Gaussian 16 GINC-DEPAZ22 ALCAMI Optimization Malathion CONF889 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 87 87 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C10H19O6PS2)] C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 311.20716099999987 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0579,.0692,1.7383;-4.0964,-.3278,.6248;-2.2701,-.1391,.0643;.7743,2.165,.1625;3.0534,-2.5805,.2106;-1.5847,-1.3299,-.7438;-1.9631,1.1026,-.9034;1.1466,.416,-1.179;3.3975,-.4583,.834;.6807,.0311,1.1418;1.1859,-1.3861,.9568;.8897,.8816,-.0956;2.6612,-1.4011,.6575;.9655,3.0954,-.9238;4.4445,-2.7796,-.1056;.7212,4.4806,-.386;4.8014,-2.2348,-1.4685;-1.9566,-1.6012,-2.1072;-2.5292,2.3884,-.6257;1.2099,.5074,1.9713;1.0324,-1.9481,1.8822;.6432,-1.9178,.1775;1.9837,2.9942,-1.3037;.2742,2.8588,-1.734;5.0722,-2.3502,.6762;4.5737,-3.86,-.08;1.4209,4.734,.4103;-.2952,4.5947,-.0086;.8601,5.2007,-1.1919;4.162,-2.6564,-2.2442;5.8303,-2.5128,-1.6992;4.734,-1.1487,-1.5143;-3.0343,-1.5228,-2.2525;-1.6455,-2.6209,-2.3159;-1.4438,-.9195,-2.7834;-2.101,3.0792,-1.347;-2.2833,2.7222,.3834;-3.6119,2.3668,-.7456; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476275/Gau-1130981.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476275/" 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 Malathion CONF889 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 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 1 0 0 0 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 -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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.0772 1.8386 1.9197 1.5939 1.6039 1.3142 1.443 1.3208 1.4405 1.439 1.4322 1.2069 1.2092 1.5159 1.5159 1.0932 1.5055 1.0935 1.0883 1.5058 1.0915 1.091 1.5105 1.0907 1.0884 1.0899 1.0902 1.0897 1.0901 1.0905 1.0892 1.0903 1.0863 1.0886 1.0866 1.0909 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.7555 109.2511 103.4479 107.2733 118.9236 115.7411 100.9657 118.0464 118.9743 120.6671 120.1615 111.9682 112.5534 101.6867 112.2702 109.7982 107.9481 111.1077 109.2934 112.209 107.4974 109.9668 106.5518 124.8703 112.0555 123.0689 124.3938 111.5379 124.0487 107.6238 109.0128 109.5912 111.1562 111.2189 108.2107 112.1123 110.1233 104.2777 111.641 110.5608 107.7961 111.7576 111.7832 108.8517 108.7367 107.7528 107.8016 111.3406 108.7727 112.516 107.7195 108.6314 107.685 111.6012 106.5567 110.4152 108.9651 109.742 109.4854 106.6331 111.4048 110.7085 109.3114 109.3444 109.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 173.0321 45.4252 -60.7858 -83.1755 44.4149 159.6697 -166.8472 71.8579 -55.912 -78.4817 43.7435 173.56 0.0807 179.2645 177.5137 -61.8224 56.439 -0.5403 -178.9877 -80.8429 44.1044 159.5161 -41.5041 -160.3446 80.8413 174.2141 55.0168 -66.9354 -171.9962 -53.5328 64.4329 60.2621 178.7254 -63.3088 -59.8264 58.6369 176.6027 68.6931 -112.1059 -163.8764 15.3246 -42.7194 136.4816 -166.2412 15.3051 74.2179 -104.2358 -41.3982 140.1481 61.1327 -61.0047 -179.974 -58.1728 179.6898 60.7204 -178.818 59.0446 -59.9247 -55.0902 -173.6398 67.1359 -179.1958 62.2546 -56.9697 60.8043 -57.7453 -176.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 575 A 556 A 878 575 2136.4669714248 38 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= 556 RedAO= T EigKep= 3.48D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Berny optimization. local minimum Step number 21 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00241 0.00362 0.00578 0.00687 0.00840 0.01018 0.01086 0.01162 0.01679 0.02301 0.02718 0.03122 0.03491 0.04229 0.04441 0.05092 0.05147 0.05188 0.05351 0.05550 0.05644 0.05679 0.05716 0.05818 0.05895 0.05971 0.06112 0.06883 0.08585 0.09395 0.10219 0.10287 0.10726 0.10749 0.11462 0.11751 0.12465 0.13187 0.13218 0.13823 0.13863 0.14660 0.15543 0.15802 0.15946 0.15959 0.16001 0.16002 0.16018 0.16060 0.16070 0.16086 0.16134 0.16200 0.20238 0.20885 0.21257 0.21926 0.22301 0.22742 0.23172 0.23862 0.24688 0.24923 0.24967 0.25109 0.25162 0.25769 0.26184 0.27461 0.30642 0.31177 0.31464 0.31782 0.32619 0.34370 0.34424 0.34603 0.34659 0.34702 0.34731 0.34760 0.34768 0.34787 0.34821 0.34857 0.34863 0.34904 0.34945 0.34957 0.35008 0.35093 0.35226 0.35292 0.39322 0.39550 0.40020 0.41259 0.42888 0.45034 0.50770 0.53988 0.61438 0.63910 0.85793 1.00448 1.02159 -1.92556606e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.99652 3.53068 3.68590 3.03054 3.05345 2.50898 2.76846 2.52699 2.76861 2.75637 2.74541 2.29600 2.30116 2.88104 2.88271 2.06321 2.85480 2.06648 2.05599 2.85267 2.06259 2.06084 2.86323 2.06024 2.05771 2.06468 2.06385 2.06553 2.06479 2.06649 2.06290 2.06193 2.05500 2.05934 2.05435 2.06166 2.06107 1.83716 1.93472 1.78623 1.87607 2.07151 2.02176 1.74784 2.04289 2.05934 2.12877 2.12493 1.95566 1.97262 1.76857 1.95485 1.92986 1.87150 1.94938 1.91473 1.94307 1.86423 1.91197 1.87741 2.17499 1.95719 2.15076 2.16581 1.94164 2.17539 1.87162 1.88068 1.88539 1.96101 1.96048 1.90132 1.93478 1.89649 1.80988 1.95937 1.95046 1.90639 1.93778 1.93600 1.90287 1.90234 1.89143 1.89233 1.93187 1.90418 1.94093 1.89162 1.90147 1.89271 1.92351 1.83805 1.91498 1.92294 1.93399 1.92818 1.84419 1.92279 1.92071 1.92143 1.92413 1.92894 3.00649 0.78064 -1.05109 -1.41416 0.81442 2.81138 -2.91220 1.23556 -0.98201 -1.34519 0.82876 3.07916 0.02981 -3.13483 3.04956 -1.11886 0.93280 -0.01804 -3.13260 -1.43699 0.72407 2.75058 -0.99434 -3.06790 1.13990 3.11656 1.04164 -1.08960 -2.96771 -0.90409 1.17198 1.07745 3.14107 -1.06605 -1.00878 1.05485 3.13092 1.15732 -2.00695 -2.89686 0.22206 -0.77671 2.34221 -2.82275 0.34606 1.36687 -1.74750 -0.66162 2.50719 1.05745 -1.06058 3.14002 -1.00587 -3.12389 1.07670 3.12622 1.00820 -1.07439 -1.00351 -3.08353 1.11273 -3.12813 1.07504 -1.01189 1.00608 -1.07394 3.12232 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00007 0.00004 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00007 0.00007 0.00007 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00002 -0.00020 -0.00018 -0.00017 0.00004 0.00004 -0.00017 -0.00017 -0.00019 0.00006 0.00013 -0.00014 -0.00016 -0.00017 0.00006 0.00006 0.00006 -0.00026 -0.00027 -0.00026 -0.00022 -0.00027 -0.00026 -0.00026 -0.00031 -0.00030 -0.00018 -0.00024 -0.00022 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00033 0.00041 0.00037 0.00045 0.00036 0.00043 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00031 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0.00006 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00017 0.00016 0.00017 -0.00012 -0.00015 -0.00012 0.00003 0.00003 0.00002 -0.00026 -0.00023 -0.00020 0.00009 -0.00002 -0.00009 -0.00008 -0.00010 0.00010 0.00014 -0.00014 -0.00014 -0.00015 0.00022 0.00022 0.00022 -0.00012 -0.00013 -0.00013 -0.00009 -0.00017 -0.00018 -0.00011 -0.00018 -0.00019 -0.00007 -0.00015 -0.00016 0.00011 0.00001 0.00005 -0.00006 0.00004 -0.00007 0.00040 0.00044 0.00046 0.00050 0.00044 0.00048 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00037 -0.00041 -0.00037 -0.00039 -0.00043 -0.00038 -0.00038 -0.00041 -0.00037 3.99656 3.53059 3.68589 3.03058 3.05345 2.50894 2.76845 2.52698 2.76859 2.75637 2.74539 2.29601 2.30118 2.88106 2.88274 2.06321 2.85477 2.06648 2.05599 2.85266 2.06259 2.06084 2.86323 2.06024 2.05771 2.06468 2.06385 2.06553 2.06479 2.06649 2.06290 2.06193 2.05500 2.05934 2.05434 2.06167 2.06107 1.83717 1.93474 1.78618 1.87608 2.07153 2.02175 1.74784 2.04287 2.05935 2.12874 2.12493 1.95558 1.97269 1.76861 1.95483 1.92987 1.87148 1.94940 1.91469 1.94306 1.86418 1.91204 1.87743 2.17499 1.95719 2.15077 2.16581 1.94166 2.17537 1.87161 1.88070 1.88537 1.96102 1.96050 1.90130 1.93477 1.89651 1.80987 1.95936 1.95048 1.90638 1.93777 1.93601 1.90284 1.90235 1.89144 1.89234 1.93190 1.90417 1.94090 1.89164 1.90148 1.89269 1.92352 1.83804 1.91497 1.92294 1.93399 1.92819 1.84419 1.92281 1.92070 1.92143 1.92412 1.92893 3.00665 0.78080 -1.05092 -1.41428 0.81427 2.81126 -2.91217 1.23559 -0.98199 -1.34545 0.82853 3.07895 0.02989 -3.13485 3.04946 -1.11895 0.93270 -0.01795 -3.13246 -1.43713 0.72393 2.75043 -0.99412 -3.06768 1.14013 3.11644 1.04151 -1.08972 -2.96780 -0.90425 1.17181 1.07734 3.14089 -1.06624 -1.00885 1.05470 3.13076 1.15743 -2.00694 -2.89681 0.22200 -0.77667 2.34214 -2.82234 0.34650 1.36734 -1.74700 -0.66118 2.50767 1.05742 -1.06062 3.13998 -1.00591 -3.12395 1.07664 3.12618 1.00814 -1.07445 -1.00389 -3.08395 1.11236 -3.12852 1.07461 -1.01227 1.00571 -1.07435 3.12196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001271 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.510456e-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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1149 1.8684 1.9505 1.6037 1.6158 1.3277 1.465 1.3372 1.4651 1.4586 1.4528 1.215 1.2177 1.5246 1.5255 1.0918 1.5107 1.0935 1.088 1.5096 1.0915 1.0905 1.5152 1.0902 1.0889 1.0926 1.0921 1.093 1.0926 1.0935 1.0916 1.0911 1.0875 1.0898 1.0871 1.091 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.2617 110.851 102.3436 107.4911 118.6886 115.8382 100.1437 117.0492 117.9917 121.9693 121.7494 112.051 113.0228 101.3314 112.0048 110.5729 107.229 111.6914 109.7057 111.33 106.8127 109.5479 107.5679 124.6179 112.1389 123.2294 124.0919 111.2476 124.6408 107.236 107.7551 108.025 112.3578 112.3274 108.9373 110.8547 108.6608 103.6983 112.2636 111.7534 109.2281 111.0267 110.9245 109.0262 108.9962 108.3712 108.4228 110.6879 109.1012 111.2073 108.382 108.9462 108.4445 110.2093 105.3125 109.7201 110.1762 110.8095 110.4767 105.664 110.168 110.0488 110.0901 110.2443 110.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 172.2589 44.7275 -60.2231 -81.0256 46.6629 161.0801 -166.8568 70.7925 -56.265 -77.0737 47.4847 176.4226 1.7079 -179.6127 174.7269 -64.1062 53.4454 -1.0337 -179.4845 -82.3334 41.4864 157.5964 -56.9715 -175.778 65.3115 178.5658 59.6815 -62.4294 -170.0374 -51.8005 67.1496 61.7331 179.9701 -61.0799 -57.7987 60.4382 179.3883 66.3095 -114.9897 -165.9777 12.7231 -44.5021 134.1987 -161.7315 19.8279 78.3161 -100.1245 -37.9081 143.6513 60.5872 -60.7668 179.9096 -57.632 -178.986 61.6905 179.1193 57.7654 -61.5582 -57.497 -176.6735 63.7546 -179.2284 61.5951 -57.9768 57.6443 -61.5322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465458187 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0579,.0692,1.7383;-4.0964,-.3278,.6248;-2.2701,-.1391,.0643;.7743,2.165,.1625;3.0533,-2.5805,.2106;-1.5847,-1.3299,-.7438;-1.9631,1.1026,-.9034;1.1466,.416,-1.179;3.3975,-.4583,.834;.6807,.0311,1.1418;1.1859,-1.3862,.9568;.8897,.8816,-.0956;2.6612,-1.4011,.6575;.9654,3.0954,-.9238;4.4445,-2.7796,-.1056;.7212,4.4806,-.386;4.8014,-2.2348,-1.4685;-1.9566,-1.6012,-2.1072;-2.5292,2.3884,-.6257;1.2099,.5074,1.9713;1.0324,-1.9481,1.8822;.6432,-1.9178,.1775;1.9837,2.9942,-1.3037;.2742,2.8588,-1.734;5.0722,-2.3502,.6762;4.5737,-3.86,-.08;1.4209,4.734,.4103;-.2952,4.5947,-.0086;.8601,5.2007,-1.1919;4.162,-2.6564,-2.2442;5.8303,-2.5128,-1.6992;4.734,-1.1487,-1.5143;-3.0343,-1.5228,-2.2525;-1.6454,-2.6209,-2.3158;-1.4438,-.9195,-2.7834;-2.101,3.0792,-1.347;-2.2834,2.7222,.3834;-3.6119,2.3668,-.7456; 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0.3915402 0.1924443 0.1563788 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= 567 562 567 567 567 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 3.73D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 562 563 566 566 MxSgAt= 38 MxSgA2= 38. 1 -8.42329105e-01 1.11988723e+00 1.03191859e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002050762 0.000719753 0.013523501 -0.016985026 -0.002637160 0.003429718 0.004520292 -0.001095185 0.001337272 -0.001591339 0.007148705 0.008221849 -0.005623645 -0.010693886 -0.002312405 0.004477793 -0.001942699 0.002375325 0.004087103 -0.001996452 -0.006817663 0.002947477 -0.004599940 -0.013596606 0.010834700 0.011119959 0.002235010 0.003850120 0.000419553 0.002245232 -0.001902053 -0.004305498 0.000874975 -0.000021863 -0.004016247 0.005755725 -0.009846317 -0.000280520 0.002695161 0.001434665 0.007280849 -0.008186066 0.011975703 -0.004043041 -0.001220350 -0.000847892 0.003451795 0.000634248 0.001337951 0.001655133 -0.003538426 -0.001910983 -0.004452713 -0.011585224 -0.003653868 0.012746920 -0.000100212 -0.000306786 0.000751390 -0.001403430 0.001202113 -0.000314472 0.000255285 -0.000023626 0.000925776 -0.001513916 0.000733085 -0.002047057 0.000859468 -0.001079053 -0.002596710 0.000958779 -0.001816621 0.001886764 0.001212911 -0.001245790 -0.001120087 0.000180611 0.001428035 -0.000806077 0.001682620 -0.001690866 -0.001271045 0.000626297 0.000342628 0.001472763 -0.002050363 -0.001894072 -0.001173245 -0.000521871 0.002204123 -0.000769038 -0.000120365 -0.001298119 0.001745722 0.001352252 -0.001400476 0.000299984 0.001316566 0.000941734 -0.001433974 0.000919673 0.001281090 0.002140748 0.000757317 0.001287914 -0.000214276 -0.000913972 0.001393673 -0.000834124 0.000911358 -0.001091043 -0.001122366 -0.000480283 0.016985026 0.004473823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1982.06008473457 -1982.06008685609 -0.000002121527 -1982.06008686907 -0.000000012976 -1982.06008688136 -0.000000012293 -1982.06008688289 -0.000000001530 -1982.06008688306 -0.000000000166 -1982.06008688324 -0.000000000180 -1982.06008688320 0.000000000034 -1982.06008688 8 1.977069312912e+03 -8.925299245548e+03 2.845186824700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905315 LenY= 1414574115 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) PT113999.600S Wed Sep 4 21:45:29 2024 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.140502 -0.333917 -0.190495 0.115250 -0.051849 -0.005573 -0.048273 -0.220609 -0.337750 0.823267 -0.722583 -0.705607 -0.097699 -0.002035 -0.206740 -0.517693 -0.368536 -0.373844 -0.351088 0.283676 0.238461 0.279306 0.191419 0.196104 0.184282 0.181594 0.160665 0.160034 0.171352 0.159973 0.165096 0.160814 0.210572 0.195292 0.193204 0.191501 0.205926 0.207006 -0.00000 -88.87704 -88.82119 -77.20176 -19.18211 -19.17711 -19.16979 -19.16961 -19.13231 -19.12675 -10.32479 -10.31842 -10.24049 -10.22770 -10.22639 -10.22600 -10.22469 -10.19294 -10.16019 -10.15927 -7.96331 -7.90904 -6.68390 -5.92725 -5.92334 -5.91703 -5.87338 -5.86590 -5.86543 -4.84613 -4.84556 -4.84401 -1.12686 -1.11835 -1.09145 -1.04770 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2.28643 2.28941 2.31492 2.34216 2.35802 2.40372 2.44915 2.45426 2.46348 2.47507 2.48072 2.49773 2.50146 2.50411 2.51221 2.52069 2.52871 2.53960 2.55376 2.56301 2.57353 2.57692 2.59597 2.60020 2.60806 2.61925 2.62546 2.62961 2.64637 2.65264 2.66040 2.67662 2.68238 2.69362 2.70549 2.73895 2.74836 2.75801 2.78069 2.78586 2.80258 2.82561 2.83339 2.84470 2.85725 2.86228 2.87759 2.89221 2.89483 2.92160 2.92812 2.94153 2.96261 2.96472 2.99113 2.99954 3.00954 3.01588 3.02709 3.05309 3.06480 3.07240 3.09635 3.11835 3.14302 3.15907 3.18304 3.19858 3.21328 3.22272 3.24886 3.28103 3.28266 3.29995 3.35365 3.37027 3.41015 3.44667 3.57398 3.59661 3.64850 3.68574 3.79150 3.79748 3.80560 3.81625 3.81714 3.82174 3.82466 3.82748 3.83299 3.84578 3.85579 3.97515 3.99347 4.00726 4.03541 4.08805 4.10718 4.13163 4.16978 4.24343 4.25637 4.31632 5.04175 5.05747 5.07250 5.09342 5.10945 5.11211 5.12785 5.18683 5.24826 5.28610 5.35348 5.38307 5.46026 5.49149 5.61181 5.64110 5.87060 5.90654 7.15332 7.94918 7.98137 13.93835 13.96015 14.01300 17.34711 17.35511 17.36431 17.44821 17.50649 17.51886 23.78561 23.82352 23.84520 23.85934 23.86865 23.90988 23.93681 23.93782 23.97892 23.98094 49.89498 49.90012 49.90341 49.92955 49.99284 50.01809 163.27842 189.14324 189.17844 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.115739 -0.326590 -0.251186 0.085836 -0.057697 -0.035438 -0.056441 -0.220933 -0.336768 0.906169 -0.756421 -0.732561 -0.123457 0.019005 -0.188006 -0.527164 -0.375567 -0.336593 -0.318294 0.276063 0.239850 0.286871 0.194741 0.195927 0.185454 0.184190 0.162155 0.161236 0.173172 0.161209 0.166305 0.162396 0.204840 0.193781 0.197837 0.192931 0.199411 0.209479 -0.00000 -8.12423768e-01 1.22632277e+00 1.20771118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0650 3.1170 3.0697 4.8376 -134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609 -3.3238 5.1829 -1.8591 25.1634 5.9492 -1.2609 -169.9845 75.4493 22.2751 -7.7810 16.8616 48.5832 -5.4704 -13.1768 38.0431 -10.3716 -5479.2298 -2477.4437 -1014.3279 439.2317 -46.2001 122.5584 9.5756 66.5373 -47.3008 -1482.0938 -1200.4019 -577.8711 8.6174 47.2287 29.0621 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1982.0600869 7.845E-9 6.565E-6 -13.8816882,15.5369885,-1.6553003,-11.4093097,5.6247575,-1.2836721 C01 [X(C10H19O6P1S2)] 1.1528191 0.7753739 -1.3008727 0.000015448 -0.000011488 -0.000004141 0.000001569 0.000006590 -0.000003435 -0.000026513 0.000013126 0.000002246 0.000004539 -0.000008504 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,.0987,1.7841;-4.1712,-.3424,.5278;-2.2904,-.1386,.0532;.7714,2.2013,.2187;2.9904,-2.6103,.1486;-1.5536,-1.3427,-.7078;-1.9445,1.0833,-.9458;1.2119,.4582,-1.1376;3.424,-.5676,1.0066;.6674,.0365,1.1776;1.1499,-1.3941,.9659;.9074,.9084,-.0509;2.638,-1.4497,.7116;.9705,3.1377,-.8902;4.4079,-2.8262,-.1522;.6376,4.5173,-.3759;4.786,-2.1735,-1.4663;-1.8533,-1.6777,-2.0954;-2.468,2.4208,-.7275;1.1972,.5006,2.0119;.9608,-1.9842,1.8669;.6219,-1.8722,.1435;2.0097,3.0546,-1.2134;.3194,2.8329,-1.7102;5.0025,-2.4513,.6812;4.4994,-3.9102,-.199;1.2916,4.7946,.4542;-.4012,4.5692,-.0427;.7783,5.2417,-1.1822;4.1663,-2.5573,-2.2803;5.8314,-2.4018,-1.6916;4.6725,-1.0889,-1.4156;-2.9172,-1.8913,-2.2103;-1.2668,-2.5682,-2.309;-1.5508,-.857,-2.7454;-2.0561,3.0314,-1.527;-2.1391,2.8001,.2412;-3.5572,2.4099,-.7839; Gaussian 16 GINC-DEPAZ22 ALCAMI Optimization Malathion CONF889 water EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,.0987,1.7841;-4.1712,-.3424,.5278;-2.2904,-.1386,.0532;.7714,2.2013,.2187;2.9904,-2.6103,.1486;-1.5536,-1.3427,-.7078;-1.9445,1.0833,-.9458;1.2119,.4582,-1.1376;3.424,-.5676,1.0066;.6674,.0365,1.1776;1.1499,-1.3941,.9659;.9074,.9084,-.0509;2.638,-1.4497,.7116;.9705,3.1377,-.8902;4.4079,-2.8262,-.1522;.6376,4.5173,-.3759;4.786,-2.1735,-1.4663;-1.8533,-1.6777,-2.0954;-2.468,2.4208,-.7275;1.1972,.5006,2.0119;.9608,-1.9842,1.8669;.6219,-1.8722,.1435;2.0097,3.0546,-1.2134;.3194,2.8329,-1.7102;5.0025,-2.4513,.6812;4.4994,-3.9102,-.199;1.2916,4.7946,.4542;-.4012,4.5692,-.0427;.7783,5.2417,-1.1822;4.1663,-2.5573,-2.2803;5.8314,-2.4018,-1.6916;4.6725,-1.0889,-1.4156;-2.9172,-1.8913,-2.2103;-1.2668,-2.5682,-2.309;-1.5508,-.857,-2.7454;-2.0561,3.0314,-1.527;-2.1391,2.8001,.2412;-3.5572,2.4099,-.7839; Optimization Malathion CONF889 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 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 1 0 0 0 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1149 1.8684 1.9505 1.6037 1.6158 1.3277 1.465 1.3372 1.4651 1.4586 1.4528 1.215 1.2177 1.5246 1.5255 1.0918 1.5107 1.0935 1.088 1.5096 1.0915 1.0905 1.5152 1.0902 1.0889 1.0926 1.0921 1.093 1.0926 1.0935 1.0916 1.0911 1.0875 1.0898 1.0871 1.091 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.2617 110.851 102.3436 107.4911 118.6886 115.8382 100.1437 117.0492 117.9917 121.9693 121.7494 112.051 113.0228 101.3314 112.0048 110.5729 107.229 111.6914 109.7057 111.33 106.8127 109.5479 107.5679 124.6179 112.1389 123.2294 124.0919 111.2476 124.6408 107.236 107.7551 108.025 112.3578 112.3274 108.9373 110.8547 108.6608 103.6983 112.2636 111.7534 109.2281 111.0267 110.9245 109.0262 108.9962 108.3712 108.4228 110.6879 109.1012 111.2073 108.382 108.9462 108.4445 110.2093 105.3125 109.7201 110.1762 110.8095 110.4767 105.664 110.168 110.0488 110.0901 110.2443 110.5201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 172.2589 44.7275 -60.2231 -81.0256 46.6629 161.0801 -166.8568 70.7925 -56.265 -77.0737 47.4847 176.4226 1.7079 -179.6127 174.7269 -64.1062 53.4454 -1.0337 -179.4845 -82.3334 41.4864 157.5964 -56.9715 -175.778 65.3115 178.5658 59.6815 -62.4294 -170.0374 -51.8005 67.1496 61.7331 179.9701 -61.0799 -57.7987 60.4382 179.3883 66.3095 -114.9897 -165.9777 12.7231 -44.5021 134.1987 -161.7315 19.8279 78.3161 -100.1245 -37.9081 143.6513 60.5872 -60.7668 179.9096 -57.632 -178.986 61.6905 179.1193 57.7654 -61.5582 -57.497 -176.6735 63.7546 -179.2284 61.5951 -57.9768 57.6443 -61.5322 178.8959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00199 0.00224 0.00246 0.00265 0.00297 0.00393 0.00559 0.00656 0.00730 0.01042 0.01525 0.02106 0.02596 0.03675 0.04012 0.04064 0.04169 0.04293 0.04305 0.04436 0.04463 0.04506 0.04528 0.05144 0.05221 0.05793 0.06044 0.06593 0.07463 0.07883 0.08214 0.08261 0.08303 0.08349 0.09447 0.09475 0.09841 0.10530 0.10858 0.11991 0.12183 0.12256 0.12289 0.12365 0.12416 0.12740 0.13174 0.13371 0.13860 0.14223 0.14304 0.15378 0.16417 0.16449 0.16731 0.18662 0.18727 0.18774 0.18909 0.19342 0.20118 0.20677 0.21157 0.21778 0.22002 0.22227 0.23366 0.23829 0.24280 0.24652 0.26076 0.27977 0.29079 0.29514 0.29989 0.31504 0.31809 0.32147 0.32635 0.33507 0.33523 0.33603 0.33643 0.33676 0.33744 0.33864 0.33964 0.34016 0.34077 0.34379 0.34403 0.34433 0.34503 0.34881 0.35113 0.35289 0.35432 0.35560 0.35860 0.36386 0.37607 0.37951 0.45535 0.46102 0.79231 0.79630 0.81279 Angle between quadratic step and forces= 78.49 degrees. 1 2 0.00053989 0.00000014 0.00000009 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 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 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 3.99652 3.53068 3.68590 3.03054 3.05345 2.50898 2.76846 2.52699 2.76861 2.75637 2.74541 2.29600 2.30116 2.88104 2.88271 2.06321 2.85480 2.06648 2.05599 2.85267 2.06259 2.06084 2.86323 2.06024 2.05771 2.06468 2.06385 2.06553 2.06479 2.06649 2.06290 2.06193 2.05500 2.05934 2.05435 2.06166 2.06107 1.83716 1.93472 1.78623 1.87607 2.07151 2.02176 1.74784 2.04289 2.05934 2.12877 2.12493 1.95566 1.97262 1.76857 1.95485 1.92986 1.87150 1.94938 1.91473 1.94307 1.86423 1.91197 1.87741 2.17499 1.95719 2.15076 2.16581 1.94164 2.17539 1.87162 1.88068 1.88539 1.96101 1.96048 1.90132 1.93478 1.89649 1.80988 1.95937 1.95046 1.90639 1.93778 1.93600 1.90287 1.90234 1.89143 1.89233 1.93187 1.90418 1.94093 1.89162 1.90147 1.89271 1.92351 1.83805 1.91498 1.92294 1.93399 1.92818 1.84419 1.92279 1.92071 1.92143 1.92413 1.92894 3.00649 0.78064 -1.05109 -1.41416 0.81442 2.81138 -2.91220 1.23556 -0.98201 -1.34519 0.82876 3.07916 0.02981 -3.13483 3.04956 -1.11886 0.93280 -0.01804 -3.13260 -1.43699 0.72407 2.75058 -0.99434 -3.06790 1.13990 3.11656 1.04164 -1.08960 -2.96771 -0.90409 1.17198 1.07745 3.14107 -1.06605 -1.00878 1.05485 3.13092 1.15732 -2.00695 -2.89686 0.22206 -0.77671 2.34221 -2.82275 0.34606 1.36687 -1.74750 -0.66162 2.50719 1.05745 -1.06058 3.14002 -1.00587 -3.12389 1.07670 3.12622 1.00820 -1.07439 -1.00351 -3.08353 1.11273 -3.12813 1.07504 -1.01189 1.00608 -1.07394 3.12232 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 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-3.12400 1.07658 3.12612 1.00811 -1.07450 -1.00398 -3.08404 1.11226 -3.12861 1.07451 -1.01237 1.00562 -1.07444 3.12186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002197 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.644355e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 556 A 556 878 575 87 87 2121.0154220339 38 38 38 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 -0.0468657208 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.348674 0.000000 2.114867 1.950495 0.000000 3.219981 5.567325 3.857046 0.000000 5.170489 7.521705 5.831348 5.299047 0.000000 2.914542 3.062586 1.603691 4.338662 4.794587 0.000000 3.022857 3.026955 1.615814 3.159448 6.260539 2.468890 0.000000 3.742225 5.691410 3.746965 2.252069 3.772704 3.328053 3.223412 0.000000 4.637169 7.613672 5.809251 3.914615 2.257544 5.321356 5.946374 3.247120 0.000000 1.868357 4.896783 3.169167 2.369880 3.668894 3.223406 3.525232 2.415484 2.827222 0.000000 2.820266 5.441715 3.774198 3.691639 2.352569 3.180068 4.400904 2.803523 2.420007 1.524579 0.000000 2.836748 5.262267 3.366382 1.327694 4.093869 3.399318 2.994128 1.214990 3.103330 1.525464 2.528671 0.000000 4.184528 6.901098 5.142068 4.129932 1.337228 4.426679 5.492053 3.015521 1.217723 2.511790 1.510697 3.022711 0.000000 4.546291 6.368581 4.717760 1.465007 6.180445 5.145701 3.566602 2.701622 4.831884 3.739624 4.900431 2.382874 5.137094 0.000000 6.528928 8.957312 7.220258 6.215888 1.465085 6.168386 7.501201 4.687553 2.722480 4.894390 3.730403 5.119675 2.402849 6.922997 0.000000 5.215793 6.896237 5.516775 2.394918 7.524198 6.265112 4.334067 4.169667 5.960932 4.742554 6.083411 3.633578 6.386638 1.509569 8.257880 0.000000 7.096250 9.357365 7.518218 6.172077 2.454118 6.438574 7.495155 4.450629 3.247893 5.369998 4.443430 5.152140 3.143388 6.564890 1.515158 7.947629 0.000000 4.333161 3.746612 2.678874 5.224082 5.419151 1.458608 2.992239 3.856829 6.221378 4.472806 4.297863 4.299927 5.301256 5.710901 6.655698 6.894911 6.687421 0.000000 3.684535 3.480246 2.681791 3.381928 7.474928 3.873149 1.452807 4.190681 6.830438 4.375575 5.523670 3.760153 6.566838 3.516228 8.668409 3.763454 8.618254 4.364350 0.000000 2.341880 5.633237 4.050732 2.507833 4.045361 4.285068 4.354134 3.149851 2.666562 1.091804 2.164766 2.122662 2.751392 3.927856 5.104863 4.706302 5.668140 5.560691 4.962454 0.000000 2.930253 5.552108 4.155171 4.502258 2.732069 3.655513 5.075631 3.880163 2.968921 2.155101 1.093532 3.471008 2.105630 5.816798 4.082777 6.885077 5.077257 4.869645 6.155643 2.500183 0.000000 3.088114 5.045996 3.390369 4.076856 2.480846 2.395373 4.063036 2.723942 3.209147 2.171342 1.087984 2.801896 2.136774 5.127203 3.915541 6.410568 4.474519 3.343253 5.360633 3.074411 1.760039 0.000000 5.233054 7.264680 5.503800 2.076728 5.908312 5.682395 4.426459 2.717279 4.477714 4.077725 5.027934 2.678247 4.938534 1.091473 6.439071 2.173387 5.924924 6.172203 4.548412 4.193613 5.998219 5.295318 0.000000 4.658045 5.937750 4.330179 2.079488 6.341767 4.684964 2.961514 2.600680 5.346406 4.034938 5.071411 2.608241 5.438899 1.090547 7.153248 2.172305 6.713700 5.021429 2.984181 4.479399 6.034230 5.066103 1.775723 0.000000 6.703926 9.414215 7.676464 6.305763 2.087398 6.792652 7.962537 5.112962 2.479028 5.022788 4.005124 5.347288 2.568070 7.068458 1.090232 8.290483 2.176235 7.437071 9.029460 4.996448 4.237861 4.451256 6.546925 7.454782 0.000000 7.165372 9.404105 7.771046 7.170967 2.021815 6.594649 8.186429 5.547259 3.712509 5.670634 4.348232 6.011937 3.216897 7.912226 1.088894 9.271907 2.168940 6.995527 9.429047 5.936996 4.527686 4.393837 7.465701 8.076261 1.776576 0.000000 5.434533 7.499155 6.109716 2.655508 7.603432 6.863889 5.119210 4.620019 5.797129 4.853105 6.211493 3.937753 6.392994 2.157799 8.255675 1.092581 8.028292 7.634312 4.600675 4.568877 6.932378 6.707558 2.514795 3.078697 8.144103 9.300065 0.000000 4.879472 6.217915 5.073651 2.655276 7.942586 6.059832 3.917739 4.549825 6.490062 4.814181 6.243743 3.887694 6.784721 2.156195 8.822219 1.092144 8.625378 6.733984 3.058787 4.830143 6.960499 6.524773 3.078476 2.512903 8.888862 9.794946 1.778577 0.000000 6.226796 7.655344 6.315941 3.347715 8.265503 7.001277 4.976108 4.803307 6.748330 5.716230 6.984760 4.480454 7.198589 2.132915 8.906532 1.093033 8.433704 7.459087 4.324668 5.732083 7.845026 7.238041 2.510123 2.508341 8.972155 9.928309 1.772352 1.772572 0.000000 7.161922 9.072198 7.278938 6.357209 2.699062 6.055124 7.237193 4.373510 3.913204 5.561206 4.581407 5.253688 3.537476 6.676645 2.158537 8.131929 1.092639 6.086322 8.438437 6.048877 5.272878 4.348142 6.105946 6.646631 3.079115 2.504580 8.354146 8.755311 8.573718 0.000000 8.146097 10.450795 8.609822 7.102229 3.391299 7.525112 8.553812 5.461407 4.054620 6.390986 5.476705 6.155917 4.108497 7.413271 2.139141 8.751092 1.093540 7.729303 9.647204 6.604227 6.046546 5.548560 6.678859 7.601663 2.513946 2.505406 8.775162 9.495247 9.177010 1.772930 0.000000 6.704859 9.085481 7.179284 5.358668 2.755108 6.271356 6.980335 3.800953 2.774418 4.902270 4.263046 4.475259 2.965511 5.643151 2.164262 6.985117 1.091639 6.587542 7.986236 5.133435 5.035236 4.410380 4.929576 5.866659 2.522216 3.077254 7.038685 7.722835 7.436187 1.777659 1.772816 0.000000 4.818975 3.386573 2.930534 6.021177 6.401631 2.101829 3.375413 4.870296 7.232662 5.295661 5.184252 5.208461 6.292234 6.492055 7.665944 7.554552 7.744107 1.091127 4.582034 6.362105 5.627683 4.250378 7.051940 5.748322 8.449551 7.945225 8.337561 7.264058 8.098950 7.115020 8.778767 7.673257 0.000000 4.888215 4.630054 3.539844 5.769888 4.915865 2.036633 3.956198 4.083546 6.082742 4.762656 4.236063 4.681097 5.061892 6.290893 6.076268 7.587363 6.123881 1.087459 5.369818 5.844618 4.768851 3.172781 6.599400 5.660955 6.946866 6.285077 8.269964 7.538442 8.151494 5.433166 7.126932 6.185651 1.786514 0.000000 4.651321 4.224374 2.982486 4.850975 5.663235 2.094708 2.675562 3.456503 6.237852 4.594520 4.621299 4.052117 5.463366 5.075058 6.790366 6.267934 6.597272 1.089756 3.956998 5.659264 5.371455 3.754606 5.506839 4.264352 7.565007 7.239565 7.089294 6.170105 6.712881 5.982681 7.615380 6.368084 1.795267 1.788650 0.000000 4.525635 4.480958 3.549840 3.425110 7.752662 4.478516 2.036003 4.177617 7.028828 4.868485 6.006531 3.932975 6.864829 3.094661 8.830921 3.284592 8.596994 4.747682 1.087113 5.432620 6.765846 5.831595 4.077915 2.390761 9.206530 9.639728 4.270946 2.703052 3.610782 8.397553 9.579132 7.890762 5.043971 5.708808 4.106080 0.000000 3.280340 3.753243 2.948588 2.971513 7.456007 4.290243 2.096146 4.314389 6.547959 4.048531 5.379001 3.597871 6.411073 3.326176 8.641339 3.322584 8.695269 5.058841 1.090986 4.422010 5.927993 5.427920 4.403755 3.138958 8.875389 9.449391 3.974097 2.496136 4.061872 8.649640 9.712043 8.016679 5.350119 6.006873 4.758140 1.785177 0.000000 4.240387 3.110104 2.966587 4.448083 8.303188 4.254709 2.094427 5.165079 7.798040 5.227620 6.299919 4.766992 7.450706 4.587042 9.552947 4.712086 9.543649 4.618653 1.090669 5.836664 6.837160 6.054837 5.620548 4.008099 9.952183 10.256442 5.543540 3.895165 5.193678 9.303979 10.588782 8.964894 4.576508 5.688000 4.306485 1.786594 1.792768 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1256,-.4714,-1.7675;3.8101,-1.9042,-.3696;2.1243,-1.0035,.0192;.1222,2.2663,-.4013;-3.6912,-1.4035,-.1357;.9899,-1.8054,.8203;2.2303,.3264,.9308;-.9404,.897,1.0366;-3.3419,.594,-1.1278;-.5516,.1496,-1.2272;-1.5231,-.9924,-.9509;-.4773,1.1313,-.0619;-2.9336,-.4897,-.7515;.2597,3.2851,.6424;-5.0949,-1.0722,.1223;1.0778,4.413,.0615;-5.23,-.2386,1.3803;1.1271,-2.13,2.2356;3.2064,1.3665,.655;-.8646,.7152,-2.1071;-1.5474,-1.6713,-1.8079;-1.2166,-1.5712,-.0821;-.7436,3.605,.9295;.7438,2.8229,1.5034;-5.5006,-.5662,-.7541;-5.5739,-2.0442,.2288;.5813,4.85,-.808;2.0696,4.0636,-.2337;1.1974,5.1928,.818;-4.8038,-.7634,2.2387;-6.2903,-.0584,1.578;-4.7303,.7257,1.2706;2.0393,-2.7046,2.4039;.2545,-2.732,2.4781;1.1331,-1.213,2.8243;3.032,2.1379,1.4009;3.0517,1.7715,-.3461;4.2164,.9672,.7541; 0.3915402 0.1924443 0.1563788 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= 556 RedAO= T EigKep= 3.73D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 562 562 566 566 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06008688308 -1982.06008688305 0.000000000028 -1982.06008688 2 1.977069311297e+03 -8.925299245610e+03 2.845186826377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905315 LenY= 1414574115 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 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= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.93D+02 3.27D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.25D+01 1.21D+00. 114 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.52D-01 7.82D-02. 114 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.13D-03 7.52D-03. 114 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.44D-05 4.39D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 3.76D-08 1.38D-05. 37 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 5.63D-11 5.98D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 7.24D-14 2.76D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 9.65D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 709 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.393 -16.153 279.809 -8.570 -6.654 262.060 320.869 -25.555 284.699 -10.382 -9.874 278.682 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51636.800S Wed Sep 4 23:33:29 2024 -88.87704 -88.82119 -77.20176 -19.18211 -19.17711 -19.16979 -19.16961 -19.13231 -19.12675 -10.32479 -10.31842 -10.24049 -10.22770 -10.22639 -10.22600 -10.22469 -10.19294 -10.16019 -10.15927 -7.96331 -7.90904 -6.68390 -5.92725 -5.92334 -5.91703 -5.87338 -5.86590 -5.86543 -4.84613 -4.84556 -4.84401 -1.12686 -1.11835 -1.09145 -1.04770 -1.04046 -1.03338 -0.84661 -0.79158 -0.78346 -0.76982 -0.73155 -0.71200 -0.70673 -0.68808 -0.65685 -0.62319 -0.58059 -0.57222 -0.55845 -0.53918 -0.52731 -0.52521 -0.50782 -0.50126 -0.49732 -0.48935 -0.47830 -0.47399 -0.46377 -0.45816 -0.44801 -0.44110 -0.43524 -0.43018 -0.40931 -0.40800 -0.39572 -0.39229 -0.38885 -0.37969 -0.37811 -0.37014 -0.36589 -0.36231 -0.35571 -0.35081 -0.34452 -0.33139 -0.32207 -0.31927 -0.31802 -0.30563 -0.29817 -0.28033 -0.26216 -0.25377 -0.04025 -0.02352 -0.01110 -0.00193 0.00159 0.00881 0.01329 0.02073 0.02419 0.02994 0.03499 0.03564 0.03741 0.03980 0.04568 0.04745 0.05501 0.05742 0.05975 0.06720 0.06826 0.06966 0.07205 0.07855 0.08100 0.08436 0.08670 0.08766 0.09030 0.09410 0.09882 0.10537 0.10912 0.10951 0.11128 0.11250 0.11709 0.12208 0.12565 0.12970 0.12988 0.13277 0.13728 0.14358 0.14661 0.14948 0.15405 0.15624 0.15966 0.16105 0.16676 0.16966 0.17408 0.17647 0.17955 0.18343 0.18515 0.19336 0.19678 0.20064 0.20486 0.20797 0.21131 0.21298 0.21990 0.22294 0.22360 0.22683 0.22732 0.23006 0.23339 0.23758 0.24098 0.24411 0.24719 0.25373 0.25476 0.26063 0.26231 0.26603 0.26871 0.26959 0.27627 0.28066 0.28217 0.28655 0.29013 0.29385 0.30020 0.30605 0.31135 0.31240 0.31851 0.32042 0.32708 0.32830 0.33145 0.33565 0.33927 0.34553 0.35039 0.35298 0.35612 0.36099 0.36469 0.36793 0.37057 0.37393 0.38086 0.38383 0.39456 0.39904 0.40590 0.41060 0.41711 0.41735 0.42046 0.42432 0.43175 0.43652 0.44850 0.45198 0.46391 0.46682 0.48061 0.48941 0.49652 0.50187 0.51002 0.51591 0.52298 0.53657 0.54084 0.54860 0.55312 0.55534 0.55762 0.56713 0.57452 0.58015 0.58698 0.59732 0.60533 0.61628 0.62310 0.63482 0.63879 0.64290 0.64603 0.65222 0.65333 0.66436 0.66783 0.67196 0.67961 0.68752 0.68943 0.69328 0.70358 0.70553 0.71047 0.71688 0.72033 0.73166 0.73450 0.73635 0.74050 0.74599 0.75472 0.76455 0.76597 0.77468 0.79265 0.79904 0.80415 0.81172 0.81956 0.83204 0.84403 0.85982 0.86296 0.87445 0.88007 0.89213 0.89543 0.91325 0.91639 0.92922 0.94402 0.96316 0.96991 0.97702 0.97994 0.99272 1.00147 1.00265 1.03039 1.03296 1.04124 1.05275 1.07308 1.09043 1.09155 1.10716 1.11814 1.13028 1.13758 1.14881 1.15521 1.16819 1.19319 1.19570 1.21027 1.22492 1.23036 1.23989 1.25151 1.25950 1.26913 1.27708 1.28343 1.28918 1.29981 1.30327 1.32056 1.33330 1.33942 1.34107 1.35828 1.39298 1.40376 1.41076 1.42375 1.43497 1.44387 1.46764 1.47351 1.47515 1.48485 1.50067 1.52040 1.52857 1.53561 1.54103 1.54759 1.55070 1.55873 1.56451 1.56857 1.58019 1.58204 1.58669 1.59532 1.60138 1.61268 1.61936 1.62869 1.63174 1.64072 1.64490 1.64680 1.66316 1.66683 1.67134 1.68142 1.68971 1.69777 1.70293 1.71821 1.72044 1.72730 1.74025 1.74776 1.75067 1.76364 1.76500 1.77149 1.78190 1.79502 1.80646 1.81474 1.82412 1.83340 1.85011 1.85292 1.85680 1.87176 1.87529 1.88747 1.89785 1.91966 1.92163 1.94859 1.95766 1.96971 1.99382 2.00215 2.02176 2.04434 2.04973 2.05683 2.06461 2.08291 2.10703 2.11064 2.11602 2.13099 2.15045 2.17864 2.18293 2.18619 2.19018 2.20558 2.22251 2.24274 2.27030 2.28643 2.28941 2.31492 2.34216 2.35802 2.40372 2.44915 2.45426 2.46348 2.47507 2.48072 2.49773 2.50146 2.50411 2.51221 2.52069 2.52871 2.53960 2.55376 2.56301 2.57353 2.57692 2.59597 2.60020 2.60806 2.61925 2.62546 2.62961 2.64637 2.65264 2.66040 2.67662 2.68238 2.69362 2.70549 2.73895 2.74836 2.75801 2.78069 2.78586 2.80258 2.82561 2.83339 2.84470 2.85725 2.86228 2.87759 2.89221 2.89483 2.92160 2.92812 2.94153 2.96261 2.96472 2.99113 2.99954 3.00954 3.01588 3.02709 3.05309 3.06480 3.07240 3.09635 3.11835 3.14302 3.15907 3.18304 3.19858 3.21328 3.22272 3.24886 3.28103 3.28266 3.29995 3.35365 3.37027 3.41015 3.44667 3.57398 3.59661 3.64850 3.68574 3.79150 3.79748 3.80560 3.81625 3.81714 3.82174 3.82466 3.82748 3.83299 3.84578 3.85579 3.97515 3.99347 4.00726 4.03541 4.08805 4.10718 4.13163 4.16978 4.24343 4.25637 4.31632 5.04175 5.05747 5.07250 5.09342 5.10945 5.11211 5.12785 5.18683 5.24826 5.28610 5.35348 5.38307 5.46026 5.49149 5.61181 5.64110 5.87060 5.90654 7.15332 7.94918 7.98137 13.93835 13.96015 14.01300 17.34711 17.35511 17.36431 17.44821 17.50649 17.51886 23.78561 23.82352 23.84520 23.85934 23.86865 23.90988 23.93681 23.93782 23.97892 23.98094 49.89498 49.90012 49.90341 49.92955 49.99284 50.01809 163.27842 189.14324 189.17844 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.115739 -0.326590 -0.251186 0.085836 -0.057697 -0.035439 -0.056441 -0.220933 -0.336768 0.906169 -0.756421 -0.732561 -0.123457 0.019005 -0.188006 -0.527164 -0.375567 -0.336593 -0.318294 0.276063 0.239850 0.286871 0.194741 0.195927 0.185454 0.184190 0.162155 0.161236 0.173172 0.161209 0.166305 0.162396 0.204840 0.193781 0.197837 0.192931 0.199411 0.209479 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O O C C C C C C C C C C -0.115739 -0.326590 -0.251186 0.085836 -0.057697 -0.035439 -0.056441 -0.220933 -0.336768 1.182231 -0.229700 -0.732561 -0.123457 0.409672 0.181638 -0.030601 0.114343 0.259865 0.283526 0.00000 -8.12423894e-01 1.22632304e+00 1.20771115e+00 3.13393421e+02 -1.61533622e+01 2.79809181e+02 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,.0987,1.7841;-4.1712,-.3424,.5278;-2.2904,-.1386,.0532;.7714,2.2013,.2187;2.9904,-2.6103,.1486;-1.5536,-1.3427,-.7078;-1.9445,1.0833,-.9458;1.2119,.4582,-1.1376;3.424,-.5676,1.0066;.6674,.0365,1.1776;1.1499,-1.3941,.9659;.9074,.9084,-.0509;2.638,-1.4497,.7116;.9705,3.1377,-.8902;4.4079,-2.8262,-.1522;.6376,4.5173,-.3759;4.786,-2.1735,-1.4663;-1.8533,-1.6777,-2.0954;-2.468,2.4208,-.7275;1.1972,.5006,2.0119;.9608,-1.9842,1.8669;.6219,-1.8722,.1435;2.0097,3.0546,-1.2134;.3194,2.8329,-1.7102;5.0025,-2.4513,.6812;4.4994,-3.9102,-.199;1.2916,4.7946,.4542;-.4012,4.5692,-.0427;.7783,5.2417,-1.1822;4.1663,-2.5573,-2.2803;5.8314,-2.4018,-1.6916;4.6725,-1.0889,-1.4156;-2.9172,-1.8913,-2.2103;-1.2668,-2.5682,-2.309;-1.5508,-.857,-2.7454;-2.0561,3.0314,-1.527;-2.1391,2.8001,.2412;-3.5572,2.4099,-.7839; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,.0987,1.7841;-4.1712,-.3424,.5278;-2.2904,-.1386,.0532;.7714,2.2013,.2187;2.9904,-2.6103,.1486;-1.5536,-1.3427,-.7078;-1.9445,1.0833,-.9458;1.2119,.4582,-1.1376;3.424,-.5676,1.0066;.6674,.0365,1.1776;1.1499,-1.3941,.9659;.9074,.9084,-.0509;2.638,-1.4497,.7116;.9705,3.1377,-.8902;4.4079,-2.8262,-.1522;.6376,4.5173,-.3759;4.786,-2.1735,-1.4663;-1.8533,-1.6777,-2.0954;-2.468,2.4208,-.7275;1.1972,.5006,2.0119;.9608,-1.9842,1.8669;.6219,-1.8722,.1435;2.0097,3.0546,-1.2134;.3194,2.8329,-1.7102;5.0025,-2.4513,.6812;4.4994,-3.9102,-.199;1.2916,4.7946,.4542;-.4012,4.5692,-.0427;.7783,5.2417,-1.1822;4.1663,-2.5573,-2.2803;5.8314,-2.4018,-1.6916;4.6725,-1.0889,-1.4156;-2.9172,-1.8913,-2.2103;-1.2668,-2.5682,-2.309;-1.5508,-.857,-2.7454;-2.0561,3.0314,-1.527;-2.1391,2.8001,.2412;-3.5572,2.4099,-.7839; 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 Malathion CONF889 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 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 1 0 0 0 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 556 A 556 878 575 87 87 2121.0154220339 38 38 38 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 -0.0468657208 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.348674 0.000000 2.114867 1.950495 0.000000 3.219981 5.567325 3.857046 0.000000 5.170489 7.521705 5.831348 5.299047 0.000000 2.914542 3.062586 1.603691 4.338662 4.794587 0.000000 3.022857 3.026955 1.615814 3.159448 6.260539 2.468890 0.000000 3.742225 5.691410 3.746965 2.252069 3.772704 3.328053 3.223412 0.000000 4.637169 7.613672 5.809251 3.914615 2.257544 5.321356 5.946374 3.247120 0.000000 1.868357 4.896783 3.169167 2.369880 3.668894 3.223406 3.525232 2.415484 2.827222 0.000000 2.820266 5.441715 3.774198 3.691639 2.352569 3.180068 4.400904 2.803523 2.420007 1.524579 0.000000 2.836748 5.262267 3.366382 1.327694 4.093869 3.399318 2.994128 1.214990 3.103330 1.525464 2.528671 0.000000 4.184528 6.901098 5.142068 4.129932 1.337228 4.426679 5.492053 3.015521 1.217723 2.511790 1.510697 3.022711 0.000000 4.546291 6.368581 4.717760 1.465007 6.180445 5.145701 3.566602 2.701622 4.831884 3.739624 4.900431 2.382874 5.137094 0.000000 6.528928 8.957312 7.220258 6.215888 1.465085 6.168386 7.501201 4.687553 2.722480 4.894390 3.730403 5.119675 2.402849 6.922997 0.000000 5.215793 6.896237 5.516775 2.394918 7.524198 6.265112 4.334067 4.169667 5.960932 4.742554 6.083411 3.633578 6.386638 1.509569 8.257880 0.000000 7.096250 9.357365 7.518218 6.172077 2.454118 6.438574 7.495155 4.450629 3.247893 5.369998 4.443430 5.152140 3.143388 6.564890 1.515158 7.947629 0.000000 4.333161 3.746612 2.678874 5.224082 5.419151 1.458608 2.992239 3.856829 6.221378 4.472806 4.297863 4.299927 5.301256 5.710901 6.655698 6.894911 6.687421 0.000000 3.684535 3.480246 2.681791 3.381928 7.474928 3.873149 1.452807 4.190681 6.830438 4.375575 5.523670 3.760153 6.566838 3.516228 8.668409 3.763454 8.618254 4.364350 0.000000 2.341880 5.633237 4.050732 2.507833 4.045361 4.285068 4.354134 3.149851 2.666562 1.091804 2.164766 2.122662 2.751392 3.927856 5.104863 4.706302 5.668140 5.560691 4.962454 0.000000 2.930253 5.552108 4.155171 4.502258 2.732069 3.655513 5.075631 3.880163 2.968921 2.155101 1.093532 3.471008 2.105630 5.816798 4.082777 6.885077 5.077257 4.869645 6.155643 2.500183 0.000000 3.088114 5.045996 3.390369 4.076856 2.480846 2.395373 4.063036 2.723942 3.209147 2.171342 1.087984 2.801896 2.136774 5.127203 3.915541 6.410568 4.474519 3.343253 5.360633 3.074411 1.760039 0.000000 5.233054 7.264680 5.503800 2.076728 5.908312 5.682395 4.426459 2.717279 4.477714 4.077725 5.027934 2.678247 4.938534 1.091473 6.439071 2.173387 5.924924 6.172203 4.548412 4.193613 5.998219 5.295318 0.000000 4.658045 5.937750 4.330179 2.079488 6.341767 4.684964 2.961514 2.600680 5.346406 4.034938 5.071411 2.608241 5.438899 1.090547 7.153248 2.172305 6.713700 5.021429 2.984181 4.479399 6.034230 5.066103 1.775723 0.000000 6.703926 9.414215 7.676464 6.305763 2.087398 6.792652 7.962537 5.112962 2.479028 5.022788 4.005124 5.347288 2.568070 7.068458 1.090232 8.290483 2.176235 7.437071 9.029460 4.996448 4.237861 4.451256 6.546925 7.454782 0.000000 7.165372 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5.627683 4.250378 7.051940 5.748322 8.449551 7.945225 8.337561 7.264058 8.098950 7.115020 8.778767 7.673257 0.000000 4.888215 4.630054 3.539844 5.769888 4.915865 2.036633 3.956198 4.083546 6.082742 4.762656 4.236063 4.681097 5.061892 6.290893 6.076268 7.587363 6.123881 1.087459 5.369818 5.844618 4.768851 3.172781 6.599400 5.660955 6.946866 6.285077 8.269964 7.538442 8.151494 5.433166 7.126932 6.185651 1.786514 0.000000 4.651321 4.224374 2.982486 4.850975 5.663235 2.094708 2.675562 3.456503 6.237852 4.594520 4.621299 4.052117 5.463366 5.075058 6.790366 6.267934 6.597272 1.089756 3.956998 5.659264 5.371455 3.754606 5.506839 4.264352 7.565007 7.239565 7.089294 6.170105 6.712881 5.982681 7.615380 6.368084 1.795267 1.788650 0.000000 4.525635 4.480958 3.549840 3.425110 7.752662 4.478516 2.036003 4.177617 7.028828 4.868485 6.006531 3.932975 6.864829 3.094661 8.830921 3.284592 8.596994 4.747682 1.087113 5.432620 6.765846 5.831595 4.077915 2.390761 9.206530 9.639728 4.270946 2.703052 3.610782 8.397553 9.579132 7.890762 5.043971 5.708808 4.106080 0.000000 3.280340 3.753243 2.948588 2.971513 7.456007 4.290243 2.096146 4.314389 6.547959 4.048531 5.379001 3.597871 6.411073 3.326176 8.641339 3.322584 8.695269 5.058841 1.090986 4.422010 5.927993 5.427920 4.403755 3.138958 8.875389 9.449391 3.974097 2.496136 4.061872 8.649640 9.712043 8.016679 5.350119 6.006873 4.758140 1.785177 0.000000 4.240387 3.110104 2.966587 4.448083 8.303188 4.254709 2.094427 5.165079 7.798040 5.227620 6.299919 4.766992 7.450706 4.587042 9.552947 4.712086 9.543649 4.618653 1.090669 5.836664 6.837160 6.054837 5.620548 4.008099 9.952183 10.256442 5.543540 3.895165 5.193678 9.303979 10.588782 8.964894 4.576508 5.688000 4.306485 1.786594 1.792768 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1256,-.4714,-1.7675;3.8101,-1.9042,-.3696;2.1243,-1.0035,.0192;.1222,2.2663,-.4013;-3.6912,-1.4035,-.1357;.9899,-1.8054,.8203;2.2303,.3264,.9308;-.9404,.897,1.0366;-3.3419,.594,-1.1278;-.5516,.1496,-1.2272;-1.5231,-.9924,-.9509;-.4773,1.1313,-.0619;-2.9336,-.4897,-.7515;.2597,3.2851,.6424;-5.0949,-1.0722,.1223;1.0778,4.413,.0615;-5.23,-.2386,1.3803;1.1271,-2.13,2.2356;3.2064,1.3665,.655;-.8646,.7152,-2.1071;-1.5474,-1.6713,-1.8079;-1.2166,-1.5712,-.0821;-.7436,3.605,.9295;.7438,2.8229,1.5034;-5.5006,-.5662,-.7541;-5.5739,-2.0442,.2288;.5813,4.85,-.808;2.0696,4.0636,-.2337;1.1974,5.1928,.818;-4.8038,-.7634,2.2387;-6.2903,-.0584,1.578;-4.7303,.7257,1.2706;2.0393,-2.7046,2.4039;.2545,-2.732,2.4781;1.1331,-1.213,2.8243;3.032,2.1379,1.4009;3.0517,1.7715,-.3461;4.2164,.9672,.7541; 0.3915402 0.1924443 0.1563788 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= 556 RedAO= T EigKep= 3.73D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 562 562 566 566 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06008688307 -1982.06008688 1 1.977069311745e+03 -8.925299248881e+03 2.845186829200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905315 LenY= 1414574115 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. PT485.200S Wed Sep 4 23:34:33 2024 -88.87704 -88.82119 -77.20176 -19.18211 -19.17711 -19.16979 -19.16961 -19.13231 -19.12675 -10.32479 -10.31842 -10.24049 -10.22770 -10.22639 -10.22600 -10.22469 -10.19294 -10.16019 -10.15927 -7.96331 -7.90904 -6.68390 -5.92725 -5.92334 -5.91703 -5.87338 -5.86590 -5.86543 -4.84613 -4.84556 -4.84401 -1.12686 -1.11835 -1.09145 -1.04770 -1.04046 -1.03338 -0.84661 -0.79158 -0.78346 -0.76982 -0.73155 -0.71200 -0.70673 -0.68808 -0.65685 -0.62319 -0.58059 -0.57222 -0.55845 -0.53918 -0.52731 -0.52521 -0.50782 -0.50126 -0.49732 -0.48935 -0.47830 -0.47399 -0.46377 -0.45816 -0.44801 -0.44110 -0.43524 -0.43018 -0.40931 -0.40800 -0.39572 -0.39229 -0.38885 -0.37969 -0.37811 -0.37014 -0.36589 -0.36231 -0.35571 -0.35081 -0.34452 -0.33139 -0.32207 -0.31927 -0.31802 -0.30563 -0.29817 -0.28033 -0.26216 -0.25377 -0.04025 -0.02352 -0.01110 -0.00193 0.00159 0.00881 0.01329 0.02073 0.02419 0.02994 0.03499 0.03564 0.03741 0.03980 0.04568 0.04745 0.05501 0.05742 0.05975 0.06720 0.06826 0.06966 0.07205 0.07855 0.08100 0.08436 0.08670 0.08766 0.09030 0.09410 0.09882 0.10537 0.10912 0.10951 0.11128 0.11250 0.11709 0.12208 0.12565 0.12970 0.12988 0.13277 0.13728 0.14358 0.14661 0.14948 0.15405 0.15624 0.15966 0.16105 0.16676 0.16966 0.17408 0.17647 0.17955 0.18343 0.18515 0.19336 0.19678 0.20064 0.20486 0.20797 0.21131 0.21298 0.21990 0.22294 0.22360 0.22683 0.22732 0.23006 0.23339 0.23758 0.24098 0.24411 0.24719 0.25373 0.25476 0.26063 0.26231 0.26603 0.26871 0.26959 0.27627 0.28066 0.28217 0.28655 0.29013 0.29385 0.30020 0.30605 0.31135 0.31240 0.31851 0.32042 0.32708 0.32830 0.33145 0.33565 0.33927 0.34553 0.35039 0.35298 0.35612 0.36099 0.36469 0.36793 0.37057 0.37393 0.38086 0.38383 0.39456 0.39904 0.40590 0.41060 0.41711 0.41735 0.42046 0.42432 0.43175 0.43652 0.44850 0.45198 0.46391 0.46682 0.48061 0.48941 0.49652 0.50187 0.51002 0.51591 0.52298 0.53657 0.54084 0.54860 0.55312 0.55534 0.55762 0.56713 0.57452 0.58015 0.58698 0.59732 0.60533 0.61628 0.62310 0.63482 0.63879 0.64290 0.64603 0.65222 0.65333 0.66436 0.66783 0.67196 0.67961 0.68752 0.68943 0.69328 0.70358 0.70553 0.71047 0.71688 0.72033 0.73166 0.73450 0.73635 0.74050 0.74599 0.75472 0.76455 0.76597 0.77468 0.79265 0.79904 0.80415 0.81172 0.81956 0.83204 0.84403 0.85982 0.86296 0.87445 0.88007 0.89213 0.89543 0.91325 0.91639 0.92922 0.94402 0.96316 0.96991 0.97702 0.97994 0.99272 1.00147 1.00265 1.03039 1.03296 1.04124 1.05275 1.07308 1.09043 1.09155 1.10716 1.11814 1.13028 1.13758 1.14881 1.15521 1.16819 1.19319 1.19570 1.21027 1.22492 1.23036 1.23989 1.25151 1.25950 1.26913 1.27708 1.28343 1.28918 1.29981 1.30327 1.32056 1.33330 1.33942 1.34107 1.35828 1.39298 1.40376 1.41076 1.42375 1.43497 1.44387 1.46764 1.47351 1.47515 1.48485 1.50067 1.52040 1.52857 1.53561 1.54103 1.54759 1.55070 1.55873 1.56451 1.56857 1.58019 1.58204 1.58669 1.59532 1.60138 1.61268 1.61936 1.62869 1.63174 1.64072 1.64490 1.64680 1.66316 1.66683 1.67134 1.68142 1.68971 1.69777 1.70293 1.71821 1.72044 1.72730 1.74025 1.74776 1.75067 1.76364 1.76500 1.77149 1.78190 1.79502 1.80646 1.81474 1.82412 1.83340 1.85011 1.85292 1.85680 1.87176 1.87529 1.88747 1.89785 1.91966 1.92163 1.94859 1.95766 1.96971 1.99382 2.00215 2.02176 2.04434 2.04973 2.05683 2.06461 2.08291 2.10703 2.11064 2.11602 2.13099 2.15045 2.17864 2.18293 2.18619 2.19018 2.20558 2.22251 2.24274 2.27030 2.28643 2.28941 2.31492 2.34216 2.35802 2.40372 2.44915 2.45426 2.46348 2.47507 2.48072 2.49773 2.50146 2.50411 2.51221 2.52069 2.52871 2.53960 2.55376 2.56301 2.57353 2.57692 2.59597 2.60020 2.60806 2.61925 2.62546 2.62961 2.64637 2.65264 2.66040 2.67662 2.68238 2.69362 2.70549 2.73895 2.74836 2.75801 2.78069 2.78586 2.80258 2.82561 2.83339 2.84470 2.85725 2.86228 2.87759 2.89221 2.89483 2.92160 2.92812 2.94153 2.96261 2.96472 2.99113 2.99954 3.00954 3.01588 3.02709 3.05309 3.06480 3.07240 3.09635 3.11835 3.14302 3.15907 3.18304 3.19858 3.21328 3.22272 3.24886 3.28103 3.28266 3.29995 3.35365 3.37027 3.41015 3.44667 3.57398 3.59661 3.64850 3.68574 3.79150 3.79748 3.80560 3.81625 3.81714 3.82174 3.82466 3.82748 3.83299 3.84578 3.85579 3.97515 3.99347 4.00726 4.03541 4.08805 4.10718 4.13163 4.16978 4.24343 4.25637 4.31632 5.04175 5.05747 5.07250 5.09342 5.10945 5.11211 5.12785 5.18683 5.24826 5.28610 5.35348 5.38307 5.46026 5.49149 5.61181 5.64110 5.87060 5.90654 7.15332 7.94918 7.98137 13.93835 13.96015 14.01300 17.34711 17.35511 17.36431 17.44821 17.50649 17.51886 23.78561 23.82352 23.84520 23.85934 23.86865 23.90988 23.93681 23.93782 23.97892 23.98094 49.89498 49.90012 49.90341 49.92955 49.99284 50.01809 163.27842 189.14324 189.17844 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.115739 -0.326590 -0.251186 0.085836 -0.057697 -0.035439 -0.056441 -0.220933 -0.336768 0.906169 -0.756421 -0.732561 -0.123457 0.019005 -0.188006 -0.527164 -0.375567 -0.336593 -0.318294 0.276063 0.239850 0.286871 0.194741 0.195927 0.185454 0.184190 0.162155 0.161236 0.173172 0.161209 0.166305 0.162396 0.204840 0.193781 0.197837 0.192931 0.199411 0.209479 0.00000 -2.0650 3.1170 3.0697 4.8376 -134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609 -3.3238 5.1829 -1.8591 25.1634 5.9492 -1.2609 -169.9846 75.4493 22.2751 -7.7810 16.8616 48.5832 -5.4704 -13.1768 38.0431 -10.3716 -5479.2299 -2477.4437 -1014.3279 439.2318 -46.2001 122.5584 9.5756 66.5373 -47.3008 -1482.0939 -1200.4019 -577.8711 8.6173 47.2287 29.0621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Malathion CONF889water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.0600869 RMSD=7.544e-10 Dipole=1.1528193,0.7753742,-1.3008726 Quadrupole=-13.8816892,15.5369886,-1.6552994,-11.4093096,5.6247592,-1.2836715 PG=C01 [X(C10H19O6P1S2)] 0 -1.0986526266 0.0986937619 1.7841366026 0 -4.1712194257 -0.3424159373 0.5278024105 0 -2.2903547152 -0.1386462146 0.0531893071 0 0.7713810759 2.2012612357 0.2187405895 0 2.9904208121 -2.6102706664 0.1486106678 0 -1.5535850566 -1.3427492868 -0.7078171031 0 -1.944534492 1.0833457166 -0.9458100779 0 1.2118620462 0.4582316254 -1.1375931561 0 3.4240434288 -0.5676473237 1.0066117586 0 0.6674353063 0.0365389989 1.1776473589 0 1.149896121 -1.3941046184 0.9659162172 0 0.9073697595 0.908372169 -0.0509203377 0 2.6379947605 -1.4496555432 0.7115904286 0 0.9704908186 3.1376540239 -0.8902089418 0 4.4079383848 -2.8261726489 -0.1522296921 0 0.6375623525 4.5173146764 -0.3759207057 0 4.7859592906 -2.173475192 -1.4663034767 0 -1.8533194627 -1.6777295678 -2.0954359949 0 -2.4680493458 2.4208463411 -0.7274686827 0 1.1972132599 0.500574761 2.0119387933 0 0.9607605559 -1.9841749724 1.8669475933 0 0.6219269714 -1.8721592391 0.1434678908 0 2.0096955497 3.0546357673 -1.213434786 0 0.3193678034 2.8329028485 -1.7102445454 0 5.0024558049 -2.4513465397 0.681233158 0 4.4994064596 -3.9102078588 -0.1990433455 0 1.2916058253 4.7946491013 0.4541673134 0 -0.401211598 4.5692066764 -0.0427026074 0 0.7782715192 5.2417200511 -1.1822450293 0 4.1662773579 -2.5572785693 -2.2802751667 0 5.8313858911 -2.4018458822 -1.6916024237 0 4.6725361373 -1.0889308302 -1.4155615886 0 -2.9171597177 -1.8912943038 -2.2102970735 0 -1.2668019892 -2.5682018461 -2.3090336361 0 -1.5508201441 -0.8570141162 -2.7454275732 0 -2.0560790363 3.0314390616 -1.5270128261 0 -2.1390886254 2.8000532949 0.2411579679 0 -3.5572026747 2.4098868342 -0.7838981136 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,.0987,1.7841;-4.1712,-.3424,.5278;-2.2904,-.1386,.0532;.7714,2.2013,.2187;2.9904,-2.6103,.1486;-1.5536,-1.3427,-.7078;-1.9445,1.0833,-.9458;1.2119,.4582,-1.1376;3.424,-.5676,1.0066;.6674,.0365,1.1776;1.1499,-1.3941,.9659;.9074,.9084,-.0509;2.638,-1.4497,.7116;.9705,3.1377,-.8902;4.4079,-2.8262,-.1522;.6376,4.5173,-.3759;4.786,-2.1735,-1.4663;-1.8533,-1.6777,-2.0954;-2.468,2.4208,-.7275;1.1972,.5006,2.0119;.9608,-1.9842,1.8669;.6219,-1.8722,.1435;2.0097,3.0546,-1.2134;.3194,2.8329,-1.7102;5.0025,-2.4513,.6812;4.4994,-3.9102,-.199;1.2916,4.7946,.4542;-.4012,4.5692,-.0427;.7783,5.2417,-1.1822;4.1663,-2.5573,-2.2803;5.8314,-2.4018,-1.6916;4.6725,-1.0889,-1.4156;-2.9172,-1.8913,-2.2103;-1.2668,-2.5682,-2.309;-1.5508,-.857,-2.7454;-2.0561,3.0314,-1.527;-2.1391,2.8001,.2412;-3.5572,2.4099,-.7839; 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 Malathion CONF889 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 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 1 0 0 0 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 556 A 556 878 575 87 87 2121.0154220339 38 38 38 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 -0.0468657208 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.348674 0.000000 2.114867 1.950495 0.000000 3.219981 5.567325 3.857046 0.000000 5.170489 7.521705 5.831348 5.299047 0.000000 2.914542 3.062586 1.603691 4.338662 4.794587 0.000000 3.022857 3.026955 1.615814 3.159448 6.260539 2.468890 0.000000 3.742225 5.691410 3.746965 2.252069 3.772704 3.328053 3.223412 0.000000 4.637169 7.613672 5.809251 3.914615 2.257544 5.321356 5.946374 3.247120 0.000000 1.868357 4.896783 3.169167 2.369880 3.668894 3.223406 3.525232 2.415484 2.827222 0.000000 2.820266 5.441715 3.774198 3.691639 2.352569 3.180068 4.400904 2.803523 2.420007 1.524579 0.000000 2.836748 5.262267 3.366382 1.327694 4.093869 3.399318 2.994128 1.214990 3.103330 1.525464 2.528671 0.000000 4.184528 6.901098 5.142068 4.129932 1.337228 4.426679 5.492053 3.015521 1.217723 2.511790 1.510697 3.022711 0.000000 4.546291 6.368581 4.717760 1.465007 6.180445 5.145701 3.566602 2.701622 4.831884 3.739624 4.900431 2.382874 5.137094 0.000000 6.528928 8.957312 7.220258 6.215888 1.465085 6.168386 7.501201 4.687553 2.722480 4.894390 3.730403 5.119675 2.402849 6.922997 0.000000 5.215793 6.896237 5.516775 2.394918 7.524198 6.265112 4.334067 4.169667 5.960932 4.742554 6.083411 3.633578 6.386638 1.509569 8.257880 0.000000 7.096250 9.357365 7.518218 6.172077 2.454118 6.438574 7.495155 4.450629 3.247893 5.369998 4.443430 5.152140 3.143388 6.564890 1.515158 7.947629 0.000000 4.333161 3.746612 2.678874 5.224082 5.419151 1.458608 2.992239 3.856829 6.221378 4.472806 4.297863 4.299927 5.301256 5.710901 6.655698 6.894911 6.687421 0.000000 3.684535 3.480246 2.681791 3.381928 7.474928 3.873149 1.452807 4.190681 6.830438 4.375575 5.523670 3.760153 6.566838 3.516228 8.668409 3.763454 8.618254 4.364350 0.000000 2.341880 5.633237 4.050732 2.507833 4.045361 4.285068 4.354134 3.149851 2.666562 1.091804 2.164766 2.122662 2.751392 3.927856 5.104863 4.706302 5.668140 5.560691 4.962454 0.000000 2.930253 5.552108 4.155171 4.502258 2.732069 3.655513 5.075631 3.880163 2.968921 2.155101 1.093532 3.471008 2.105630 5.816798 4.082777 6.885077 5.077257 4.869645 6.155643 2.500183 0.000000 3.088114 5.045996 3.390369 4.076856 2.480846 2.395373 4.063036 2.723942 3.209147 2.171342 1.087984 2.801896 2.136774 5.127203 3.915541 6.410568 4.474519 3.343253 5.360633 3.074411 1.760039 0.000000 5.233054 7.264680 5.503800 2.076728 5.908312 5.682395 4.426459 2.717279 4.477714 4.077725 5.027934 2.678247 4.938534 1.091473 6.439071 2.173387 5.924924 6.172203 4.548412 4.193613 5.998219 5.295318 0.000000 4.658045 5.937750 4.330179 2.079488 6.341767 4.684964 2.961514 2.600680 5.346406 4.034938 5.071411 2.608241 5.438899 1.090547 7.153248 2.172305 6.713700 5.021429 2.984181 4.479399 6.034230 5.066103 1.775723 0.000000 6.703926 9.414215 7.676464 6.305763 2.087398 6.792652 7.962537 5.112962 2.479028 5.022788 4.005124 5.347288 2.568070 7.068458 1.090232 8.290483 2.176235 7.437071 9.029460 4.996448 4.237861 4.451256 6.546925 7.454782 0.000000 7.165372 9.404105 7.771046 7.170967 2.021815 6.594649 8.186429 5.547259 3.712509 5.670634 4.348232 6.011937 3.216897 7.912226 1.088894 9.271907 2.168940 6.995527 9.429047 5.936996 4.527686 4.393837 7.465701 8.076261 1.776576 0.000000 5.434533 7.499155 6.109716 2.655508 7.603432 6.863889 5.119210 4.620019 5.797129 4.853105 6.211493 3.937753 6.392994 2.157799 8.255675 1.092581 8.028292 7.634312 4.600675 4.568877 6.932378 6.707558 2.514795 3.078697 8.144103 9.300065 0.000000 4.879472 6.217915 5.073651 2.655276 7.942586 6.059832 3.917739 4.549825 6.490062 4.814181 6.243743 3.887694 6.784721 2.156195 8.822219 1.092144 8.625378 6.733984 3.058787 4.830143 6.960499 6.524773 3.078476 2.512903 8.888862 9.794946 1.778577 0.000000 6.226796 7.655344 6.315941 3.347715 8.265503 7.001277 4.976108 4.803307 6.748330 5.716230 6.984760 4.480454 7.198589 2.132915 8.906532 1.093033 8.433704 7.459087 4.324668 5.732083 7.845026 7.238041 2.510123 2.508341 8.972155 9.928309 1.772352 1.772572 0.000000 7.161922 9.072198 7.278938 6.357209 2.699062 6.055124 7.237193 4.373510 3.913204 5.561206 4.581407 5.253688 3.537476 6.676645 2.158537 8.131929 1.092639 6.086322 8.438437 6.048877 5.272878 4.348142 6.105946 6.646631 3.079115 2.504580 8.354146 8.755311 8.573718 0.000000 8.146097 10.450795 8.609822 7.102229 3.391299 7.525112 8.553812 5.461407 4.054620 6.390986 5.476705 6.155917 4.108497 7.413271 2.139141 8.751092 1.093540 7.729303 9.647204 6.604227 6.046546 5.548560 6.678859 7.601663 2.513946 2.505406 8.775162 9.495247 9.177010 1.772930 0.000000 6.704859 9.085481 7.179284 5.358668 2.755108 6.271356 6.980335 3.800953 2.774418 4.902270 4.263046 4.475259 2.965511 5.643151 2.164262 6.985117 1.091639 6.587542 7.986236 5.133435 5.035236 4.410380 4.929576 5.866659 2.522216 3.077254 7.038685 7.722835 7.436187 1.777659 1.772816 0.000000 4.818975 3.386573 2.930534 6.021177 6.401631 2.101829 3.375413 4.870296 7.232662 5.295661 5.184252 5.208461 6.292234 6.492055 7.665944 7.554552 7.744107 1.091127 4.582034 6.362105 5.627683 4.250378 7.051940 5.748322 8.449551 7.945225 8.337561 7.264058 8.098950 7.115020 8.778767 7.673257 0.000000 4.888215 4.630054 3.539844 5.769888 4.915865 2.036633 3.956198 4.083546 6.082742 4.762656 4.236063 4.681097 5.061892 6.290893 6.076268 7.587363 6.123881 1.087459 5.369818 5.844618 4.768851 3.172781 6.599400 5.660955 6.946866 6.285077 8.269964 7.538442 8.151494 5.433166 7.126932 6.185651 1.786514 0.000000 4.651321 4.224374 2.982486 4.850975 5.663235 2.094708 2.675562 3.456503 6.237852 4.594520 4.621299 4.052117 5.463366 5.075058 6.790366 6.267934 6.597272 1.089756 3.956998 5.659264 5.371455 3.754606 5.506839 4.264352 7.565007 7.239565 7.089294 6.170105 6.712881 5.982681 7.615380 6.368084 1.795267 1.788650 0.000000 4.525635 4.480958 3.549840 3.425110 7.752662 4.478516 2.036003 4.177617 7.028828 4.868485 6.006531 3.932975 6.864829 3.094661 8.830921 3.284592 8.596994 4.747682 1.087113 5.432620 6.765846 5.831595 4.077915 2.390761 9.206530 9.639728 4.270946 2.703052 3.610782 8.397553 9.579132 7.890762 5.043971 5.708808 4.106080 0.000000 3.280340 3.753243 2.948588 2.971513 7.456007 4.290243 2.096146 4.314389 6.547959 4.048531 5.379001 3.597871 6.411073 3.326176 8.641339 3.322584 8.695269 5.058841 1.090986 4.422010 5.927993 5.427920 4.403755 3.138958 8.875389 9.449391 3.974097 2.496136 4.061872 8.649640 9.712043 8.016679 5.350119 6.006873 4.758140 1.785177 0.000000 4.240387 3.110104 2.966587 4.448083 8.303188 4.254709 2.094427 5.165079 7.798040 5.227620 6.299919 4.766992 7.450706 4.587042 9.552947 4.712086 9.543649 4.618653 1.090669 5.836664 6.837160 6.054837 5.620548 4.008099 9.952183 10.256442 5.543540 3.895165 5.193678 9.303979 10.588782 8.964894 4.576508 5.688000 4.306485 1.786594 1.792768 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1256,-.4714,-1.7675;3.8101,-1.9042,-.3696;2.1243,-1.0035,.0192;.1222,2.2663,-.4013;-3.6912,-1.4035,-.1357;.9899,-1.8054,.8203;2.2303,.3264,.9308;-.9404,.897,1.0366;-3.3419,.594,-1.1278;-.5516,.1496,-1.2272;-1.5231,-.9924,-.9509;-.4773,1.1313,-.0619;-2.9336,-.4897,-.7515;.2597,3.2851,.6424;-5.0949,-1.0722,.1223;1.0778,4.413,.0615;-5.23,-.2386,1.3803;1.1271,-2.13,2.2356;3.2064,1.3665,.655;-.8646,.7152,-2.1071;-1.5474,-1.6713,-1.8079;-1.2166,-1.5712,-.0821;-.7436,3.605,.9295;.7438,2.8229,1.5034;-5.5006,-.5662,-.7541;-5.5739,-2.0442,.2288;.5813,4.85,-.808;2.0696,4.0636,-.2337;1.1974,5.1928,.818;-4.8038,-.7634,2.2387;-6.2903,-.0584,1.578;-4.7303,.7257,1.2706;2.0393,-2.7046,2.4039;.2545,-2.732,2.4781;1.1331,-1.213,2.8243;3.032,2.1379,1.4009;3.0517,1.7715,-.3461;4.2164,.9672,.7541; 0.3915402 0.1924443 0.1563788 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= 556 RedAO= T EigKep= 3.73D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 562 562 566 566 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06008688307 -1982.06008688 1 1.977069311745e+03 -8.925299248881e+03 2.845186829200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905315 LenY= 1414574115 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 4.9591 250.01 0.0054 0.000 85 88 -0.16461 87 88 0.67290 -1981.87784333 2 Singlet-A 5.1935 238.73 0.0022 0.000 85 88 0.14541 87 89 0.66364 87 90 0.11974 3 Singlet-A 5.3551 231.53 0.0641 0.000 85 88 0.10061 86 88 0.66797 4 Singlet-A 5.4608 227.04 0.0201 0.000 83 88 0.22951 84 88 0.21817 85 88 0.53918 86 88 -0.11704 86 89 -0.12979 87 88 0.13530 87 89 -0.15059 5 Singlet-A 5.5335 224.06 0.0053 0.000 86 88 -0.13367 86 89 0.66116 86 90 0.12777 6 Singlet-A 5.7839 214.36 0.0019 0.000 83 88 0.38717 84 88 0.35584 85 88 -0.32958 85 89 0.19366 7 Singlet-A 5.8623 211.49 0.0117 0.000 83 88 -0.13342 84 88 -0.12189 84 90 0.14091 85 88 0.11180 85 89 0.50328 87 90 0.23685 87 91 0.30251 8 Singlet-A 5.9477 208.46 0.0021 0.000 83 89 0.10021 83 90 -0.18234 84 89 -0.15891 84 90 0.36355 85 89 -0.14070 85 90 -0.23190 87 90 0.33399 87 91 -0.23578 87 93 0.11110 9 Singlet-A 6.0013 206.59 0.0153 0.000 85 88 -0.11424 85 89 -0.34523 85 90 -0.11298 86 91 0.12896 86 93 -0.10103 87 91 0.44504 87 93 -0.23501 87 94 0.11857 10 Singlet-A 6.0775 204.01 0.0124 0.000 83 90 0.15874 84 89 0.11755 84 90 -0.28673 85 89 -0.13933 87 90 0.45580 87 92 0.15899 87 93 0.23022 PT19422.800S Thu Sep 5 00:15:12 2024 -88.87704 -88.82119 -77.20176 -19.18211 -19.17711 -19.16979 -19.16961 -19.13231 -19.12675 -10.32479 -10.31842 -10.24049 -10.22770 -10.22639 -10.22600 -10.22469 -10.19294 -10.16019 -10.15927 -7.96331 -7.90904 -6.68390 -5.92725 -5.92334 -5.91703 -5.87338 -5.86590 -5.86543 -4.84613 -4.84556 -4.84401 -1.12686 -1.11835 -1.09145 -1.04770 -1.04046 -1.03338 -0.84661 -0.79158 -0.78346 -0.76982 -0.73155 -0.71200 -0.70673 -0.68808 -0.65685 -0.62319 -0.58059 -0.57222 -0.55845 -0.53918 -0.52731 -0.52521 -0.50782 -0.50126 -0.49732 -0.48935 -0.47830 -0.47399 -0.46377 -0.45816 -0.44801 -0.44110 -0.43524 -0.43018 -0.40931 -0.40800 -0.39572 -0.39229 -0.38885 -0.37969 -0.37811 -0.37014 -0.36589 -0.36231 -0.35571 -0.35081 -0.34452 -0.33139 -0.32207 -0.31927 -0.31802 -0.30563 -0.29817 -0.28033 -0.26216 -0.25377 -0.04025 -0.02352 -0.01110 -0.00193 0.00159 0.00881 0.01329 0.02073 0.02419 0.02994 0.03499 0.03564 0.03741 0.03980 0.04568 0.04745 0.05501 0.05742 0.05975 0.06720 0.06826 0.06966 0.07205 0.07855 0.08100 0.08436 0.08670 0.08766 0.09030 0.09410 0.09882 0.10537 0.10912 0.10951 0.11128 0.11250 0.11709 0.12208 0.12565 0.12970 0.12988 0.13277 0.13728 0.14358 0.14661 0.14948 0.15405 0.15624 0.15966 0.16105 0.16676 0.16966 0.17408 0.17647 0.17955 0.18343 0.18515 0.19336 0.19678 0.20064 0.20486 0.20797 0.21131 0.21298 0.21990 0.22294 0.22360 0.22683 0.22732 0.23006 0.23339 0.23758 0.24098 0.24411 0.24719 0.25373 0.25476 0.26063 0.26231 0.26603 0.26871 0.26959 0.27627 0.28066 0.28217 0.28655 0.29013 0.29385 0.30020 0.30605 0.31135 0.31240 0.31851 0.32042 0.32708 0.32830 0.33145 0.33565 0.33927 0.34553 0.35039 0.35298 0.35612 0.36099 0.36469 0.36793 0.37057 0.37393 0.38086 0.38383 0.39456 0.39904 0.40590 0.41060 0.41711 0.41735 0.42046 0.42432 0.43175 0.43652 0.44850 0.45198 0.46391 0.46682 0.48061 0.48941 0.49652 0.50187 0.51002 0.51591 0.52298 0.53657 0.54084 0.54860 0.55312 0.55534 0.55762 0.56713 0.57452 0.58015 0.58698 0.59732 0.60533 0.61628 0.62310 0.63482 0.63879 0.64290 0.64603 0.65222 0.65333 0.66436 0.66783 0.67196 0.67961 0.68752 0.68943 0.69328 0.70358 0.70553 0.71047 0.71688 0.72033 0.73166 0.73450 0.73635 0.74050 0.74599 0.75472 0.76455 0.76597 0.77468 0.79265 0.79904 0.80415 0.81172 0.81956 0.83204 0.84403 0.85982 0.86296 0.87445 0.88007 0.89213 0.89543 0.91325 0.91639 0.92922 0.94402 0.96316 0.96991 0.97702 0.97994 0.99272 1.00147 1.00265 1.03039 1.03296 1.04124 1.05275 1.07308 1.09043 1.09155 1.10716 1.11814 1.13028 1.13758 1.14881 1.15521 1.16819 1.19319 1.19570 1.21027 1.22492 1.23036 1.23989 1.25151 1.25950 1.26913 1.27708 1.28343 1.28918 1.29981 1.30327 1.32056 1.33330 1.33942 1.34107 1.35828 1.39298 1.40376 1.41076 1.42375 1.43497 1.44387 1.46764 1.47351 1.47515 1.48485 1.50067 1.52040 1.52857 1.53561 1.54103 1.54759 1.55070 1.55873 1.56451 1.56857 1.58019 1.58204 1.58669 1.59532 1.60138 1.61268 1.61936 1.62869 1.63174 1.64072 1.64490 1.64680 1.66316 1.66683 1.67134 1.68142 1.68971 1.69777 1.70293 1.71821 1.72044 1.72730 1.74025 1.74776 1.75067 1.76364 1.76500 1.77149 1.78190 1.79502 1.80646 1.81474 1.82412 1.83340 1.85011 1.85292 1.85680 1.87176 1.87529 1.88747 1.89785 1.91966 1.92163 1.94859 1.95766 1.96971 1.99382 2.00215 2.02176 2.04434 2.04973 2.05683 2.06461 2.08291 2.10703 2.11064 2.11602 2.13099 2.15045 2.17864 2.18293 2.18619 2.19018 2.20558 2.22251 2.24274 2.27030 2.28643 2.28941 2.31492 2.34216 2.35802 2.40372 2.44915 2.45426 2.46348 2.47507 2.48072 2.49773 2.50146 2.50411 2.51221 2.52069 2.52871 2.53960 2.55376 2.56301 2.57353 2.57692 2.59597 2.60020 2.60806 2.61925 2.62546 2.62961 2.64637 2.65264 2.66040 2.67662 2.68238 2.69362 2.70549 2.73895 2.74836 2.75801 2.78069 2.78586 2.80258 2.82561 2.83339 2.84470 2.85725 2.86228 2.87759 2.89221 2.89483 2.92160 2.92812 2.94153 2.96261 2.96472 2.99113 2.99954 3.00954 3.01588 3.02709 3.05309 3.06480 3.07240 3.09635 3.11835 3.14302 3.15907 3.18304 3.19858 3.21328 3.22272 3.24886 3.28103 3.28266 3.29995 3.35365 3.37027 3.41015 3.44667 3.57398 3.59661 3.64850 3.68574 3.79150 3.79748 3.80560 3.81625 3.81714 3.82174 3.82466 3.82748 3.83299 3.84578 3.85579 3.97515 3.99347 4.00726 4.03541 4.08805 4.10718 4.13163 4.16978 4.24343 4.25637 4.31632 5.04175 5.05747 5.07250 5.09342 5.10945 5.11211 5.12785 5.18683 5.24826 5.28610 5.35348 5.38307 5.46026 5.49149 5.61181 5.64110 5.87060 5.90654 7.15332 7.94918 7.98137 13.93835 13.96015 14.01300 17.34711 17.35511 17.36431 17.44821 17.50649 17.51886 23.78561 23.82352 23.84520 23.85934 23.86865 23.90988 23.93681 23.93782 23.97892 23.98094 49.89498 49.90012 49.90341 49.92955 49.99284 50.01809 163.27842 189.14324 189.17844 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.115739 -0.326590 -0.251186 0.085836 -0.057697 -0.035439 -0.056441 -0.220933 -0.336768 0.906169 -0.756421 -0.732561 -0.123457 0.019005 -0.188006 -0.527164 -0.375567 -0.336593 -0.318294 0.276063 0.239850 0.286871 0.194741 0.195927 0.185454 0.184190 0.162155 0.161236 0.173172 0.161209 0.166305 0.162396 0.204840 0.193781 0.197837 0.192931 0.199411 0.209479 -0.00000 -2.0650 3.1170 3.0697 4.8376 -134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609 -3.3238 5.1829 -1.8591 25.1634 5.9492 -1.2609 -169.9846 75.4493 22.2751 -7.7810 16.8616 48.5832 -5.4704 -13.1768 38.0431 -10.3716 -5479.2299 -2477.4437 -1014.3279 439.2318 -46.2001 122.5584 9.5756 66.5373 -47.3008 -1482.0939 -1200.4019 -577.8711 8.6173 47.2287 29.0621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 ALCAMI 2024-09-05T00:00:00.000 0 Electronicspectrum Malathion CONF889 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.0600869 RMSD=1.653e-09 PG=C01 [X(C10H19O6P1S2)] 0 -1.0986526266 0.0986937619 1.7841366026 0 -4.1712194257 -0.3424159373 0.5278024105 0 -2.2903547152 -0.1386462146 0.0531893071 0 0.7713810759 2.2012612357 0.2187405895 0 2.9904208121 -2.6102706664 0.1486106678 0 -1.5535850566 -1.3427492868 -0.7078171031 0 -1.944534492 1.0833457166 -0.9458100779 0 1.2118620462 0.4582316254 -1.1375931561 0 3.4240434288 -0.5676473237 1.0066117586 0 0.6674353063 0.0365389989 1.1776473589 0 1.149896121 -1.3941046184 0.9659162172 0 0.9073697595 0.908372169 -0.0509203377 0 2.6379947605 -1.4496555432 0.7115904286 0 0.9704908186 3.1376540239 -0.8902089418 0 4.4079383848 -2.8261726489 -0.1522296921 0 0.6375623525 4.5173146764 -0.3759207057 0 4.7859592906 -2.173475192 -1.4663034767 0 -1.8533194627 -1.6777295678 -2.0954359949 0 -2.4680493458 2.4208463411 -0.7274686827 0 1.1972132599 0.500574761 2.0119387933 0 0.9607605559 -1.9841749724 1.8669475933 0 0.6219269714 -1.8721592391 0.1434678908 0 2.0096955497 3.0546357673 -1.213434786 0 0.3193678034 2.8329028485 -1.7102445454 0 5.0024558049 -2.4513465397 0.681233158 0 4.4994064596 -3.9102078588 -0.1990433455 0 1.2916058253 4.7946491013 0.4541673134 0 -0.401211598 4.5692066764 -0.0427026074 0 0.7782715192 5.2417200511 -1.1822450293 0 4.1662773579 -2.5572785693 -2.2802751667 0 5.8313858911 -2.4018458822 -1.6916024237 0 4.6725361373 -1.0889308302 -1.4155615886 0 -2.9171597177 -1.8912943038 -2.2102970735 0 -1.2668019892 -2.5682018461 -2.3090336361 0 -1.5508201441 -0.8570141162 -2.7454275732 0 -2.0560790363 3.0314390616 -1.5270128261 0 -2.1390886254 2.8000532949 0.2411579679 0 -3.5572026747 2.4098868342 -0.7838981136 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,.0987,1.7841;-4.1712,-.3424,.5278;-2.2904,-.1386,.0532;.7714,2.2013,.2187;2.9904,-2.6103,.1486;-1.5536,-1.3427,-.7078;-1.9445,1.0833,-.9458;1.2119,.4582,-1.1376;3.424,-.5676,1.0066;.6674,.0365,1.1776;1.1499,-1.3941,.9659;.9074,.9084,-.0509;2.638,-1.4497,.7116;.9705,3.1377,-.8902;4.4079,-2.8262,-.1522;.6376,4.5173,-.3759;4.786,-2.1735,-1.4663;-1.8533,-1.6777,-2.0954;-2.468,2.4208,-.7275;1.1972,.5006,2.0119;.9608,-1.9842,1.8669;.6219,-1.8722,.1435;2.0097,3.0546,-1.2134;.3194,2.8329,-1.7102;5.0025,-2.4513,.6812;4.4994,-3.9102,-.199;1.2916,4.7946,.4542;-.4012,4.5692,-.0427;.7783,5.2417,-1.1822;4.1663,-2.5573,-2.2803;5.8314,-2.4018,-1.6916;4.6725,-1.0889,-1.4156;-2.9172,-1.8913,-2.2103;-1.2668,-2.5682,-2.309;-1.5508,-.857,-2.7454;-2.0561,3.0314,-1.527;-2.1391,2.8001,.2412;-3.5572,2.4099,-.7839; 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 Malathion CONF889 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 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 1 0 0 0 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1050 A 936 A 936 1353 1050 87 87 2121.0154220339 38 38 38 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 -0.0468657208 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.348674 0.000000 2.114867 1.950495 0.000000 3.219981 5.567325 3.857046 0.000000 5.170489 7.521705 5.831348 5.299047 0.000000 2.914542 3.062586 1.603691 4.338662 4.794587 0.000000 3.022857 3.026955 1.615814 3.159448 6.260539 2.468890 0.000000 3.742225 5.691410 3.746965 2.252069 3.772704 3.328053 3.223412 0.000000 4.637169 7.613672 5.809251 3.914615 2.257544 5.321356 5.946374 3.247120 0.000000 1.868357 4.896783 3.169167 2.369880 3.668894 3.223406 3.525232 2.415484 2.827222 0.000000 2.820266 5.441715 3.774198 3.691639 2.352569 3.180068 4.400904 2.803523 2.420007 1.524579 0.000000 2.836748 5.262267 3.366382 1.327694 4.093869 3.399318 2.994128 1.214990 3.103330 1.525464 2.528671 0.000000 4.184528 6.901098 5.142068 4.129932 1.337228 4.426679 5.492053 3.015521 1.217723 2.511790 1.510697 3.022711 0.000000 4.546291 6.368581 4.717760 1.465007 6.180445 5.145701 3.566602 2.701622 4.831884 3.739624 4.900431 2.382874 5.137094 0.000000 6.528928 8.957312 7.220258 6.215888 1.465085 6.168386 7.501201 4.687553 2.722480 4.894390 3.730403 5.119675 2.402849 6.922997 0.000000 5.215793 6.896237 5.516775 2.394918 7.524198 6.265112 4.334067 4.169667 5.960932 4.742554 6.083411 3.633578 6.386638 1.509569 8.257880 0.000000 7.096250 9.357365 7.518218 6.172077 2.454118 6.438574 7.495155 4.450629 3.247893 5.369998 4.443430 5.152140 3.143388 6.564890 1.515158 7.947629 0.000000 4.333161 3.746612 2.678874 5.224082 5.419151 1.458608 2.992239 3.856829 6.221378 4.472806 4.297863 4.299927 5.301256 5.710901 6.655698 6.894911 6.687421 0.000000 3.684535 3.480246 2.681791 3.381928 7.474928 3.873149 1.452807 4.190681 6.830438 4.375575 5.523670 3.760153 6.566838 3.516228 8.668409 3.763454 8.618254 4.364350 0.000000 2.341880 5.633237 4.050732 2.507833 4.045361 4.285068 4.354134 3.149851 2.666562 1.091804 2.164766 2.122662 2.751392 3.927856 5.104863 4.706302 5.668140 5.560691 4.962454 0.000000 2.930253 5.552108 4.155171 4.502258 2.732069 3.655513 5.075631 3.880163 2.968921 2.155101 1.093532 3.471008 2.105630 5.816798 4.082777 6.885077 5.077257 4.869645 6.155643 2.500183 0.000000 3.088114 5.045996 3.390369 4.076856 2.480846 2.395373 4.063036 2.723942 3.209147 2.171342 1.087984 2.801896 2.136774 5.127203 3.915541 6.410568 4.474519 3.343253 5.360633 3.074411 1.760039 0.000000 5.233054 7.264680 5.503800 2.076728 5.908312 5.682395 4.426459 2.717279 4.477714 4.077725 5.027934 2.678247 4.938534 1.091473 6.439071 2.173387 5.924924 6.172203 4.548412 4.193613 5.998219 5.295318 0.000000 4.658045 5.937750 4.330179 2.079488 6.341767 4.684964 2.961514 2.600680 5.346406 4.034938 5.071411 2.608241 5.438899 1.090547 7.153248 2.172305 6.713700 5.021429 2.984181 4.479399 6.034230 5.066103 1.775723 0.000000 6.703926 9.414215 7.676464 6.305763 2.087398 6.792652 7.962537 5.112962 2.479028 5.022788 4.005124 5.347288 2.568070 7.068458 1.090232 8.290483 2.176235 7.437071 9.029460 4.996448 4.237861 4.451256 6.546925 7.454782 0.000000 7.165372 9.404105 7.771046 7.170967 2.021815 6.594649 8.186429 5.547259 3.712509 5.670634 4.348232 6.011937 3.216897 7.912226 1.088894 9.271907 2.168940 6.995527 9.429047 5.936996 4.527686 4.393837 7.465701 8.076261 1.776576 0.000000 5.434533 7.499155 6.109716 2.655508 7.603432 6.863889 5.119210 4.620019 5.797129 4.853105 6.211493 3.937753 6.392994 2.157799 8.255675 1.092581 8.028292 7.634312 4.600675 4.568877 6.932378 6.707558 2.514795 3.078697 8.144103 9.300065 0.000000 4.879472 6.217915 5.073651 2.655276 7.942586 6.059832 3.917739 4.549825 6.490062 4.814181 6.243743 3.887694 6.784721 2.156195 8.822219 1.092144 8.625378 6.733984 3.058787 4.830143 6.960499 6.524773 3.078476 2.512903 8.888862 9.794946 1.778577 0.000000 6.226796 7.655344 6.315941 3.347715 8.265503 7.001277 4.976108 4.803307 6.748330 5.716230 6.984760 4.480454 7.198589 2.132915 8.906532 1.093033 8.433704 7.459087 4.324668 5.732083 7.845026 7.238041 2.510123 2.508341 8.972155 9.928309 1.772352 1.772572 0.000000 7.161922 9.072198 7.278938 6.357209 2.699062 6.055124 7.237193 4.373510 3.913204 5.561206 4.581407 5.253688 3.537476 6.676645 2.158537 8.131929 1.092639 6.086322 8.438437 6.048877 5.272878 4.348142 6.105946 6.646631 3.079115 2.504580 8.354146 8.755311 8.573718 0.000000 8.146097 10.450795 8.609822 7.102229 3.391299 7.525112 8.553812 5.461407 4.054620 6.390986 5.476705 6.155917 4.108497 7.413271 2.139141 8.751092 1.093540 7.729303 9.647204 6.604227 6.046546 5.548560 6.678859 7.601663 2.513946 2.505406 8.775162 9.495247 9.177010 1.772930 0.000000 6.704859 9.085481 7.179284 5.358668 2.755108 6.271356 6.980335 3.800953 2.774418 4.902270 4.263046 4.475259 2.965511 5.643151 2.164262 6.985117 1.091639 6.587542 7.986236 5.133435 5.035236 4.410380 4.929576 5.866659 2.522216 3.077254 7.038685 7.722835 7.436187 1.777659 1.772816 0.000000 4.818975 3.386573 2.930534 6.021177 6.401631 2.101829 3.375413 4.870296 7.232662 5.295661 5.184252 5.208461 6.292234 6.492055 7.665944 7.554552 7.744107 1.091127 4.582034 6.362105 5.627683 4.250378 7.051940 5.748322 8.449551 7.945225 8.337561 7.264058 8.098950 7.115020 8.778767 7.673257 0.000000 4.888215 4.630054 3.539844 5.769888 4.915865 2.036633 3.956198 4.083546 6.082742 4.762656 4.236063 4.681097 5.061892 6.290893 6.076268 7.587363 6.123881 1.087459 5.369818 5.844618 4.768851 3.172781 6.599400 5.660955 6.946866 6.285077 8.269964 7.538442 8.151494 5.433166 7.126932 6.185651 1.786514 0.000000 4.651321 4.224374 2.982486 4.850975 5.663235 2.094708 2.675562 3.456503 6.237852 4.594520 4.621299 4.052117 5.463366 5.075058 6.790366 6.267934 6.597272 1.089756 3.956998 5.659264 5.371455 3.754606 5.506839 4.264352 7.565007 7.239565 7.089294 6.170105 6.712881 5.982681 7.615380 6.368084 1.795267 1.788650 0.000000 4.525635 4.480958 3.549840 3.425110 7.752662 4.478516 2.036003 4.177617 7.028828 4.868485 6.006531 3.932975 6.864829 3.094661 8.830921 3.284592 8.596994 4.747682 1.087113 5.432620 6.765846 5.831595 4.077915 2.390761 9.206530 9.639728 4.270946 2.703052 3.610782 8.397553 9.579132 7.890762 5.043971 5.708808 4.106080 0.000000 3.280340 3.753243 2.948588 2.971513 7.456007 4.290243 2.096146 4.314389 6.547959 4.048531 5.379001 3.597871 6.411073 3.326176 8.641339 3.322584 8.695269 5.058841 1.090986 4.422010 5.927993 5.427920 4.403755 3.138958 8.875389 9.449391 3.974097 2.496136 4.061872 8.649640 9.712043 8.016679 5.350119 6.006873 4.758140 1.785177 0.000000 4.240387 3.110104 2.966587 4.448083 8.303188 4.254709 2.094427 5.165079 7.798040 5.227620 6.299919 4.766992 7.450706 4.587042 9.552947 4.712086 9.543649 4.618653 1.090669 5.836664 6.837160 6.054837 5.620548 4.008099 9.952183 10.256442 5.543540 3.895165 5.193678 9.303979 10.588782 8.964894 4.576508 5.688000 4.306485 1.786594 1.792768 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1256,-.4714,-1.7675;3.8101,-1.9042,-.3696;2.1243,-1.0035,.0192;.1222,2.2663,-.4013;-3.6912,-1.4035,-.1357;.9899,-1.8054,.8203;2.2303,.3264,.9308;-.9404,.897,1.0366;-3.3419,.594,-1.1278;-.5516,.1496,-1.2272;-1.5231,-.9924,-.9509;-.4773,1.1313,-.0619;-2.9336,-.4897,-.7515;.2597,3.2851,.6424;-5.0949,-1.0722,.1223;1.0778,4.413,.0615;-5.23,-.2386,1.3803;1.1271,-2.13,2.2356;3.2064,1.3665,.655;-.8646,.7152,-2.1071;-1.5474,-1.6713,-1.8079;-1.2166,-1.5712,-.0821;-.7436,3.605,.9295;.7438,2.8229,1.5034;-5.5006,-.5662,-.7541;-5.5739,-2.0442,.2288;.5813,4.85,-.808;2.0696,4.0636,-.2337;1.1974,5.1928,.818;-4.8038,-.7634,2.2387;-6.2903,-.0584,1.578;-4.7303,.7257,1.2706;2.0393,-2.7046,2.4039;.2545,-2.732,2.4781;1.1331,-1.213,2.8243;3.032,2.1379,1.4009;3.0517,1.7715,-.3461;4.2164,.9672,.7541; 0.3915402 0.1924443 0.1563788 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= 936 RedAO= T EigKep= 2.17D-06 NBF= 936 NBsUse= 936 1.00D-06 EigRej= -1.00D+00 NBFU= 936 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= 1024 1022 1022 1024 1024 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06513045525 -1982.15416910853 -0.089038653282 -1982.15084547611 0.003323632424 -1982.15660302215 -0.005757546046 -1982.15668510769 -0.000082085540 -1982.15669111471 -0.000006007016 -1982.15669225649 -0.000001141781 -1982.15669233950 -0.000000083013 -1982.15669235315 -0.000000013642 -1982.15669235362 -0.000000000475 -1982.15669235389 -0.000000000266 -1982.15669235386 0.000000000028 -1982.15669235 12 1.976705985363e+03 -8.925656697223e+03 2.845810998454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413354459 LenY= 1412250909 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. PT20258S Thu Sep 5 00:57:35 2024 -88.87422 -88.81787 -77.18795 -19.18086 -19.17619 -19.16736 -19.16688 -19.12990 -19.12479 -10.32080 -10.31480 -10.23746 -10.22574 -10.22407 -10.22366 -10.22159 -10.19102 -10.15877 -10.15783 -7.95948 -7.90519 -6.66636 -5.92297 -5.91947 -5.91416 -5.86855 -5.86267 -5.86223 -4.82891 -4.82852 -4.82668 -1.12239 -1.11411 -1.08339 -1.04137 -1.03627 -1.02942 -0.84292 -0.78706 -0.77964 -0.76637 -0.72781 -0.70614 -0.70318 -0.68480 -0.65491 -0.62105 -0.57773 -0.56922 -0.55694 -0.53611 -0.52481 -0.52091 -0.50604 -0.49935 -0.49522 -0.48653 -0.47603 -0.47189 -0.46186 -0.45612 -0.44607 -0.43893 -0.43382 -0.42814 -0.40772 -0.40618 -0.39439 -0.39058 -0.38689 -0.37806 -0.37683 -0.36837 -0.36497 -0.36100 -0.35396 -0.34875 -0.34371 -0.32989 -0.32100 -0.31781 -0.31647 -0.30405 -0.29671 -0.27885 -0.26077 -0.25277 -0.03892 -0.02023 -0.00936 -0.00337 0.00079 0.00813 0.01276 0.01913 0.02311 0.02878 0.03402 0.03471 0.03570 0.03872 0.04400 0.04619 0.05378 0.05572 0.05823 0.06510 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0.49836 0.50114 0.50410 0.50993 0.51704 0.51842 0.51931 0.52739 0.53154 0.53749 0.53855 0.54372 0.54722 0.55291 0.56220 0.56515 0.57143 0.57483 0.57744 0.58186 0.58552 0.58700 0.59204 0.60577 0.60625 0.61105 0.61239 0.62040 0.62190 0.62601 0.63457 0.63776 0.64310 0.64880 0.65259 0.65511 0.65941 0.67033 0.67236 0.67368 0.67743 0.68336 0.68633 0.69060 0.69707 0.69879 0.70363 0.70725 0.71568 0.71970 0.72376 0.73151 0.73332 0.73855 0.74498 0.75397 0.75658 0.75954 0.76913 0.77200 0.77283 0.78125 0.78503 0.79626 0.80942 0.82141 0.82788 0.83057 0.83592 0.83783 0.84808 0.85092 0.85769 0.86545 0.86828 0.87277 0.87838 0.88382 0.89422 0.89696 0.90057 0.90608 0.91305 0.91709 0.92361 0.92681 0.93741 0.94463 0.94862 0.95630 0.96176 0.96800 0.97334 0.98113 0.98496 0.98992 0.99652 0.99796 1.00308 1.01670 1.02260 1.02576 1.02869 1.03591 1.03876 1.04577 1.05333 1.05724 1.05927 1.06355 1.07161 1.07308 1.08096 1.08172 1.08743 1.09481 1.10109 1.10341 1.10757 1.11340 1.11612 1.12065 1.12395 1.12733 1.13131 1.13925 1.14099 1.14254 1.14836 1.15162 1.15771 1.16078 1.16558 1.17156 1.17413 1.17831 1.18294 1.18640 1.19114 1.20104 1.20528 1.20701 1.21330 1.21822 1.22341 1.22870 1.23390 1.23718 1.24412 1.24712 1.25000 1.25720 1.25986 1.26288 1.26826 1.27674 1.28185 1.28364 1.29326 1.29857 1.30190 1.30779 1.31341 1.31657 1.32577 1.32854 1.33048 1.34300 1.34868 1.35205 1.35829 1.36249 1.36532 1.37335 1.37730 1.38138 1.38894 1.39059 1.40218 1.40735 1.41136 1.42008 1.42176 1.43342 1.43632 1.44332 1.44989 1.45341 1.45437 1.46213 1.46527 1.47451 1.48875 1.49341 1.49622 1.49985 1.51298 1.51866 1.52273 1.52719 1.54074 1.54754 1.55485 1.56097 1.56397 1.57702 1.58253 1.59961 1.60338 1.61187 1.61908 1.62862 1.64010 1.64882 1.66664 1.67184 1.68011 1.68441 1.68675 1.69604 1.70056 1.71121 1.71565 1.72854 1.73562 1.73728 1.74660 1.74722 1.77080 1.78135 1.78805 1.79295 1.79910 1.80809 1.81831 1.82976 1.83358 1.85533 1.87171 1.87648 1.88151 1.89752 1.89905 1.90775 1.92213 1.92477 1.92948 1.93938 1.94233 1.95558 1.96088 1.96453 1.96997 1.98296 1.98790 1.99486 2.00917 2.01675 2.02190 2.02638 2.03546 2.04727 2.05419 2.06634 2.07208 2.07948 2.09570 2.09713 2.10831 2.12305 2.13037 2.13532 2.14463 2.15160 2.15370 2.16767 2.18161 2.18918 2.19367 2.20554 2.22405 2.23223 2.23664 2.24167 2.24780 2.25559 2.25920 2.26747 2.27914 2.28987 2.29247 2.29740 2.30050 2.33017 2.34000 2.34914 2.35437 2.36698 2.37849 2.39088 2.41430 2.42489 2.43708 2.45269 2.50059 2.50876 2.51184 2.52296 2.54346 2.57361 2.58902 2.63159 2.67080 2.67958 2.71865 2.72577 2.74234 2.75847 2.80019 2.82017 2.82062 2.83373 2.83987 2.84651 2.85320 2.87450 2.88373 2.88810 2.89236 2.90540 2.91208 2.93334 2.94049 2.94488 2.95158 2.95400 2.96434 2.97168 2.98130 2.99175 3.00413 3.01407 3.01579 3.02319 3.03889 3.04193 3.05290 3.06229 3.06439 3.07623 3.08500 3.09162 3.10439 3.10666 3.12878 3.13327 3.13859 3.14831 3.15640 3.16549 3.17463 3.17806 3.20085 3.20756 3.22473 3.22899 3.23604 3.25246 3.25970 3.27715 3.27848 3.29374 3.30318 3.31315 3.32661 3.33279 3.34101 3.34931 3.35491 3.35932 3.36172 3.37938 3.38322 3.38545 3.39295 3.40496 3.42265 3.43160 3.44785 3.46226 3.47434 3.51057 3.52918 3.56212 3.57807 3.58704 3.59165 3.60007 3.60455 3.60986 3.62112 3.63022 3.64002 3.64077 3.65021 3.65520 3.66489 3.67800 3.69218 3.69522 3.71251 3.72434 3.73800 3.74599 3.75429 3.75517 3.76909 3.77930 3.79326 3.80170 3.81393 3.84268 3.84923 3.85311 3.86766 3.87421 3.89410 3.90618 3.90971 3.92933 3.93687 3.94546 3.96357 3.97770 3.99020 4.03864 4.06570 4.08725 4.10440 4.11254 4.12415 4.14045 4.16793 4.17594 4.18470 4.19672 4.21053 4.22221 4.23317 4.26930 4.27356 4.28978 4.29513 4.30694 4.31216 4.31421 4.31474 4.32947 4.33385 4.33906 4.34741 4.35515 4.37622 4.38267 4.40223 4.40646 4.41256 4.42245 4.43077 4.43965 4.45188 4.46234 4.47514 4.48413 4.49592 4.49693 4.50257 4.51780 4.52233 4.52803 4.53429 4.55647 4.57928 4.58437 4.59406 4.60122 4.61847 4.62716 4.63144 4.64181 4.65446 4.67259 4.67892 4.68773 4.69170 4.70353 4.70901 4.71483 4.72040 4.75379 4.76766 4.78278 4.79000 4.81118 4.82525 4.82630 4.83557 4.86532 4.92776 4.97970 4.99888 5.05776 5.07507 5.07671 5.09179 5.11109 5.11448 5.13649 5.14623 5.18125 5.19174 5.20380 5.21217 5.21587 5.22393 5.25066 5.26626 5.28569 5.29966 5.31204 5.32741 5.38224 5.38675 5.39486 5.42822 5.43123 5.45888 5.46293 5.47457 5.49119 5.51236 5.52119 5.54339 5.55032 5.55743 5.57199 5.57426 5.58869 5.60002 5.60894 5.61750 5.63011 5.63779 5.64499 5.65193 5.66781 5.70684 5.71157 5.73819 5.76047 5.76414 5.76646 5.80371 5.80939 5.81398 5.81998 5.82701 5.83712 5.84562 5.85561 5.86858 5.90722 5.93221 5.95225 5.97041 5.98536 6.05354 6.07338 6.10236 6.12554 6.25721 6.33162 6.33374 6.34460 6.35418 6.36501 6.41549 6.42466 6.53261 6.89820 6.91530 7.05690 7.14166 7.16798 7.21244 7.21834 7.22291 7.22889 7.23861 7.27676 7.30209 7.30987 7.33692 7.35434 7.36058 7.39929 7.40601 7.41246 7.44074 7.46047 7.48506 7.51890 7.58216 7.63586 7.69182 7.72566 7.76807 7.78668 7.82723 7.87956 7.88322 7.89427 7.91327 7.92411 7.94034 7.94968 7.96760 7.97261 7.99150 8.03434 8.06213 8.12459 8.13757 8.15292 8.18593 8.23369 8.24228 8.24269 8.28418 8.31449 8.32031 8.40477 8.41351 8.46813 8.55251 8.75753 14.24129 14.25362 14.31704 14.40248 14.40916 14.41418 14.41916 14.42406 14.43157 14.43988 14.44667 14.46208 14.46482 14.47756 14.48311 14.50853 14.53548 14.56886 14.58788 14.67949 14.69009 14.71125 14.75587 14.76884 14.77875 14.86901 14.90780 14.91724 14.96084 15.08162 15.09987 15.20629 15.26449 17.46337 17.49339 17.57264 17.78259 17.82527 17.98432 24.25755 24.26227 24.26597 24.29415 24.32465 24.50070 24.52157 24.52893 25.07399 25.11744 50.13825 50.15286 50.23113 50.26674 50.47450 50.50224 164.06054 189.34049 189.44947 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.768076 -0.693562 0.995977 -0.463870 -0.576684 -0.379712 -0.480196 -0.747724 -0.778969 0.481327 -0.450309 0.739932 0.766341 0.137491 0.081113 -0.491811 -0.433205 -0.154476 -0.177750 0.179660 0.170527 0.250417 0.171128 0.192615 0.178219 0.163774 0.158077 0.172131 0.162313 0.164675 0.163661 0.178057 0.178792 0.172809 0.184524 0.182294 0.184227 0.186264 -0.00000 -2.1392 2.9991 3.0008 4.7514 -134.3886 -124.7607 -131.8188 25.3225 5.8597 -1.4141 -4.0659 5.5620 -1.4961 25.3225 5.8597 -1.4141 -166.8420 72.8013 21.2286 -8.3174 15.9010 48.3303 -4.5673 -12.9005 36.8255 -10.2264 -5492.5861 -2472.2882 -1012.2314 435.6876 -44.3386 121.3099 7.2662 66.0320 -46.0909 -1477.9104 -1196.5359 -578.2278 7.2543 46.9245 29.3541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Malathion CONF889 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.1566924 RMSD=2.095e-09 Dipole=1.1643515,0.7232169,-1.2711036 Quadrupole=-14.4048323,15.8042296,-1.3993973,-11.2109386,5.6228615,-1.1608721 PG=C01 [X(C10H19O6P1S2)] 0 -1.0986526266 0.0986937619 1.7841366026 0 -4.1712194257 -0.3424159373 0.5278024105 0 -2.2903547152 -0.1386462146 0.0531893071 0 0.7713810759 2.2012612357 0.2187405895 0 2.9904208121 -2.6102706664 0.1486106678 0 -1.5535850566 -1.3427492868 -0.7078171031 0 -1.944534492 1.0833457166 -0.9458100779 0 1.2118620462 0.4582316254 -1.1375931561 0 3.4240434288 -0.5676473237 1.0066117586 0 0.6674353063 0.0365389989 1.1776473589 0 1.149896121 -1.3941046184 0.9659162172 0 0.9073697595 0.908372169 -0.0509203377 0 2.6379947605 -1.4496555432 0.7115904286 0 0.9704908186 3.1376540239 -0.8902089418 0 4.4079383848 -2.8261726489 -0.1522296921 0 0.6375623525 4.5173146764 -0.3759207057 0 4.7859592906 -2.173475192 -1.4663034767 0 -1.8533194627 -1.6777295678 -2.0954359949 0 -2.4680493458 2.4208463411 -0.7274686827 0 1.1972132599 0.500574761 2.0119387933 0 0.9607605559 -1.9841749724 1.8669475933 0 0.6219269714 -1.8721592391 0.1434678908 0 2.0096955497 3.0546357673 -1.213434786 0 0.3193678034 2.8329028485 -1.7102445454 0 5.0024558049 -2.4513465397 0.681233158 0 4.4994064596 -3.9102078588 -0.1990433455 0 1.2916058253 4.7946491013 0.4541673134 0 -0.401211598 4.5692066764 -0.0427026074 0 0.7782715192 5.2417200511 -1.1822450293 0 4.1662773579 -2.5572785693 -2.2802751667 0 5.8313858911 -2.4018458822 -1.6916024237 0 4.6725361373 -1.0889308302 -1.4155615886 0 -2.9171597177 -1.8912943038 -2.2102970735 0 -1.2668019892 -2.5682018461 -2.3090336361 0 -1.5508201441 -0.8570141162 -2.7454275732 0 -2.0560790363 3.0314390616 -1.5270128261 0 -2.1390886254 2.8000532949 0.2411579679 0 -3.5572026747 2.4098868342 -0.7838981136