.04619 0.04910 0.05420 0.05636 0.06009 0.06495 0.06723 0.06943 0.07251 0.07259 0.07701 0.07919 0.08091 0.08463 0.08709 0.09248 0.09564 0.10082 0.10325 0.10601 0.11041 0.11267 0.11463 0.11991 0.12106 0.12797 0.13149 0.13357 0.13662 0.13831 0.14021 0.14587 0.15041 0.15639 0.15763 0.16098 0.16500 0.17084 0.17377 0.17806 0.18278 0.18482 0.18949 0.19310 0.19571 0.19692 0.20119 0.20609 0.20769 0.21111 0.21495 0.21647 0.22247 0.22654 0.22794 0.22925 0.23369 0.23705 0.24145 0.24297 0.24719 0.25078 0.25120 0.25971 0.26230 0.26551 0.26799 0.27273 0.27548 0.28152 0.28759 0.28791 0.29529 0.29858 0.30143 0.30369 0.30714 0.31045 0.31425 0.31605 0.32132 0.32510 0.32989 0.33245 0.33614 0.34060 0.34448 0.35197 0.36164 0.36312 0.36588 0.36908 0.37885 0.38159 0.38418 0.38858 0.39091 0.39700 0.40820 0.41300 0.42339 0.42887 0.43293 0.43752 0.44200 0.45829 0.46782 0.46869 0.47338 0.48520 0.49161 0.49742 0.51364 0.52620 0.53958 0.54202 0.54827 0.55667 0.56242 0.57121 0.57726 0.57837 0.58648 0.58889 0.60005 0.60555 0.61060 0.61842 0.62324 0.63015 0.64185 0.64664 0.65331 0.65481 0.66090 0.67423 0.67816 0.68012 0.68228 0.68629 0.70059 0.70721 0.71050 0.72007 0.72634 0.72915 0.73664 0.73972 0.74823 0.75513 0.77259 0.77457 0.78795 0.81007 0.81357 0.82924 0.83526 0.83669 0.84668 0.85234 0.85986 0.86621 0.87630 0.87836 0.89405 0.90157 0.91420 0.92559 0.92751 0.93120 0.94250 0.95301 0.95479 0.96850 0.98041 0.99950 1.00913 1.01710 1.02221 1.02713 1.03725 1.04277 1.04885 1.05439 1.06137 1.06884 1.07696 1.08947 1.10364 1.11777 1.12357 1.13284 1.14863 1.16478 1.17525 1.18160 1.18998 1.19534 1.20235 1.20587 1.21305 1.23367 1.24817 1.25960 1.26408 1.26641 1.28122 1.29878 1.31524 1.33500 1.34939 1.36521 1.37536 1.40191 1.42411 1.44109 1.44547 1.45048 1.45574 1.47775 1.49423 1.49800 1.51852 1.51919 1.53744 1.54592 1.55301 1.55542 1.55725 1.56073 1.57176 1.57464 1.58998 1.59311 1.60252 1.60592 1.62199 1.62525 1.63108 1.64475 1.65509 1.66267 1.66563 1.68314 1.68931 1.69824 1.70076 1.70729 1.71297 1.72107 1.73068 1.75760 1.76430 1.77903 1.78328 1.79195 1.80056 1.81998 1.83006 1.83851 1.84670 1.85745 1.88299 1.89215 1.90562 1.91354 1.92411 1.93454 1.94954 1.95447 1.95877 1.97184 1.97803 2.00474 2.01071 2.03816 2.05481 2.06601 2.07209 2.07689 2.08061 2.09360 2.10853 2.11605 2.12773 2.14764 2.17215 2.17817 2.17990 2.19660 2.22527 2.26138 2.31347 2.33437 2.34632 2.39777 2.40834 2.42552 2.43489 2.44735 2.45302 2.45429 2.48255 2.49553 2.50109 2.51311 2.52702 2.54069 2.54942 2.55413 2.57151 2.59851 2.60286 2.61879 2.62148 2.62727 2.63655 2.64137 2.65786 2.66089 2.68611 2.69259 2.70715 2.73087 2.73389 2.73757 2.74845 2.76656 2.76799 2.77520 2.78461 2.79074 2.80087 2.81873 2.82287 2.83631 2.86452 2.87513 2.88095 2.88426 2.90304 2.90659 2.91054 2.93262 2.95103 2.97194 2.98490 2.99379 3.00549 3.01877 3.02550 3.03428 3.04206 3.06267 3.07895 3.09198 3.10300 3.11387 3.11785 3.19428 3.22058 3.24929 3.29296 3.35094 3.40439 3.42009 3.44243 3.46056 3.47892 3.49680 3.59843 3.60194 3.62491 3.63637 3.77535 3.78212 3.78378 3.78662 3.79497 3.80458 3.80873 3.81121 3.82257 3.98252 3.99067 4.01137 4.05083 4.12931 4.14541 4.17272 4.41971 4.77614 4.82846 5.00705 5.01957 5.03741 5.05483 5.06122 5.07002 5.08574 5.09199 5.10635 5.14172 5.16862 5.30877 5.42988 5.47823 5.63843 7.23464 7.97382 8.18066 13.95294 13.96233 14.00913 17.36765 17.37909 17.38917 17.41355 17.48481 17.57633 23.57497 23.90579 23.90881 23.91785 23.93984 23.95031 23.96048 24.03710 24.08908 24.17366 35.44889 49.87437 49.88087 49.89025 49.91252 49.91599 163.34875 189.17175 189.29275 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 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 0.637196 -0.164683 0.102933 -0.101556 -0.353057 -0.354489 -0.182189 -0.200758 -0.093791 -0.143295 -0.068581 -0.050808 -0.817178 -0.068202 0.331121 -0.429325 -0.429558 -0.346332 -0.367460 0.195264 0.192519 0.186671 0.198741 0.191351 0.190684 0.184235 0.190386 0.191603 0.183457 0.200687 0.200959 0.193143 0.203379 0.201756 0.195177 -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 0.637196 -0.164683 0.102933 -0.101556 -0.353057 -0.354489 -0.182189 -0.200758 -0.093791 -0.143295 0.126683 0.141711 -0.817178 0.118470 0.529862 0.136944 0.135888 0.248457 0.232852 -0.00000 -3.37174704e+00 8.50586476e-02 1.78658897e+00 3.27808947e+02 2.54013818e+00 2.88488672e+02 1.14799655e+01 -9.67718552e+00 2.52974615e+02 -12.5018 -5.0194 -0.0019 -0.0008 0.0014 7.6206 19.5423 20.7334 32.9372 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3458 19.4406 32.9155 50.9292 54.1871 70.2014 79.8432 82.9557 97.0143 119.3593 147.5152 157.5707 168.7288 193.2857 223.3584 229.8028 242.6616 275.4455 277.7058 297.5580 313.4658 342.2281 366.8202 375.1146 381.2622 412.2113 423.3944 430.5769 458.8458 485.1111 501.6144 521.9991 560.8442 573.8956 633.2973 642.6271 673.3296 731.7397 778.3462 788.2955 790.5214 837.1245 859.4351 909.6137 918.1816 977.7416 994.5704 1000.9991 1027.4448 1035.8626 1050.5922 1059.1959 1108.3834 1125.5926 1137.0317 1167.6008 1168.1760 1177.3074 1189.3507 1189.8445 1189.9353 1195.9905 1223.0400 1248.1260 1261.6350 1327.7416 1334.9781 1431.4654 1448.1725 1467.7239 1468.4007 1469.4879 1474.4271 1474.6407 1475.9913 1476.7244 1476.9521 1488.5268 1490.9019 1501.3160 1517.8007 1620.7789 1624.8531 3021.5518 3023.5903 3050.6508 3052.3055 3114.4050 3114.6610 3135.2106 3137.1888 3160.8876 3161.3637 3164.0177 3165.0964 3204.3928 3205.6489 3216.3295 3217.3778 5.0364 5.9332 4.7374 2.2305 3.4867 2.0009 3.3936 2.5079 1.2981 1.8726 4.1633 5.4068 4.6414 5.4671 1.2160 4.8032 1.1499 5.4578 4.1295 4.8119 8.9334 6.6735 4.9525 5.4482 4.3123 5.4388 2.9526 6.9535 6.2530 5.5611 6.2714 5.5869 4.4591 9.6183 8.0405 7.1622 6.8690 4.0009 8.4070 9.6259 8.3688 1.2421 1.6908 8.3679 3.5007 1.3412 1.3630 11.5346 4.8713 7.2109 1.8375 4.5919 5.0763 1.2299 1.3191 1.2546 1.2543 1.3947 1.3235 2.7999 1.3229 1.1865 14.7353 4.0440 1.7831 1.2886 9.7503 2.9994 1.1327 1.1423 1.1243 1.1211 1.0496 1.0498 1.0446 1.0444 1.0402 1.0421 1.0485 1.0490 2.2347 6.3398 6.4509 1.0460 1.0465 1.0292 1.0291 1.0909 1.0922 1.1096 1.1097 1.1027 1.1037 1.1070 1.1070 1.0905 1.0899 1.0957 1.0965 0.0003 0.0013 0.0030 0.0034 0.0060 0.0058 0.0127 0.0102 0.0072 0.0157 0.0534 0.0791 0.0779 0.1203 0.0357 0.1494 0.0399 0.2440 0.1876 0.2510 0.5172 0.4605 0.3926 0.4517 0.3693 0.5445 0.3118 0.7595 0.7757 0.7711 0.9297 0.8969 0.8264 1.8664 1.9000 1.7427 1.8349 1.2622 3.0008 3.5243 3.0813 0.5129 0.7358 4.0792 1.7388 0.7554 0.7943 6.8096 3.0298 4.5588 1.1949 3.0352 3.6743 0.9181 1.0048 1.0077 1.0085 1.1390 1.1031 2.3354 1.1036 1.0000 12.9864 3.7118 1.6723 1.3384 10.2380 3.6212 1.3996 1.4498 1.4283 1.4264 1.3444 1.3451 1.3408 1.3418 1.3369 1.3605 1.3732 1.3930 3.0332 9.8124 10.0345 5.6267 5.6368 5.6435 5.6489 6.2342 6.2428 6.4260 6.4351 6.4912 6.4991 6.5292 6.5341 6.5973 6.5991 6.6781 6.6872 4.5210 1.0608 1.3904 10.2605 2.0091 10.5291 1.8500 0.0723 2.0942 4.9206 9.2219 5.7564 1.9839 3.5308 1.8220 4.3825 0.4671 9.4227 2.4487 10.6582 26.4487 5.5214 14.8251 31.5919 4.1833 19.3631 0.5273 34.6217 30.1990 3.2208 6.6245 104.4589 202.1310 63.8797 184.9629 14.5397 297.2351 1.4745 261.8421 494.0796 190.0868 0.4878 122.6048 495.5061 111.4858 4.6257 1.1581 697.8112 252.9390 159.1427 38.8734 183.0610 322.6689 2.1087 30.1547 0.2767 1.5867 2.1021 23.4714 2.9301 39.7588 27.6665 548.9623 342.5608 9.3246 4.9560 3.9247 17.8233 0.6881 0.1915 4.9973 3.8073 21.5027 14.1359 25.0993 27.4033 3.0277 14.1571 58.6607 31.0192 127.7117 68.2119 80.1827 33.6490 56.9770 40.2458 31.7731 26.4138 13.4105 19.8488 19.4902 8.3843 5.3555 12.5439 10.8358 0.0490 0.0471 2.3122 3.4712 0.00 0.01 -0.00 0.02 0.17 -0.04 -0.01 0.02 -0.01 0.00 0.02 0.01 0.01 0.03 -0.10 -0.01 0.07 0.08 0.03 -0.07 0.08 -0.10 -0.06 -0.09 0.02 -0.10 0.02 0.00 0.02 0.00 0.01 0.00 -0.06 -0.00 0.03 0.06 0.00 0.02 0.01 0.01 0.01 -0.05 -0.00 0.03 0.07 0.01 -0.14 0.12 0.04 -0.17 -0.05 0.13 -0.04 0.16 -0.16 -0.08 -0.14 0.01 -0.01 -0.10 -0.01 0.05 0.11 0.01 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8294,.1622,-.4514;2.5773,-.0492,1.8977;3.1356,-.0293,.0363;2.0539,.5816,-1.0172;-4.43,1.4524,-.8223;-4.2942,-1.0564,-1.1309;4.4329,.8266,-.3438;3.462,-1.4324,-.6578;-4.1269,-.0567,1.1944;-2.0562,.2846,-.6742;-1.4425,1.5318,-.5503;-1.3187,-.8795,-.8941;.6715,.4527,-.8746;-.0585,1.6136,-.6502;.0648,-.793,-1.0002;-3.5957,-1.3262,1.7346;-3.7504,1.1011,2.0331;4.5946,2.2015,.1104;4.3843,-2.3841,-.0504;-2.0293,2.4249,-.3809;-1.8123,-1.8373,-.9916;.4562,2.5613,-.5589;.6651,-1.6755,-1.1809;-2.5025,-1.3124,1.8109;-3.9146,-2.1635,1.1183;-4.0158,-1.4502,2.7327;-4.17,2.0175,1.6248;-2.6635,1.1986,2.1324;-4.1792,.9337,3.0211;4.6622,2.2285,1.1986;3.7595,2.8108,-.2387;5.5248,2.5472,-.3342;4.0027,-2.706,.9193;5.3721,-1.9333,.054;4.4249,-3.2266,-.7368; 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 Famphur CONF1 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 557 A 538 A 538 854 557 85 85 2003.4570971594 35 35 35 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 -0.0417037634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.827101 0.000000 6.984728 1.943379 0.000000 5.925335 3.027891 1.628824 0.000000 1.470652 7.665211 7.756994 6.545011 0.000000 1.470588 7.576524 7.590704 6.556957 2.531331 0.000000 8.289760 3.038810 1.600006 2.484638 8.897899 8.962568 0.000000 7.466594 3.037495 1.599080 2.483507 8.404294 7.779639 2.478759 0.000000 1.686711 6.741052 7.354356 6.595535 2.536937 2.536587 8.741730 7.931899 0.000000 1.791380 5.309892 5.249568 4.135045 2.649657 2.648662 6.520106 5.779129 2.809966 0.000000 2.753761 4.965001 4.872399 3.653180 3.000909 3.894612 5.921236 5.731668 3.574011 1.395550 0.000000 2.754078 4.864342 4.629148 3.677488 3.888822 2.990139 6.024491 4.818311 3.595140 1.395452 2.438812 0.000000 4.530091 3.401424 2.670959 1.395716 5.198770 5.196198 3.817111 3.374504 5.250239 2.740174 2.395553 2.394906 0.000000 4.045504 4.025459 3.656887 2.379499 4.377848 5.029988 4.570188 4.655317 4.769130 2.399497 1.390000 2.804078 1.389621 0.000000 4.047077 3.906872 3.329786 2.417895 5.027603 4.368878 4.704744 3.473720 4.788456 2.401288 2.807016 1.390238 1.391232 2.435075 0.000000 2.654920 6.305799 7.062316 6.567301 3.867101 2.961693 8.568128 7.452872 1.478474 3.281278 4.245644 3.506311 5.308573 5.180885 4.600284 0.000000 2.657183 6.432843 7.258242 6.577543 2.956144 3.867984 8.525977 8.104197 1.478384 3.296417 3.490874 4.290022 5.331833 4.592735 5.229207 2.450473 0.000000 8.685537 3.511285 2.666538 3.217264 9.103531 9.548011 1.457011 3.883053 9.074093 6.965828 6.109942 6.742983 4.406762 4.751365 5.542515 9.064369 8.634022 0.000000 8.608758 3.537242 2.666861 3.893709 9.644023 8.845715 3.224424 1.457930 8.911144 6.999389 7.038233 5.958202 4.744689 6.006716 4.700224 8.245351 9.091841 4.593249 0.000000 2.892259 5.703836 5.733524 4.524960 2.627533 4.220350 6.657093 6.716352 3.611016 2.160452 1.081936 3.418621 3.380486 2.148202 3.888933 4.582504 3.246835 6.645844 8.023129 0.000000 2.891114 5.550971 5.367200 4.560547 4.207472 2.605554 6.820439 5.300282 3.647822 2.159277 3.417923 1.081913 3.380292 3.885963 2.148010 3.297517 4.641000 7.653344 6.291493 4.311127 0.000000 4.912709 4.165171 3.774188 2.584939 5.017442 5.998474 4.343943 4.999390 5.561815 3.392525 2.159917 3.886095 2.143012 1.082358 3.405829 6.065602 5.152394 4.207522 6.336087 2.495679 4.968001 0.000000 4.910176 3.972260 3.208605 2.655185 5.989315 4.997972 4.599785 2.855760 5.588004 3.391744 3.889272 2.156654 2.150094 3.409317 1.082459 5.174524 6.126615 5.669186 3.951342 4.971195 2.489818 4.287333 0.000000 3.008801 5.235250 6.048461 5.687330 4.276979 3.453892 7.570883 6.456326 2.143733 2.987440 3.845560 2.984233 4.516794 4.537794 3.842283 1.095891 2.726027 8.099842 7.214002 4.358268 2.933537 5.419952 4.372178 0.000000 2.807160 6.871872 7.445193 6.907853 4.135982 2.535447 8.986634 7.622514 2.118927 3.558056 4.748811 3.526637 5.643407 5.680126 4.711888 1.087504 3.394350 9.616396 8.383704 5.182198 2.996261 6.651448 5.147556 1.788331 0.000000 3.573921 6.791869 7.773828 7.418285 4.608076 3.893545 9.275234 8.210570 2.078616 4.296065 5.127630 4.555633 6.213234 6.040808 5.569385 1.089997 2.658701 9.713388 8.898343 5.353170 4.344604 6.850297 6.105519 1.777309 1.767910 0.000000 2.805106 7.061979 7.751389 6.912193 2.524929 4.130117 8.905276 8.680932 2.118755 3.571576 3.522233 4.781926 5.668809 4.716253 5.720401 3.394434 1.087461 8.896324 9.765070 2.961599 5.221403 5.144564 6.699806 3.728644 4.219321 3.643593 0.000000 3.018193 5.392408 6.287332 5.705603 3.451816 4.288709 7.525221 7.226933 2.144132 3.013430 2.966241 3.909760 4.551957 3.834173 4.606870 2.720681 1.095797 7.600869 8.201963 2.867417 4.438477 4.339672 5.506110 2.536599 3.727984 3.034047 1.788199 0.000000 3.574361 6.919446 7.958822 7.435276 3.886378 4.605755 9.246791 8.804583 2.078605 4.310876 4.539003 5.176777 6.239978 5.560689 6.096266 2.665148 1.089964 9.330512 9.683820 4.291746 5.420551 6.078936 6.923266 3.052999 3.644711 2.406830 1.767586 1.776937 0.000000 8.893840 3.165969 2.962960 3.798104 9.346383 9.820074 2.096922 4.276589 9.081365 7.240369 6.388402 7.057606 4.835086 5.107016 5.924582 9.006433 8.528741 1.090635 4.786823 6.878214 7.952758 4.570540 6.072933 8.015353 9.636278 9.549566 8.844975 7.456411 9.119665 0.000000 8.040732 3.760525 2.920808 2.912882 8.321948 8.978518 2.098050 4.274227 8.513115 6.355650 5.366032 6.311579 3.937205 4.022472 5.217155 8.666512 8.030192 1.091083 5.235771 5.803463 7.294978 3.328144 5.530883 7.772712 9.245438 9.351038 8.184105 7.033952 8.784867 1.794401 0.000000 9.654247 4.517739 3.533227 4.046923 10.026756 10.489677 2.037836 4.494099 10.113026 7.918763 7.044254 7.673909 5.313591 5.669679 6.435246 10.122574 9.681185 1.087446 5.069396 7.555294 8.572547 5.073587 6.493477 9.161636 10.649083 10.789278 9.904928 8.657410 10.393722 1.787494 1.787421 0.000000 8.452688 3.169782 2.948982 4.284399 9.562214 8.704164 3.776188 2.098084 8.554875 6.942115 7.054746 5.911154 4.928748 6.133201 4.780289 7.765544 8.708904 5.008815 1.090688 8.025066 6.182246 6.519776 4.075847 6.712307 7.938338 8.316379 9.465815 7.820206 9.198295 4.986231 5.642312 5.611051 0.000000 9.450637 3.841833 2.937249 4.299106 10.407283 9.777994 2.942273 2.099076 9.749555 7.786422 7.668825 6.839270 5.352648 6.524405 5.529803 9.144044 9.815503 4.207633 1.090770 8.600199 7.260674 6.689000 4.873123 8.092073 9.350287 9.774542 10.446384 8.871236 10.404356 4.374335 5.019223 4.499824 1.794747 0.000000 8.927438 4.522154 3.533122 4.494716 10.015442 8.993700 4.072206 2.037822 9.322642 7.371337 7.556702 6.206626 5.257768 6.598191 5.000193 8.605132 9.655903 5.496466 1.087484 8.586188 6.395090 7.020116 4.091367 7.625207 8.609171 9.297225 10.341617 8.835134 10.269390 5.793171 6.094388 5.891406 1.786620 1.787533 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8061,-.044,-.5065;-2.5886,.2732,1.8634;-3.1582,.0541,.0183;-2.0706,-.6378,-.9773;4.4313,-1.3525,-.7506;4.2407,1.109,-1.3093;-4.4396,-.8619,-.2626;-3.5185,1.3731,-.8109;4.1094,.3459,1.1062;2.0344,-.2243,-.7008;1.448,-1.4648,-.4467;1.2711,.8964,-1.0307;-.6903,-.4671,-.8602;.0654,-1.5844,-.5261;-.1109,.7716,-1.1159;3.5549,1.6524,1.5202;3.7627,-.7287,2.0606;-4.5693,-2.1869,.3293;-4.4568,2.3623,-.2947;2.0545,-2.3241,-.1931;1.7438,1.8493,-1.2284;-.4287,-2.5283,-.3354;-.7307,1.619,-1.3794;2.4628,1.6241,1.6067;3.8522,2.4296,.8199;3.9787,1.885,2.4971;4.1989,-1.6729,1.7431;2.6787,-.8378,2.1783;4.1941,-.4537,3.023;-4.6294,-2.1053,1.4152;-3.7239,-2.8113,.0363;-5.4949,-2.5946,-.0703;-4.0759,2.7882,.6343;-5.4342,1.9044,-.1371;-4.5195,3.1302,-1.0622; 0.6500080 0.1295875 0.1278073 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 537 1.00D-06 EigRej= 9.94D-07 NBFU= 537 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= 551 551 551 551 551 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.66645525412 -1959.66645525411 0.000000000007 -1959.66645525 2 1.954746076991e+03 -8.633074864032e+03 2.715235890482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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. PT455.400S 2024-09-19T12:38:46.000 -89.07958 -88.81995 -77.21751 -19.18451 -19.17153 -19.17131 -19.13650 -19.13647 -14.36156 -10.26508 -10.22737 -10.22693 -10.22436 -10.20588 -10.20584 -10.19928 -10.19925 -10.19676 -10.19595 -8.14159 -7.90796 -6.69769 -6.10449 -6.10378 -6.10257 -5.87241 -5.86457 -5.86448 -4.86020 -4.85954 -4.85793 -1.13761 -1.11845 -1.06834 -1.05208 -1.02781 -0.94727 -0.88946 -0.79814 -0.77944 -0.76356 -0.72232 -0.71866 -0.71429 -0.70689 -0.66274 -0.64484 -0.60757 -0.58488 -0.55461 -0.54383 -0.53342 -0.52510 -0.50851 -0.49410 -0.48849 -0.47385 -0.47188 -0.46807 -0.46551 -0.46149 -0.45337 -0.45271 -0.44922 -0.42564 -0.41794 -0.41364 -0.40365 -0.39528 -0.38528 -0.38383 -0.36773 -0.36592 -0.35789 -0.35050 -0.34588 -0.33653 -0.33256 -0.32893 -0.32756 -0.28628 -0.28285 -0.26738 -0.26189 -0.25893 -0.05313 -0.03830 -0.00460 0.00706 0.01487 0.01769 0.01935 0.02471 0.02692 0.02793 0.03404 0.03668 0.04076 0.04619 0.04910 0.05420 0.05636 0.06009 0.06495 0.06723 0.06943 0.07251 0.07259 0.07701 0.07919 0.08091 0.08463 0.08709 0.09248 0.09564 0.10082 0.10325 0.10601 0.11041 0.11267 0.11463 0.11991 0.12106 0.12797 0.13149 0.13357 0.13662 0.13831 0.14021 0.14587 0.15041 0.15639 0.15763 0.16098 0.16500 0.17084 0.17377 0.17806 0.18278 0.18482 0.18949 0.19310 0.19571 0.19692 0.20119 0.20609 0.20769 0.21111 0.21495 0.21647 0.22247 0.22654 0.22794 0.22925 0.23369 0.23705 0.24145 0.24297 0.24719 0.25078 0.25120 0.25971 0.26230 0.26551 0.26799 0.27273 0.27548 0.28152 0.28759 0.28791 0.29529 0.29858 0.30143 0.30369 0.30714 0.31045 0.31425 0.31605 0.32132 0.32510 0.32989 0.33245 0.33614 0.34060 0.34448 0.35197 0.36164 0.36312 0.36588 0.36908 0.37885 0.38159 0.38418 0.38858 0.39091 0.39700 0.40820 0.41300 0.42339 0.42887 0.43293 0.43752 0.44200 0.45829 0.46782 0.46869 0.47338 0.48520 0.49161 0.49742 0.51364 0.52620 0.53958 0.54202 0.54827 0.55667 0.56242 0.57121 0.57726 0.57837 0.58648 0.58889 0.60005 0.60555 0.61060 0.61842 0.62324 0.63015 0.64185 0.64664 0.65331 0.65481 0.66090 0.67423 0.67816 0.68012 0.68228 0.68629 0.70059 0.70721 0.71050 0.72007 0.72634 0.72915 0.73664 0.73972 0.74823 0.75513 0.77259 0.77457 0.78795 0.81007 0.81357 0.82924 0.83526 0.83669 0.84668 0.85234 0.85986 0.86621 0.87630 0.87836 0.89405 0.90157 0.91420 0.92559 0.92751 0.93120 0.94250 0.95301 0.95479 0.96850 0.98041 0.99950 1.00913 1.01710 1.02221 1.02713 1.03725 1.04277 1.04885 1.05439 1.06137 1.06884 1.07696 1.08947 1.10364 1.11777 1.12357 1.13284 1.14863 1.16478 1.17525 1.18160 1.18998 1.19534 1.20235 1.20587 1.21305 1.23367 1.24817 1.25960 1.26408 1.26641 1.28122 1.29878 1.31524 1.33500 1.34939 1.36521 1.37536 1.40191 1.42411 1.44109 1.44547 1.45048 1.45574 1.47775 1.49423 1.49800 1.51852 1.51919 1.53744 1.54592 1.55301 1.55542 1.55725 1.56073 1.57176 1.57464 1.58998 1.59311 1.60252 1.60592 1.62199 1.62525 1.63108 1.64475 1.65509 1.66267 1.66563 1.68314 1.68931 1.69824 1.70076 1.70729 1.71297 1.72107 1.73068 1.75760 1.76430 1.77903 1.78328 1.79195 1.80056 1.81998 1.83006 1.83851 1.84670 1.85745 1.88299 1.89215 1.90562 1.91354 1.92411 1.93454 1.94954 1.95447 1.95877 1.97184 1.97803 2.00474 2.01071 2.03816 2.05481 2.06601 2.07209 2.07689 2.08061 2.09360 2.10853 2.11605 2.12773 2.14764 2.17215 2.17817 2.17990 2.19660 2.22527 2.26138 2.31347 2.33437 2.34632 2.39777 2.40834 2.42552 2.43489 2.44735 2.45302 2.45429 2.48255 2.49553 2.50109 2.51311 2.52702 2.54069 2.54942 2.55413 2.57151 2.59851 2.60286 2.61879 2.62148 2.62727 2.63655 2.64137 2.65786 2.66089 2.68611 2.69259 2.70715 2.73087 2.73389 2.73757 2.74845 2.76656 2.76799 2.77520 2.78461 2.79074 2.80087 2.81873 2.82287 2.83631 2.86452 2.87513 2.88095 2.88426 2.90304 2.90659 2.91054 2.93262 2.95103 2.97194 2.98490 2.99379 3.00549 3.01877 3.02550 3.03428 3.04206 3.06267 3.07895 3.09198 3.10300 3.11387 3.11785 3.19428 3.22058 3.24929 3.29296 3.35094 3.40439 3.42009 3.44243 3.46056 3.47892 3.49680 3.59843 3.60194 3.62491 3.63637 3.77535 3.78212 3.78378 3.78662 3.79497 3.80458 3.80873 3.81121 3.82257 3.98252 3.99067 4.01137 4.05083 4.12931 4.14541 4.17272 4.41971 4.77614 4.82846 5.00705 5.01957 5.03741 5.05483 5.06122 5.07002 5.08574 5.09199 5.10635 5.14172 5.16862 5.30877 5.42988 5.47823 5.63843 7.23464 7.97382 8.18066 13.95294 13.96233 14.00913 17.36765 17.37909 17.38917 17.41355 17.48481 17.57633 23.57497 23.90579 23.90881 23.91785 23.93984 23.95031 23.96048 24.03710 24.08908 24.17366 35.44889 49.87437 49.88087 49.89025 49.91252 49.91599 163.34875 189.17175 189.29275 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 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 0.637196 -0.164683 0.102933 -0.101556 -0.353057 -0.354489 -0.182189 -0.200758 -0.093791 -0.143295 -0.068581 -0.050808 -0.817178 -0.068202 0.331121 -0.429325 -0.429558 -0.346332 -0.367460 0.195264 0.192519 0.186671 0.198741 0.191351 0.190684 0.184235 0.190386 0.191603 0.183457 0.200687 0.200959 0.193143 0.203379 0.201756 0.195177 0.00000 -8.5701 0.2162 4.5411 9.7013 -155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856 -17.5719 21.2599 -3.6881 4.1025 25.6215 -2.8856 -353.6434 1.4554 13.1261 -74.6351 17.3675 106.0903 25.4278 3.0196 5.3497 15.5125 -9355.4747 -1120.9650 -1090.5394 66.8708 420.0271 19.5968 -24.9978 145.9125 -1.5307 -1446.5086 -1711.0320 -394.7994 -30.5962 68.2706 0.5507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Famphur CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1959.6664553 RMSD=2.868e-10 Dipole=3.3843252,0.0244256,1.7645282 Quadrupole=-13.2493601,15.9882367,-2.7388766,1.7305037,-19.1845902,0.6360443 PG=C01 [X(C10H16N1O5P1S2)] 0 -3.8294468093 0.1621816389 -0.4514016226 0 2.5773143836 -0.0491899774 1.897650211 0 3.1356031344 -0.0292691044 0.0362959373 0 2.0538855363 0.5815673679 -1.0171898238 0 -4.4300107223 1.4523620626 -0.8223117635 0 -4.294166362 -1.0564168206 -1.130873846 0 4.4329463376 0.8265668613 -0.343788315 0 3.4619722277 -1.4323766799 -0.6578436709 0 -4.1269476903 -0.0566638415 1.1943794924 0 -2.0561901581 0.2845840658 -0.6741551404 0 -1.4425087797 1.5318305086 -0.5503351077 0 -1.318675387 -0.8794572211 -0.8940774049 0 0.6714662418 0.4526581793 -0.8746365055 0 -0.0585183526 1.6136144012 -0.6502491269 0 0.0648071697 -0.7930220456 -1.0002230705 0 -3.5956661694 -1.3262266047 1.7345970687 0 -3.7504038642 1.1010672971 2.0331240411 0 4.5945704762 2.2015035663 0.1104241681 0 4.3843396553 -2.3841130757 -0.0503934274 0 -2.02932462 2.424867775 -0.3808711665 0 -1.81227469 -1.8372621787 -0.9915675224 0 0.4562495224 2.5613368087 -0.5589494516 0 0.6650621311 -1.6755073647 -1.1808617644 0 -2.5025208914 -1.312356703 1.8108728401 0 -3.9145795067 -2.1635473523 1.1182744718 0 -4.0158199138 -1.4501762466 2.7326960682 0 -4.1699830638 2.0174669342 1.6247900639 0 -2.6634792712 1.198634572 2.1323497452 0 -4.1791954919 0.9337167904 3.0211289073 0 4.662197747 2.228524701 1.1986248692 0 3.7595450506 2.8108318554 -0.238737684 0 5.5248349716 2.5471659276 -0.3341702612 0 4.0027034439 -2.7060023731 0.9193189592 0 5.3720839228 -1.9332836408 0.0539757382 0 4.4248679935 -3.2266213334 -0.7368038325 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8294,.1622,-.4514;2.5773,-.0492,1.8977;3.1356,-.0293,.0363;2.0539,.5816,-1.0172;-4.43,1.4524,-.8223;-4.2942,-1.0564,-1.1309;4.4329,.8266,-.3438;3.462,-1.4324,-.6578;-4.1269,-.0567,1.1944;-2.0562,.2846,-.6742;-1.4425,1.5318,-.5503;-1.3187,-.8795,-.8941;.6715,.4527,-.8746;-.0585,1.6136,-.6502;.0648,-.793,-1.0002;-3.5957,-1.3262,1.7346;-3.7504,1.1011,2.0331;4.5946,2.2015,.1104;4.3843,-2.3841,-.0504;-2.0293,2.4249,-.3809;-1.8123,-1.8373,-.9916;.4562,2.5613,-.5589;.6651,-1.6755,-1.1809;-2.5025,-1.3124,1.8109;-3.9146,-2.1635,1.1183;-4.0158,-1.4502,2.7327;-4.17,2.0175,1.6248;-2.6635,1.1986,2.1324;-4.1792,.9337,3.0211;4.6622,2.2285,1.1986;3.7595,2.8108,-.2387;5.5248,2.5472,-.3342;4.0027,-2.706,.9193;5.3721,-1.9333,.054;4.4249,-3.2266,-.7368; 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 Famphur CONF1 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 557 A 538 A 538 854 557 85 85 2003.4570971594 35 35 35 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 -0.0417037634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.827101 0.000000 6.984728 1.943379 0.000000 5.925335 3.027891 1.628824 0.000000 1.470652 7.665211 7.756994 6.545011 0.000000 1.470588 7.576524 7.590704 6.556957 2.531331 0.000000 8.289760 3.038810 1.600006 2.484638 8.897899 8.962568 0.000000 7.466594 3.037495 1.599080 2.483507 8.404294 7.779639 2.478759 0.000000 1.686711 6.741052 7.354356 6.595535 2.536937 2.536587 8.741730 7.931899 0.000000 1.791380 5.309892 5.249568 4.135045 2.649657 2.648662 6.520106 5.779129 2.809966 0.000000 2.753761 4.965001 4.872399 3.653180 3.000909 3.894612 5.921236 5.731668 3.574011 1.395550 0.000000 2.754078 4.864342 4.629148 3.677488 3.888822 2.990139 6.024491 4.818311 3.595140 1.395452 2.438812 0.000000 4.530091 3.401424 2.670959 1.395716 5.198770 5.196198 3.817111 3.374504 5.250239 2.740174 2.395553 2.394906 0.000000 4.045504 4.025459 3.656887 2.379499 4.377848 5.029988 4.570188 4.655317 4.769130 2.399497 1.390000 2.804078 1.389621 0.000000 4.047077 3.906872 3.329786 2.417895 5.027603 4.368878 4.704744 3.473720 4.788456 2.401288 2.807016 1.390238 1.391232 2.435075 0.000000 2.654920 6.305799 7.062316 6.567301 3.867101 2.961693 8.568128 7.452872 1.478474 3.281278 4.245644 3.506311 5.308573 5.180885 4.600284 0.000000 2.657183 6.432843 7.258242 6.577543 2.956144 3.867984 8.525977 8.104197 1.478384 3.296417 3.490874 4.290022 5.331833 4.592735 5.229207 2.450473 0.000000 8.685537 3.511285 2.666538 3.217264 9.103531 9.548011 1.457011 3.883053 9.074093 6.965828 6.109942 6.742983 4.406762 4.751365 5.542515 9.064369 8.634022 0.000000 8.608758 3.537242 2.666861 3.893709 9.644023 8.845715 3.224424 1.457930 8.911144 6.999389 7.038233 5.958202 4.744689 6.006716 4.700224 8.245351 9.091841 4.593249 0.000000 2.892259 5.703836 5.733524 4.524960 2.627533 4.220350 6.657093 6.716352 3.611016 2.160452 1.081936 3.418621 3.380486 2.148202 3.888933 4.582504 3.246835 6.645844 8.023129 0.000000 2.891114 5.550971 5.367200 4.560547 4.207472 2.605554 6.820439 5.300282 3.647822 2.159277 3.417923 1.081913 3.380292 3.885963 2.148010 3.297517 4.641000 7.653344 6.291493 4.311127 0.000000 4.912709 4.165171 3.774188 2.584939 5.017442 5.998474 4.343943 4.999390 5.561815 3.392525 2.159917 3.886095 2.143012 1.082358 3.405829 6.065602 5.152394 4.207522 6.336087 2.495679 4.968001 0.000000 4.910176 3.972260 3.208605 2.655185 5.989315 4.997972 4.599785 2.855760 5.588004 3.391744 3.889272 2.156654 2.150094 3.409317 1.082459 5.174524 6.126615 5.669186 3.951342 4.971195 2.489818 4.287333 0.000000 3.008801 5.235250 6.048461 5.687330 4.276979 3.453892 7.570883 6.456326 2.143733 2.987440 3.845560 2.984233 4.516794 4.537794 3.842283 1.095891 2.726027 8.099842 7.214002 4.358268 2.933537 5.419952 4.372178 0.000000 2.807160 6.871872 7.445193 6.907853 4.135982 2.535447 8.986634 7.622514 2.118927 3.558056 4.748811 3.526637 5.643407 5.680126 4.711888 1.087504 3.394350 9.616396 8.383704 5.182198 2.996261 6.651448 5.147556 1.788331 0.000000 3.573921 6.791869 7.773828 7.418285 4.608076 3.893545 9.275234 8.210570 2.078616 4.296065 5.127630 4.555633 6.213234 6.040808 5.569385 1.089997 2.658701 9.713388 8.898343 5.353170 4.344604 6.850297 6.105519 1.777309 1.767910 0.000000 2.805106 7.061979 7.751389 6.912193 2.524929 4.130117 8.905276 8.680932 2.118755 3.571576 3.522233 4.781926 5.668809 4.716253 5.720401 3.394434 1.087461 8.896324 9.765070 2.961599 5.221403 5.144564 6.699806 3.728644 4.219321 3.643593 0.000000 3.018193 5.392408 6.287332 5.705603 3.451816 4.288709 7.525221 7.226933 2.144132 3.013430 2.966241 3.909760 4.551957 3.834173 4.606870 2.720681 1.095797 7.600869 8.201963 2.867417 4.438477 4.339672 5.506110 2.536599 3.727984 3.034047 1.788199 0.000000 3.574361 6.919446 7.958822 7.435276 3.886378 4.605755 9.246791 8.804583 2.078605 4.310876 4.539003 5.176777 6.239978 5.560689 6.096266 2.665148 1.089964 9.330512 9.683820 4.291746 5.420551 6.078936 6.923266 3.052999 3.644711 2.406830 1.767586 1.776937 0.000000 8.893840 3.165969 2.962960 3.798104 9.346383 9.820074 2.096922 4.276589 9.081365 7.240369 6.388402 7.057606 4.835086 5.107016 5.924582 9.006433 8.528741 1.090635 4.786823 6.878214 7.952758 4.570540 6.072933 8.015353 9.636278 9.549566 8.844975 7.456411 9.119665 0.000000 8.040732 3.760525 2.920808 2.912882 8.321948 8.978518 2.098050 4.274227 8.513115 6.355650 5.366032 6.311579 3.937205 4.022472 5.217155 8.666512 8.030192 1.091083 5.235771 5.803463 7.294978 3.328144 5.530883 7.772712 9.245438 9.351038 8.184105 7.033952 8.784867 1.794401 0.000000 9.654247 4.517739 3.533227 4.046923 10.026756 10.489677 2.037836 4.494099 10.113026 7.918763 7.044254 7.673909 5.313591 5.669679 6.435246 10.122574 9.681185 1.087446 5.069396 7.555294 8.572547 5.073587 6.493477 9.161636 10.649083 10.789278 9.904928 8.657410 10.393722 1.787494 1.787421 0.000000 8.452688 3.169782 2.948982 4.284399 9.562214 8.704164 3.776188 2.098084 8.554875 6.942115 7.054746 5.911154 4.928748 6.133201 4.780289 7.765544 8.708904 5.008815 1.090688 8.025066 6.182246 6.519776 4.075847 6.712307 7.938338 8.316379 9.465815 7.820206 9.198295 4.986231 5.642312 5.611051 0.000000 9.450637 3.841833 2.937249 4.299106 10.407283 9.777994 2.942273 2.099076 9.749555 7.786422 7.668825 6.839270 5.352648 6.524405 5.529803 9.144044 9.815503 4.207633 1.090770 8.600199 7.260674 6.689000 4.873123 8.092073 9.350287 9.774542 10.446384 8.871236 10.404356 4.374335 5.019223 4.499824 1.794747 0.000000 8.927438 4.522154 3.533122 4.494716 10.015442 8.993700 4.072206 2.037822 9.322642 7.371337 7.556702 6.206626 5.257768 6.598191 5.000193 8.605132 9.655903 5.496466 1.087484 8.586188 6.395090 7.020116 4.091367 7.625207 8.609171 9.297225 10.341617 8.835134 10.269390 5.793171 6.094388 5.891406 1.786620 1.787533 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8061,-.044,-.5065;-2.5886,.2732,1.8634;-3.1582,.0541,.0183;-2.0706,-.6378,-.9773;4.4313,-1.3525,-.7506;4.2407,1.109,-1.3093;-4.4396,-.8619,-.2626;-3.5185,1.3731,-.8109;4.1094,.3459,1.1062;2.0344,-.2243,-.7008;1.448,-1.4648,-.4467;1.2711,.8964,-1.0307;-.6903,-.4671,-.8602;.0654,-1.5844,-.5261;-.1109,.7716,-1.1159;3.5549,1.6524,1.5202;3.7627,-.7287,2.0606;-4.5693,-2.1869,.3293;-4.4568,2.3623,-.2947;2.0545,-2.3241,-.1931;1.7438,1.8493,-1.2284;-.4287,-2.5283,-.3354;-.7307,1.619,-1.3794;2.4628,1.6241,1.6067;3.8522,2.4296,.8199;3.9787,1.885,2.4971;4.1989,-1.6729,1.7431;2.6787,-.8378,2.1783;4.1941,-.4537,3.023;-4.6294,-2.1053,1.4152;-3.7239,-2.8113,.0363;-5.4949,-2.5946,-.0703;-4.0759,2.7882,.6343;-5.4342,1.9044,-.1371;-4.5195,3.1302,-1.0622; 0.6500080 0.1295875 0.1278073 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 537 1.00D-06 EigRej= 9.94D-07 NBFU= 537 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= 551 551 551 551 551 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.66645525412 -1959.66645525409 0.000000000027 -1959.66645525 2 1.954746076991e+03 -8.633074864032e+03 2.715235890482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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 4.9346 251.25 0.0227 0.000 83 86 -0.10372 85 86 0.67935 -1959.48511209 2 Singlet-A 4.9837 248.78 0.0215 0.000 84 86 0.69937 3 Singlet-A 5.1285 241.76 0.0147 0.000 81 87 0.15456 82 86 0.42266 83 86 0.17486 83 87 0.30725 85 86 0.12995 85 87 0.36703 4 Singlet-A 5.2226 237.40 0.1915 0.000 81 86 -0.13294 82 86 -0.16456 83 86 0.65140 5 Singlet-A 5.3834 230.31 0.0043 0.000 84 87 0.65819 85 87 0.24776 6 Singlet-A 5.4210 228.71 0.0178 0.000 82 86 -0.16740 83 87 -0.37658 84 87 -0.22630 85 87 0.51174 7 Singlet-A 5.7330 216.26 0.1165 0.000 81 86 0.58624 81 87 0.18445 82 86 0.18095 82 87 -0.19237 83 86 0.11470 83 87 -0.14674 8 Singlet-A 5.7568 215.37 0.0241 0.000 81 86 -0.24525 81 87 0.43178 82 86 0.20382 82 87 0.17884 83 87 -0.40080 85 87 -0.10821 9 Singlet-A 6.0331 205.51 0.0431 0.000 83 88 -0.12522 85 88 0.64494 85 89 -0.17755 10 Singlet-A 6.0946 203.43 0.0845 0.000 84 88 0.65057 84 89 -0.19265 84 92 -0.10439 PT12967.400S 2024-09-19T13:06:01.000 -89.07958 -88.81995 -77.21751 -19.18451 -19.17153 -19.17131 -19.13650 -19.13647 -14.36156 -10.26508 -10.22737 -10.22693 -10.22436 -10.20588 -10.20584 -10.19928 -10.19925 -10.19676 -10.19595 -8.14159 -7.90796 -6.69769 -6.10449 -6.10378 -6.10257 -5.87241 -5.86457 -5.86448 -4.86020 -4.85954 -4.85793 -1.13761 -1.11845 -1.06834 -1.05208 -1.02781 -0.94727 -0.88946 -0.79814 -0.77944 -0.76356 -0.72232 -0.71866 -0.71429 -0.70689 -0.66274 -0.64484 -0.60757 -0.58488 -0.55461 -0.54383 -0.53342 -0.52510 -0.50851 -0.49410 -0.48849 -0.47385 -0.47188 -0.46807 -0.46551 -0.46149 -0.45337 -0.45271 -0.44922 -0.42564 -0.41794 -0.41364 -0.40365 -0.39528 -0.38528 -0.38383 -0.36773 -0.36592 -0.35789 -0.35050 -0.34588 -0.33653 -0.33256 -0.32893 -0.32756 -0.28628 -0.28285 -0.26738 -0.26189 -0.25893 -0.05313 -0.03830 -0.00460 0.00706 0.01487 0.01769 0.01935 0.02471 0.02692 0.02793 0.03404 0.03668 0.04076 0.04619 0.04910 0.05420 0.05636 0.06009 0.06495 0.06723 0.06943 0.07251 0.07259 0.07701 0.07919 0.08091 0.08463 0.08709 0.09248 0.09564 0.10082 0.10325 0.10601 0.11041 0.11267 0.11463 0.11991 0.12106 0.12797 0.13149 0.13357 0.13662 0.13831 0.14021 0.14587 0.15041 0.15639 0.15763 0.16098 0.16500 0.17084 0.17377 0.17806 0.18278 0.18482 0.18949 0.19310 0.19571 0.19692 0.20119 0.20609 0.20769 0.21111 0.21495 0.21647 0.22247 0.22654 0.22794 0.22925 0.23369 0.23705 0.24145 0.24297 0.24719 0.25078 0.25120 0.25971 0.26230 0.26551 0.26799 0.27273 0.27548 0.28152 0.28759 0.28791 0.29529 0.29858 0.30143 0.30369 0.30714 0.31045 0.31425 0.31605 0.32132 0.32510 0.32989 0.33245 0.33614 0.34060 0.34448 0.35197 0.36164 0.36312 0.36588 0.36908 0.37885 0.38159 0.38418 0.38858 0.39091 0.39700 0.40820 0.41300 0.42339 0.42887 0.43293 0.43752 0.44200 0.45829 0.46782 0.46869 0.47338 0.48520 0.49161 0.49742 0.51364 0.52620 0.53958 0.54202 0.54827 0.55667 0.56242 0.57121 0.57726 0.57837 0.58648 0.58889 0.60005 0.60555 0.61060 0.61842 0.62324 0.63015 0.64185 0.64664 0.65331 0.65481 0.66090 0.67423 0.67816 0.68012 0.68228 0.68629 0.70059 0.70721 0.71050 0.72007 0.72634 0.72915 0.73664 0.73972 0.74823 0.75513 0.77259 0.77457 0.78795 0.81007 0.81357 0.82924 0.83526 0.83669 0.84668 0.85234 0.85986 0.86621 0.87630 0.87836 0.89405 0.90157 0.91420 0.92559 0.92751 0.93120 0.94250 0.95301 0.95479 0.96850 0.98041 0.99950 1.00913 1.01710 1.02221 1.02713 1.03725 1.04277 1.04885 1.05439 1.06137 1.06884 1.07696 1.08947 1.10364 1.11777 1.12357 1.13284 1.14863 1.16478 1.17525 1.18160 1.18998 1.19534 1.20235 1.20587 1.21305 1.23367 1.24817 1.25960 1.26408 1.26641 1.28122 1.29878 1.31524 1.33500 1.34939 1.36521 1.37536 1.40191 1.42411 1.44109 1.44547 1.45048 1.45574 1.47775 1.49423 1.49800 1.51852 1.51919 1.53744 1.54592 1.55301 1.55542 1.55725 1.56073 1.57176 1.57464 1.58998 1.59311 1.60252 1.60592 1.62199 1.62525 1.63108 1.64475 1.65509 1.66267 1.66563 1.68314 1.68931 1.69824 1.70076 1.70729 1.71297 1.72107 1.73068 1.75760 1.76430 1.77903 1.78328 1.79195 1.80056 1.81998 1.83006 1.83851 1.84670 1.85745 1.88299 1.89215 1.90562 1.91354 1.92411 1.93454 1.94954 1.95447 1.95877 1.97184 1.97803 2.00474 2.01071 2.03816 2.05481 2.06601 2.07209 2.07689 2.08061 2.09360 2.10853 2.11605 2.12773 2.14764 2.17215 2.17817 2.17990 2.19660 2.22527 2.26138 2.31347 2.33437 2.34632 2.39777 2.40834 2.42552 2.43489 2.44735 2.45302 2.45429 2.48255 2.49553 2.50109 2.51311 2.52702 2.54069 2.54942 2.55413 2.57151 2.59851 2.60286 2.61879 2.62148 2.62727 2.63655 2.64137 2.65786 2.66089 2.68611 2.69259 2.70715 2.73087 2.73389 2.73757 2.74845 2.76656 2.76799 2.77520 2.78461 2.79074 2.80087 2.81873 2.82287 2.83631 2.86452 2.87513 2.88095 2.88426 2.90304 2.90659 2.91054 2.93262 2.95103 2.97194 2.98490 2.99379 3.00549 3.01877 3.02550 3.03428 3.04206 3.06267 3.07895 3.09198 3.10300 3.11387 3.11785 3.19428 3.22058 3.24929 3.29296 3.35094 3.40439 3.42009 3.44243 3.46056 3.47892 3.49680 3.59843 3.60194 3.62491 3.63637 3.77535 3.78212 3.78378 3.78662 3.79497 3.80458 3.80873 3.81121 3.82257 3.98252 3.99067 4.01137 4.05083 4.12931 4.14541 4.17272 4.41971 4.77614 4.82846 5.00705 5.01957 5.03741 5.05483 5.06122 5.07002 5.08574 5.09199 5.10635 5.14172 5.16862 5.30877 5.42988 5.47823 5.63843 7.23464 7.97382 8.18066 13.95294 13.96233 14.00913 17.36765 17.37909 17.38917 17.41355 17.48481 17.57633 23.57497 23.90579 23.90881 23.91785 23.93984 23.95031 23.96048 24.03710 24.08908 24.17366 35.44889 49.87437 49.88087 49.89025 49.91252 49.91599 163.34875 189.17175 189.29275 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 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 0.637196 -0.164683 0.102933 -0.101556 -0.353057 -0.354489 -0.182189 -0.200758 -0.093791 -0.143295 -0.068581 -0.050808 -0.817178 -0.068202 0.331121 -0.429325 -0.429558 -0.346332 -0.367460 0.195264 0.192519 0.186671 0.198741 0.191351 0.190684 0.184235 0.190386 0.191603 0.183457 0.200687 0.200959 0.193143 0.203379 0.201756 0.195177 -0.00000 -8.5701 0.2162 4.5411 9.7013 -155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856 -17.5719 21.2599 -3.6881 4.1025 25.6215 -2.8856 -353.6434 1.4554 13.1261 -74.6351 17.3675 106.0903 25.4278 3.0196 5.3497 15.5125 -9355.4747 -1120.9650 -1090.5394 66.8708 420.0271 19.5968 -24.9978 145.9125 -1.5307 -1446.5086 -1711.0320 -394.7994 -30.5962 68.2706 0.5507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Famphur CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1959.6664553 RMSD=5.304e-10 PG=C01 [X(C10H16N1O5P1S2)] 0 -3.8294468093 0.1621816389 -0.4514016226 0 2.5773143836 -0.0491899774 1.897650211 0 3.1356031344 -0.0292691044 0.0362959373 0 2.0538855363 0.5815673679 -1.0171898238 0 -4.4300107223 1.4523620626 -0.8223117635 0 -4.294166362 -1.0564168206 -1.130873846 0 4.4329463376 0.8265668613 -0.343788315 0 3.4619722277 -1.4323766799 -0.6578436709 0 -4.1269476903 -0.0566638415 1.1943794924 0 -2.0561901581 0.2845840658 -0.6741551404 0 -1.4425087797 1.5318305086 -0.5503351077 0 -1.318675387 -0.8794572211 -0.8940774049 0 0.6714662418 0.4526581793 -0.8746365055 0 -0.0585183526 1.6136144012 -0.6502491269 0 0.0648071697 -0.7930220456 -1.0002230705 0 -3.5956661694 -1.3262266047 1.7345970687 0 -3.7504038642 1.1010672971 2.0331240411 0 4.5945704762 2.2015035663 0.1104241681 0 4.3843396553 -2.3841130757 -0.0503934274 0 -2.02932462 2.424867775 -0.3808711665 0 -1.81227469 -1.8372621787 -0.9915675224 0 0.4562495224 2.5613368087 -0.5589494516 0 0.6650621311 -1.6755073647 -1.1808617644 0 -2.5025208914 -1.312356703 1.8108728401 0 -3.9145795067 -2.1635473523 1.1182744718 0 -4.0158199138 -1.4501762466 2.7326960682 0 -4.1699830638 2.0174669342 1.6247900639 0 -2.6634792712 1.198634572 2.1323497452 0 -4.1791954919 0.9337167904 3.0211289073 0 4.662197747 2.228524701 1.1986248692 0 3.7595450506 2.8108318554 -0.238737684 0 5.5248349716 2.5471659276 -0.3341702612 0 4.0027034439 -2.7060023731 0.9193189592 0 5.3720839228 -1.9332836408 0.0539757382 0 4.4248679935 -3.2266213334 -0.7368038325 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8294,.1622,-.4514;2.5773,-.0492,1.8977;3.1356,-.0293,.0363;2.0539,.5816,-1.0172;-4.43,1.4524,-.8223;-4.2942,-1.0564,-1.1309;4.4329,.8266,-.3438;3.462,-1.4324,-.6578;-4.1269,-.0567,1.1944;-2.0562,.2846,-.6742;-1.4425,1.5318,-.5503;-1.3187,-.8795,-.8941;.6715,.4527,-.8746;-.0585,1.6136,-.6502;.0648,-.793,-1.0002;-3.5957,-1.3262,1.7346;-3.7504,1.1011,2.0331;4.5946,2.2015,.1104;4.3843,-2.3841,-.0504;-2.0293,2.4249,-.3809;-1.8123,-1.8373,-.9916;.4562,2.5613,-.5589;.6651,-1.6755,-1.1809;-2.5025,-1.3124,1.8109;-3.9146,-2.1635,1.1183;-4.0158,-1.4502,2.7327;-4.17,2.0175,1.6248;-2.6635,1.1986,2.1324;-4.1792,.9337,3.0211;4.6622,2.2285,1.1986;3.7595,2.8108,-.2387;5.5248,2.5472,-.3342;4.0027,-2.706,.9193;5.3721,-1.9333,.054;4.4249,-3.2266,-.7368; 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 Famphur CONF1 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1023 A 909 A 909 1320 1023 85 85 2003.4570971594 35 35 35 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 -0.0417037634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.827101 0.000000 6.984728 1.943379 0.000000 5.925335 3.027891 1.628824 0.000000 1.470652 7.665211 7.756994 6.545011 0.000000 1.470588 7.576524 7.590704 6.556957 2.531331 0.000000 8.289760 3.038810 1.600006 2.484638 8.897899 8.962568 0.000000 7.466594 3.037495 1.599080 2.483507 8.404294 7.779639 2.478759 0.000000 1.686711 6.741052 7.354356 6.595535 2.536937 2.536587 8.741730 7.931899 0.000000 1.791380 5.309892 5.249568 4.135045 2.649657 2.648662 6.520106 5.779129 2.809966 0.000000 2.753761 4.965001 4.872399 3.653180 3.000909 3.894612 5.921236 5.731668 3.574011 1.395550 0.000000 2.754078 4.864342 4.629148 3.677488 3.888822 2.990139 6.024491 4.818311 3.595140 1.395452 2.438812 0.000000 4.530091 3.401424 2.670959 1.395716 5.198770 5.196198 3.817111 3.374504 5.250239 2.740174 2.395553 2.394906 0.000000 4.045504 4.025459 3.656887 2.379499 4.377848 5.029988 4.570188 4.655317 4.769130 2.399497 1.390000 2.804078 1.389621 0.000000 4.047077 3.906872 3.329786 2.417895 5.027603 4.368878 4.704744 3.473720 4.788456 2.401288 2.807016 1.390238 1.391232 2.435075 0.000000 2.654920 6.305799 7.062316 6.567301 3.867101 2.961693 8.568128 7.452872 1.478474 3.281278 4.245644 3.506311 5.308573 5.180885 4.600284 0.000000 2.657183 6.432843 7.258242 6.577543 2.956144 3.867984 8.525977 8.104197 1.478384 3.296417 3.490874 4.290022 5.331833 4.592735 5.229207 2.450473 0.000000 8.685537 3.511285 2.666538 3.217264 9.103531 9.548011 1.457011 3.883053 9.074093 6.965828 6.109942 6.742983 4.406762 4.751365 5.542515 9.064369 8.634022 0.000000 8.608758 3.537242 2.666861 3.893709 9.644023 8.845715 3.224424 1.457930 8.911144 6.999389 7.038233 5.958202 4.744689 6.006716 4.700224 8.245351 9.091841 4.593249 0.000000 2.892259 5.703836 5.733524 4.524960 2.627533 4.220350 6.657093 6.716352 3.611016 2.160452 1.081936 3.418621 3.380486 2.148202 3.888933 4.582504 3.246835 6.645844 8.023129 0.000000 2.891114 5.550971 5.367200 4.560547 4.207472 2.605554 6.820439 5.300282 3.647822 2.159277 3.417923 1.081913 3.380292 3.885963 2.148010 3.297517 4.641000 7.653344 6.291493 4.311127 0.000000 4.912709 4.165171 3.774188 2.584939 5.017442 5.998474 4.343943 4.999390 5.561815 3.392525 2.159917 3.886095 2.143012 1.082358 3.405829 6.065602 5.152394 4.207522 6.336087 2.495679 4.968001 0.000000 4.910176 3.972260 3.208605 2.655185 5.989315 4.997972 4.599785 2.855760 5.588004 3.391744 3.889272 2.156654 2.150094 3.409317 1.082459 5.174524 6.126615 5.669186 3.951342 4.971195 2.489818 4.287333 0.000000 3.008801 5.235250 6.048461 5.687330 4.276979 3.453892 7.570883 6.456326 2.143733 2.987440 3.845560 2.984233 4.516794 4.537794 3.842283 1.095891 2.726027 8.099842 7.214002 4.358268 2.933537 5.419952 4.372178 0.000000 2.807160 6.871872 7.445193 6.907853 4.135982 2.535447 8.986634 7.622514 2.118927 3.558056 4.748811 3.526637 5.643407 5.680126 4.711888 1.087504 3.394350 9.616396 8.383704 5.182198 2.996261 6.651448 5.147556 1.788331 0.000000 3.573921 6.791869 7.773828 7.418285 4.608076 3.893545 9.275234 8.210570 2.078616 4.296065 5.127630 4.555633 6.213234 6.040808 5.569385 1.089997 2.658701 9.713388 8.898343 5.353170 4.344604 6.850297 6.105519 1.777309 1.767910 0.000000 2.805106 7.061979 7.751389 6.912193 2.524929 4.130117 8.905276 8.680932 2.118755 3.571576 3.522233 4.781926 5.668809 4.716253 5.720401 3.394434 1.087461 8.896324 9.765070 2.961599 5.221403 5.144564 6.699806 3.728644 4.219321 3.643593 0.000000 3.018193 5.392408 6.287332 5.705603 3.451816 4.288709 7.525221 7.226933 2.144132 3.013430 2.966241 3.909760 4.551957 3.834173 4.606870 2.720681 1.095797 7.600869 8.201963 2.867417 4.438477 4.339672 5.506110 2.536599 3.727984 3.034047 1.788199 0.000000 3.574361 6.919446 7.958822 7.435276 3.886378 4.605755 9.246791 8.804583 2.078605 4.310876 4.539003 5.176777 6.239978 5.560689 6.096266 2.665148 1.089964 9.330512 9.683820 4.291746 5.420551 6.078936 6.923266 3.052999 3.644711 2.406830 1.767586 1.776937 0.000000 8.893840 3.165969 2.962960 3.798104 9.346383 9.820074 2.096922 4.276589 9.081365 7.240369 6.388402 7.057606 4.835086 5.107016 5.924582 9.006433 8.528741 1.090635 4.786823 6.878214 7.952758 4.570540 6.072933 8.015353 9.636278 9.549566 8.844975 7.456411 9.119665 0.000000 8.040732 3.760525 2.920808 2.912882 8.321948 8.978518 2.098050 4.274227 8.513115 6.355650 5.366032 6.311579 3.937205 4.022472 5.217155 8.666512 8.030192 1.091083 5.235771 5.803463 7.294978 3.328144 5.530883 7.772712 9.245438 9.351038 8.184105 7.033952 8.784867 1.794401 0.000000 9.654247 4.517739 3.533227 4.046923 10.026756 10.489677 2.037836 4.494099 10.113026 7.918763 7.044254 7.673909 5.313591 5.669679 6.435246 10.122574 9.681185 1.087446 5.069396 7.555294 8.572547 5.073587 6.493477 9.161636 10.649083 10.789278 9.904928 8.657410 10.393722 1.787494 1.787421 0.000000 8.452688 3.169782 2.948982 4.284399 9.562214 8.704164 3.776188 2.098084 8.554875 6.942115 7.054746 5.911154 4.928748 6.133201 4.780289 7.765544 8.708904 5.008815 1.090688 8.025066 6.182246 6.519776 4.075847 6.712307 7.938338 8.316379 9.465815 7.820206 9.198295 4.986231 5.642312 5.611051 0.000000 9.450637 3.841833 2.937249 4.299106 10.407283 9.777994 2.942273 2.099076 9.749555 7.786422 7.668825 6.839270 5.352648 6.524405 5.529803 9.144044 9.815503 4.207633 1.090770 8.600199 7.260674 6.689000 4.873123 8.092073 9.350287 9.774542 10.446384 8.871236 10.404356 4.374335 5.019223 4.499824 1.794747 0.000000 8.927438 4.522154 3.533122 4.494716 10.015442 8.993700 4.072206 2.037822 9.322642 7.371337 7.556702 6.206626 5.257768 6.598191 5.000193 8.605132 9.655903 5.496466 1.087484 8.586188 6.395090 7.020116 4.091367 7.625207 8.609171 9.297225 10.341617 8.835134 10.269390 5.793171 6.094388 5.891406 1.786620 1.787533 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8061,-.044,-.5065;-2.5886,.2732,1.8634;-3.1582,.0541,.0183;-2.0706,-.6378,-.9773;4.4313,-1.3525,-.7506;4.2407,1.109,-1.3093;-4.4396,-.8619,-.2626;-3.5185,1.3731,-.8109;4.1094,.3459,1.1062;2.0344,-.2243,-.7008;1.448,-1.4648,-.4467;1.2711,.8964,-1.0307;-.6903,-.4671,-.8602;.0654,-1.5844,-.5261;-.1109,.7716,-1.1159;3.5549,1.6524,1.5202;3.7627,-.7287,2.0606;-4.5693,-2.1869,.3293;-4.4568,2.3623,-.2947;2.0545,-2.3241,-.1931;1.7438,1.8493,-1.2284;-.4287,-2.5283,-.3354;-.7307,1.619,-1.3794;2.4628,1.6241,1.6067;3.8522,2.4296,.8199;3.9787,1.885,2.4971;4.1989,-1.6729,1.7431;2.6787,-.8378,2.1783;4.1941,-.4537,3.023;-4.6294,-2.1053,1.4152;-3.7239,-2.8113,.0363;-5.4949,-2.5946,-.0703;-4.0759,2.7882,.6343;-5.4342,1.9044,-.1371;-4.5195,3.1302,-1.0622; 0.6500080 0.1295875 0.1278073 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= 909 RedAO= T EigKep= 1.05D-06 NBF= 909 NBsUse= 907 1.00D-06 EigRej= 8.07D-07 NBFU= 907 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= 1011 1011 1011 1011 1011 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.67121066322 -1959.80855594972 -0.137345286500 -1959.80346157362 0.005094376101 -1959.81309008251 -0.009628508898 -1959.81326065336 -0.000170570843 -1959.81328603887 -0.000025385515 -1959.81328860747 -0.000002568603 -1959.81328875199 -0.000000144511 -1959.81328877491 -0.000000022928 -1959.81328877576 -0.000000000843 -1959.81328877585 -0.000000000098 -1959.81328877584 0.000000000011 -1959.81328878 12 1.954231461872e+03 -8.633850727338e+03 2.716379535385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413466983 LenY= 1412419431 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. PT12420.200S 2024-09-19T13:32:09.000 -89.05899 -88.81604 -77.20109 -19.18189 -19.16881 -19.16868 -19.13369 -19.13365 -14.35923 -10.26185 -10.22441 -10.22398 -10.21956 -10.20275 -10.20271 -10.19663 -10.19659 -10.19367 -10.19292 -8.11478 -7.90355 -6.67735 -6.07786 -6.07744 -6.07681 -5.86700 -5.86080 -5.86072 -4.84035 -4.83960 -4.83782 -1.12211 -1.10987 -1.06165 -1.04545 -1.01627 -0.94121 -0.88524 -0.79167 -0.77627 -0.75566 -0.71982 -0.71141 -0.70821 -0.70322 -0.65668 -0.64145 -0.60181 -0.58149 -0.54988 -0.53795 -0.52841 -0.51833 -0.50398 -0.49051 -0.48394 -0.47148 -0.46958 -0.46598 -0.46347 -0.45903 -0.45122 -0.44948 -0.44664 -0.42146 -0.41455 -0.41009 -0.40225 -0.39293 -0.38349 -0.38159 -0.36529 -0.36416 -0.35558 -0.34811 -0.34438 -0.33470 -0.33059 -0.32728 -0.32632 -0.28489 -0.28143 -0.26579 -0.26032 -0.25732 -0.05183 -0.03737 -0.00404 0.00763 0.01451 0.01720 0.02057 0.02423 0.02679 0.02775 0.03316 0.03597 0.04091 0.04510 0.04822 0.05356 0.05602 0.05945 0.06429 0.06660 0.06874 0.07043 0.07272 0.07633 0.07892 0.08066 0.08457 0.08594 0.09029 0.09627 0.09815 0.10152 0.10525 0.10825 0.11148 0.11314 0.11913 0.11993 0.12531 0.13005 0.13088 0.13455 0.13597 0.13779 0.14089 0.14790 0.15286 0.15387 0.15792 0.16112 0.16594 0.16751 0.17461 0.17769 0.17985 0.18241 0.18836 0.18963 0.19177 0.19488 0.19798 0.20215 0.20413 0.20662 0.20745 0.21529 0.21928 0.22003 0.22415 0.22488 0.22882 0.23072 0.23582 0.23876 0.24041 0.24202 0.25107 0.25243 0.25581 0.25837 0.26389 0.26604 0.26836 0.27028 0.27547 0.28004 0.28153 0.28838 0.29055 0.29520 0.29776 0.30054 0.30206 0.30525 0.30812 0.31218 0.31585 0.31684 0.31909 0.32231 0.32284 0.32897 0.33107 0.33467 0.33819 0.34244 0.34853 0.35025 0.35196 0.35658 0.36158 0.36611 0.36745 0.37607 0.37811 0.38309 0.38531 0.39138 0.39529 0.39916 0.40368 0.40976 0.41480 0.42304 0.42509 0.43013 0.43871 0.44098 0.44313 0.44511 0.44761 0.45573 0.45947 0.46103 0.46750 0.47140 0.47144 0.47741 0.48087 0.49233 0.49596 0.50020 0.50472 0.51087 0.51225 0.51672 0.52227 0.52315 0.53298 0.53761 0.54030 0.54293 0.55209 0.55982 0.56029 0.56154 0.56487 0.57000 0.57091 0.57396 0.58094 0.58890 0.59320 0.59741 0.60744 0.61055 0.61708 0.61969 0.62728 0.62816 0.63401 0.63496 0.63752 0.64957 0.65320 0.65846 0.66610 0.66761 0.67346 0.67600 0.68311 0.68527 0.69402 0.69712 0.70598 0.70856 0.71624 0.71926 0.72967 0.73536 0.73753 0.74637 0.74794 0.75422 0.75547 0.75964 0.76224 0.76533 0.78009 0.78168 0.78606 0.79437 0.80301 0.80826 0.81291 0.81586 0.82438 0.83105 0.83355 0.84343 0.84632 0.85184 0.85402 0.85852 0.86454 0.87515 0.87600 0.88073 0.89233 0.90722 0.90947 0.91962 0.92762 0.93657 0.93687 0.94151 0.94670 0.95356 0.95837 0.96076 0.96816 0.97304 0.97919 0.98803 0.99031 0.99747 1.00623 1.00784 1.00933 1.01832 1.02786 1.02956 1.03333 1.04138 1.04523 1.05484 1.05903 1.06405 1.06650 1.06983 1.07727 1.08409 1.09088 1.09797 1.10246 1.11058 1.11323 1.11641 1.11995 1.12513 1.12880 1.13426 1.13635 1.14050 1.14742 1.15126 1.15303 1.16131 1.16589 1.16861 1.17538 1.17733 1.18200 1.18466 1.19211 1.19723 1.20947 1.21216 1.21662 1.22025 1.22415 1.22710 1.22837 1.23205 1.23901 1.24318 1.24726 1.25348 1.25433 1.25923 1.26295 1.26962 1.27396 1.28245 1.28650 1.28758 1.29623 1.30055 1.30725 1.31066 1.31639 1.31863 1.32982 1.33790 1.34077 1.34527 1.35440 1.35890 1.36191 1.36366 1.37185 1.37717 1.38029 1.38761 1.39177 1.39738 1.40830 1.41616 1.42101 1.42729 1.43109 1.43823 1.44086 1.44208 1.45260 1.45654 1.45982 1.47365 1.48092 1.49006 1.49179 1.50239 1.50900 1.51934 1.52579 1.52922 1.53531 1.53672 1.55192 1.55458 1.56966 1.57863 1.59436 1.60629 1.61312 1.61824 1.62752 1.64153 1.65488 1.66119 1.67760 1.68208 1.68628 1.70239 1.71189 1.73040 1.73267 1.74141 1.75632 1.76401 1.77724 1.80359 1.81116 1.81610 1.81807 1.82474 1.83154 1.84236 1.85273 1.86401 1.86840 1.88363 1.89610 1.90336 1.90767 1.91245 1.92141 1.93423 1.93755 1.95023 1.95408 1.96275 1.96396 1.97302 1.97506 1.98784 2.00223 2.01328 2.02345 2.03624 2.04211 2.05066 2.05849 2.07207 2.07839 2.08578 2.09301 2.09727 2.09858 2.10424 2.10656 2.12006 2.13110 2.15217 2.16306 2.17079 2.17934 2.18429 2.19630 2.21052 2.21844 2.22784 2.24023 2.25253 2.25919 2.26809 2.27512 2.29923 2.30092 2.31124 2.31504 2.33801 2.34902 2.36557 2.37373 2.40966 2.41092 2.42360 2.43920 2.44516 2.45971 2.47387 2.47633 2.48111 2.49197 2.50124 2.54972 2.55429 2.56014 2.56492 2.61270 2.66406 2.66889 2.68629 2.69464 2.71340 2.73660 2.74933 2.77492 2.78873 2.79412 2.79866 2.80353 2.81307 2.81815 2.82719 2.84058 2.84430 2.85367 2.86734 2.87537 2.89618 2.90971 2.91733 2.92256 2.92619 2.93405 2.93989 2.94058 2.95426 2.96458 2.96796 2.98317 2.99357 3.00376 3.02121 3.02869 3.03216 3.03993 3.04239 3.05370 3.06694 3.07151 3.09149 3.10384 3.11581 3.14463 3.16620 3.18590 3.19301 3.20847 3.21347 3.24791 3.25347 3.25806 3.27130 3.27601 3.29289 3.29909 3.30178 3.30898 3.31398 3.32181 3.33500 3.33786 3.34196 3.35031 3.36879 3.37607 3.38667 3.39551 3.41355 3.41641 3.45207 3.46494 3.47860 3.48862 3.49852 3.50831 3.51447 3.51798 3.53141 3.53677 3.55011 3.55128 3.56268 3.56662 3.57317 3.58292 3.58514 3.59022 3.60342 3.60621 3.61096 3.62050 3.62710 3.62909 3.64589 3.65888 3.66525 3.66905 3.68081 3.69924 3.70638 3.71270 3.73747 3.74274 3.75262 3.76864 3.78143 3.78481 3.79602 3.80033 3.80297 3.80864 3.83966 3.84400 3.85214 3.85754 3.86567 3.91350 3.93823 3.94067 3.94925 3.98644 4.01783 4.06416 4.07413 4.11151 4.12953 4.15642 4.16350 4.17940 4.18001 4.21387 4.22370 4.23531 4.24672 4.25808 4.26656 4.26964 4.28156 4.28696 4.29068 4.29860 4.30938 4.32522 4.33036 4.33814 4.35052 4.35618 4.37328 4.37512 4.37890 4.40217 4.40618 4.41491 4.42742 4.43919 4.44589 4.44956 4.45607 4.46196 4.46937 4.47335 4.48822 4.50114 4.50712 4.52936 4.53560 4.54161 4.54607 4.55403 4.57795 4.59322 4.60782 4.61381 4.63325 4.70184 4.71518 4.72064 4.72722 4.74388 4.74822 4.76844 4.77570 4.79495 4.81781 4.83258 4.84054 4.85549 4.86294 4.87081 4.95334 4.95546 4.98450 5.02018 5.03227 5.03358 5.03952 5.04919 5.06497 5.07585 5.08234 5.09855 5.10152 5.12241 5.14113 5.16409 5.18862 5.19653 5.19872 5.20965 5.22296 5.22646 5.24147 5.25596 5.26645 5.27776 5.30333 5.35160 5.36066 5.36933 5.37622 5.40880 5.41423 5.43727 5.45105 5.47321 5.49694 5.52961 5.53326 5.54323 5.57485 5.59822 5.60921 5.62993 5.66330 5.67365 5.68191 5.71656 5.74645 5.74928 5.77336 5.77659 5.79887 5.80801 5.81358 5.81892 5.82076 5.82714 5.83699 5.86496 5.86865 5.90917 5.92386 5.92941 5.93741 5.96507 5.98979 6.04690 6.19186 6.25517 6.31288 6.34106 6.36612 6.42408 6.47891 6.61699 6.68775 6.72504 7.09052 7.13290 7.15870 7.19078 7.24301 7.24564 7.26565 7.27151 7.27879 7.30615 7.32830 7.33289 7.33601 7.34027 7.34261 7.36425 7.37172 7.41657 7.44794 7.46447 7.48417 7.55988 7.60033 7.61726 7.66305 7.78919 7.84932 7.87889 7.89037 7.91562 7.91913 7.92227 7.92323 7.93214 7.93982 7.96891 7.97086 7.99347 8.00199 8.07113 8.10397 8.11283 8.11777 8.14893 8.16987 8.25820 8.27791 8.29235 8.40485 8.45864 8.61293 9.15456 9.36805 10.43915 10.50406 10.61647 10.93252 11.18997 14.23510 14.24207 14.28773 14.34605 14.35920 14.37062 14.37142 14.38799 14.38998 14.39248 14.40982 14.41683 14.43689 14.45308 14.46604 14.46752 14.47882 14.49814 14.51061 14.58256 14.66051 14.67523 14.76993 14.77760 14.78818 14.87634 14.89357 15.01106 17.52286 17.53379 17.76823 17.87637 17.94685 18.28954 23.94386 24.25566 24.26437 24.32657 24.33792 24.94710 24.96315 25.36622 25.41093 25.79782 35.84299 50.08668 50.12902 50.13975 50.16547 50.21249 164.36573 189.34916 190.17620 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 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 1.069921 -0.652969 0.931037 -0.755700 -0.649301 -0.649090 -0.590256 -0.489208 -0.556467 -0.157410 -0.140402 0.042455 0.553727 -0.289430 0.004819 -0.156078 -0.159701 -0.087512 -0.107310 0.169769 0.170601 0.170193 0.178652 0.192184 0.177249 0.163523 0.177728 0.191443 0.163189 0.185197 0.189346 0.170381 0.186437 0.183434 0.169546 -0.00000 -8.3973 0.1925 4.0927 9.3435 -152.6498 -116.0771 -140.2745 4.1185 26.0138 -2.8502 -16.3160 20.2567 -3.9407 4.1185 26.0138 -2.8502 -343.6518 1.5030 10.2425 -70.8029 16.2667 99.7239 24.3902 3.0495 3.7000 14.9540 -9228.4697 -1125.1129 -1089.7998 70.2780 424.2160 16.8054 -24.4934 142.0040 -2.1753 -1439.7002 -1695.9684 -393.5032 -30.3225 65.9901 1.0462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Famphur CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1959.8132888 RMSD=5.465e-09 Dipole=3.3150352,0.0173569,1.5885165 Quadrupole=-12.3208814,15.2442236,-2.9233422,1.6777593,-19.482434,0.6726825 PG=C01 [X(C10H16N1O5P1S2)] 0 -3.8294468093 0.1621816389 -0.4514016226 0 2.5773143836 -0.0491899774 1.897650211 0 3.1356031344 -0.0292691044 0.0362959373 0 2.0538855363 0.5815673679 -1.0171898238 0 -4.4300107223 1.4523620626 -0.8223117635 0 -4.294166362 -1.0564168206 -1.130873846 0 4.4329463376 0.8265668613 -0.343788315 0 3.4619722277 -1.4323766799 -0.6578436709 0 -4.1269476903 -0.0566638415 1.1943794924 0 -2.0561901581 0.2845840658 -0.6741551404 0 -1.4425087797 1.5318305086 -0.5503351077 0 -1.318675387 -0.8794572211 -0.8940774049 0 0.6714662418 0.4526581793 -0.8746365055 0 -0.0585183526 1.6136144012 -0.6502491269 0 0.0648071697 -0.7930220456 -1.0002230705 0 -3.5956661694 -1.3262266047 1.7345970687 0 -3.7504038642 1.1010672971 2.0331240411 0 4.5945704762 2.2015035663 0.1104241681 0 4.3843396553 -2.3841130757 -0.0503934274 0 -2.02932462 2.424867775 -0.3808711665 0 -1.81227469 -1.8372621787 -0.9915675224 0 0.4562495224 2.5613368087 -0.5589494516 0 0.6650621311 -1.6755073647 -1.1808617644 0 -2.5025208914 -1.312356703 1.8108728401 0 -3.9145795067 -2.1635473523 1.1182744718 0 -4.0158199138 -1.4501762466 2.7326960682 0 -4.1699830638 2.0174669342 1.6247900639 0 -2.6634792712 1.198634572 2.1323497452 0 -4.1791954919 0.9337167904 3.0211289073 0 4.662197747 2.228524701 1.1986248692 0 3.7595450506 2.8108318554 -0.238737684 0 5.5248349716 2.5471659276 -0.3341702612 0 4.0027034439 -2.7060023731 0.9193189592 0 5.3720839228 -1.9332836408 0.0539757382 0 4.4248679935 -3.2266213334 -0.7368038325