Gaussian 16 GINC-BELVIS16 ALCAMI Optimization Ethion CONF75 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 101 101 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C9H22O4P2S4)] C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 362.3014219999999 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6984,-1.3033,.9005;.3975,1.557,.6972;-3.6281,.3212,1.4691;3.3023,-.1021,1.3544;-2.5614,-.6391,.1915;2.2453,.8324,.0418;-2.2839,.226,-1.1163;-3.1357,-2.0039,-.4081;1.8303,.0096,-1.2608;2.8861,2.1475,-.6031;-.1389,.1893,1.7567;-1.5801,-.2938,-2.2683;-4.0011,-2.9027,.3187;2.7895,-.7704,-2.0103;3.7788,3.0266,.115;-1.0583,.8692,-3.0689;-3.2456,-3.7767,1.2875;2.0773,-1.9549,-2.6077;3.0742,3.8598,1.1564;-.9407,.5803,2.3845;.6795,-.1148,2.4106;-.7629,-.9412,-1.945;-2.2746,-.8939,-2.8572;-4.7737,-2.3242,.828;-4.4821,-3.5026,-.4516;3.2165,-.1296,-2.7829;3.5981,-1.0977,-1.3534;4.5802,2.4352,.5609;4.2153,3.6591,-.6557;-.5312,.4886,-3.9438;-1.8682,1.5078,-3.4211;-.3614,1.4763,-2.4928;-3.937,-4.5062,1.7103;-2.4437,-4.3254,.7936;-2.8228,-3.206,2.114;2.7885,-2.542,-3.189;1.6622,-2.5999,-1.8332;1.2732,-1.6473,-3.2771;2.2452,4.4239,.7293;2.6978,3.2574,1.9829;3.7865,4.575,1.5686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490550/Gau-4105203.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490550/" 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 Ethion CONF75 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1011 1.8095 2.0902 1.8113 1.9216 1.9271 1.5924 1.5974 1.5956 1.5988 1.4466 1.444 1.4458 1.444 1.0908 1.0907 1.5053 1.0915 1.0905 1.5078 1.0913 1.0884 1.5057 1.0908 1.092 1.5084 1.0913 1.0884 1.09 1.0899 1.0891 1.0904 1.09 1.0897 1.0901 1.0901 1.0905 1.0899 1.0898 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 99.9689 100.5711 115.2014 107.1204 100.0977 111.7947 118.4883 102.6233 116.0678 101.817 101.2826 116.6611 116.9852 101.4871 122.926 123.9412 121.9274 123.2267 115.9502 109.9173 106.6024 106.4804 109.8157 107.8467 108.3364 109.9746 108.5357 110.8707 111.0156 108.0804 112.5773 109.2221 104.5797 111.2327 110.8993 108.0342 108.4408 108.0595 109.9494 111.4825 110.6789 108.1914 113.0054 109.1074 104.4572 111.1123 110.8035 108.0461 108.9505 111.5341 111.7867 107.7315 108.0455 108.6509 108.6157 111.6693 112.2199 107.7865 107.5996 108.7732 109.0712 111.3278 111.7432 107.9756 107.7929 108.7961 111.7571 112.3137 108.5577 108.6941 107.7859 107.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -45.1082 79.944 -173.37 -73.6512 47.1395 163.7666 -39.3562 88.4283 -167.141 -74.1622 163.2177 46.7101 57.0495 -175.8645 -47.8418 94.6991 -31.3679 -155.0396 -175.1788 -47.7763 80.5515 95.0606 -32.1272 -160.2468 -159.4338 -38.1149 79.9291 -79.4377 44.6421 160.0755 148.34 -90.6779 27.2061 -72.9714 51.169 166.5022 -179.6323 -60.8383 61.0298 59.6032 178.3972 -59.7347 -60.5484 58.2456 -179.8863 -173.2949 -54.5649 67.8728 63.7438 -177.5262 -55.0885 -56.5133 62.2167 -175.3456 179.0951 -61.8582 60.0191 60.2521 179.2988 -58.8239 -60.2222 58.8246 -179.2982 -54.6337 67.8342 -173.3788 -177.6687 -55.2007 63.5863 62.2036 -175.3285 -56.5415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 944 617 2736.3210271255 41 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= 598 RedAO= T EigKep= 8.97D-06 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 91 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00335 0.00387 0.00404 0.00503 0.00562 0.00581 0.00666 0.00732 0.00893 0.00989 0.01282 0.01459 0.01647 0.03175 0.04667 0.05104 0.05163 0.05350 0.05439 0.05557 0.05650 0.05671 0.05769 0.05833 0.05857 0.05910 0.05978 0.05992 0.06057 0.06203 0.07037 0.07195 0.08527 0.10957 0.11396 0.11738 0.11848 0.12242 0.12559 0.12933 0.13159 0.13222 0.13545 0.13751 0.14017 0.14159 0.14644 0.14938 0.15047 0.15322 0.15729 0.15823 0.15893 0.15961 0.15998 0.16072 0.16182 0.16268 0.16331 0.16732 0.16924 0.18488 0.19305 0.20051 0.20679 0.21237 0.21798 0.22270 0.22990 0.23442 0.24696 0.25201 0.25534 0.25834 0.26906 0.27407 0.28874 0.29986 0.31944 0.32405 0.32569 0.33633 0.34267 0.34437 0.34466 0.34621 0.34664 0.34700 0.34734 0.34770 0.34781 0.34805 0.34810 0.34816 0.34834 0.34875 0.34896 0.34953 0.35036 0.35039 0.35115 0.35330 0.35426 0.35860 0.37429 0.38414 0.39973 0.40229 0.40803 0.44141 0.44416 0.46420 0.47449 0.51890 0.54020 0.88638 -8.47687381e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4.03933 3.46736 4.01873 3.47062 3.68660 3.69531 3.02930 3.04132 3.03693 3.04674 2.78349 2.77886 2.78087 2.77630 2.06071 2.05895 2.85195 2.05983 2.06191 2.85764 2.06244 2.05768 2.85268 2.06361 2.06274 2.85898 2.06265 2.05810 2.06441 2.06470 2.06344 2.06698 2.06458 2.06327 2.06635 2.06362 2.06294 2.06454 2.06335 2.06694 1.76056 1.76937 2.02518 1.87563 1.74877 1.93912 2.06320 1.78584 2.03678 1.77183 1.78208 2.03198 2.03668 1.75984 2.16074 2.18538 2.10680 2.17836 2.06485 1.91599 1.83780 1.83354 1.90932 1.89873 1.86950 1.89443 1.87678 1.94841 1.95890 1.91288 1.95602 1.88937 1.80307 1.95639 1.94980 1.90199 1.87328 1.89353 1.88235 1.95109 1.95294 1.90820 1.95874 1.88991 1.80280 1.95575 1.94885 1.90058 1.90294 1.93373 1.93448 1.89327 1.89330 1.90521 1.89582 1.93478 1.94929 1.89194 1.88770 1.90287 1.90041 1.93570 1.93638 1.89354 1.89472 1.90216 1.93513 1.94910 1.89559 1.90154 1.89310 1.88799 -0.83559 1.34631 -3.07823 -1.28382 0.81888 2.86005 -0.60629 1.62163 -2.84855 -1.22028 2.91827 0.88261 0.95696 -3.09352 -0.87550 1.66425 -0.55327 -2.68904 -3.10072 -0.86970 1.35186 1.68289 -0.55942 -2.77788 -2.93053 -0.82432 1.24373 -1.37558 0.79092 2.80605 -2.99075 -0.87968 1.18541 -1.35909 0.80880 2.82244 -3.09649 -1.01409 1.10379 1.11513 -3.08565 -0.96777 -1.04048 1.04193 -3.12337 -3.02305 -0.94610 1.17967 1.13150 -3.07474 -0.94897 -1.00902 1.06792 -3.08949 -3.12393 -1.04158 1.07505 1.08490 -3.11595 -0.99931 -1.06214 1.02020 3.13684 -0.94867 1.17551 -3.02711 -3.07953 -0.95535 1.12522 1.06613 -3.09287 -1.01231 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00018 -0.00016 -0.00015 -0.00006 -0.00005 -0.00004 -0.00010 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 0.00005 0.00007 0.00009 0.00011 0.00013 0.00010 0.00010 0.00014 0.00010 -0.00012 -0.00011 -0.00012 -0.00024 -0.00025 -0.00026 -0.00005 -0.00002 -0.00001 0.00024 0.00022 0.00022 0.00021 0.00019 0.00019 0.00023 0.00021 0.00022 0.00003 0.00001 0.00004 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00013 -0.00013 -0.00011 -0.00014 -0.00014 -0.00012 -0.00013 -0.00013 -0.00011 -0.00010 -0.00009 -0.00010 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00013 4.03929 3.46733 4.01872 3.47064 3.68660 3.69532 3.02926 3.04133 3.03699 3.04673 2.78347 2.77888 2.78089 2.77633 2.06071 2.05895 2.85194 2.05984 2.06191 2.85764 2.06243 2.05768 2.85268 2.06361 2.06274 2.85898 2.06265 2.05810 2.06441 2.06470 2.06344 2.06698 2.06458 2.06327 2.06634 2.06362 2.06294 2.06454 2.06335 2.06694 1.76059 1.76940 2.02522 1.87563 1.74873 1.93911 2.06321 1.78583 2.03678 1.77184 1.78203 2.03199 2.03669 1.75985 2.16076 2.18539 2.10682 2.17837 2.06487 1.91599 1.83780 1.83352 1.90932 1.89873 1.86954 1.89442 1.87677 1.94843 1.95889 1.91286 1.95603 1.88938 1.80305 1.95639 1.94981 1.90199 1.87329 1.89353 1.88234 1.95107 1.95295 1.90819 1.95873 1.88991 1.80279 1.95578 1.94883 1.90060 1.90293 1.93371 1.93451 1.89327 1.89331 1.90521 1.89580 1.93479 1.94930 1.89192 1.88770 1.90288 1.90040 1.93573 1.93638 1.89353 1.89471 1.90216 1.93513 1.94912 1.89559 1.90154 1.89309 1.88797 -0.83560 1.34631 -3.07826 -1.28381 0.81889 2.86005 -0.60647 1.62147 -2.84870 -1.22034 2.91821 0.88257 0.95685 -3.09358 -0.87556 1.66418 -0.55337 -2.68913 -3.10067 -0.86963 1.35195 1.68300 -0.55929 -2.77778 -2.93043 -0.82419 1.24383 -1.37570 0.79081 2.80594 -2.99099 -0.87993 1.18516 -1.35914 0.80878 2.82243 -3.09626 -1.01387 1.10401 1.11534 -3.08546 -0.96758 -1.04024 1.04214 -3.12316 -3.02301 -0.94609 1.17971 1.13152 -3.07474 -0.94894 -1.00901 1.06791 -3.08947 -3.12406 -1.04172 1.07494 1.08476 -3.11608 -0.99943 -1.06227 1.02007 3.13673 -0.94878 1.17543 -3.02720 -3.07965 -0.95545 1.12511 1.06599 -3.09300 -1.01244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001308 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.782556e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1375 1.8348 2.1266 1.8366 1.9509 1.9555 1.603 1.6094 1.6071 1.6123 1.473 1.4705 1.4716 1.4692 1.0905 1.0896 1.5092 1.09 1.0911 1.5122 1.0914 1.0889 1.5096 1.092 1.0916 1.5129 1.0915 1.0891 1.0924 1.0926 1.0919 1.0938 1.0925 1.0918 1.0935 1.092 1.0917 1.0925 1.0919 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.8728 101.3777 116.0342 107.4659 100.1969 111.1031 118.2124 102.3211 116.6986 101.5186 102.1059 116.4237 116.6933 100.8312 123.8011 125.2132 120.7109 124.811 118.307 109.7783 105.2982 105.054 109.3958 108.7894 107.1145 108.5426 107.5316 111.6356 112.2369 109.6 112.0717 108.253 103.3082 112.0929 111.7156 108.9757 107.3309 108.4913 107.8508 111.7892 111.895 109.3315 112.2273 108.284 103.2929 112.056 111.661 108.8954 109.0306 110.7944 110.8377 108.4765 108.4779 109.1606 108.6223 110.8546 111.6862 108.4 108.1571 109.0264 108.8853 110.9075 110.9464 108.492 108.5594 108.9857 110.875 111.6752 108.6092 108.9501 108.4664 108.1738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -47.8756 77.1378 -176.3696 -73.5576 46.9185 163.8689 -34.7378 92.9127 -163.2096 -69.9169 167.2043 50.5698 54.8296 -177.2454 -50.1627 95.3543 -31.6998 -154.0707 -177.6581 -49.8301 77.4557 96.4227 -32.0525 -159.1608 -167.9069 -47.2303 71.2604 -78.8147 45.3164 160.7749 -171.3574 -50.4017 67.9191 -77.8703 46.341 161.7141 -177.416 -58.1029 63.2426 63.8922 -176.7947 -55.4491 -59.6149 59.6983 -178.9562 -173.2077 -54.2077 67.5902 64.8302 -176.1697 -54.3718 -57.8128 61.1873 -177.0148 -178.9878 -59.6783 61.596 62.1599 -178.5306 -57.2563 -60.8563 58.4532 179.7275 -54.3549 67.352 -173.4404 -176.4442 -54.7373 64.4703 61.0846 -177.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0547036958 PCM SMD-Coulomb. 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2769,-.5999,-1.1488;1.0654,-1.2284,.8647;-3.3285,-1.8291,1.3642;2.7252,-.7536,-2.1524;-2.6277,-.2437,.4691;2.3983,-.0921,-.3415;-1.8879,.7265,1.5088;-3.672,.7508,-.2454;1.7642,1.3797,-.2213;3.6844,.0526,.6199;-.1397,-1.8222,-.3876;-1.3074,2.0299,1.1429;-4.9395,.3434,-.8698;2.3484,2.5121,-.9575;4.8699,-.8138,.5709;-.4578,2.48,2.3062;-4.7303,-.253,-2.2436;1.6671,3.7667,-.4672;4.6294,-2.1509,1.2366;-.7162,-2.5969,.1191;.3974,-2.2733,-1.2213;-.7142,1.9032,.2373;-2.1341,2.7143,.9461;-5.4462,-.3485,-.1948;-5.5061,1.272,-.9158;3.4232,2.5328,-.7652;2.175,2.3442,-2.0221;5.1708,-.9237,-.4726;5.6264,-.2331,1.0969;-.0476,3.4684,2.0862;-1.0545,2.5481,3.2189;.372,1.7898,2.4711;-5.7081,-.4225,-2.7034;-4.1628,.4289,-2.8813;-4.2077,-1.2103,-2.1925;2.0705,4.6246,-1.0122;.5904,3.7197,-.6432;1.8465,3.9169,.5991;4.2693,-2.0174,2.2594;3.907,-2.7534,.6821;5.5754,-2.6988,1.2711; 0.3572712 0.1367022 0.1275094 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= 606 606 606 606 606 MxSgAt= 41 MxSgA2= 41. 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= 598 RedAO= T EigKep= 1.04D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 603 599 600 603 603 MxSgAt= 41 MxSgA2= 41. 1 7.15270620e-01 1.98262344e+00 -2.20357042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 15 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005305997 -0.012850730 0.002586713 -0.005248264 0.011952299 0.000469427 -0.010316839 0.008558564 0.008903989 0.009539281 -0.007712262 0.009936687 0.003445009 -0.001148167 -0.000493011 -0.005161720 0.000385696 -0.002734836 -0.004315405 0.005730766 -0.000601555 0.001030318 0.000033496 -0.008238579 -0.006213152 0.000651486 -0.001097186 0.000061403 0.001067711 -0.007854796 0.000296453 0.000639803 0.007455092 0.006269041 -0.004459067 -0.010255939 -0.008685106 -0.008379613 0.003727432 0.008041695 -0.005301133 -0.006584484 0.008790400 0.008280235 0.003296410 0.001548893 0.002811834 -0.001961197 0.001252369 -0.002394471 0.003213123 -0.002005749 -0.002606219 -0.001780451 -0.001041077 0.002497137 0.003394180 0.000168805 0.000773947 -0.000496388 -0.000204230 -0.000558591 -0.000508428 0.000491181 0.000604808 0.001848360 -0.002170645 -0.000479340 0.000851264 -0.000103230 0.001183466 -0.000185824 0.000348785 0.000120526 -0.001683325 -0.000398620 0.001809331 -0.000392095 -0.000414443 0.000359219 0.001146528 0.000121605 -0.001388529 -0.000228683 -0.000354031 -0.000114843 -0.001675185 0.001280682 -0.001305579 -0.001755517 -0.002355231 0.000713244 0.000237415 0.001082698 -0.000011169 0.002111647 -0.001952509 -0.001459827 0.000736012 0.001381349 -0.000017811 -0.001797091 0.000557617 0.001311146 0.000597615 0.001928282 -0.001030963 -0.001283399 -0.000757344 -0.000073871 0.001833543 -0.001355022 0.001661705 -0.000179345 -0.001434571 0.000071700 -0.001741043 -0.000512499 -0.001319895 0.000515207 0.002057823 0.001393960 0.000667711 0.012850730 0.004006745 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2933.11915061337 -2933.11915221008 -0.000001596712 -2933.11915217839 0.000000031697 -2933.11915224227 -0.000000063885 -2933.11915224284 -0.000000000567 -2933.11915224281 0.000000000029 -2933.11915224302 -0.000000000209 -2933.11915224291 0.000000000109 -2933.11915224 8 2.927034653787e+03 -1.233840125095e+04 3.783632617758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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) PT537725.500S 2024-09-20T04:13:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.930309 0.953127 0.026255 -0.060696 -1.083726 -0.878425 0.017206 -0.032254 0.048315 0.011808 -1.201849 -0.092434 -0.133957 -0.209967 -0.247812 -0.656613 -0.533844 -0.558760 -0.520662 0.288839 0.290272 0.181368 0.204964 0.197543 0.187570 0.202973 0.210581 0.198996 0.191816 0.174724 0.167206 0.185865 0.169335 0.168097 0.180432 0.170391 0.165361 0.164693 0.169461 0.186051 0.167439 -0.00000 -88.87126 -88.86983 -88.81912 -88.81899 -77.19878 -77.19799 -19.16654 -19.16558 -19.16436 -19.16281 -10.24621 -10.23358 -10.23199 -10.23049 -10.22867 -10.16076 -10.16024 -10.15966 -10.15854 -7.95793 -7.95650 -7.90701 -7.90687 -6.68083 -6.68019 -5.92154 -5.92002 -5.91823 -5.91677 -5.91168 -5.91037 -5.87150 -5.87121 -5.86375 -5.86364 -5.86338 -5.86336 -4.84319 -4.84231 -4.84220 -4.84151 -4.84110 -4.84069 -1.08556 -1.08449 -1.04316 -1.04232 -0.83637 -0.79810 -0.78461 -0.76332 -0.76126 -0.75093 -0.73297 -0.71899 -0.66742 -0.65210 -0.63322 -0.63176 -0.62473 -0.56859 -0.56023 -0.52653 -0.52438 -0.51022 -0.49381 -0.48551 -0.48026 -0.47268 -0.46925 -0.45806 -0.44807 -0.44143 -0.42888 -0.42494 -0.41724 -0.41126 -0.40309 -0.39709 -0.39225 -0.38833 -0.38396 -0.37977 -0.37836 -0.37565 -0.36483 -0.35947 -0.35215 -0.34322 -0.34060 -0.33891 -0.32279 -0.32003 -0.31665 -0.31161 -0.28359 -0.27173 -0.26223 -0.25780 -0.25245 -0.24909 -0.03996 -0.02033 -0.01062 0.00086 0.00509 0.01065 0.01212 0.01693 0.02119 0.02574 0.02647 0.02840 0.03183 0.03478 0.03677 0.04403 0.04780 0.04902 0.05116 0.05468 0.05617 0.06004 0.06509 0.06583 0.07034 0.07180 0.07451 0.07866 0.08071 0.08481 0.08597 0.08718 0.09117 0.09208 0.09425 0.09733 0.09891 0.10135 0.10369 0.10639 0.11353 0.11538 0.11809 0.12236 0.12446 0.12794 0.13047 0.13220 0.13368 0.13664 0.14525 0.14698 0.14905 0.15269 0.15496 0.15852 0.15935 0.16330 0.16503 0.16593 0.17037 0.17575 0.18028 0.18131 0.18646 0.18907 0.19219 0.19407 0.19693 0.20007 0.20159 0.20658 0.20894 0.21102 0.21172 0.21713 0.22146 0.22348 0.22716 0.22858 0.23577 0.23768 0.23861 0.24374 0.24693 0.25113 0.25205 0.25395 0.25797 0.26648 0.26849 0.27594 0.27965 0.28187 0.28348 0.28900 0.29609 0.29649 0.30266 0.30592 0.30831 0.31130 0.31159 0.31761 0.32179 0.32575 0.32779 0.33440 0.33692 0.34030 0.34449 0.35225 0.35342 0.35497 0.36016 0.36182 0.36565 0.36826 0.37548 0.37686 0.37770 0.38457 0.38818 0.38944 0.39562 0.40316 0.40746 0.41121 0.41468 0.42375 0.42723 0.42937 0.43479 0.44544 0.45641 0.46405 0.47075 0.47147 0.49136 0.49905 0.50527 0.51199 0.51919 0.52956 0.53743 0.54244 0.54787 0.55096 0.55746 0.56248 0.56555 0.57970 0.58586 0.59300 0.59492 0.61115 0.62239 0.62736 0.62888 0.63243 0.63504 0.64532 0.64962 0.65615 0.66183 0.66761 0.67863 0.68067 0.68881 0.69303 0.69448 0.69521 0.70047 0.70589 0.70729 0.71099 0.71413 0.72011 0.72027 0.73010 0.73426 0.74455 0.74465 0.74926 0.75035 0.75257 0.76002 0.76909 0.77430 0.77806 0.78877 0.79728 0.80095 0.81536 0.81857 0.83835 0.84134 0.84491 0.85322 0.86657 0.86722 0.87589 0.88235 0.89106 0.89862 0.90095 0.90248 0.91316 0.92605 0.93653 0.95135 0.95607 0.96801 0.97282 0.98372 0.98932 0.99417 1.00496 1.01240 1.01964 1.02276 1.03459 1.04546 1.05151 1.06068 1.07312 1.07680 1.08638 1.09866 1.11035 1.13308 1.14304 1.15355 1.16231 1.18773 1.19397 1.20357 1.21138 1.23467 1.24150 1.24697 1.25612 1.26077 1.26974 1.27476 1.27893 1.29813 1.30354 1.30673 1.31518 1.33519 1.35832 1.36363 1.39687 1.43143 1.43453 1.46157 1.47075 1.47381 1.48778 1.52961 1.53081 1.53639 1.53817 1.54555 1.55191 1.56128 1.56807 1.57568 1.57689 1.58029 1.58250 1.58763 1.59448 1.60955 1.62031 1.62299 1.62835 1.63241 1.63563 1.63878 1.64108 1.64986 1.65427 1.66394 1.66486 1.66770 1.67745 1.68009 1.68558 1.69856 1.70349 1.71256 1.72673 1.72892 1.74163 1.75407 1.76090 1.76828 1.77304 1.77521 1.78061 1.78977 1.79648 1.80335 1.80864 1.81976 1.82362 1.83596 1.84105 1.85442 1.85881 1.86648 1.87338 1.88068 1.88638 1.89697 1.91146 1.92464 1.94776 1.96222 1.96639 1.97857 1.98577 1.99118 2.01136 2.02883 2.03972 2.04595 2.06143 2.06745 2.08422 2.10324 2.11295 2.11599 2.12625 2.13766 2.14228 2.18275 2.18788 2.19064 2.19874 2.22128 2.27616 2.28311 2.28663 2.30209 2.32776 2.32915 2.34905 2.36566 2.46488 2.46731 2.47069 2.48857 2.49074 2.49222 2.49526 2.49993 2.50745 2.51345 2.52679 2.53402 2.54459 2.54992 2.57722 2.57879 2.58521 2.59192 2.60015 2.60511 2.61837 2.62273 2.63169 2.63380 2.63865 2.64667 2.64973 2.66099 2.67524 2.68818 2.70639 2.71311 2.72025 2.73674 2.75400 2.79037 2.79705 2.82469 2.83227 2.83581 2.84400 2.84826 2.85838 2.86996 2.87807 2.88155 2.89457 2.91224 2.92115 2.93326 2.93890 2.96125 2.97139 2.98316 3.02708 3.03572 3.06586 3.09055 3.09418 3.10380 3.10895 3.22753 3.23346 3.24798 3.27848 3.28454 3.31834 3.33540 3.43276 3.44441 3.69981 3.80682 3.80850 3.80883 3.81037 3.81763 3.81909 3.81997 3.83445 3.84287 3.84349 3.84436 3.84908 3.96099 3.97116 3.98812 3.99622 4.22391 4.22655 4.23768 4.24423 5.03778 5.03847 5.07196 5.08023 5.09418 5.10370 5.14043 5.21691 5.44069 5.44948 5.47525 5.48678 7.15581 7.19961 7.92455 7.94075 7.98304 7.99908 13.93564 13.96397 13.97816 13.98562 13.99193 14.01693 17.34686 17.35959 17.36850 17.37707 17.38719 17.41159 17.41711 17.45922 17.49856 17.50739 17.51800 17.54291 23.78559 23.84785 23.84939 23.86046 23.87454 23.97719 23.97817 23.98384 23.99226 49.88949 49.89343 49.89674 49.89953 163.28388 163.34032 189.11594 189.13148 189.18044 189.19870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.850383 0.857825 0.033520 0.000933 -0.993893 -0.966279 0.003429 -0.061684 0.060609 -0.024213 -1.097665 -0.133372 -0.126599 -0.292455 -0.178692 -0.642473 -0.530733 -0.466046 -0.555487 0.280513 0.293140 0.191582 0.207240 0.198613 0.190202 0.216215 0.219908 0.198248 0.193223 0.174667 0.167209 0.185037 0.171514 0.169659 0.180846 0.172988 0.166417 0.165457 0.170094 0.180284 0.169835 -0.00000 1.02897736e+00 1.85410805e+00 -8.04227304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6154 4.7127 -2.0441 5.7644 -134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3739 16.8348 4.2278 -21.0626 -7.4876 21.6065 0.3739 32.7308 65.9357 4.7125 36.7851 30.2990 -30.4852 -5.1250 23.1268 -4.8705 -29.2371 -6964.4593 -2381.9899 -1801.5032 -266.2006 483.8673 11.3212 -0.4468 116.5200 9.0774 -1762.4648 -1705.5372 -701.0793 -38.8019 1.8703 -15.3262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2933.1191522 2.476E-9 4.267E-6 -6.1189039,6.0610354,0.0578686,20.2988357,-5.2440346,4.2850903 C01 [X(C9H22O4P2S4)] 1.5206427 -0.9675205 -1.3765327 -0.000004105 0.000007523 0.000002228 0.000001122 0.000003696 0.000002228 -0.000001826 0.000006965 -0.000001815 0.000004671 -0.000004280 0.000006008 0.000008412 0.000009101 0.000000887 0.000002455 0.000006950 0.000008693 -0.000006638 -0.000012588 0.000004178 0.000001402 0.000001797 -0.000010247 -0.000004656 -0.000011745 -0.000008670 -0.000008636 0.000002609 -0.000000479 -0.000003592 -0.000006796 -0.000005149 -0.000003688 0.000012551 0.000000372 -0.000005394 -0.000004080 0.000009650 -0.000001317 -0.000006422 -0.000008144 0.000011975 -0.000003529 0.000006693 0.000003000 -0.000000498 -0.000001180 -0.000000209 0.000006140 -0.000004328 0.000001949 0.000002664 -0.000001581 0.000001220 -0.000000981 -0.000003795 0.000002841 0.000001323 -0.000001508 -0.000003159 -0.000001328 -0.000000675 0.000002887 -0.000002637 0.000005358 0.000000859 0.000000567 -0.000000154 -0.000000156 0.000001349 -0.000001082 -0.000000880 0.000002992 -0.000001898 0.000004231 -0.000001702 -0.000001694 -0.000001570 0.000000429 0.000002904 0.000000807 -0.000001048 -0.000001809 -0.000000125 -0.000000662 -0.000001261 -0.000000544 -0.000002363 -0.000003092 -0.000000178 0.000000981 0.000002742 0.000002455 0.000000204 -0.000001646 -0.000003819 0.000001068 -0.000000697 -0.000001829 -0.000000639 0.000000293 -0.000002218 0.000002551 0.000000896 -0.000001233 -0.000001562 0.000002266 -0.000000519 -0.000005060 -0.000001237 0.000002072 -0.000003148 0.000002427 0.000002389 0.000000776 -0.000001035 -0.000000101 0.000000464 0.000002791 0.000001643 -0.000001633 0.000002561 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8132,-1.2545,1.1626;.3565,1.6351,.6958;-3.879,.3636,1.2959;3.1759,-.2391,1.4846;-2.6525,-.707,.2211;2.2172,.7816,.1197;-2.2878,.0368,-1.1512;-3.1504,-2.149,-.2916;1.805,-.0171,-1.2126;2.9888,2.0481,-.5128;-.2837,.3609,1.8532;-1.4305,-.5471,-2.1971;-4.0832,-3.0291,.4279;2.7967,-.8223,-1.9432;3.951,2.8906,.2101;-1.0922,.5611,-3.164;-3.404,-3.7806,1.5507;2.1565,-1.2561,-3.2397;3.2684,3.8758,1.1334;-1.122,.8369,2.363;.484,.1214,2.5884;-.5369,-.9552,-1.7249;-1.9936,-1.352,-2.6721;-4.9178,-2.4234,.7853;-4.4418,-3.7028,-.3488;3.6832,-.2081,-2.1145;3.0633,-1.6748,-1.3158;4.6425,2.238,.7461;4.491,3.3963,-.5891;-.4931,.1511,-3.9803;-2.0002,.9979,-3.5865;-.5139,1.3446,-2.67;-4.1126,-4.5029,1.9662;-2.532,-4.3259,1.182;-3.0913,-3.1102,2.3536;2.8673,-1.8731,-3.7963;1.2577,-1.8471,-3.0519;1.892,-.3923,-3.8525;2.5358,4.4762,.589;2.7678,3.3715,1.9624;4.0256,4.5466,1.5493; Gaussian 16 GINC-BELVIS16 ALCAMI Optimization Ethion CONF75 water EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8132,-1.2545,1.1626;.3565,1.6351,.6958;-3.879,.3636,1.2959;3.1759,-.2391,1.4846;-2.6525,-.707,.2211;2.2172,.7816,.1197;-2.2878,.0368,-1.1512;-3.1504,-2.149,-.2916;1.805,-.0171,-1.2126;2.9888,2.0481,-.5128;-.2837,.3609,1.8532;-1.4305,-.5471,-2.1971;-4.0832,-3.0291,.4279;2.7967,-.8223,-1.9432;3.951,2.8906,.2101;-1.0922,.5611,-3.164;-3.404,-3.7806,1.5507;2.1565,-1.2561,-3.2397;3.2684,3.8758,1.1334;-1.122,.8369,2.363;.484,.1214,2.5884;-.5369,-.9552,-1.7249;-1.9936,-1.352,-2.6721;-4.9178,-2.4234,.7853;-4.4418,-3.7028,-.3488;3.6832,-.2081,-2.1145;3.0633,-1.6748,-1.3158;4.6425,2.238,.7461;4.491,3.3963,-.5891;-.4931,.1511,-3.9803;-2.0002,.9979,-3.5865;-.5139,1.3446,-2.67;-4.1126,-4.5029,1.9662;-2.532,-4.3259,1.182;-3.0913,-3.1102,2.3536;2.8673,-1.8731,-3.7963;1.2577,-1.8471,-3.0519;1.892,-.3923,-3.8525;2.5358,4.4762,.589;2.7678,3.3715,1.9624;4.0256,4.5466,1.5493; Optimization Ethion CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1375 1.8348 2.1266 1.8366 1.9509 1.9555 1.603 1.6094 1.6071 1.6123 1.473 1.4705 1.4716 1.4692 1.0905 1.0896 1.5092 1.09 1.0911 1.5122 1.0914 1.0889 1.5096 1.092 1.0916 1.5129 1.0915 1.0891 1.0924 1.0926 1.0919 1.0938 1.0925 1.0918 1.0935 1.092 1.0917 1.0925 1.0919 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.8728 101.3777 116.0342 107.4659 100.1969 111.1031 118.2124 102.3211 116.6986 101.5186 102.1059 116.4237 116.6933 100.8312 123.8011 125.2132 120.7109 124.811 118.307 109.7783 105.2982 105.054 109.3958 108.7894 107.1145 108.5426 107.5316 111.6356 112.2369 109.6 112.0717 108.253 103.3082 112.0929 111.7156 108.9757 107.3309 108.4913 107.8508 111.7892 111.895 109.3315 112.2273 108.284 103.2929 112.056 111.661 108.8954 109.0306 110.7944 110.8377 108.4765 108.4779 109.1606 108.6223 110.8546 111.6862 108.4 108.1571 109.0264 108.8853 110.9075 110.9464 108.492 108.5594 108.9857 110.875 111.6752 108.6092 108.9501 108.4664 108.1738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -47.8756 77.1378 -176.3696 -73.5576 46.9185 163.8689 -34.7378 92.9127 -163.2096 -69.9169 167.2043 50.5698 54.8296 -177.2454 -50.1627 95.3543 -31.6998 -154.0707 -177.6581 -49.8301 77.4557 96.4227 -32.0525 -159.1608 -167.9069 -47.2303 71.2604 -78.8147 45.3164 160.7749 -171.3574 -50.4017 67.9191 -77.8703 46.341 161.7141 -177.416 -58.1029 63.2426 63.8922 -176.7947 -55.4491 -59.6149 59.6983 -178.9562 -173.2077 -54.2077 67.5902 64.8302 -176.1697 -54.3718 -57.8128 61.1873 -177.0148 -178.9878 -59.6783 61.596 62.1599 -178.5306 -57.2563 -60.8563 58.4532 179.7275 -54.3549 67.352 -173.4404 -176.4442 -54.7373 64.4703 61.0846 -177.2085 -58.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00240 0.00280 0.00304 0.00305 0.00311 0.00424 0.00430 0.00458 0.00566 0.00707 0.00818 0.00906 0.01105 0.01401 0.01883 0.04255 0.04278 0.04293 0.04296 0.04394 0.04414 0.04416 0.04420 0.04439 0.04466 0.04487 0.04517 0.05511 0.05981 0.06009 0.06287 0.06502 0.06529 0.07225 0.07721 0.09254 0.09330 0.09350 0.09406 0.10327 0.10857 0.11457 0.11647 0.11823 0.11984 0.12187 0.12207 0.12253 0.12300 0.12380 0.12395 0.12452 0.12491 0.12798 0.12920 0.13140 0.13212 0.13604 0.14508 0.14796 0.15349 0.15397 0.15663 0.16132 0.16420 0.16434 0.16724 0.16814 0.17569 0.18554 0.19428 0.19570 0.21402 0.22334 0.24359 0.24510 0.24944 0.25379 0.25806 0.26143 0.26277 0.26634 0.28031 0.28225 0.31023 0.31259 0.31610 0.31778 0.33357 0.33494 0.33527 0.33544 0.33547 0.33625 0.33631 0.33669 0.33685 0.33755 0.33799 0.33834 0.33954 0.34256 0.34341 0.34362 0.34367 0.34482 0.34718 0.34863 0.34984 0.35022 0.36233 0.36292 0.38287 0.39355 0.39717 0.42195 0.81532 Angle between quadratic step and forces= 74.45 degrees. 1 2 0.00039640 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4.03933 3.46736 4.01873 3.47062 3.68660 3.69531 3.02930 3.04132 3.03693 3.04674 2.78349 2.77886 2.78087 2.77630 2.06071 2.05895 2.85195 2.05983 2.06191 2.85764 2.06244 2.05768 2.85268 2.06361 2.06274 2.85898 2.06265 2.05810 2.06441 2.06470 2.06344 2.06698 2.06458 2.06327 2.06635 2.06362 2.06294 2.06454 2.06335 2.06694 1.76056 1.76937 2.02518 1.87563 1.74877 1.93912 2.06320 1.78584 2.03678 1.77183 1.78208 2.03198 2.03668 1.75984 2.16074 2.18538 2.10680 2.17836 2.06485 1.91599 1.83780 1.83354 1.90932 1.89873 1.86950 1.89443 1.87678 1.94841 1.95890 1.91288 1.95602 1.88937 1.80307 1.95639 1.94980 1.90199 1.87328 1.89353 1.88235 1.95109 1.95294 1.90820 1.95874 1.88991 1.80280 1.95575 1.94885 1.90058 1.90294 1.93373 1.93448 1.89327 1.89330 1.90521 1.89582 1.93478 1.94929 1.89194 1.88770 1.90287 1.90041 1.93570 1.93638 1.89354 1.89472 1.90216 1.93513 1.94910 1.89559 1.90154 1.89310 1.88799 -0.83559 1.34631 -3.07823 -1.28382 0.81888 2.86005 -0.60629 1.62163 -2.84855 -1.22028 2.91827 0.88261 0.95696 -3.09352 -0.87550 1.66425 -0.55327 -2.68904 -3.10072 -0.86970 1.35186 1.68289 -0.55942 -2.77788 -2.93053 -0.82432 1.24373 -1.37558 0.79092 2.80605 -2.99075 -0.87968 1.18541 -1.35909 0.80880 2.82244 -3.09649 -1.01409 1.10379 1.11513 -3.08565 -0.96777 -1.04048 1.04193 -3.12337 -3.02305 -0.94610 1.17967 1.13150 -3.07474 -0.94897 -1.00902 1.06792 -3.08949 -3.12393 -1.04158 1.07505 1.08490 -3.11595 -0.99931 -1.06214 1.02020 3.13684 -0.94867 1.17551 -3.02711 -3.07953 -0.95535 1.12522 1.06613 -3.09287 -1.01231 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00006 0.00000 -0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00012 -0.00003 0.00003 0.00006 0.00003 0.00001 0.00002 -0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00005 -0.00001 0.00009 0.00010 0.00007 -0.00024 -0.00023 -0.00019 -0.00012 -0.00015 -0.00011 -0.00024 -0.00021 -0.00023 -0.00037 -0.00042 -0.00037 -0.00001 0.00003 0.00009 0.00035 0.00041 0.00038 0.00009 0.00014 0.00011 -0.00005 -0.00004 -0.00005 -0.00021 -0.00022 -0.00023 -0.00017 -0.00015 -0.00013 0.00059 0.00055 0.00054 0.00056 0.00051 0.00051 0.00058 0.00054 0.00053 0.00004 0.00001 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00003 -0.00008 -0.00011 -0.00006 -0.00009 -0.00012 -0.00007 -0.00009 -0.00011 -0.00007 -0.00025 -0.00024 -0.00026 -0.00026 -0.00025 -0.00027 -0.00030 -0.00028 -0.00030 -0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00006 0.00000 -0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00012 -0.00003 0.00003 0.00006 0.00003 0.00001 0.00002 -0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00005 -0.00001 0.00009 0.00010 0.00007 -0.00024 -0.00023 -0.00019 -0.00012 -0.00015 -0.00011 -0.00024 -0.00021 -0.00023 -0.00037 -0.00042 -0.00037 -0.00001 0.00003 0.00009 0.00035 0.00041 0.00038 0.00009 0.00014 0.00011 -0.00005 -0.00004 -0.00005 -0.00021 -0.00022 -0.00023 -0.00017 -0.00015 -0.00013 0.00059 0.00055 0.00054 0.00056 0.00051 0.00051 0.00058 0.00054 0.00053 0.00004 0.00001 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00003 -0.00008 -0.00011 -0.00006 -0.00009 -0.00012 -0.00007 -0.00009 -0.00011 -0.00007 -0.00025 -0.00024 -0.00026 -0.00026 -0.00025 -0.00027 -0.00030 -0.00028 -0.00030 4.03930 3.46730 4.01873 3.47063 3.68660 3.69533 3.02926 3.04134 3.03699 3.04674 2.78347 2.77889 2.78090 2.77634 2.06071 2.05895 2.85195 2.05984 2.06192 2.85762 2.06244 2.05768 2.85267 2.06362 2.06274 2.85898 2.06264 2.05810 2.06442 2.06471 2.06344 2.06699 2.06458 2.06327 2.06635 2.06363 2.06293 2.06455 2.06336 2.06694 1.76059 1.76942 2.02520 1.87565 1.74878 1.93910 2.06321 1.78578 2.03680 1.77187 1.78196 2.03195 2.03671 1.75989 2.16076 2.18539 2.10683 2.17836 2.06489 1.91601 1.83778 1.83351 1.90933 1.89871 1.86954 1.89442 1.87676 1.94844 1.95887 1.91286 1.95603 1.88937 1.80304 1.95639 1.94982 1.90199 1.87330 1.89353 1.88233 1.95107 1.95296 1.90819 1.95871 1.88991 1.80279 1.95578 1.94884 1.90060 1.90293 1.93368 1.93453 1.89327 1.89332 1.90521 1.89579 1.93480 1.94930 1.89192 1.88770 1.90289 1.90038 1.93573 1.93638 1.89352 1.89472 1.90218 1.93513 1.94912 1.89560 1.90154 1.89309 1.88796 -0.83555 1.34636 -3.07824 -1.28373 0.81898 2.86012 -0.60653 1.62140 -2.84873 -1.22040 2.91812 0.88250 0.95672 -3.09372 -0.87574 1.66387 -0.55369 -2.68941 -3.10073 -0.86967 1.35195 1.68325 -0.55901 -2.77750 -2.93044 -0.82418 1.24384 -1.37562 0.79088 2.80600 -2.99096 -0.87989 1.18518 -1.35927 0.80866 2.82231 -3.09590 -1.01354 1.10434 1.11569 -3.08514 -0.96726 -1.03989 1.04247 -3.12284 -3.02301 -0.94609 1.17972 1.13153 -3.07473 -0.94892 -1.00900 1.06791 -3.08946 -3.12401 -1.04169 1.07499 1.08480 -3.11606 -0.99938 -1.06223 1.02009 3.13677 -0.94893 1.17528 -3.02736 -3.07980 -0.95559 1.12495 1.06583 -3.09315 -1.01261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001531 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.556086e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 11 6 11 5 6 7 8 9 10 12 13 14 15 20 21 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.1375 1.8348 2.1266 1.8366 1.9509 1.9555 1.603 1.6094 1.6071 1.6123 1.473 1.4705 1.4716 1.4692 1.0905 1.0896 1.5092 1.09 1.0911 1.5122 1.0914 1.0889 1.5096 1.092 1.0916 1.5129 1.0915 1.0891 1.0924 1.0926 1.0919 1.0938 1.0925 1.0918 1.0935 1.092 1.0917 1.0925 1.0919 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 1 1 1 2 2 20 7 7 7 16 16 22 8 8 8 17 17 24 9 9 9 18 18 26 10 10 10 19 19 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 11 11 3 7 8 7 8 8 4 9 10 9 10 10 12 13 14 15 2 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.8728 101.3777 116.0342 107.4659 100.1969 111.1031 118.2124 102.3211 116.6986 101.5186 102.1059 116.4237 116.6933 100.8312 123.8011 125.2132 120.7109 124.811 118.307 109.7783 105.2982 105.054 109.3958 108.7894 107.1145 108.5426 107.5316 111.6356 112.2369 109.6 112.0717 108.253 103.3082 112.0929 111.7156 108.9757 107.3309 108.4913 107.8508 111.7892 111.895 109.3315 112.2273 108.284 103.2929 112.056 111.661 108.8954 109.0306 110.7944 110.8377 108.4765 108.4779 109.1606 108.6223 110.8546 111.6862 108.4 108.1571 109.0264 108.8853 110.9075 110.9464 108.492 108.5594 108.9857 110.875 111.6752 108.6092 108.9501 108.4664 108.1738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 11 5 5 5 11 11 11 6 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 11 11 11 6 6 6 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 8 2 20 21 4 9 10 1 20 21 12 12 12 13 13 13 14 14 14 15 15 15 16 22 23 17 24 25 18 26 27 19 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -47.8756 77.1378 -176.3696 -73.5576 46.9185 163.8689 -34.7378 92.9127 -163.2096 -69.9169 167.2043 50.5698 54.8296 -177.2454 -50.1627 95.3543 -31.6998 -154.0707 -177.6581 -49.8301 77.4557 96.4227 -32.0525 -159.1608 -167.9069 -47.2303 71.2604 -78.8147 45.3164 160.7749 -171.3574 -50.4017 67.9191 -77.8703 46.341 161.7141 -177.416 -58.1029 63.2426 63.8922 -176.7947 -55.4491 -59.6149 59.6983 -178.9562 -173.2077 -54.2077 67.5902 64.8302 -176.1697 -54.3718 -57.8128 61.1873 -177.0148 -178.9878 -59.6783 61.596 62.1599 -178.5306 -57.2563 -60.8563 58.4532 179.7275 -54.3549 67.352 -173.4404 -176.4442 -54.7373 64.4703 61.0846 -177.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 944 617 101 101 2694.6574075825 41 41 41 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 -0.0542673276 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.152080 0.000000 3.469200 4.462831 0.000000 4.128847 3.476095 7.083116 0.000000 2.137520 3.842528 1.950862 5.982064 0.000000 3.796869 2.126621 6.222717 1.955472 5.093113 0.000000 3.032420 3.599812 2.937267 6.072514 1.603034 4.739679 0.000000 2.894335 5.252892 3.060160 6.842810 1.609399 6.129266 2.502188 0.000000 3.745330 2.910346 6.224648 3.033727 4.732960 1.607074 4.093624 5.472568 0.000000 5.307394 2.925753 7.299012 3.042331 6.320815 1.612265 5.682824 7.439966 2.481103 0.000000 1.834848 1.836576 3.638287 3.530480 3.068432 3.071893 3.626042 4.372368 3.728914 4.376488 0.000000 3.488356 4.040361 4.361838 5.904967 2.714120 4.520878 1.472957 3.025686 3.423279 5.394582 4.306325 0.000000 3.792399 6.445001 3.507960 7.848286 2.735298 7.369618 3.888064 1.470507 6.814290 8.756447 5.287733 4.481888 0.000000 4.781613 4.354066 7.514228 3.497746 5.864383 2.676524 5.216992 6.313083 1.471573 3.212797 5.030062 4.243739 7.604258 0.000000 6.386375 3.838241 8.299005 3.466960 7.519868 2.731705 6.994236 8.722282 3.883824 1.469153 5.199174 6.824428 9.981904 4.444687 0.000000 4.700394 4.260393 5.262764 6.361354 3.937255 4.667259 2.399085 4.453284 3.540683 5.088622 5.085918 1.509186 5.893854 4.304375 6.499620 0.000000 3.639317 6.648510 4.179152 7.472769 3.432135 7.379661 4.808237 2.473929 6.995266 8.893782 5.194253 5.328765 1.512199 7.707614 10.019892 6.813478 0.000000 5.310322 5.204581 7.721641 4.938919 5.950268 3.929524 5.077927 6.136110 2.401631 4.364161 5.874290 3.802211 7.451797 1.509573 5.684764 3.723215 7.761495 0.000000 6.555918 3.700172 7.965426 4.130875 7.542645 3.421567 7.129420 8.917947 4.774943 2.475664 5.048798 7.261819 10.110500 5.635657 1.512909 6.962030 10.164492 6.833499 0.000000 2.431035 2.366962 2.993988 4.516697 3.051804 4.023123 3.788000 4.480693 4.699084 5.160953 1.090482 4.775415 5.240173 6.054098 5.881092 5.533967 5.214305 6.820512 5.479296 0.000000 2.368273 2.426766 4.556848 2.931675 4.015918 3.087815 4.655614 5.163108 4.026431 4.427602 1.089551 5.197405 5.954251 5.174473 5.034338 5.980658 5.605324 6.217907 4.895477 1.772469 0.000000 2.916042 3.656200 4.694112 4.959666 2.885203 3.742129 2.092580 3.210884 2.574280 4.787351 3.820859 1.090014 4.638092 3.343321 6.218940 2.163060 5.189667 3.104789 6.781492 4.501611 4.561339 0.000000 4.013407 5.078264 4.716310 6.726069 3.036602 5.484193 2.080482 2.764081 4.282674 6.406741 5.131865 1.091118 4.097432 4.874224 7.851391 2.171297 5.071395 4.189834 8.336671 5.559026 5.998507 1.782302 0.000000 4.284491 6.655713 3.017859 8.412401 2.897604 7.850053 4.089014 2.087796 7.414747 9.175691 5.510729 4.957436 1.091395 8.337959 10.354953 6.256185 2.172408 8.222518 10.335190 5.246634 6.237543 5.258257 4.653232 0.000000 4.630888 7.253138 4.422406 8.566629 3.535688 8.041784 4.389558 2.021187 7.304272 9.397426 6.217071 4.737282 1.088876 7.951964 10.687510 6.109483 2.165843 7.607949 10.912328 6.243667 6.893098 4.968981 4.113068 1.774725 0.000000 5.661383 4.728844 8.315348 3.634805 6.770870 2.849559 6.053127 7.333979 2.092214 2.852692 5.639358 5.125606 8.645141 1.092013 3.882990 4.949526 8.742111 2.166820 5.234418 6.650500 5.697442 4.303352 5.817640 9.343098 9.019130 0.000000 4.620215 4.725317 7.692379 3.148989 5.997445 2.968165 5.620609 6.315371 2.083702 3.809165 5.038741 4.716275 7.479833 1.091557 4.894777 5.067939 7.380916 2.167775 6.070368 6.112150 5.012213 3.694148 5.245583 8.286974 7.834170 1.781339 0.000000 6.491174 4.328455 8.742554 2.971905 7.884515 2.897566 7.514927 9.002862 4.119898 2.087099 5.386701 7.300750 10.197160 4.472752 1.091510 7.140609 10.080577 5.854560 2.172671 6.148705 5.016708 6.567230 8.283108 10.636277 10.909432 3.884191 4.696278 0.000000 7.268590 4.674038 9.099884 4.387005 8.277862 3.536878 7.586436 9.446136 4.388035 2.019986 6.162485 7.293872 10.762778 4.743582 1.089099 6.770587 10.882028 5.841286 2.165967 6.838920 6.072697 6.745763 8.302713 11.148279 11.412670 3.996437 5.318113 1.774111 0.000000 5.341105 4.979033 6.272854 6.593873 4.801205 4.955094 3.352267 5.094923 3.601378 5.267375 5.841065 2.132195 6.514186 3.989955 6.694367 1.092439 7.384001 3.090161 7.360194 6.411189 6.641073 2.512531 2.494428 6.994086 6.605451 4.588221 4.804358 7.284850 6.846403 0.000000 5.388502 4.929377 5.269762 7.351079 4.222598 5.618623 2.633796 4.699202 4.598438 5.953153 5.739581 2.154575 6.055648 5.387373 7.308435 1.092594 7.155103 4.741253 7.636613 6.016108 6.713338 3.069491 2.521589 6.271398 6.208091 5.993551 6.159491 8.027160 7.541393 1.773054 0.000000 4.640400 3.488707 5.292918 5.777847 4.140198 3.944389 2.676470 4.981262 3.058733 4.173368 4.634679 2.154610 6.439399 4.022904 5.533587 1.091925 7.241170 3.770871 5.931174 5.094949 5.490254 2.486544 3.075876 6.747687 6.803811 4.509475 4.873134 6.249558 5.795602 1.772527 1.780227 0.000000 4.699373 7.698163 4.918003 8.457757 4.425597 8.449915 5.801506 3.400633 8.077435 9.974447 6.191078 6.338345 2.130611 8.750308 11.080079 7.815776 1.093799 8.771847 11.197116 6.133034 6.549786 6.244671 5.994346 2.523343 2.471430 9.791369 8.382333 11.116641 11.956108 8.373858 8.096528 8.284806 0.000000 3.519761 6.641833 4.880491 7.026684 3.746237 7.054788 4.953506 2.700496 6.565814 8.601120 5.241349 5.187569 2.157932 7.101918 9.749460 6.696587 1.092529 7.138500 10.045703 5.480636 5.554576 4.877736 4.897762 3.077153 2.525605 8.151804 6.676504 9.733920 10.587386 7.130945 7.166921 7.146012 1.773252 0.000000 3.170466 6.095331 3.715700 6.948054 3.242702 6.950953 4.778399 2.815025 6.801354 8.472929 4.492337 5.480509 2.167733 7.639683 9.497193 6.922350 1.091834 7.890652 9.525678 4.411039 4.825007 5.272839 5.436329 2.503516 3.078661 8.618514 7.307799 9.539297 10.415589 7.583199 7.304222 7.191961 1.769975 1.778616 0.000000 6.206399 6.228228 8.743392 5.536584 6.925869 4.775429 6.100740 6.969316 3.353899 5.115799 6.843724 4.773585 8.215216 2.131439 6.318128 4.690716 8.459216 1.093464 7.583710 7.822732 7.100944 4.089219 5.016308 9.049971 8.285836 2.503279 2.496192 6.378591 6.378835 3.927241 5.655037 4.801526 9.425572 7.742925 8.651967 0.000000 4.733064 5.194589 7.083588 5.181286 5.225157 4.229610 4.442097 5.209745 2.651719 4.961453 5.595675 3.106015 6.483159 2.155892 6.351442 3.366629 6.830359 1.092019 7.369653 6.495219 6.023910 2.403540 3.310593 7.293368 6.575242 3.073792 2.510862 6.524616 6.634278 2.814227 4.358211 3.670351 7.815033 6.199408 7.051851 1.773592 0.000000 5.763027 5.211074 7.770615 5.491535 6.111124 4.154727 4.995136 6.418062 2.667853 4.279189 6.152728 3.715310 7.808815 2.156108 5.614414 3.207538 8.289931 1.091662 6.705967 7.016197 6.613019 3.277662 4.172766 8.485762 7.959370 2.502632 3.074428 5.969192 5.635441 2.449504 4.141567 3.194260 9.317174 7.771230 8.410457 1.774054 1.777610 0.000000 6.662219 3.582241 7.652655 4.842065 7.342967 3.737937 6.782570 8.775034 4.895886 2.704638 5.146226 6.980489 10.008341 5.878317 2.158797 6.524970 10.216734 6.903764 1.092509 5.456293 5.212652 6.655482 8.069548 10.158730 10.791736 5.528847 6.460719 3.077742 2.525220 6.982785 7.078720 5.452399 11.257074 10.174084 9.608890 7.723613 7.407709 6.621414 0.000000 5.904452 3.230080 7.326132 3.664771 7.003264 3.225895 6.809823 8.401255 4.742359 2.815469 4.288042 7.091001 9.500473 5.730834 2.168258 7.005567 9.455896 6.989258 1.091878 4.659968 4.021276 6.575487 8.152321 9.697201 10.361704 5.501997 6.024780 2.505656 3.078920 7.504676 7.691422 6.028025 10.456841 9.378027 8.746069 7.789592 7.393065 6.981801 1.777792 0.000000 7.564116 4.761037 8.946798 4.860926 8.600093 4.414737 8.215250 9.985738 5.778141 3.401525 6.015200 8.351701 11.153577 6.521791 2.131048 8.018240 11.159858 7.752407 1.093777 6.397017 5.762374 7.861729 9.425745 11.364430 11.972964 6.012335 6.916658 2.520953 2.472352 8.385503 8.676450 6.975909 12.177732 11.038991 10.484413 8.433869 8.349419 7.623957 1.773959 1.770180 0.000000 C9H22O4P2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2769,-.5999,-1.1488;1.0654,-1.2284,.8647;-3.3285,-1.8291,1.3642;2.7252,-.7536,-2.1524;-2.6277,-.2437,.4691;2.3983,-.0921,-.3415;-1.8879,.7265,1.5088;-3.672,.7508,-.2454;1.7642,1.3797,-.2213;3.6844,.0526,.6199;-.1397,-1.8222,-.3876;-1.3074,2.0299,1.1429;-4.9395,.3434,-.8698;2.3484,2.5121,-.9575;4.8699,-.8138,.5709;-.4578,2.48,2.3062;-4.7303,-.253,-2.2436;1.6671,3.7667,-.4672;4.6294,-2.1509,1.2366;-.7162,-2.5969,.1191;.3974,-2.2733,-1.2213;-.7142,1.9032,.2373;-2.1341,2.7143,.9461;-5.4462,-.3485,-.1948;-5.5061,1.272,-.9158;3.4232,2.5328,-.7652;2.175,2.3442,-2.0221;5.1708,-.9237,-.4726;5.6264,-.2331,1.0969;-.0476,3.4684,2.0862;-1.0545,2.5481,3.2189;.372,1.7898,2.4711;-5.7081,-.4225,-2.7034;-4.1628,.4289,-2.8813;-4.2077,-1.2103,-2.1925;2.0705,4.6246,-1.0122;.5904,3.7197,-.6432;1.8465,3.9169,.5991;4.2693,-2.0174,2.2594;3.907,-2.7534,.6821;5.5754,-2.6988,1.2711; 0.3572712 0.1367022 0.1275094 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= 598 RedAO= T EigKep= 1.04D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 603 599 600 603 603 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11915224281 -2933.11915224 1 2.927034654180e+03 -1.233840125151e+04 3.783632617932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12674 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= 760000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.02D-14 1.00D-09 XBig12= 2.44D+02 4.08D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.02D-14 1.00D-09 XBig12= 5.92D+01 7.93D-01. 123 vectors produced by pass 2 Test12= 5.02D-14 1.00D-09 XBig12= 5.61D-01 6.03D-02. 123 vectors produced by pass 3 Test12= 5.02D-14 1.00D-09 XBig12= 3.27D-03 5.34D-03. 123 vectors produced by pass 4 Test12= 5.02D-14 1.00D-09 XBig12= 1.53D-05 3.74D-04. 102 vectors produced by pass 5 Test12= 5.02D-14 1.00D-09 XBig12= 2.88D-08 1.10D-05. 34 vectors produced by pass 6 Test12= 5.02D-14 1.00D-09 XBig12= 4.16D-11 4.90D-07. 3 vectors produced by pass 7 Test12= 5.02D-14 1.00D-09 XBig12= 4.97D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 754 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.906 10.051 344.325 -15.503 -9.308 350.507 376.459 14.521 362.917 -26.394 -14.278 397.825 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61903.600S 2024-09-20T06:23:01.000 -88.87126 -88.86983 -88.81912 -88.81899 -77.19878 -77.19799 -19.16654 -19.16558 -19.16436 -19.16281 -10.24621 -10.23358 -10.23199 -10.23049 -10.22867 -10.16076 -10.16024 -10.15966 -10.15854 -7.95793 -7.95650 -7.90701 -7.90687 -6.68083 -6.68019 -5.92154 -5.92002 -5.91823 -5.91677 -5.91168 -5.91037 -5.87150 -5.87121 -5.86375 -5.86364 -5.86338 -5.86336 -4.84319 -4.84231 -4.84220 -4.84151 -4.84110 -4.84069 -1.08556 -1.08449 -1.04316 -1.04232 -0.83637 -0.79810 -0.78461 -0.76332 -0.76126 -0.75093 -0.73297 -0.71899 -0.66742 -0.65210 -0.63322 -0.63176 -0.62473 -0.56859 -0.56023 -0.52653 -0.52438 -0.51022 -0.49381 -0.48551 -0.48026 -0.47268 -0.46925 -0.45806 -0.44807 -0.44143 -0.42888 -0.42494 -0.41724 -0.41126 -0.40309 -0.39709 -0.39225 -0.38833 -0.38396 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2.47069 2.48857 2.49074 2.49222 2.49526 2.49993 2.50745 2.51345 2.52679 2.53402 2.54459 2.54992 2.57722 2.57879 2.58521 2.59192 2.60015 2.60511 2.61837 2.62273 2.63169 2.63380 2.63865 2.64667 2.64973 2.66099 2.67524 2.68818 2.70639 2.71311 2.72025 2.73674 2.75400 2.79037 2.79705 2.82469 2.83227 2.83581 2.84400 2.84826 2.85838 2.86996 2.87807 2.88155 2.89457 2.91224 2.92115 2.93326 2.93890 2.96125 2.97139 2.98316 3.02708 3.03572 3.06586 3.09055 3.09418 3.10380 3.10895 3.22753 3.23346 3.24798 3.27848 3.28454 3.31834 3.33540 3.43276 3.44441 3.69981 3.80682 3.80850 3.80883 3.81037 3.81763 3.81909 3.81997 3.83445 3.84287 3.84349 3.84436 3.84908 3.96099 3.97116 3.98812 3.99622 4.22391 4.22655 4.23768 4.24423 5.03778 5.03847 5.07196 5.08023 5.09418 5.10370 5.14043 5.21691 5.44069 5.44948 5.47525 5.48678 7.15581 7.19961 7.92455 7.94075 7.98304 7.99908 13.93564 13.96397 13.97816 13.98562 13.99193 14.01693 17.34686 17.35959 17.36850 17.37707 17.38719 17.41159 17.41711 17.45922 17.49856 17.50739 17.51800 17.54291 23.78559 23.84785 23.84939 23.86046 23.87454 23.97719 23.97817 23.98384 23.99226 49.88949 49.89343 49.89674 49.89953 163.28388 163.34032 189.11594 189.13148 189.18044 189.19870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.850383 0.857826 0.033520 0.000933 -0.993893 -0.966279 0.003429 -0.061684 0.060609 -0.024213 -1.097665 -0.133372 -0.126599 -0.292455 -0.178692 -0.642473 -0.530733 -0.466046 -0.555487 0.280513 0.293140 0.191582 0.207240 0.198613 0.190202 0.216215 0.219908 0.198248 0.193223 0.174667 0.167209 0.185037 0.171514 0.169659 0.180846 0.172988 0.166417 0.165457 0.170094 0.180284 0.169835 -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 S S P P O O O O C C C C C C C C C 0.850383 0.857826 0.033520 0.000933 -0.993893 -0.966279 0.003429 -0.061684 0.060609 -0.024213 -0.524012 0.265450 0.262217 0.143668 0.212779 -0.115560 -0.008716 0.038817 -0.035274 0.00000 1.02897741e+00 1.85410755e+00 -8.04226841e-01 3.83905923e+02 1.00507381e+01 3.44325138e+02 -1.55027585e+01 -9.30756449e+00 3.50507302e+02 0.0008 0.0021 0.0022 4.5371 7.5595 10.2762 22.4407 24.8408 45.5512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3828 24.8266 45.4114 47.5075 51.5813 59.6552 61.4369 64.2053 75.3618 75.6452 89.5049 90.9782 103.8292 128.2357 140.1033 172.0781 181.0972 187.8788 197.9075 214.8167 224.3801 258.0289 264.6864 266.8082 275.6841 289.2576 301.5255 315.0574 318.3936 336.8444 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 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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 Ethion CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 617 A 598 A 598 944 617 101 101 2694.6574075825 41 41 41 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 -0.0542673276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.152080 0.000000 3.469200 4.462831 0.000000 4.128847 3.476095 7.083116 0.000000 2.137520 3.842528 1.950862 5.982064 0.000000 3.796869 2.126621 6.222717 1.955472 5.093113 0.000000 3.032420 3.599812 2.937267 6.072514 1.603034 4.739679 0.000000 2.894335 5.252892 3.060160 6.842810 1.609399 6.129266 2.502188 0.000000 3.745330 2.910346 6.224648 3.033727 4.732960 1.607074 4.093624 5.472568 0.000000 5.307394 2.925753 7.299012 3.042331 6.320815 1.612265 5.682824 7.439966 2.481103 0.000000 1.834848 1.836576 3.638287 3.530480 3.068432 3.071893 3.626042 4.372368 3.728914 4.376488 0.000000 3.488356 4.040361 4.361838 5.904967 2.714120 4.520878 1.472957 3.025686 3.423279 5.394582 4.306325 0.000000 3.792399 6.445001 3.507960 7.848286 2.735298 7.369618 3.888064 1.470507 6.814290 8.756447 5.287733 4.481888 0.000000 4.781613 4.354066 7.514228 3.497746 5.864383 2.676524 5.216992 6.313083 1.471573 3.212797 5.030062 4.243739 7.604258 0.000000 6.386375 3.838241 8.299005 3.466960 7.519868 2.731705 6.994236 8.722282 3.883824 1.469153 5.199174 6.824428 9.981904 4.444687 0.000000 4.700394 4.260393 5.262764 6.361354 3.937255 4.667259 2.399085 4.453284 3.540683 5.088622 5.085918 1.509186 5.893854 4.304375 6.499620 0.000000 3.639317 6.648510 4.179152 7.472769 3.432135 7.379661 4.808237 2.473929 6.995266 8.893782 5.194253 5.328765 1.512199 7.707614 10.019892 6.813478 0.000000 5.310322 5.204581 7.721641 4.938919 5.950268 3.929524 5.077927 6.136110 2.401631 4.364161 5.874290 3.802211 7.451797 1.509573 5.684764 3.723215 7.761495 0.000000 6.555918 3.700172 7.965426 4.130875 7.542645 3.421567 7.129420 8.917947 4.774943 2.475664 5.048798 7.261819 10.110500 5.635657 1.512909 6.962030 10.164492 6.833499 0.000000 2.431035 2.366962 2.993988 4.516697 3.051804 4.023123 3.788000 4.480693 4.699084 5.160953 1.090482 4.775415 5.240173 6.054098 5.881092 5.533967 5.214305 6.820512 5.479296 0.000000 2.368273 2.426766 4.556848 2.931675 4.015918 3.087815 4.655614 5.163108 4.026431 4.427602 1.089551 5.197405 5.954251 5.174473 5.034338 5.980658 5.605324 6.217907 4.895477 1.772469 0.000000 2.916042 3.656200 4.694112 4.959666 2.885203 3.742129 2.092580 3.210884 2.574280 4.787351 3.820859 1.090014 4.638092 3.343321 6.218940 2.163060 5.189667 3.104789 6.781492 4.501611 4.561339 0.000000 4.013407 5.078264 4.716310 6.726069 3.036602 5.484193 2.080482 2.764081 4.282674 6.406741 5.131865 1.091118 4.097432 4.874224 7.851391 2.171297 5.071395 4.189834 8.336671 5.559026 5.998507 1.782302 0.000000 4.284491 6.655713 3.017859 8.412401 2.897604 7.850053 4.089014 2.087796 7.414747 9.175691 5.510729 4.957436 1.091395 8.337959 10.354953 6.256185 2.172408 8.222518 10.335190 5.246634 6.237543 5.258257 4.653232 0.000000 4.630888 7.253138 4.422406 8.566629 3.535688 8.041784 4.389558 2.021187 7.304272 9.397426 6.217071 4.737282 1.088876 7.951964 10.687510 6.109483 2.165843 7.607949 10.912328 6.243667 6.893098 4.968981 4.113068 1.774725 0.000000 5.661383 4.728844 8.315348 3.634805 6.770870 2.849559 6.053127 7.333979 2.092214 2.852692 5.639358 5.125606 8.645141 1.092013 3.882990 4.949526 8.742111 2.166820 5.234418 6.650500 5.697442 4.303352 5.817640 9.343098 9.019130 0.000000 4.620215 4.725317 7.692379 3.148989 5.997445 2.968165 5.620609 6.315371 2.083702 3.809165 5.038741 4.716275 7.479833 1.091557 4.894777 5.067939 7.380916 2.167775 6.070368 6.112150 5.012213 3.694148 5.245583 8.286974 7.834170 1.781339 0.000000 6.491174 4.328455 8.742554 2.971905 7.884515 2.897566 7.514927 9.002862 4.119898 2.087099 5.386701 7.300750 10.197160 4.472752 1.091510 7.140609 10.080577 5.854560 2.172671 6.148705 5.016708 6.567230 8.283108 10.636277 10.909432 3.884191 4.696278 0.000000 7.268590 4.674038 9.099884 4.387005 8.277862 3.536878 7.586436 9.446136 4.388035 2.019986 6.162485 7.293872 10.762778 4.743582 1.089099 6.770587 10.882028 5.841286 2.165967 6.838920 6.072697 6.745763 8.302713 11.148279 11.412670 3.996437 5.318113 1.774111 0.000000 5.341105 4.979033 6.272854 6.593873 4.801205 4.955094 3.352267 5.094923 3.601378 5.267375 5.841065 2.132195 6.514186 3.989955 6.694367 1.092439 7.384001 3.090161 7.360194 6.411189 6.641073 2.512531 2.494428 6.994086 6.605451 4.588221 4.804358 7.284850 6.846403 0.000000 5.388502 4.929377 5.269762 7.351079 4.222598 5.618623 2.633796 4.699202 4.598438 5.953153 5.739581 2.154575 6.055648 5.387373 7.308435 1.092594 7.155103 4.741253 7.636613 6.016108 6.713338 3.069491 2.521589 6.271398 6.208091 5.993551 6.159491 8.027160 7.541393 1.773054 0.000000 4.640400 3.488707 5.292918 5.777847 4.140198 3.944389 2.676470 4.981262 3.058733 4.173368 4.634679 2.154610 6.439399 4.022904 5.533587 1.091925 7.241170 3.770871 5.931174 5.094949 5.490254 2.486544 3.075876 6.747687 6.803811 4.509475 4.873134 6.249558 5.795602 1.772527 1.780227 0.000000 4.699373 7.698163 4.918003 8.457757 4.425597 8.449915 5.801506 3.400633 8.077435 9.974447 6.191078 6.338345 2.130611 8.750308 11.080079 7.815776 1.093799 8.771847 11.197116 6.133034 6.549786 6.244671 5.994346 2.523343 2.471430 9.791369 8.382333 11.116641 11.956108 8.373858 8.096528 8.284806 0.000000 3.519761 6.641833 4.880491 7.026684 3.746237 7.054788 4.953506 2.700496 6.565814 8.601120 5.241349 5.187569 2.157932 7.101918 9.749460 6.696587 1.092529 7.138500 10.045703 5.480636 5.554576 4.877736 4.897762 3.077153 2.525605 8.151804 6.676504 9.733920 10.587386 7.130945 7.166921 7.146012 1.773252 0.000000 3.170466 6.095331 3.715700 6.948054 3.242702 6.950953 4.778399 2.815025 6.801354 8.472929 4.492337 5.480509 2.167733 7.639683 9.497193 6.922350 1.091834 7.890652 9.525678 4.411039 4.825007 5.272839 5.436329 2.503516 3.078661 8.618514 7.307799 9.539297 10.415589 7.583199 7.304222 7.191961 1.769975 1.778616 0.000000 6.206399 6.228228 8.743392 5.536584 6.925869 4.775429 6.100740 6.969316 3.353899 5.115799 6.843724 4.773585 8.215216 2.131439 6.318128 4.690716 8.459216 1.093464 7.583710 7.822732 7.100944 4.089219 5.016308 9.049971 8.285836 2.503279 2.496192 6.378591 6.378835 3.927241 5.655037 4.801526 9.425572 7.742925 8.651967 0.000000 4.733064 5.194589 7.083588 5.181286 5.225157 4.229610 4.442097 5.209745 2.651719 4.961453 5.595675 3.106015 6.483159 2.155892 6.351442 3.366629 6.830359 1.092019 7.369653 6.495219 6.023910 2.403540 3.310593 7.293368 6.575242 3.073792 2.510862 6.524616 6.634278 2.814227 4.358211 3.670351 7.815033 6.199408 7.051851 1.773592 0.000000 5.763027 5.211074 7.770615 5.491535 6.111124 4.154727 4.995136 6.418062 2.667853 4.279189 6.152728 3.715310 7.808815 2.156108 5.614414 3.207538 8.289931 1.091662 6.705967 7.016197 6.613019 3.277662 4.172766 8.485762 7.959370 2.502632 3.074428 5.969192 5.635441 2.449504 4.141567 3.194260 9.317174 7.771230 8.410457 1.774054 1.777610 0.000000 6.662219 3.582241 7.652655 4.842065 7.342967 3.737937 6.782570 8.775034 4.895886 2.704638 5.146226 6.980489 10.008341 5.878317 2.158797 6.524970 10.216734 6.903764 1.092509 5.456293 5.212652 6.655482 8.069548 10.158730 10.791736 5.528847 6.460719 3.077742 2.525220 6.982785 7.078720 5.452399 11.257074 10.174084 9.608890 7.723613 7.407709 6.621414 0.000000 5.904452 3.230080 7.326132 3.664771 7.003264 3.225895 6.809823 8.401255 4.742359 2.815469 4.288042 7.091001 9.500473 5.730834 2.168258 7.005567 9.455896 6.989258 1.091878 4.659968 4.021276 6.575487 8.152321 9.697201 10.361704 5.501997 6.024780 2.505656 3.078920 7.504676 7.691422 6.028025 10.456841 9.378027 8.746069 7.789592 7.393065 6.981801 1.777792 0.000000 7.564116 4.761037 8.946798 4.860926 8.600093 4.414737 8.215250 9.985738 5.778141 3.401525 6.015200 8.351701 11.153577 6.521791 2.131048 8.018240 11.159858 7.752407 1.093777 6.397017 5.762374 7.861729 9.425745 11.364430 11.972964 6.012335 6.916658 2.520953 2.472352 8.385503 8.676450 6.975909 12.177732 11.038991 10.484413 8.433869 8.349419 7.623957 1.773959 1.770180 0.000000 C9H22O4P2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 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0.3572712 0.1367022 0.1275094 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= 598 RedAO= T EigKep= 1.04D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 603 598 600 603 603 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11915224300 -2933.11915224 1 2.927034653387e+03 -1.233840125202e+04 3.783632619235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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. PT587.300S 2024-09-20T06:24:19.000 -88.87126 -88.86983 -88.81912 -88.81899 -77.19878 -77.19799 -19.16654 -19.16558 -19.16436 -19.16281 -10.24621 -10.23358 -10.23199 -10.23049 -10.22867 -10.16076 -10.16024 -10.15966 -10.15854 -7.95793 -7.95650 -7.90701 -7.90687 -6.68083 -6.68019 -5.92154 -5.92002 -5.91823 -5.91677 -5.91168 -5.91037 -5.87150 -5.87121 -5.86375 -5.86364 -5.86338 -5.86336 -4.84319 -4.84231 -4.84220 -4.84151 -4.84110 -4.84069 -1.08556 -1.08449 -1.04316 -1.04232 -0.83637 -0.79810 -0.78461 -0.76332 -0.76126 -0.75093 -0.73297 -0.71899 -0.66742 -0.65210 -0.63322 -0.63176 -0.62473 -0.56859 -0.56023 -0.52653 -0.52438 -0.51022 -0.49381 -0.48551 -0.48026 -0.47268 -0.46925 -0.45806 -0.44807 -0.44143 -0.42888 -0.42494 -0.41724 -0.41126 -0.40309 -0.39709 -0.39225 -0.38833 -0.38396 -0.37977 -0.37836 -0.37565 -0.36483 -0.35947 -0.35215 -0.34322 -0.34060 -0.33891 -0.32279 -0.32003 -0.31665 -0.31161 -0.28359 -0.27173 -0.26223 -0.25780 -0.25245 -0.24909 -0.03996 -0.02033 -0.01062 0.00086 0.00509 0.01065 0.01212 0.01693 0.02119 0.02574 0.02647 0.02840 0.03183 0.03478 0.03677 0.04403 0.04780 0.04902 0.05116 0.05468 0.05617 0.06004 0.06509 0.06583 0.07034 0.07180 0.07451 0.07866 0.08071 0.08481 0.08597 0.08718 0.09117 0.09208 0.09425 0.09733 0.09891 0.10135 0.10369 0.10639 0.11353 0.11538 0.11809 0.12236 0.12446 0.12794 0.13047 0.13220 0.13368 0.13664 0.14525 0.14698 0.14905 0.15269 0.15496 0.15852 0.15935 0.16330 0.16503 0.16593 0.17037 0.17575 0.18028 0.18131 0.18646 0.18907 0.19219 0.19407 0.19693 0.20007 0.20159 0.20658 0.20894 0.21102 0.21172 0.21713 0.22146 0.22348 0.22716 0.22858 0.23577 0.23768 0.23861 0.24374 0.24693 0.25113 0.25205 0.25395 0.25797 0.26648 0.26849 0.27594 0.27965 0.28187 0.28348 0.28900 0.29609 0.29649 0.30266 0.30592 0.30831 0.31130 0.31159 0.31761 0.32179 0.32575 0.32779 0.33440 0.33692 0.34030 0.34449 0.35225 0.35342 0.35497 0.36016 0.36182 0.36565 0.36826 0.37548 0.37686 0.37770 0.38457 0.38818 0.38944 0.39562 0.40316 0.40746 0.41121 0.41468 0.42375 0.42723 0.42937 0.43479 0.44544 0.45641 0.46405 0.47075 0.47147 0.49136 0.49905 0.50527 0.51199 0.51919 0.52956 0.53743 0.54244 0.54787 0.55096 0.55746 0.56248 0.56555 0.57970 0.58586 0.59300 0.59492 0.61115 0.62239 0.62736 0.62888 0.63243 0.63504 0.64532 0.64962 0.65615 0.66183 0.66761 0.67863 0.68067 0.68881 0.69303 0.69448 0.69521 0.70047 0.70589 0.70729 0.71099 0.71413 0.72011 0.72027 0.73010 0.73426 0.74455 0.74465 0.74926 0.75035 0.75257 0.76002 0.76909 0.77430 0.77806 0.78877 0.79728 0.80095 0.81536 0.81857 0.83835 0.84134 0.84491 0.85322 0.86657 0.86722 0.87589 0.88235 0.89106 0.89862 0.90095 0.90248 0.91316 0.92605 0.93653 0.95135 0.95607 0.96801 0.97282 0.98372 0.98932 0.99417 1.00496 1.01240 1.01964 1.02276 1.03459 1.04546 1.05151 1.06068 1.07312 1.07680 1.08638 1.09866 1.11035 1.13308 1.14304 1.15355 1.16231 1.18773 1.19397 1.20357 1.21138 1.23467 1.24150 1.24697 1.25612 1.26077 1.26974 1.27476 1.27893 1.29813 1.30354 1.30673 1.31518 1.33519 1.35832 1.36363 1.39687 1.43143 1.43453 1.46157 1.47075 1.47381 1.48778 1.52961 1.53081 1.53639 1.53817 1.54555 1.55191 1.56128 1.56807 1.57568 1.57689 1.58029 1.58250 1.58763 1.59448 1.60955 1.62031 1.62299 1.62835 1.63241 1.63563 1.63878 1.64108 1.64986 1.65427 1.66394 1.66486 1.66770 1.67745 1.68009 1.68558 1.69856 1.70349 1.71256 1.72673 1.72892 1.74163 1.75407 1.76090 1.76828 1.77304 1.77521 1.78061 1.78977 1.79648 1.80335 1.80864 1.81976 1.82362 1.83596 1.84105 1.85442 1.85881 1.86648 1.87338 1.88068 1.88638 1.89697 1.91146 1.92464 1.94776 1.96222 1.96639 1.97857 1.98577 1.99118 2.01136 2.02883 2.03972 2.04595 2.06143 2.06745 2.08422 2.10324 2.11295 2.11599 2.12625 2.13766 2.14228 2.18275 2.18788 2.19064 2.19874 2.22128 2.27616 2.28311 2.28663 2.30209 2.32776 2.32915 2.34905 2.36566 2.46488 2.46731 2.47069 2.48857 2.49074 2.49222 2.49526 2.49993 2.50745 2.51345 2.52679 2.53402 2.54459 2.54992 2.57722 2.57879 2.58521 2.59192 2.60015 2.60511 2.61837 2.62273 2.63169 2.63380 2.63865 2.64667 2.64973 2.66099 2.67524 2.68818 2.70639 2.71311 2.72025 2.73674 2.75400 2.79037 2.79705 2.82469 2.83227 2.83581 2.84400 2.84826 2.85838 2.86996 2.87807 2.88155 2.89457 2.91224 2.92115 2.93326 2.93890 2.96125 2.97139 2.98316 3.02708 3.03572 3.06586 3.09055 3.09418 3.10380 3.10895 3.22753 3.23346 3.24798 3.27848 3.28454 3.31834 3.33540 3.43276 3.44441 3.69981 3.80682 3.80850 3.80883 3.81037 3.81763 3.81909 3.81997 3.83445 3.84287 3.84349 3.84436 3.84908 3.96099 3.97116 3.98812 3.99622 4.22391 4.22655 4.23768 4.24423 5.03778 5.03847 5.07196 5.08023 5.09418 5.10370 5.14043 5.21691 5.44069 5.44948 5.47525 5.48678 7.15581 7.19961 7.92455 7.94075 7.98304 7.99908 13.93564 13.96397 13.97816 13.98562 13.99193 14.01693 17.34686 17.35959 17.36850 17.37707 17.38719 17.41159 17.41711 17.45922 17.49856 17.50739 17.51800 17.54291 23.78559 23.84785 23.84939 23.86046 23.87454 23.97719 23.97817 23.98384 23.99226 49.88949 49.89343 49.89674 49.89953 163.28388 163.34032 189.11594 189.13148 189.18044 189.19870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.850383 0.857825 0.033520 0.000933 -0.993893 -0.966279 0.003429 -0.061684 0.060609 -0.024213 -1.097665 -0.133372 -0.126599 -0.292455 -0.178692 -0.642473 -0.530733 -0.466046 -0.555487 0.280513 0.293140 0.191582 0.207240 0.198613 0.190202 0.216215 0.219908 0.198248 0.193223 0.174667 0.167209 0.185037 0.171514 0.169659 0.180846 0.172988 0.166417 0.165457 0.170094 0.180284 0.169835 -0.00000 2.6154 4.7127 -2.0441 5.7644 -134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3739 16.8348 4.2278 -21.0626 -7.4876 21.6065 0.3739 32.7309 65.9357 4.7125 36.7851 30.2990 -30.4852 -5.1250 23.1268 -4.8705 -29.2372 -6964.4593 -2381.9899 -1801.5032 -266.2007 483.8673 11.3212 -0.4468 116.5200 9.0774 -1762.4648 -1705.5372 -701.0793 -38.8018 1.8703 -15.3262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Ethion CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.1191522 RMSD=1.883e-09 Dipole=1.5206429,-0.9675208,-1.3765329 Quadrupole=-6.1189051,6.0610364,0.0578687,20.2988363,-5.2440319,4.2850901 PG=C01 [X(C9H22O4P2S4)] 0 -0.8131948399 -1.2544539995 1.1625802266 0 0.3565413652 1.6350938159 0.6958486468 0 -3.8790349684 0.3636261308 1.2959484895 0 3.1758712818 -0.2390617999 1.4846186776 0 -2.6524874082 -0.7070047179 0.2211486896 0 2.2171829022 0.7815544254 0.1196537573 0 -2.2877913622 0.0368299578 -1.1512306617 0 -3.1503628542 -2.1490151368 -0.2915802396 0 1.8050166003 -0.017130677 -1.2126026551 0 2.9887547746 2.0480521725 -0.5128477167 0 -0.2836798945 0.3608791024 1.8532179573 0 -1.430539453 -0.5470966982 -2.1970568318 0 -4.0832340785 -3.0290908516 0.427869939 0 2.7966509898 -0.8223380995 -1.9432388779 0 3.950967566 2.8905873559 0.210125967 0 -1.0922242629 0.5611269713 -3.1640246507 0 -3.4040411596 -3.7806252425 1.5506515628 0 2.1565147168 -1.2560942384 -3.2397312665 0 3.2684212448 3.8758109777 1.1333589579 0 -1.1219651794 0.8368644315 2.3629890563 0 0.4839611704 0.1214432769 2.5884175474 0 -0.5368841405 -0.9552107383 -1.7248766328 0 -1.9935794325 -1.3520060723 -2.6720788495 0 -4.9178315846 -2.4234161332 0.7852896704 0 -4.4417540697 -3.7027945489 -0.3488140925 0 3.6831795521 -0.2081419521 -2.1144768169 0 3.0633355692 -1.6747811576 -1.3157705231 0 4.642507316 2.2379974256 0.7461231455 0 4.4909869272 3.3963209477 -0.5890918253 0 -0.4931062629 0.1510764215 -3.9803203031 0 -2.0002368776 0.9979361465 -3.5864858094 0 -0.5139336709 1.3445955383 -2.6700037942 0 -4.1125796488 -4.502884327 1.9662379761 0 -2.5320455489 -4.3259181855 1.1820062892 0 -3.0912724389 -3.1101606698 2.3536181804 0 2.8672705086 -1.8730873276 -3.7963368836 0 1.2576656125 -1.8471187283 -3.0519401148 0 1.8919584764 -0.392251094 -3.8525206889 0 2.5357939873 4.4762005294 0.588963477 0 2.7678489952 3.3714543713 1.96236401 0 4.0256432441 4.54657269 1.5493428566 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8132,-1.2545,1.1626;.3565,1.6351,.6958;-3.879,.3636,1.2959;3.1759,-.2391,1.4846;-2.6525,-.707,.2211;2.2172,.7816,.1197;-2.2878,.0368,-1.1512;-3.1504,-2.149,-.2916;1.805,-.0171,-1.2126;2.9888,2.0481,-.5128;-.2837,.3609,1.8532;-1.4305,-.5471,-2.1971;-4.0832,-3.0291,.4279;2.7967,-.8223,-1.9432;3.951,2.8906,.2101;-1.0922,.5611,-3.164;-3.404,-3.7806,1.5507;2.1565,-1.2561,-3.2397;3.2684,3.8758,1.1334;-1.122,.8369,2.363;.484,.1214,2.5884;-.5369,-.9552,-1.7249;-1.9936,-1.352,-2.6721;-4.9178,-2.4234,.7853;-4.4418,-3.7028,-.3488;3.6832,-.2081,-2.1145;3.0633,-1.6748,-1.3158;4.6425,2.238,.7461;4.491,3.3963,-.5891;-.4931,.1511,-3.9803;-2.0002,.9979,-3.5865;-.5139,1.3446,-2.67;-4.1126,-4.5029,1.9662;-2.532,-4.3259,1.182;-3.0913,-3.1102,2.3536;2.8673,-1.8731,-3.7963;1.2577,-1.8471,-3.0519;1.892,-.3923,-3.8525;2.5358,4.4762,.589;2.7678,3.3715,1.9624;4.0256,4.5466,1.5493; 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 Ethion CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 617 A 598 A 598 944 617 101 101 2694.6574075825 41 41 41 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 -0.0542673276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.152080 0.000000 3.469200 4.462831 0.000000 4.128847 3.476095 7.083116 0.000000 2.137520 3.842528 1.950862 5.982064 0.000000 3.796869 2.126621 6.222717 1.955472 5.093113 0.000000 3.032420 3.599812 2.937267 6.072514 1.603034 4.739679 0.000000 2.894335 5.252892 3.060160 6.842810 1.609399 6.129266 2.502188 0.000000 3.745330 2.910346 6.224648 3.033727 4.732960 1.607074 4.093624 5.472568 0.000000 5.307394 2.925753 7.299012 3.042331 6.320815 1.612265 5.682824 7.439966 2.481103 0.000000 1.834848 1.836576 3.638287 3.530480 3.068432 3.071893 3.626042 4.372368 3.728914 4.376488 0.000000 3.488356 4.040361 4.361838 5.904967 2.714120 4.520878 1.472957 3.025686 3.423279 5.394582 4.306325 0.000000 3.792399 6.445001 3.507960 7.848286 2.735298 7.369618 3.888064 1.470507 6.814290 8.756447 5.287733 4.481888 0.000000 4.781613 4.354066 7.514228 3.497746 5.864383 2.676524 5.216992 6.313083 1.471573 3.212797 5.030062 4.243739 7.604258 0.000000 6.386375 3.838241 8.299005 3.466960 7.519868 2.731705 6.994236 8.722282 3.883824 1.469153 5.199174 6.824428 9.981904 4.444687 0.000000 4.700394 4.260393 5.262764 6.361354 3.937255 4.667259 2.399085 4.453284 3.540683 5.088622 5.085918 1.509186 5.893854 4.304375 6.499620 0.000000 3.639317 6.648510 4.179152 7.472769 3.432135 7.379661 4.808237 2.473929 6.995266 8.893782 5.194253 5.328765 1.512199 7.707614 10.019892 6.813478 0.000000 5.310322 5.204581 7.721641 4.938919 5.950268 3.929524 5.077927 6.136110 2.401631 4.364161 5.874290 3.802211 7.451797 1.509573 5.684764 3.723215 7.761495 0.000000 6.555918 3.700172 7.965426 4.130875 7.542645 3.421567 7.129420 8.917947 4.774943 2.475664 5.048798 7.261819 10.110500 5.635657 1.512909 6.962030 10.164492 6.833499 0.000000 2.431035 2.366962 2.993988 4.516697 3.051804 4.023123 3.788000 4.480693 4.699084 5.160953 1.090482 4.775415 5.240173 6.054098 5.881092 5.533967 5.214305 6.820512 5.479296 0.000000 2.368273 2.426766 4.556848 2.931675 4.015918 3.087815 4.655614 5.163108 4.026431 4.427602 1.089551 5.197405 5.954251 5.174473 5.034338 5.980658 5.605324 6.217907 4.895477 1.772469 0.000000 2.916042 3.656200 4.694112 4.959666 2.885203 3.742129 2.092580 3.210884 2.574280 4.787351 3.820859 1.090014 4.638092 3.343321 6.218940 2.163060 5.189667 3.104789 6.781492 4.501611 4.561339 0.000000 4.013407 5.078264 4.716310 6.726069 3.036602 5.484193 2.080482 2.764081 4.282674 6.406741 5.131865 1.091118 4.097432 4.874224 7.851391 2.171297 5.071395 4.189834 8.336671 5.559026 5.998507 1.782302 0.000000 4.284491 6.655713 3.017859 8.412401 2.897604 7.850053 4.089014 2.087796 7.414747 9.175691 5.510729 4.957436 1.091395 8.337959 10.354953 6.256185 2.172408 8.222518 10.335190 5.246634 6.237543 5.258257 4.653232 0.000000 4.630888 7.253138 4.422406 8.566629 3.535688 8.041784 4.389558 2.021187 7.304272 9.397426 6.217071 4.737282 1.088876 7.951964 10.687510 6.109483 2.165843 7.607949 10.912328 6.243667 6.893098 4.968981 4.113068 1.774725 0.000000 5.661383 4.728844 8.315348 3.634805 6.770870 2.849559 6.053127 7.333979 2.092214 2.852692 5.639358 5.125606 8.645141 1.092013 3.882990 4.949526 8.742111 2.166820 5.234418 6.650500 5.697442 4.303352 5.817640 9.343098 9.019130 0.000000 4.620215 4.725317 7.692379 3.148989 5.997445 2.968165 5.620609 6.315371 2.083702 3.809165 5.038741 4.716275 7.479833 1.091557 4.894777 5.067939 7.380916 2.167775 6.070368 6.112150 5.012213 3.694148 5.245583 8.286974 7.834170 1.781339 0.000000 6.491174 4.328455 8.742554 2.971905 7.884515 2.897566 7.514927 9.002862 4.119898 2.087099 5.386701 7.300750 10.197160 4.472752 1.091510 7.140609 10.080577 5.854560 2.172671 6.148705 5.016708 6.567230 8.283108 10.636277 10.909432 3.884191 4.696278 0.000000 7.268590 4.674038 9.099884 4.387005 8.277862 3.536878 7.586436 9.446136 4.388035 2.019986 6.162485 7.293872 10.762778 4.743582 1.089099 6.770587 10.882028 5.841286 2.165967 6.838920 6.072697 6.745763 8.302713 11.148279 11.412670 3.996437 5.318113 1.774111 0.000000 5.341105 4.979033 6.272854 6.593873 4.801205 4.955094 3.352267 5.094923 3.601378 5.267375 5.841065 2.132195 6.514186 3.989955 6.694367 1.092439 7.384001 3.090161 7.360194 6.411189 6.641073 2.512531 2.494428 6.994086 6.605451 4.588221 4.804358 7.284850 6.846403 0.000000 5.388502 4.929377 5.269762 7.351079 4.222598 5.618623 2.633796 4.699202 4.598438 5.953153 5.739581 2.154575 6.055648 5.387373 7.308435 1.092594 7.155103 4.741253 7.636613 6.016108 6.713338 3.069491 2.521589 6.271398 6.208091 5.993551 6.159491 8.027160 7.541393 1.773054 0.000000 4.640400 3.488707 5.292918 5.777847 4.140198 3.944389 2.676470 4.981262 3.058733 4.173368 4.634679 2.154610 6.439399 4.022904 5.533587 1.091925 7.241170 3.770871 5.931174 5.094949 5.490254 2.486544 3.075876 6.747687 6.803811 4.509475 4.873134 6.249558 5.795602 1.772527 1.780227 0.000000 4.699373 7.698163 4.918003 8.457757 4.425597 8.449915 5.801506 3.400633 8.077435 9.974447 6.191078 6.338345 2.130611 8.750308 11.080079 7.815776 1.093799 8.771847 11.197116 6.133034 6.549786 6.244671 5.994346 2.523343 2.471430 9.791369 8.382333 11.116641 11.956108 8.373858 8.096528 8.284806 0.000000 3.519761 6.641833 4.880491 7.026684 3.746237 7.054788 4.953506 2.700496 6.565814 8.601120 5.241349 5.187569 2.157932 7.101918 9.749460 6.696587 1.092529 7.138500 10.045703 5.480636 5.554576 4.877736 4.897762 3.077153 2.525605 8.151804 6.676504 9.733920 10.587386 7.130945 7.166921 7.146012 1.773252 0.000000 3.170466 6.095331 3.715700 6.948054 3.242702 6.950953 4.778399 2.815025 6.801354 8.472929 4.492337 5.480509 2.167733 7.639683 9.497193 6.922350 1.091834 7.890652 9.525678 4.411039 4.825007 5.272839 5.436329 2.503516 3.078661 8.618514 7.307799 9.539297 10.415589 7.583199 7.304222 7.191961 1.769975 1.778616 0.000000 6.206399 6.228228 8.743392 5.536584 6.925869 4.775429 6.100740 6.969316 3.353899 5.115799 6.843724 4.773585 8.215216 2.131439 6.318128 4.690716 8.459216 1.093464 7.583710 7.822732 7.100944 4.089219 5.016308 9.049971 8.285836 2.503279 2.496192 6.378591 6.378835 3.927241 5.655037 4.801526 9.425572 7.742925 8.651967 0.000000 4.733064 5.194589 7.083588 5.181286 5.225157 4.229610 4.442097 5.209745 2.651719 4.961453 5.595675 3.106015 6.483159 2.155892 6.351442 3.366629 6.830359 1.092019 7.369653 6.495219 6.023910 2.403540 3.310593 7.293368 6.575242 3.073792 2.510862 6.524616 6.634278 2.814227 4.358211 3.670351 7.815033 6.199408 7.051851 1.773592 0.000000 5.763027 5.211074 7.770615 5.491535 6.111124 4.154727 4.995136 6.418062 2.667853 4.279189 6.152728 3.715310 7.808815 2.156108 5.614414 3.207538 8.289931 1.091662 6.705967 7.016197 6.613019 3.277662 4.172766 8.485762 7.959370 2.502632 3.074428 5.969192 5.635441 2.449504 4.141567 3.194260 9.317174 7.771230 8.410457 1.774054 1.777610 0.000000 6.662219 3.582241 7.652655 4.842065 7.342967 3.737937 6.782570 8.775034 4.895886 2.704638 5.146226 6.980489 10.008341 5.878317 2.158797 6.524970 10.216734 6.903764 1.092509 5.456293 5.212652 6.655482 8.069548 10.158730 10.791736 5.528847 6.460719 3.077742 2.525220 6.982785 7.078720 5.452399 11.257074 10.174084 9.608890 7.723613 7.407709 6.621414 0.000000 5.904452 3.230080 7.326132 3.664771 7.003264 3.225895 6.809823 8.401255 4.742359 2.815469 4.288042 7.091001 9.500473 5.730834 2.168258 7.005567 9.455896 6.989258 1.091878 4.659968 4.021276 6.575487 8.152321 9.697201 10.361704 5.501997 6.024780 2.505656 3.078920 7.504676 7.691422 6.028025 10.456841 9.378027 8.746069 7.789592 7.393065 6.981801 1.777792 0.000000 7.564116 4.761037 8.946798 4.860926 8.600093 4.414737 8.215250 9.985738 5.778141 3.401525 6.015200 8.351701 11.153577 6.521791 2.131048 8.018240 11.159858 7.752407 1.093777 6.397017 5.762374 7.861729 9.425745 11.364430 11.972964 6.012335 6.916658 2.520953 2.472352 8.385503 8.676450 6.975909 12.177732 11.038991 10.484413 8.433869 8.349419 7.623957 1.773959 1.770180 0.000000 C9H22O4P2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2769,-.5999,-1.1488;1.0654,-1.2284,.8647;-3.3285,-1.8291,1.3642;2.7252,-.7536,-2.1524;-2.6277,-.2437,.4691;2.3983,-.0921,-.3415;-1.8879,.7265,1.5088;-3.672,.7508,-.2454;1.7642,1.3797,-.2213;3.6844,.0526,.6199;-.1397,-1.8222,-.3876;-1.3074,2.0299,1.1429;-4.9395,.3434,-.8698;2.3484,2.5121,-.9575;4.8699,-.8138,.5709;-.4578,2.48,2.3062;-4.7303,-.253,-2.2436;1.6671,3.7667,-.4672;4.6294,-2.1509,1.2366;-.7162,-2.5969,.1191;.3974,-2.2733,-1.2213;-.7142,1.9032,.2373;-2.1341,2.7143,.9461;-5.4462,-.3485,-.1948;-5.5061,1.272,-.9158;3.4232,2.5328,-.7652;2.175,2.3442,-2.0221;5.1708,-.9237,-.4726;5.6264,-.2331,1.0969;-.0476,3.4684,2.0862;-1.0545,2.5481,3.2189;.372,1.7898,2.4711;-5.7081,-.4225,-2.7034;-4.1628,.4289,-2.8813;-4.2077,-1.2103,-2.1925;2.0705,4.6246,-1.0122;.5904,3.7197,-.6432;1.8465,3.9169,.5991;4.2693,-2.0174,2.2594;3.907,-2.7534,.6821;5.5754,-2.6988,1.2711; 0.3572712 0.1367022 0.1275094 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= 598 RedAO= T EigKep= 1.04D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 603 598 600 603 603 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.11915224301 -2933.11915224 1 2.927034653387e+03 -1.233840125202e+04 3.783632619235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414804362 LenY= 1414423056 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 4.7623 260.34 0.0144 0.000 97 102 -0.11809 99 102 -0.14824 100 102 0.19047 101 102 0.61889 101 103 0.14188 -2932.94414044 2 Singlet-A 4.8253 256.95 0.0043 0.000 100 102 0.62298 100 103 -0.16056 101 102 -0.19130 101 103 -0.14029 3 Singlet-A 5.1290 241.73 0.1121 0.000 98 103 -0.17071 99 102 0.63215 101 102 0.16376 101 103 -0.13193 4 Singlet-A 5.2361 236.79 0.0063 0.000 97 102 -0.11511 98 102 0.61704 99 103 -0.22965 5 Singlet-A 5.2945 234.17 0.0567 0.000 97 102 0.53177 99 102 0.12333 99 103 -0.13034 100 102 0.14702 101 103 0.33620 6 Singlet-A 5.4167 228.89 0.0035 0.000 96 102 0.13722 97 102 -0.33410 97 103 -0.13907 100 102 0.10574 100 103 0.21398 101 102 -0.16674 101 103 0.47948 7 Singlet-A 5.5123 224.92 0.0438 0.000 96 102 0.29270 97 102 0.14240 97 103 -0.18726 100 102 0.15307 100 103 0.46653 101 103 -0.23108 101 104 -0.17511 8 Singlet-A 5.5937 221.65 0.0039 0.000 96 102 0.46205 97 103 -0.19045 100 103 -0.38328 100 104 0.15067 101 104 -0.13290 9 Singlet-A 5.6474 219.54 0.0420 0.000 96 102 0.16160 99 103 -0.12339 100 104 0.15375 101 103 -0.11411 101 104 0.57891 101 105 -0.17940 10 Singlet-A 5.6949 217.71 0.0053 0.000 98 102 0.26321 98 103 -0.11430 98 104 -0.14084 99 103 0.59575 101 104 0.10642 PT23977S 2024-09-20T07:14:30.000 -88.87126 -88.86983 -88.81912 -88.81899 -77.19878 -77.19799 -19.16654 -19.16558 -19.16436 -19.16281 -10.24621 -10.23358 -10.23199 -10.23049 -10.22867 -10.16076 -10.16024 -10.15966 -10.15854 -7.95793 -7.95650 -7.90701 -7.90687 -6.68083 -6.68019 -5.92154 -5.92002 -5.91823 -5.91677 -5.91168 -5.91037 -5.87150 -5.87121 -5.86375 -5.86364 -5.86338 -5.86336 -4.84319 -4.84231 -4.84220 -4.84151 -4.84110 -4.84069 -1.08556 -1.08449 -1.04316 -1.04232 -0.83637 -0.79810 -0.78461 -0.76332 -0.76126 -0.75093 -0.73297 -0.71899 -0.66742 -0.65210 -0.63322 -0.63176 -0.62473 -0.56859 -0.56023 -0.52653 -0.52438 -0.51022 -0.49381 -0.48551 -0.48026 -0.47268 -0.46925 -0.45806 -0.44807 -0.44143 -0.42888 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0.28348 0.28900 0.29609 0.29649 0.30266 0.30592 0.30831 0.31130 0.31159 0.31761 0.32179 0.32575 0.32779 0.33440 0.33692 0.34030 0.34449 0.35225 0.35342 0.35497 0.36016 0.36182 0.36565 0.36826 0.37548 0.37686 0.37770 0.38457 0.38818 0.38944 0.39562 0.40316 0.40746 0.41121 0.41468 0.42375 0.42723 0.42937 0.43479 0.44544 0.45641 0.46405 0.47075 0.47147 0.49136 0.49905 0.50527 0.51199 0.51919 0.52956 0.53743 0.54244 0.54787 0.55096 0.55746 0.56248 0.56555 0.57970 0.58586 0.59300 0.59492 0.61115 0.62239 0.62736 0.62888 0.63243 0.63504 0.64532 0.64962 0.65615 0.66183 0.66761 0.67863 0.68067 0.68881 0.69303 0.69448 0.69521 0.70047 0.70589 0.70729 0.71099 0.71413 0.72011 0.72027 0.73010 0.73426 0.74455 0.74465 0.74926 0.75035 0.75257 0.76002 0.76909 0.77430 0.77806 0.78877 0.79728 0.80095 0.81536 0.81857 0.83835 0.84134 0.84491 0.85322 0.86657 0.86722 0.87589 0.88235 0.89106 0.89862 0.90095 0.90248 0.91316 0.92605 0.93653 0.95135 0.95607 0.96801 0.97282 0.98372 0.98932 0.99417 1.00496 1.01240 1.01964 1.02276 1.03459 1.04546 1.05151 1.06068 1.07312 1.07680 1.08638 1.09866 1.11035 1.13308 1.14304 1.15355 1.16231 1.18773 1.19397 1.20357 1.21138 1.23467 1.24150 1.24697 1.25612 1.26077 1.26974 1.27476 1.27893 1.29813 1.30354 1.30673 1.31518 1.33519 1.35832 1.36363 1.39687 1.43143 1.43453 1.46157 1.47075 1.47381 1.48778 1.52961 1.53081 1.53639 1.53817 1.54555 1.55191 1.56128 1.56807 1.57568 1.57689 1.58029 1.58250 1.58763 1.59448 1.60955 1.62031 1.62299 1.62835 1.63241 1.63563 1.63878 1.64108 1.64986 1.65427 1.66394 1.66486 1.66770 1.67745 1.68009 1.68558 1.69856 1.70349 1.71256 1.72673 1.72892 1.74163 1.75407 1.76090 1.76828 1.77304 1.77521 1.78061 1.78977 1.79648 1.80335 1.80864 1.81976 1.82362 1.83596 1.84105 1.85442 1.85881 1.86648 1.87338 1.88068 1.88638 1.89697 1.91146 1.92464 1.94776 1.96222 1.96639 1.97857 1.98577 1.99118 2.01136 2.02883 2.03972 2.04595 2.06143 2.06745 2.08422 2.10324 2.11295 2.11599 2.12625 2.13766 2.14228 2.18275 2.18788 2.19064 2.19874 2.22128 2.27616 2.28311 2.28663 2.30209 2.32776 2.32915 2.34905 2.36566 2.46488 2.46731 2.47069 2.48857 2.49074 2.49222 2.49526 2.49993 2.50745 2.51345 2.52679 2.53402 2.54459 2.54992 2.57722 2.57879 2.58521 2.59192 2.60015 2.60511 2.61837 2.62273 2.63169 2.63380 2.63865 2.64667 2.64973 2.66099 2.67524 2.68818 2.70639 2.71311 2.72025 2.73674 2.75400 2.79037 2.79705 2.82469 2.83227 2.83581 2.84400 2.84826 2.85838 2.86996 2.87807 2.88155 2.89457 2.91224 2.92115 2.93326 2.93890 2.96125 2.97139 2.98316 3.02708 3.03572 3.06586 3.09055 3.09418 3.10380 3.10895 3.22753 3.23346 3.24798 3.27848 3.28454 3.31834 3.33540 3.43276 3.44441 3.69981 3.80682 3.80850 3.80883 3.81037 3.81763 3.81909 3.81997 3.83445 3.84287 3.84349 3.84436 3.84908 3.96099 3.97116 3.98812 3.99622 4.22391 4.22655 4.23768 4.24423 5.03778 5.03847 5.07196 5.08023 5.09418 5.10370 5.14043 5.21691 5.44069 5.44948 5.47525 5.48678 7.15581 7.19961 7.92455 7.94075 7.98304 7.99908 13.93564 13.96397 13.97816 13.98562 13.99193 14.01693 17.34686 17.35959 17.36850 17.37707 17.38719 17.41159 17.41711 17.45922 17.49856 17.50739 17.51800 17.54291 23.78559 23.84785 23.84939 23.86046 23.87454 23.97719 23.97817 23.98384 23.99226 49.88949 49.89343 49.89674 49.89953 163.28388 163.34032 189.11594 189.13148 189.18044 189.19870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.850383 0.857825 0.033520 0.000933 -0.993893 -0.966279 0.003429 -0.061684 0.060609 -0.024213 -1.097665 -0.133372 -0.126599 -0.292455 -0.178692 -0.642473 -0.530733 -0.466046 -0.555487 0.280513 0.293140 0.191582 0.207240 0.198613 0.190202 0.216215 0.219908 0.198248 0.193223 0.174667 0.167209 0.185037 0.171514 0.169659 0.180846 0.172988 0.166417 0.165457 0.170094 0.180284 0.169835 -0.00000 2.6154 4.7127 -2.0441 5.7644 -134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3739 16.8348 4.2278 -21.0626 -7.4876 21.6065 0.3739 32.7309 65.9357 4.7125 36.7851 30.2990 -30.4852 -5.1250 23.1268 -4.8705 -29.2372 -6964.4593 -2381.9899 -1801.5032 -266.2007 483.8673 11.3212 -0.4468 116.5200 9.0774 -1762.4648 -1705.5372 -701.0793 -38.8018 1.8703 -15.3262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ALCAMI 2024-09-20T00:00:00.000 0 Electronicspectrum Ethion CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.1191522 RMSD=1.869e-09 PG=C01 [X(C9H22O4P2S4)] 0 -0.8131948399 -1.2544539995 1.1625802266 0 0.3565413652 1.6350938159 0.6958486468 0 -3.8790349684 0.3636261308 1.2959484895 0 3.1758712818 -0.2390617999 1.4846186776 0 -2.6524874082 -0.7070047179 0.2211486896 0 2.2171829022 0.7815544254 0.1196537573 0 -2.2877913622 0.0368299578 -1.1512306617 0 -3.1503628542 -2.1490151368 -0.2915802396 0 1.8050166003 -0.017130677 -1.2126026551 0 2.9887547746 2.0480521725 -0.5128477167 0 -0.2836798945 0.3608791024 1.8532179573 0 -1.430539453 -0.5470966982 -2.1970568318 0 -4.0832340785 -3.0290908516 0.427869939 0 2.7966509898 -0.8223380995 -1.9432388779 0 3.950967566 2.8905873559 0.210125967 0 -1.0922242629 0.5611269713 -3.1640246507 0 -3.4040411596 -3.7806252425 1.5506515628 0 2.1565147168 -1.2560942384 -3.2397312665 0 3.2684212448 3.8758109777 1.1333589579 0 -1.1219651794 0.8368644315 2.3629890563 0 0.4839611704 0.1214432769 2.5884175474 0 -0.5368841405 -0.9552107383 -1.7248766328 0 -1.9935794325 -1.3520060723 -2.6720788495 0 -4.9178315846 -2.4234161332 0.7852896704 0 -4.4417540697 -3.7027945489 -0.3488140925 0 3.6831795521 -0.2081419521 -2.1144768169 0 3.0633355692 -1.6747811576 -1.3157705231 0 4.642507316 2.2379974256 0.7461231455 0 4.4909869272 3.3963209477 -0.5890918253 0 -0.4931062629 0.1510764215 -3.9803203031 0 -2.0002368776 0.9979361465 -3.5864858094 0 -0.5139336709 1.3445955383 -2.6700037942 0 -4.1125796488 -4.502884327 1.9662379761 0 -2.5320455489 -4.3259181855 1.1820062892 0 -3.0912724389 -3.1101606698 2.3536181804 0 2.8672705086 -1.8730873276 -3.7963368836 0 1.2576656125 -1.8471187283 -3.0519401148 0 1.8919584764 -0.392251094 -3.8525206889 0 2.5357939873 4.4762005294 0.588963477 0 2.7678489952 3.3714543713 1.96236401 0 4.0256432441 4.54657269 1.5493428566 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C9H22O4P2S4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8132,-1.2545,1.1626;.3565,1.6351,.6958;-3.879,.3636,1.2959;3.1759,-.2391,1.4846;-2.6525,-.707,.2211;2.2172,.7816,.1197;-2.2878,.0368,-1.1512;-3.1504,-2.149,-.2916;1.805,-.0171,-1.2126;2.9888,2.0481,-.5128;-.2837,.3609,1.8532;-1.4305,-.5471,-2.1971;-4.0832,-3.0291,.4279;2.7967,-.8223,-1.9432;3.951,2.8906,.2101;-1.0922,.5611,-3.164;-3.404,-3.7806,1.5507;2.1565,-1.2561,-3.2397;3.2684,3.8758,1.1334;-1.122,.8369,2.363;.484,.1214,2.5884;-.5369,-.9552,-1.7249;-1.9936,-1.352,-2.6721;-4.9178,-2.4234,.7853;-4.4418,-3.7028,-.3488;3.6832,-.2081,-2.1145;3.0633,-1.6748,-1.3158;4.6425,2.238,.7461;4.491,3.3963,-.5891;-.4931,.1511,-3.9803;-2.0002,.9979,-3.5865;-.5139,1.3446,-2.67;-4.1126,-4.5029,1.9662;-2.532,-4.3259,1.182;-3.0913,-3.1102,2.3536;2.8673,-1.8731,-3.7963;1.2577,-1.8471,-3.0519;1.892,-.3923,-3.8525;2.5358,4.4762,.589;2.7678,3.3715,1.9624;4.0256,4.5466,1.5493; 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 Ethion CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1101 A 987 A 987 1428 1101 101 101 2694.6574075825 41 41 41 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 -0.0542673276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.152080 0.000000 3.469200 4.462831 0.000000 4.128847 3.476095 7.083116 0.000000 2.137520 3.842528 1.950862 5.982064 0.000000 3.796869 2.126621 6.222717 1.955472 5.093113 0.000000 3.032420 3.599812 2.937267 6.072514 1.603034 4.739679 0.000000 2.894335 5.252892 3.060160 6.842810 1.609399 6.129266 2.502188 0.000000 3.745330 2.910346 6.224648 3.033727 4.732960 1.607074 4.093624 5.472568 0.000000 5.307394 2.925753 7.299012 3.042331 6.320815 1.612265 5.682824 7.439966 2.481103 0.000000 1.834848 1.836576 3.638287 3.530480 3.068432 3.071893 3.626042 4.372368 3.728914 4.376488 0.000000 3.488356 4.040361 4.361838 5.904967 2.714120 4.520878 1.472957 3.025686 3.423279 5.394582 4.306325 0.000000 3.792399 6.445001 3.507960 7.848286 2.735298 7.369618 3.888064 1.470507 6.814290 8.756447 5.287733 4.481888 0.000000 4.781613 4.354066 7.514228 3.497746 5.864383 2.676524 5.216992 6.313083 1.471573 3.212797 5.030062 4.243739 7.604258 0.000000 6.386375 3.838241 8.299005 3.466960 7.519868 2.731705 6.994236 8.722282 3.883824 1.469153 5.199174 6.824428 9.981904 4.444687 0.000000 4.700394 4.260393 5.262764 6.361354 3.937255 4.667259 2.399085 4.453284 3.540683 5.088622 5.085918 1.509186 5.893854 4.304375 6.499620 0.000000 3.639317 6.648510 4.179152 7.472769 3.432135 7.379661 4.808237 2.473929 6.995266 8.893782 5.194253 5.328765 1.512199 7.707614 10.019892 6.813478 0.000000 5.310322 5.204581 7.721641 4.938919 5.950268 3.929524 5.077927 6.136110 2.401631 4.364161 5.874290 3.802211 7.451797 1.509573 5.684764 3.723215 7.761495 0.000000 6.555918 3.700172 7.965426 4.130875 7.542645 3.421567 7.129420 8.917947 4.774943 2.475664 5.048798 7.261819 10.110500 5.635657 1.512909 6.962030 10.164492 6.833499 0.000000 2.431035 2.366962 2.993988 4.516697 3.051804 4.023123 3.788000 4.480693 4.699084 5.160953 1.090482 4.775415 5.240173 6.054098 5.881092 5.533967 5.214305 6.820512 5.479296 0.000000 2.368273 2.426766 4.556848 2.931675 4.015918 3.087815 4.655614 5.163108 4.026431 4.427602 1.089551 5.197405 5.954251 5.174473 5.034338 5.980658 5.605324 6.217907 4.895477 1.772469 0.000000 2.916042 3.656200 4.694112 4.959666 2.885203 3.742129 2.092580 3.210884 2.574280 4.787351 3.820859 1.090014 4.638092 3.343321 6.218940 2.163060 5.189667 3.104789 6.781492 4.501611 4.561339 0.000000 4.013407 5.078264 4.716310 6.726069 3.036602 5.484193 2.080482 2.764081 4.282674 6.406741 5.131865 1.091118 4.097432 4.874224 7.851391 2.171297 5.071395 4.189834 8.336671 5.559026 5.998507 1.782302 0.000000 4.284491 6.655713 3.017859 8.412401 2.897604 7.850053 4.089014 2.087796 7.414747 9.175691 5.510729 4.957436 1.091395 8.337959 10.354953 6.256185 2.172408 8.222518 10.335190 5.246634 6.237543 5.258257 4.653232 0.000000 4.630888 7.253138 4.422406 8.566629 3.535688 8.041784 4.389558 2.021187 7.304272 9.397426 6.217071 4.737282 1.088876 7.951964 10.687510 6.109483 2.165843 7.607949 10.912328 6.243667 6.893098 4.968981 4.113068 1.774725 0.000000 5.661383 4.728844 8.315348 3.634805 6.770870 2.849559 6.053127 7.333979 2.092214 2.852692 5.639358 5.125606 8.645141 1.092013 3.882990 4.949526 8.742111 2.166820 5.234418 6.650500 5.697442 4.303352 5.817640 9.343098 9.019130 0.000000 4.620215 4.725317 7.692379 3.148989 5.997445 2.968165 5.620609 6.315371 2.083702 3.809165 5.038741 4.716275 7.479833 1.091557 4.894777 5.067939 7.380916 2.167775 6.070368 6.112150 5.012213 3.694148 5.245583 8.286974 7.834170 1.781339 0.000000 6.491174 4.328455 8.742554 2.971905 7.884515 2.897566 7.514927 9.002862 4.119898 2.087099 5.386701 7.300750 10.197160 4.472752 1.091510 7.140609 10.080577 5.854560 2.172671 6.148705 5.016708 6.567230 8.283108 10.636277 10.909432 3.884191 4.696278 0.000000 7.268590 4.674038 9.099884 4.387005 8.277862 3.536878 7.586436 9.446136 4.388035 2.019986 6.162485 7.293872 10.762778 4.743582 1.089099 6.770587 10.882028 5.841286 2.165967 6.838920 6.072697 6.745763 8.302713 11.148279 11.412670 3.996437 5.318113 1.774111 0.000000 5.341105 4.979033 6.272854 6.593873 4.801205 4.955094 3.352267 5.094923 3.601378 5.267375 5.841065 2.132195 6.514186 3.989955 6.694367 1.092439 7.384001 3.090161 7.360194 6.411189 6.641073 2.512531 2.494428 6.994086 6.605451 4.588221 4.804358 7.284850 6.846403 0.000000 5.388502 4.929377 5.269762 7.351079 4.222598 5.618623 2.633796 4.699202 4.598438 5.953153 5.739581 2.154575 6.055648 5.387373 7.308435 1.092594 7.155103 4.741253 7.636613 6.016108 6.713338 3.069491 2.521589 6.271398 6.208091 5.993551 6.159491 8.027160 7.541393 1.773054 0.000000 4.640400 3.488707 5.292918 5.777847 4.140198 3.944389 2.676470 4.981262 3.058733 4.173368 4.634679 2.154610 6.439399 4.022904 5.533587 1.091925 7.241170 3.770871 5.931174 5.094949 5.490254 2.486544 3.075876 6.747687 6.803811 4.509475 4.873134 6.249558 5.795602 1.772527 1.780227 0.000000 4.699373 7.698163 4.918003 8.457757 4.425597 8.449915 5.801506 3.400633 8.077435 9.974447 6.191078 6.338345 2.130611 8.750308 11.080079 7.815776 1.093799 8.771847 11.197116 6.133034 6.549786 6.244671 5.994346 2.523343 2.471430 9.791369 8.382333 11.116641 11.956108 8.373858 8.096528 8.284806 0.000000 3.519761 6.641833 4.880491 7.026684 3.746237 7.054788 4.953506 2.700496 6.565814 8.601120 5.241349 5.187569 2.157932 7.101918 9.749460 6.696587 1.092529 7.138500 10.045703 5.480636 5.554576 4.877736 4.897762 3.077153 2.525605 8.151804 6.676504 9.733920 10.587386 7.130945 7.166921 7.146012 1.773252 0.000000 3.170466 6.095331 3.715700 6.948054 3.242702 6.950953 4.778399 2.815025 6.801354 8.472929 4.492337 5.480509 2.167733 7.639683 9.497193 6.922350 1.091834 7.890652 9.525678 4.411039 4.825007 5.272839 5.436329 2.503516 3.078661 8.618514 7.307799 9.539297 10.415589 7.583199 7.304222 7.191961 1.769975 1.778616 0.000000 6.206399 6.228228 8.743392 5.536584 6.925869 4.775429 6.100740 6.969316 3.353899 5.115799 6.843724 4.773585 8.215216 2.131439 6.318128 4.690716 8.459216 1.093464 7.583710 7.822732 7.100944 4.089219 5.016308 9.049971 8.285836 2.503279 2.496192 6.378591 6.378835 3.927241 5.655037 4.801526 9.425572 7.742925 8.651967 0.000000 4.733064 5.194589 7.083588 5.181286 5.225157 4.229610 4.442097 5.209745 2.651719 4.961453 5.595675 3.106015 6.483159 2.155892 6.351442 3.366629 6.830359 1.092019 7.369653 6.495219 6.023910 2.403540 3.310593 7.293368 6.575242 3.073792 2.510862 6.524616 6.634278 2.814227 4.358211 3.670351 7.815033 6.199408 7.051851 1.773592 0.000000 5.763027 5.211074 7.770615 5.491535 6.111124 4.154727 4.995136 6.418062 2.667853 4.279189 6.152728 3.715310 7.808815 2.156108 5.614414 3.207538 8.289931 1.091662 6.705967 7.016197 6.613019 3.277662 4.172766 8.485762 7.959370 2.502632 3.074428 5.969192 5.635441 2.449504 4.141567 3.194260 9.317174 7.771230 8.410457 1.774054 1.777610 0.000000 6.662219 3.582241 7.652655 4.842065 7.342967 3.737937 6.782570 8.775034 4.895886 2.704638 5.146226 6.980489 10.008341 5.878317 2.158797 6.524970 10.216734 6.903764 1.092509 5.456293 5.212652 6.655482 8.069548 10.158730 10.791736 5.528847 6.460719 3.077742 2.525220 6.982785 7.078720 5.452399 11.257074 10.174084 9.608890 7.723613 7.407709 6.621414 0.000000 5.904452 3.230080 7.326132 3.664771 7.003264 3.225895 6.809823 8.401255 4.742359 2.815469 4.288042 7.091001 9.500473 5.730834 2.168258 7.005567 9.455896 6.989258 1.091878 4.659968 4.021276 6.575487 8.152321 9.697201 10.361704 5.501997 6.024780 2.505656 3.078920 7.504676 7.691422 6.028025 10.456841 9.378027 8.746069 7.789592 7.393065 6.981801 1.777792 0.000000 7.564116 4.761037 8.946798 4.860926 8.600093 4.414737 8.215250 9.985738 5.778141 3.401525 6.015200 8.351701 11.153577 6.521791 2.131048 8.018240 11.159858 7.752407 1.093777 6.397017 5.762374 7.861729 9.425745 11.364430 11.972964 6.012335 6.916658 2.520953 2.472352 8.385503 8.676450 6.975909 12.177732 11.038991 10.484413 8.433869 8.349419 7.623957 1.773959 1.770180 0.000000 C9H22O4P2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3014219999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;7;8;9;10;5;6;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0S0S0P0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2769,-.5999,-1.1488;1.0654,-1.2284,.8647;-3.3285,-1.8291,1.3642;2.7252,-.7536,-2.1524;-2.6277,-.2437,.4691;2.3983,-.0921,-.3415;-1.8879,.7265,1.5088;-3.672,.7508,-.2454;1.7642,1.3797,-.2213;3.6844,.0526,.6199;-.1397,-1.8222,-.3876;-1.3074,2.0299,1.1429;-4.9395,.3434,-.8698;2.3484,2.5121,-.9575;4.8699,-.8138,.5709;-.4578,2.48,2.3062;-4.7303,-.253,-2.2436;1.6671,3.7667,-.4672;4.6294,-2.1509,1.2366;-.7162,-2.5969,.1191;.3974,-2.2733,-1.2213;-.7142,1.9032,.2373;-2.1341,2.7143,.9461;-5.4462,-.3485,-.1948;-5.5061,1.272,-.9158;3.4232,2.5328,-.7652;2.175,2.3442,-2.0221;5.1708,-.9237,-.4726;5.6264,-.2331,1.0969;-.0476,3.4684,2.0862;-1.0545,2.5481,3.2189;.372,1.7898,2.4711;-5.7081,-.4225,-2.7034;-4.1628,.4289,-2.8813;-4.2077,-1.2103,-2.1925;2.0705,4.6246,-1.0122;.5904,3.7197,-.6432;1.8465,3.9169,.5991;4.2693,-2.0174,2.2594;3.907,-2.7534,.6821;5.5754,-2.6988,1.2711; 0.3572712 0.1367022 0.1275094 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= 987 RedAO= T EigKep= 6.39D-06 NBF= 987 NBsUse= 987 1.00D-06 EigRej= -1.00D+00 NBFU= 987 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= 1073 1073 1073 1073 1073 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2933.12492750365 -2933.23748229987 -0.112554796217 -2933.23141846143 0.006063838444 -2933.24185641439 -0.010437952958 -2933.24201899483 -0.000162580448 -2933.24202504645 -0.000006051619 -2933.24202566324 -0.000000616784 -2933.24202576207 -0.000000098835 -2933.24202576946 -0.000000007388 -2933.24202576992 -0.000000000456 -2933.24202576983 0.000000000086 -2933.24202577 11 2.926612473612e+03 -1.233904261402e+04 3.784573287477e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413134094 LenY= 1411920792 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. 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0.91925 0.92429 0.92867 0.93656 0.94201 0.94267 0.94431 0.95251 0.95653 0.96361 0.97091 0.97810 0.98158 0.98428 0.99096 1.00048 1.01268 1.01768 1.02384 1.02504 1.02811 1.03472 1.03542 1.04000 1.04462 1.05023 1.05339 1.05763 1.06221 1.06824 1.06951 1.07558 1.08352 1.08888 1.09488 1.09590 1.09763 1.10229 1.10411 1.10654 1.11609 1.11762 1.11964 1.12594 1.13000 1.13195 1.14199 1.14316 1.14593 1.15084 1.15536 1.15657 1.16170 1.16562 1.16985 1.17205 1.17306 1.17662 1.18573 1.19045 1.19360 1.19958 1.20062 1.20721 1.21028 1.21671 1.22475 1.22735 1.22876 1.23330 1.23702 1.24047 1.24172 1.24587 1.25066 1.26073 1.26216 1.26947 1.27129 1.27253 1.27902 1.28198 1.28440 1.28881 1.29235 1.30329 1.30765 1.31123 1.31545 1.32031 1.32494 1.33213 1.33345 1.33662 1.34707 1.35085 1.35584 1.36060 1.36422 1.37022 1.37180 1.37452 1.37871 1.38469 1.38898 1.39104 1.39603 1.40724 1.41100 1.41784 1.42271 1.42587 1.42929 1.43583 1.44080 1.44966 1.45195 1.45469 1.46214 1.46960 1.47448 1.47856 1.49490 1.49756 1.50645 1.50882 1.51078 1.51560 1.52374 1.52953 1.53762 1.54511 1.54889 1.55333 1.55747 1.56517 1.57238 1.57641 1.58356 1.59080 1.60500 1.61108 1.61851 1.62472 1.63177 1.64554 1.64885 1.66898 1.68097 1.68717 1.69545 1.69984 1.70112 1.71172 1.71785 1.71951 1.72515 1.73492 1.74617 1.75337 1.75788 1.76554 1.77594 1.78291 1.78489 1.79313 1.79382 1.80414 1.81023 1.82002 1.82396 1.83000 1.83962 1.85235 1.85995 1.86315 1.88119 1.88703 1.89143 1.89855 1.90757 1.91530 1.92474 1.92623 1.93009 1.93743 1.94427 1.95277 1.96063 1.97944 1.98685 1.99694 2.00765 2.01008 2.01583 2.02659 2.03381 2.03790 2.04736 2.04994 2.06001 2.06204 2.07901 2.08610 2.09569 2.09925 2.10503 2.10713 2.11514 2.12528 2.13540 2.14453 2.15423 2.16249 2.16630 2.17712 2.18992 2.19733 2.20795 2.21435 2.21636 2.22299 2.22885 2.23254 2.23889 2.24352 2.25239 2.25687 2.26364 2.27416 2.28249 2.28730 2.29332 2.30454 2.31659 2.32438 2.33424 2.33640 2.34380 2.35091 2.36149 2.37259 2.38179 2.40252 2.42482 2.45412 2.46136 2.47264 2.49525 2.50144 2.51143 2.51573 2.52613 2.54417 2.56908 2.58357 2.66399 2.67271 2.68137 2.70536 2.71507 2.72349 2.72873 2.75763 2.76998 2.79170 2.84407 2.85375 2.86558 2.86607 2.88964 2.89614 2.90418 2.90969 2.91736 2.92271 2.93864 2.95005 2.95635 2.95918 2.96511 2.97250 2.97573 3.00520 3.01369 3.03262 3.04398 3.05090 3.05385 3.06820 3.07361 3.07441 3.09019 3.09151 3.10948 3.11763 3.12091 3.12623 3.13108 3.15174 3.16413 3.18232 3.18668 3.20540 3.21472 3.22716 3.23275 3.23463 3.24238 3.24863 3.25186 3.25568 3.25916 3.27351 3.28027 3.28853 3.29274 3.30201 3.30274 3.31183 3.32500 3.33235 3.33841 3.35046 3.36857 3.37146 3.39083 3.39487 3.39992 3.40513 3.41356 3.43971 3.44654 3.46575 3.53212 3.54144 3.55251 3.55858 3.58327 3.58925 3.59834 3.60454 3.61109 3.62383 3.64925 3.65232 3.66132 3.67130 3.68473 3.69386 3.70531 3.70983 3.72772 3.75463 3.77118 3.80497 3.81427 3.82787 3.83999 3.84197 3.85438 3.85748 3.86029 3.86633 3.87885 3.88650 3.92488 3.92897 3.95254 3.95453 3.96842 3.97549 4.08043 4.08239 4.09946 4.10964 4.14871 4.15524 4.16218 4.16557 4.19630 4.22176 4.22732 4.23429 4.24599 4.25905 4.28519 4.29915 4.30453 4.30584 4.30956 4.31534 4.32114 4.32406 4.33346 4.33541 4.34067 4.34679 4.34921 4.35490 4.36494 4.37301 4.38080 4.38921 4.39183 4.39738 4.40670 4.41551 4.42009 4.42527 4.43345 4.44220 4.46135 4.47904 4.49914 4.50720 4.51655 4.52339 4.52722 4.54305 4.55226 4.55858 4.57674 4.57825 4.58973 4.60140 4.61843 4.62650 4.62964 4.63304 4.64667 4.65830 4.66179 4.67690 4.69004 4.69428 4.70497 4.71361 4.71770 4.72149 4.73521 4.74256 4.75111 4.75543 4.76881 4.78934 4.80386 4.80762 4.82238 4.83869 4.84938 4.87220 4.87750 4.88342 4.90161 4.92038 4.98406 5.01475 5.10190 5.11776 5.13768 5.14234 5.14916 5.16613 5.17670 5.18311 5.21165 5.21878 5.23623 5.24348 5.27301 5.29245 5.30089 5.31856 5.32996 5.33427 5.35724 5.37386 5.39782 5.42265 5.43006 5.44950 5.46686 5.47638 5.47748 5.51384 5.52400 5.53503 5.53824 5.56327 5.57204 5.58248 5.58308 5.58995 5.60482 5.65702 5.68052 5.68601 5.70347 5.72444 5.75428 5.75807 5.76450 5.77615 5.78623 5.79522 5.80510 5.81130 5.82268 5.83402 5.85696 5.87342 5.88200 5.88850 5.92056 5.93915 5.95089 5.96993 6.24787 6.26960 6.33213 6.33849 6.37411 6.38078 7.15913 7.18048 7.19997 7.20567 7.21166 7.21198 7.21980 7.22413 7.23071 7.24251 7.39879 7.40184 7.42835 7.43530 7.44436 7.45581 7.45943 7.47014 7.47194 7.59139 7.71599 7.71780 7.75583 7.76478 7.80086 7.88305 7.88591 7.88904 7.89669 7.95672 7.97288 7.97479 7.98460 8.05625 8.06526 8.14357 8.15986 8.22353 8.22553 8.22741 8.23087 8.23798 8.24201 8.25306 8.27515 8.28464 8.29841 8.37492 8.37560 8.39906 8.41069 14.21225 14.23926 14.26946 14.27496 14.30748 14.31206 14.38373 14.38817 14.40047 14.41711 14.42312 14.43898 14.45759 14.47550 14.48024 14.50097 14.52811 14.53955 14.70396 14.70858 14.78324 14.78816 14.87486 14.89191 14.90741 14.92197 17.46611 17.48170 17.49436 17.50022 17.51444 17.59094 17.73294 17.74723 17.81159 17.82440 17.91460 17.92581 24.00172 24.22926 24.23091 24.23857 24.25270 24.50373 24.50578 24.52336 24.52968 50.16462 50.16653 50.17377 50.18696 164.09577 164.11424 189.31401 189.34777 189.36370 189.41753 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S S P P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.106035 -0.108624 -0.590739 -0.652616 0.746208 0.597217 -0.478500 -0.522005 -0.342869 -0.511172 -0.401418 0.140798 0.163142 0.145557 0.120938 -0.671291 -0.532788 -0.554804 -0.540632 0.255364 0.252203 0.220580 0.182187 0.188974 0.168739 0.190703 0.188739 0.188031 0.173835 0.173948 0.159174 0.196960 0.169712 0.167208 0.185823 0.167427 0.180777 0.168243 0.165432 0.187680 0.167892 -0.00000 2.5809 4.9360 -1.7383 5.8349 -135.4061 -146.9548 -171.3295 -7.5682 21.6982 0.4339 15.8240 4.2754 -20.0993 -7.5682 21.6982 0.4339 33.9704 64.4067 6.0816 34.8297 33.5140 -27.6327 -5.1949 22.9928 -4.4159 -28.3822 -6985.3322 -2384.7384 -1795.4107 -260.2786 474.6935 9.3549 0.5361 112.2663 8.3513 -1758.0933 -1698.8068 -700.8169 -36.4721 2.7175 -15.6500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ALCAMI 2024-09-20T00:00:00.000 0 Single Point Ethion CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2933.2420258 RMSD=4.256e-09 Dipole=1.4704194,-0.9145375,-1.5071326 Quadrupole=-6.669044,6.4166574,0.2523866,19.8312408,-5.0364629,4.0516661 PG=C01 [X(C9H22O4P2S4)] 0 -0.8131948399 -1.2544539995 1.1625802266 0 0.3565413652 1.6350938159 0.6958486468 0 -3.8790349684 0.3636261308 1.2959484895 0 3.1758712818 -0.2390617999 1.4846186776 0 -2.6524874082 -0.7070047179 0.2211486896 0 2.2171829022 0.7815544254 0.1196537573 0 -2.2877913622 0.0368299578 -1.1512306617 0 -3.1503628542 -2.1490151368 -0.2915802396 0 1.8050166003 -0.017130677 -1.2126026551 0 2.9887547746 2.0480521725 -0.5128477167 0 -0.2836798945 0.3608791024 1.8532179573 0 -1.430539453 -0.5470966982 -2.1970568318 0 -4.0832340785 -3.0290908516 0.427869939 0 2.7966509898 -0.8223380995 -1.9432388779 0 3.950967566 2.8905873559 0.210125967 0 -1.0922242629 0.5611269713 -3.1640246507 0 -3.4040411596 -3.7806252425 1.5506515628 0 2.1565147168 -1.2560942384 -3.2397312665 0 3.2684212448 3.8758109777 1.1333589579 0 -1.1219651794 0.8368644315 2.3629890563 0 0.4839611704 0.1214432769 2.5884175474 0 -0.5368841405 -0.9552107383 -1.7248766328 0 -1.9935794325 -1.3520060723 -2.6720788495 0 -4.9178315846 -2.4234161332 0.7852896704 0 -4.4417540697 -3.7027945489 -0.3488140925 0 3.6831795521 -0.2081419521 -2.1144768169 0 3.0633355692 -1.6747811576 -1.3157705231 0 4.642507316 2.2379974256 0.7461231455 0 4.4909869272 3.3963209477 -0.5890918253 0 -0.4931062629 0.1510764215 -3.9803203031 0 -2.0002368776 0.9979361465 -3.5864858094 0 -0.5139336709 1.3445955383 -2.6700037942 0 -4.1125796488 -4.502884327 1.9662379761 0 -2.5320455489 -4.3259181855 1.1820062892 0 -3.0912724389 -3.1101606698 2.3536181804 0 2.8672705086 -1.8730873276 -3.7963368836 0 1.2576656125 -1.8471187283 -3.0519401148 0 1.8919584764 -0.392251094 -3.8525206889 0 2.5357939873 4.4762005294 0.588963477 0 2.7678489952 3.3714543713 1.96236401 0 4.0256432441 4.54657269 1.5493428566