Gaussian 16 GINC-DEPAZ05 APULGAR Optimization Pirimiphos-methyl CONF7 water EM64L-G16RevC.01 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 81 81 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C11H20N3O3PS)] C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 285.1747609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1902,-.9344,-1.8614;2.3753,-.0789,-.1606;1.4207,1.2221,.1313;2.2009,-1.0519,1.0783;3.7818,.6066,.1399;-2.413,-1.2546,-.0402;-2.6154,1.0316,.2205;-.4936,-.0112,.0615;-3.8558,-1.4188,.0144;-1.6146,-2.4473,-.2813;-1.8333,-.0475,.0817;-4.5254,-1.3064,-1.3442;-1.1205,-3.1135,.9906;-2.0185,2.2115,.3233;.0638,1.167,.1489;-.6345,2.3523,.2791;-2.883,3.4185,.4833;2.1805,-.5998,2.4416;4.4392,1.43,-.8307;-4.0534,-2.4026,.4435;-4.2778,-.6918,.7051;-2.239,-3.1439,-.8428;-.7722,-2.1998,-.9262;-5.598,-1.4801,-1.2506;-4.3822,-.3169,-1.7781;-4.1302,-2.0442,-2.0442;-.4432,-2.4644,1.5459;-1.9498,-3.3822,1.6465;-.5803,-4.0292,.747;-.1458,3.3125,.3544;-2.6259,3.9565,1.3966;-2.7317,4.1112,-.3456;-3.9362,3.1514,.523;2.1303,-1.4932,3.0574;1.3042,.0164,2.6399;3.0839,-.0452,2.6915;5.4424,1.6149,-.4557;3.9193,2.3803,-.9522;4.5041,.9247,-1.7945; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6019233/Gau-3932435.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6019233/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CO #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 Pirimiphos-methyl CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 18 19 9 10 11 11 14 11 15 12 20 21 13 22 23 24 25 26 27 28 29 16 17 16 30 31 32 33 34 35 36 37 38 39 1.9128 1.6398 1.5849 1.5933 1.3582 1.4365 1.4326 1.4531 1.4553 1.3446 1.34 1.3263 1.3403 1.3063 1.5189 1.0914 1.0879 1.5185 1.0911 1.0894 1.0905 1.0899 1.0911 1.0901 1.0909 1.0907 1.3918 1.4933 1.3818 1.0801 1.0907 1.0908 1.0872 1.0862 1.0894 1.089 1.0868 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 2 9 9 10 11 11 6 6 6 12 12 20 6 6 6 13 13 22 6 6 7 9 9 9 24 24 25 10 10 10 27 27 28 7 7 16 3 3 8 14 14 15 14 14 14 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 10 11 11 14 15 12 20 21 20 21 21 13 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 8 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.181 114.1941 116.458 106.4915 97.9849 102.3482 123.483 123.3813 121.6417 117.2767 121.7442 120.9432 117.4995 116.7371 113.3139 107.2422 109.4827 109.7875 110.3304 106.4104 113.5332 107.1359 109.6436 109.7014 110.1093 106.436 118.7281 116.9971 124.274 110.184 111.4241 111.3501 107.9406 107.678 108.1186 111.5689 111.3625 110.0247 108.2206 107.8172 107.697 122.348 117.8254 119.8256 117.515 118.1204 124.356 114.7555 122.5251 122.7144 110.6056 110.583 111.4788 106.8771 108.6016 108.5502 106.2484 111.2311 111.489 108.9566 109.0901 109.7207 106.7103 110.9572 111.0939 109.2932 109.2107 109.5112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 17 17 7 7 7 16 16 16 3 3 8 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 15 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 15 15 15 18 18 18 19 19 19 8 16 34 35 36 37 38 39 12 20 21 12 20 21 13 22 23 13 22 23 7 8 7 8 6 8 16 17 6 7 3 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 14 30 14 30 61.39 -67.8447 -173.315 -174.2031 -43.2614 59.0436 45.4437 -80.3628 170.7231 7.1058 -173.9134 -175.4885 66.072 -56.7476 -169.7052 71.3223 -50.7562 -88.0938 33.2202 148.2805 89.7461 -148.9399 -33.8796 -94.1582 27.1108 142.2259 87.9835 -150.7474 -35.6324 -1.8355 177.8518 175.926 -4.3867 -179.2443 1.0929 0.5893 -179.7809 178.4524 -1.8794 179.9386 1.0275 177.5503 -62.6619 58.1393 57.6782 177.466 -61.7328 -59.2897 60.4981 -178.7007 -63.6577 57.3828 176.7212 176.5213 -62.4382 56.9001 59.7037 -179.2558 -59.9174 -1.3099 179.4855 179.0675 -0.1371 122.5636 -119.2392 1.6218 -57.797 60.4003 -178.7387 -178.4364 0.7665 0.4686 179.6715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 573 A 554 A 872 573 1907.8750795591 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.10D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Berny optimization. local minimum Step number 51 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00051 0.00181 0.00221 0.00322 0.00467 0.00580 0.00595 0.00982 0.01725 0.02075 0.02158 0.02284 0.02446 0.02562 0.02706 0.02939 0.03046 0.04250 0.04295 0.04582 0.05194 0.05482 0.05538 0.05642 0.05747 0.05749 0.05786 0.06596 0.07210 0.09646 0.09724 0.10288 0.10358 0.10704 0.10792 0.12477 0.12924 0.13012 0.13740 0.14656 0.15385 0.15824 0.15837 0.15921 0.15965 0.15980 0.15988 0.16000 0.16013 0.16023 0.16070 0.16090 0.16143 0.16183 0.16729 0.17428 0.21528 0.21885 0.21952 0.22177 0.22679 0.23162 0.24368 0.24836 0.24986 0.25348 0.26563 0.27513 0.29241 0.30485 0.30566 0.32921 0.33234 0.34219 0.34259 0.34589 0.34678 0.34692 0.34718 0.34739 0.34746 0.34784 0.34809 0.34829 0.34853 0.34920 0.34930 0.34986 0.35170 0.35250 0.35343 0.35682 0.36059 0.36985 0.37826 0.38661 0.40759 0.42162 0.44254 0.45555 0.47204 0.47593 0.50006 0.54557 0.55075 0.56387 0.57517 0.62495 0.65317 0.71764 -7.53532823e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.66523 3.11438 3.00946 3.02918 2.61030 2.76165 2.75050 2.77238 2.77780 2.55919 2.55324 2.53498 2.56742 2.47651 2.88638 2.06521 2.05687 2.88665 2.06297 2.05904 2.06729 2.06527 2.06668 2.06347 2.06687 2.06733 2.63628 2.83498 2.62535 2.04071 2.06083 2.06710 2.06700 2.05425 2.06003 2.05977 2.05506 2.06117 2.06203 2.02647 1.98725 2.04819 1.88005 1.70856 1.77816 2.18953 2.13765 2.12908 2.04233 2.12925 2.11102 2.04865 2.02819 1.97124 1.86734 1.90077 1.92224 1.92725 1.87143 1.97355 1.86327 1.90538 1.92327 1.92500 1.86958 2.07919 2.03453 2.16945 1.92066 1.93517 1.93631 1.89120 1.88738 1.89176 1.93420 1.93483 1.91934 1.89609 1.88965 1.88851 2.13355 2.03876 2.11087 2.05708 2.04522 2.18045 2.00605 2.14712 2.13001 1.94770 1.92009 1.92048 1.90010 1.90047 1.87330 1.83896 1.91853 1.91705 1.92513 1.92853 1.93349 1.84348 1.91748 1.92183 1.92536 1.92239 1.93147 1.10268 -1.14903 -2.98544 -3.05235 -0.77858 1.00843 1.01963 -1.16001 -3.08108 0.28932 -2.88268 3.12241 1.04830 -1.08341 -3.07987 1.12690 -1.00473 -1.53453 0.58340 2.60085 1.64362 -2.52164 -0.50418 -1.64459 0.47327 2.48872 1.46085 -2.70448 -0.68903 -0.05421 3.08223 3.12536 -0.02138 3.13045 -0.00557 0.00196 3.14058 -3.12757 0.00858 3.10026 -0.00834 3.10596 -1.08516 1.01792 1.01940 3.11147 -1.06864 -1.04419 1.04788 -3.13223 -1.08118 1.02571 3.11335 3.11838 -1.05792 1.02972 1.05781 -3.11849 -1.03085 -0.00165 -3.13969 -3.14016 0.00500 3.13597 -1.03621 1.02422 -0.00855 2.10245 -2.12030 -3.10367 0.03440 0.00513 -3.13998 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -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 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-0.00036 -0.00037 0.00032 0.00031 0.00031 0.00052 0.00053 0.00052 -0.00015 -0.00014 -0.00015 -0.00039 -0.00032 0.00032 0.00038 -0.00001 -0.00007 -0.00002 0.00002 0.00003 0.00010 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00007 0.00002 0.00003 -0.00002 -0.00013 -0.00015 -0.00008 -0.00010 -0.00012 -0.00004 -0.00011 -0.00006 -0.00004 0.00001 3.66520 3.11440 3.00948 3.02921 2.61029 2.76164 2.75049 2.77239 2.77781 2.55919 2.55323 2.53499 2.56743 2.47650 2.88638 2.06521 2.05688 2.88665 2.06297 2.05904 2.06729 2.06527 2.06669 2.06347 2.06687 2.06733 2.63628 2.83498 2.62536 2.04071 2.06084 2.06709 2.06701 2.05425 2.06003 2.05977 2.05507 2.06117 2.06203 2.02648 1.98726 2.04818 1.88004 1.70857 1.77814 2.18953 2.13770 2.12910 2.04229 2.12925 2.11104 2.04865 2.02819 1.97123 1.86735 1.90079 1.92223 1.92726 1.87142 1.97354 1.86327 1.90537 1.92329 1.92501 1.86958 2.07919 2.03453 2.16945 1.92067 1.93517 1.93631 1.89120 1.88738 1.89176 1.93420 1.93482 1.91934 1.89608 1.88965 1.88851 2.13355 2.03875 2.11088 2.05709 2.04522 2.18044 2.00605 2.14713 2.12999 1.94767 1.92009 1.92049 1.90009 1.90044 1.87336 1.83896 1.91851 1.91706 1.92513 1.92853 1.93349 1.84349 1.91750 1.92184 1.92535 1.92238 1.93146 1.10283 -1.14890 -2.98528 -3.05225 -0.77846 1.00856 1.01955 -1.16010 -3.08116 0.28908 -2.88285 3.12282 1.04872 -1.08299 -3.08001 1.12678 -1.00486 -1.53488 0.58303 2.60048 1.64395 -2.52132 -0.50387 -1.64407 0.47379 2.48924 1.46070 -2.70462 -0.68918 -0.05459 3.08191 3.12568 -0.02100 3.13044 -0.00564 0.00194 3.14060 -3.12753 0.00868 3.10029 -0.00838 3.10594 -1.08518 1.01790 1.01938 3.11146 -1.06865 -1.04420 1.04788 -3.13223 -1.08112 1.02577 3.11340 3.11844 -1.05786 1.02977 1.05786 -3.11844 -1.03081 -0.00158 -3.13967 -3.14013 0.00497 3.13584 -1.03637 1.02414 -0.00864 2.10234 -2.12034 -3.10379 0.03434 0.00509 -3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001182 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.092405e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 18 19 9 10 11 11 14 11 15 12 20 21 13 22 23 24 25 26 27 28 29 16 17 16 30 31 32 33 34 35 36 37 38 39 1.9396 1.6481 1.5925 1.603 1.3813 1.4614 1.4555 1.4671 1.4699 1.3543 1.3511 1.3415 1.3586 1.3105 1.5274 1.0929 1.0885 1.5275 1.0917 1.0896 1.094 1.0929 1.0936 1.0919 1.0937 1.094 1.3951 1.5002 1.3893 1.0799 1.0905 1.0939 1.0938 1.0871 1.0901 1.09 1.0875 1.0907 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 2 9 9 10 11 11 6 6 6 12 12 20 6 6 6 13 13 22 6 6 7 9 9 9 24 24 25 10 10 10 27 27 28 7 7 16 3 3 8 14 14 15 14 14 14 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 10 11 11 14 15 12 20 21 20 21 21 13 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 8 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.1084 113.8609 117.3525 107.7192 97.893 101.881 125.4507 122.4786 121.987 117.0166 121.997 120.9526 117.3791 116.2066 112.9435 106.9909 108.9062 110.1363 110.4233 107.2252 113.0762 106.7576 109.1702 110.1955 110.2941 107.1193 119.129 116.57 124.3003 110.046 110.8769 110.9425 108.3579 108.1391 108.3898 110.8212 110.8573 109.97 108.6377 108.2689 108.2034 122.2434 116.8122 120.9442 117.8619 117.1823 124.9304 114.9383 123.021 122.0404 111.595 110.0128 110.0355 108.8675 108.8891 107.3324 105.3644 109.9236 109.8388 110.3017 110.4968 110.7807 105.6239 109.8634 110.1129 110.3152 110.1446 110.6649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 17 17 7 7 7 16 16 16 3 3 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 15 15 15 18 18 18 19 19 19 8 16 34 35 36 37 38 39 12 20 21 12 20 21 13 22 23 13 22 23 7 8 7 8 6 8 16 17 6 7 3 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 14 30 14 63.1787 -65.8347 -171.0529 -174.8871 -44.6096 57.7789 58.4207 -66.4636 -176.5329 16.5766 -165.1655 178.901 60.0634 -62.0746 -176.4638 64.5669 -57.5667 -87.9219 33.4261 149.0178 94.1727 -144.4792 -28.8876 -94.2281 27.1161 142.593 83.7005 -154.9553 -39.4784 -3.1059 176.599 179.0701 -1.225 179.3614 -0.3191 0.1122 179.9422 -179.1964 0.4916 177.6318 -0.4779 177.9584 -62.1748 58.3224 58.4075 178.2743 -61.2284 -59.8278 60.0389 -179.4638 -61.9471 58.7689 178.3816 178.6699 -60.6141 58.9986 60.6078 -178.6763 -59.0635 -0.0947 -179.8908 -179.9177 0.2862 179.6779 -59.3706 58.6836 -0.4898 120.4617 -121.4841 -177.8274 1.9709 0.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0408228064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 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6.820119 7.894183 3.543474 1.777092 1.762343 0.000000 4.984526 3.536022 4.069558 2.039421 3.981681 5.236943 6.079893 4.103151 6.472166 4.614783 5.034305 7.693216 3.610394 6.306291 4.457064 5.613927 7.670481 1.087060 5.401818 6.442106 6.763137 5.527061 4.457629 8.572656 7.971541 7.685317 2.688221 4.246300 3.602710 6.153217 7.990759 8.435562 7.842963 0.000000 4.689129 2.950698 2.747099 2.099958 3.464609 4.589701 4.777616 3.022783 5.839264 4.472312 3.980457 7.073547 3.831664 4.757926 3.019493 3.990337 6.046804 1.090123 4.682758 6.060212 5.914925 5.534644 4.341149 7.964228 7.163111 7.271969 2.752669 4.415603 4.286376 4.461077 6.279354 6.886214 6.240677 1.786727 0.000000 4.754755 2.963634 3.412476 2.098795 2.713965 6.161196 6.429845 4.431096 7.487744 5.791383 5.581446 8.646464 5.082843 6.280252 4.254606 5.276383 7.547868 1.089983 3.999330 7.668135 7.655248 6.799371 5.447325 9.585136 8.720783 8.717661 4.073094 5.774190 5.210916 5.512695 7.623432 8.391081 7.833754 1.788727 1.794316 0.000000 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4.804591 1.786240 1.794541 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,-.8316,-2.0842;2.4054,-.3245,-.216;1.55,1.012,.2291;2.0331,-1.4972,.7951;3.8391,.1396,.3305;-2.6276,-.9266,-.0373;-2.5117,1.3945,.1627;-.5358,.0431,.0621;-4.0931,-.9009,.0257;-1.9879,-2.2436,-.1679;-1.8852,.2016,.0631;-4.7472,-.8307,-1.3527;-1.576,-2.845,1.1745;-1.7425,2.4879,.2735;.1755,1.1379,.176;-.3491,2.4196,.2853;-2.4512,3.8057,.3819;1.9546,-1.2923,2.2399;4.5581,1.2645,-.2494;-4.4064,-1.8101,.545;-4.4051,-.0565,.6376;-2.7074,-2.8948,-.6678;-1.1228,-2.1575,-.8248;-5.8364,-.8505,-1.2524;-4.4659,.0895,-1.8709;-4.4468,-1.6808,-1.9717;-.8382,-2.2129,1.6729;-2.4421,-2.9572,1.833;-1.1331,-3.8334,1.0209;.282,3.2912,.3757;-1.7473,4.6336,.4734;-3.0759,3.9685,-.5011;-3.1124,3.8051,1.2532;1.665,-2.2556,2.6521;1.1987,-.5407,2.4679;2.9288,-.99,2.6241;5.5114,1.3032,.2724;3.9987,2.1863,-.085;4.7197,1.0971,-1.3155; 0.4633363 0.2101047 0.1743802 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= 570 570 570 570 570 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.31D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 569 569 569 569 569 MxSgAt= 39 MxSgA2= 39. 1 -2.93212634e-01 1.23463422e+00 1.37339237e+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 39 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001203137 -0.007035266 -0.013217177 -0.000153398 -0.000381769 0.002489479 0.011737315 0.005306435 0.001151450 0.000033980 -0.005746574 -0.003151073 0.002402029 -0.002432930 0.006937234 -0.001477277 -0.002479707 -0.000180474 -0.012795730 0.000943939 0.000677920 0.007589474 -0.007920643 -0.000398211 -0.006521749 -0.002153827 0.003596248 0.002840415 -0.005830466 -0.004715023 -0.000878342 -0.002458986 0.000139640 -0.002131749 0.000179403 -0.003784689 0.001743579 -0.001946578 0.003897546 0.000732402 0.007774821 0.000653251 -0.008549279 0.004917264 0.000588413 0.002943868 0.004737060 0.000404021 -0.002968260 0.003720161 0.000691629 -0.000247999 0.002147247 0.013459606 0.007446305 0.008476474 -0.007215167 0.000403695 -0.001365358 0.000365907 0.000259347 0.001208138 0.000276769 -0.001146378 -0.000433036 -0.000354004 0.000634976 0.001249117 0.000108736 -0.002412234 -0.000401445 0.000584746 0.000861230 0.001924000 -0.000251537 0.001285617 -0.001446447 -0.000753739 0.001068392 0.002041972 0.000278212 -0.002113511 -0.000144709 0.000770214 0.001260916 -0.001918305 -0.000846553 0.000799715 -0.000205107 -0.000076459 0.000972318 0.000920125 0.001904517 0.000734116 0.001206792 -0.001911213 -0.001586677 -0.001143561 -0.000085422 -0.000153876 -0.001982117 -0.000240796 -0.001758111 0.001051526 -0.002365568 0.001876359 0.000796045 -0.001807368 0.000719191 -0.000441241 0.001594756 -0.002093109 0.000739154 0.001031228 -0.000154424 -0.001471602 -0.000247047 0.013459606 0.003737091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1561.10562785358 -1561.10562852942 -0.000000675840 -1561.10562853369 -0.000000004263 -1561.10562853594 -0.000000002257 -1561.10562853611 -0.000000000163 -1561.10562853626 -0.000000000157 -1561.10562853618 0.000000000087 -1561.10562854 7 1.556548218198e+03 -7.452709631471e+03 2.447091139849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 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) PT335001.400S Mon Feb 5 14:33:01 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 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263082 0.264913 -0.100142 -0.092682 -0.135831 0.144013 -0.223571 -0.112876 -0.158990 -0.192351 -0.518116 -0.413602 -0.458902 0.215681 0.179471 -0.452063 -0.485584 -0.344664 -0.343209 0.173956 0.175012 0.174520 0.174627 0.154752 0.148730 0.149467 0.154804 0.151354 0.159462 0.165729 0.184955 0.188291 0.164143 0.192215 0.193616 0.198751 0.191719 0.193721 0.201763 -0.00000 -88.81818 -77.21788 -19.18412 -19.17078 -19.16812 -14.33821 -14.31193 -14.30404 -10.28959 -10.27869 -10.23096 -10.22619 -10.22596 -10.19607 -10.19578 -10.17135 -10.16281 -10.15331 -10.15200 -7.90621 -6.69757 -5.87082 -5.86276 -5.86260 -4.86048 -4.85952 -4.85745 -1.11948 -1.07176 -1.04984 -1.00729 -0.93253 -0.89531 -0.80215 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0.23877 0.24170 0.24676 0.24988 0.25063 0.25934 0.26213 0.26613 0.26870 0.27165 0.27581 0.27954 0.28416 0.28542 0.29006 0.29146 0.29962 0.30135 0.30748 0.31018 0.31422 0.31822 0.32048 0.32624 0.32750 0.32888 0.33667 0.33913 0.34445 0.34678 0.35157 0.35410 0.36191 0.36408 0.36849 0.37214 0.37385 0.38110 0.38522 0.38623 0.39398 0.40064 0.40610 0.41408 0.42385 0.43118 0.43803 0.44182 0.44899 0.45198 0.46013 0.46850 0.47719 0.48123 0.49265 0.49618 0.50260 0.50848 0.51366 0.53383 0.53582 0.54364 0.55885 0.56223 0.56720 0.57176 0.57472 0.58948 0.60283 0.60397 0.61356 0.61725 0.62273 0.62497 0.63191 0.63629 0.64122 0.64758 0.65432 0.66377 0.66676 0.67072 0.68034 0.68463 0.68790 0.69060 0.69653 0.70033 0.70773 0.71441 0.71795 0.72298 0.73242 0.73939 0.74317 0.75491 0.75662 0.76113 0.76366 0.77671 0.78565 0.79129 0.79623 0.80819 0.81442 0.83452 0.83966 0.84802 0.85616 0.86185 0.87219 0.87544 0.89519 0.90802 0.91622 0.92981 0.93316 0.93926 0.94313 0.94735 0.95847 0.96550 0.97517 0.98607 0.99010 1.00201 1.00487 1.01314 1.02086 1.02850 1.03553 1.03991 1.04794 1.06736 1.09258 1.09565 1.10531 1.11327 1.12509 1.13173 1.14509 1.15984 1.17008 1.19469 1.20214 1.22063 1.22870 1.23802 1.25060 1.26548 1.27565 1.29450 1.30734 1.32029 1.34222 1.34395 1.35446 1.36388 1.37339 1.38236 1.38715 1.40545 1.41192 1.42913 1.44624 1.45200 1.45870 1.46477 1.47579 1.48560 1.49162 1.51182 1.51814 1.52321 1.53719 1.54847 1.55475 1.55863 1.56845 1.56923 1.57399 1.57948 1.59088 1.59461 1.60363 1.60458 1.61162 1.61295 1.62366 1.63636 1.63988 1.65396 1.65886 1.67251 1.67352 1.68058 1.69682 1.69860 1.71030 1.71633 1.71875 1.73038 1.73334 1.74090 1.74885 1.75508 1.75993 1.77439 1.77563 1.78765 1.79759 1.80726 1.80985 1.82304 1.82913 1.84300 1.84724 1.85787 1.87354 1.88215 1.88396 1.89272 1.92737 1.94816 1.95545 1.96597 1.97049 1.97772 2.00631 2.02135 2.03416 2.04378 2.06181 2.08175 2.08764 2.11162 2.11867 2.13036 2.14422 2.15459 2.17264 2.17763 2.18062 2.20088 2.21720 2.23944 2.24152 2.26601 2.27878 2.29821 2.30725 2.33038 2.35897 2.37295 2.38474 2.39619 2.42268 2.44091 2.45159 2.45291 2.47129 2.47291 2.49301 2.49384 2.49859 2.50819 2.52088 2.52249 2.52895 2.53034 2.54358 2.55476 2.55762 2.57290 2.58021 2.58672 2.60239 2.61594 2.62399 2.63226 2.63578 2.64012 2.65116 2.66108 2.67169 2.67617 2.68174 2.68717 2.71259 2.72230 2.72958 2.74745 2.76157 2.77107 2.77527 2.77921 2.78390 2.79858 2.80964 2.82491 2.85840 2.86110 2.86973 2.87897 2.89967 2.91224 2.92650 2.93545 2.96033 2.96490 2.98013 2.98975 2.99325 3.01183 3.02349 3.03808 3.03939 3.04583 3.07799 3.10187 3.10768 3.13677 3.14522 3.15772 3.26927 3.28612 3.28731 3.34324 3.39696 3.41625 3.45023 3.49171 3.52573 3.63077 3.66659 3.72949 3.78485 3.78766 3.79794 3.79906 3.80496 3.81122 3.81807 3.82093 3.82938 3.83725 3.83755 3.86006 3.89660 3.92086 3.97076 3.97487 3.98860 4.00740 4.01006 4.01574 4.18775 4.25123 4.25689 4.33127 4.45334 4.57658 4.80955 4.89876 5.01806 5.03216 5.06181 5.07951 5.10728 5.20936 5.24797 5.32329 5.44782 5.46757 5.71217 7.23238 7.99722 13.95662 13.98271 14.02032 17.36372 17.39008 17.49612 23.75174 23.86915 23.90238 23.90779 23.92572 23.92979 23.93965 23.98989 24.00592 24.01884 24.11729 35.57242 35.69971 35.73456 49.88611 49.89475 49.94879 163.35030 189.20011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266731 0.224996 -0.097778 -0.099762 -0.168331 0.116214 -0.227895 -0.086534 -0.173916 -0.165880 -0.386317 -0.408333 -0.489896 0.251998 0.116011 -0.561431 -0.431526 -0.341397 -0.321368 0.175022 0.176669 0.178131 0.176987 0.155544 0.149164 0.151037 0.161994 0.150814 0.160885 0.169055 0.169985 0.177311 0.176915 0.197643 0.195011 0.198863 0.194270 0.201130 0.201447 -0.00000 -5.26788249e-01 1.00693847e+00 1.99569453e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3390 2.5594 5.0725 5.8373 -114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144 5.8897 4.1914 -10.0812 16.8246 8.5320 -5.0144 52.5746 34.5089 41.5269 -14.3308 22.6184 19.6391 6.5621 -7.7427 15.0759 -16.6823 -5157.4509 -2166.6488 -963.7251 329.1218 36.5283 17.9915 -3.2961 81.9192 -38.6930 -1251.0889 -1128.4571 -553.0787 -37.4975 21.5666 -7.9183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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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) 0 1-A -1561.1056285 4.243E-9 7.409E-6 1.8853495,5.808865,-7.6942146,12.3792825,6.2283569,-3.5842182 C01 [X(C11H20N3O3P1S1)] -0.5857978 0.9820554 1.9916414 -0.000000618 -0.000005655 0.000002696 0.000014819 -0.000000094 -0.000007839 -0.000016589 -0.000000839 -0.000008772 -0.000004862 -0.000004759 0.000003070 0.000003573 0.000006770 -0.000011804 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3598,-.6306,-2.2065;2.4698,-.0747,-.3516;1.4802,1.1656,.0937;2.2591,-1.2608,.69;3.8553,.5594,.1463;-2.4562,-1.2371,-.0214;-2.599,1.0859,.1344;-.486,-.0357,.0023;-3.9131,-1.3757,.0822;-1.6749,-2.4759,-.1467;-1.8441,-.0305,.0383;-4.6063,-1.4082,-1.2784;-1.163,-2.9991,1.194;-1.9561,2.2612,.2044;.0994,1.1345,.0769;-.5642,2.3508,.1783;-2.8066,3.4925,.3093;2.1952,-1.0363,2.1326;4.4269,1.746,-.4732;-4.1078,-2.3035,.6259;-4.3028,-.5594,.6876;-2.3287,-3.2144,-.6147;-.8424,-2.3063,-.829;-5.6833,-1.5487,-1.1473;-4.4446,-.473,-1.8204;-4.2275,-2.2316,-1.8905;-.4889,-2.2777,1.6604;-1.9934,-3.1947,1.8784;-.615,-3.9342,1.0455;-.0338,3.2897,.2356;-2.199,4.3963,.3666;-3.4684,3.5655,-.5586;-3.4407,3.4353,1.1987;2.0274,-2.0174,2.5697;1.3651,-.3702,2.3685;3.1384,-.6181,2.484;5.3828,1.9028,.0209;3.771,2.602,-.3095;4.5789,1.5759,-1.5403; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization Pirimiphos-methyl CONF7 water EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3598,-.6306,-2.2065;2.4698,-.0747,-.3516;1.4802,1.1656,.0937;2.2591,-1.2608,.69;3.8553,.5594,.1463;-2.4562,-1.2371,-.0214;-2.599,1.0859,.1344;-.486,-.0357,.0023;-3.9131,-1.3757,.0822;-1.6749,-2.4759,-.1467;-1.8441,-.0305,.0383;-4.6063,-1.4082,-1.2784;-1.163,-2.9991,1.194;-1.9561,2.2612,.2044;.0994,1.1345,.0769;-.5642,2.3508,.1783;-2.8066,3.4925,.3093;2.1952,-1.0363,2.1326;4.4269,1.746,-.4732;-4.1078,-2.3035,.6259;-4.3028,-.5594,.6876;-2.3287,-3.2144,-.6147;-.8424,-2.3063,-.829;-5.6833,-1.5487,-1.1473;-4.4446,-.473,-1.8204;-4.2275,-2.2316,-1.8905;-.4889,-2.2777,1.6604;-1.9934,-3.1947,1.8784;-.615,-3.9342,1.0455;-.0338,3.2897,.2356;-2.199,4.3963,.3666;-3.4684,3.5655,-.5586;-3.4407,3.4353,1.1987;2.0274,-2.0174,2.5697;1.3651,-.3702,2.3685;3.1384,-.6181,2.484;5.3828,1.9028,.0209;3.771,2.602,-.3095;4.5789,1.5759,-1.5403; Optimization Pirimiphos-methyl CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 18 19 9 10 11 11 14 11 15 12 20 21 13 22 23 24 25 26 27 28 29 16 17 16 30 31 32 33 34 35 36 37 38 39 1.9396 1.6481 1.5925 1.603 1.3813 1.4614 1.4555 1.4671 1.4699 1.3543 1.3511 1.3415 1.3586 1.3105 1.5274 1.0929 1.0885 1.5275 1.0917 1.0896 1.094 1.0929 1.0936 1.0919 1.0937 1.094 1.3951 1.5002 1.3893 1.0799 1.0905 1.0939 1.0938 1.0871 1.0901 1.09 1.0875 1.0907 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 2 9 9 10 11 11 6 6 6 12 12 20 6 6 6 13 13 22 6 6 7 9 9 9 24 24 25 10 10 10 27 27 28 7 7 16 3 3 8 14 14 15 14 14 14 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 10 11 11 14 15 12 20 21 20 21 21 13 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 8 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.1084 113.8609 117.3525 107.7192 97.893 101.881 125.4507 122.4786 121.987 117.0166 121.997 120.9526 117.3791 116.2066 112.9435 106.9909 108.9062 110.1363 110.4233 107.2252 113.0762 106.7576 109.1702 110.1955 110.2941 107.1193 119.129 116.57 124.3003 110.046 110.8769 110.9425 108.3579 108.1391 108.3898 110.8212 110.8573 109.97 108.6377 108.2689 108.2034 122.2434 116.8122 120.9442 117.8619 117.1823 124.9304 114.9383 123.021 122.0404 111.595 110.0128 110.0355 108.8675 108.8891 107.3324 105.3644 109.9236 109.8388 110.3017 110.4968 110.7807 105.6239 109.8634 110.1129 110.3152 110.1446 110.6649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 17 17 7 7 7 16 16 16 3 3 8 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 15 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 15 15 15 18 18 18 19 19 19 8 16 34 35 36 37 38 39 12 20 21 12 20 21 13 22 23 13 22 23 7 8 7 8 6 8 16 17 6 7 3 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 14 30 14 30 63.1787 -65.8347 -171.0529 -174.8871 -44.6096 57.7789 58.4207 -66.4636 -176.5329 16.5766 -165.1655 178.901 60.0634 -62.0746 -176.4638 64.5669 -57.5667 -87.9219 33.4261 149.0178 94.1727 -144.4792 -28.8876 -94.2281 27.1161 142.593 83.7005 -154.9553 -39.4784 -3.1059 176.599 179.0701 -1.225 179.3614 -0.3191 0.1122 179.9422 -179.1964 0.4916 177.6318 -0.4779 177.9584 -62.1748 58.3224 58.4075 178.2743 -61.2284 -59.8278 60.0389 -179.4638 -61.9471 58.7689 178.3816 178.6699 -60.6141 58.9986 60.6078 -178.6763 -59.0635 -0.0947 -179.8908 -179.9177 0.2862 179.6779 -59.3706 58.6836 -0.4898 120.4617 -121.4841 -177.8274 1.9709 0.294 -179.9077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00055 0.00159 0.00210 0.00240 0.00268 0.00309 0.00385 0.00491 0.00603 0.01087 0.01263 0.01510 0.01591 0.02131 0.02336 0.02688 0.03065 0.04190 0.04296 0.04357 0.04393 0.04419 0.04428 0.04769 0.04879 0.05028 0.05399 0.05621 0.05733 0.08195 0.08215 0.08279 0.08298 0.08321 0.08415 0.10016 0.10247 0.10490 0.11895 0.11960 0.12043 0.12116 0.12208 0.12248 0.12368 0.13115 0.13201 0.13581 0.14091 0.14140 0.14804 0.15067 0.15835 0.15976 0.16061 0.17330 0.18402 0.18605 0.18699 0.18853 0.19099 0.20557 0.20924 0.21317 0.21680 0.21761 0.22398 0.23416 0.25278 0.26158 0.27424 0.27603 0.28664 0.28738 0.30501 0.30932 0.31542 0.32315 0.32888 0.33141 0.33212 0.33246 0.33254 0.33330 0.33551 0.33716 0.33790 0.33887 0.34114 0.34126 0.34254 0.34402 0.34424 0.34505 0.34530 0.35465 0.35507 0.35665 0.35770 0.36559 0.37072 0.37788 0.39323 0.41502 0.42324 0.46831 0.48676 0.50013 0.57808 0.61354 Angle between quadratic step and forces= 79.48 degrees. 1 2 0.00069498 0.00000040 0.00000032 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.66523 3.11438 3.00946 3.02918 2.61030 2.76165 2.75050 2.77238 2.77780 2.55919 2.55324 2.53498 2.56742 2.47651 2.88638 2.06521 2.05687 2.88665 2.06297 2.05904 2.06729 2.06527 2.06668 2.06347 2.06687 2.06733 2.63628 2.83498 2.62535 2.04071 2.06083 2.06710 2.06700 2.05425 2.06003 2.05977 2.05506 2.06117 2.06203 2.02647 1.98725 2.04819 1.88005 1.70856 1.77816 2.18953 2.13765 2.12908 2.04233 2.12925 2.11102 2.04865 2.02819 1.97124 1.86734 1.90077 1.92224 1.92725 1.87143 1.97355 1.86327 1.90538 1.92327 1.92500 1.86958 2.07919 2.03453 2.16945 1.92066 1.93517 1.93631 1.89120 1.88738 1.89176 1.93420 1.93483 1.91934 1.89609 1.88965 1.88851 2.13355 2.03876 2.11087 2.05708 2.04522 2.18045 2.00605 2.14712 2.13001 1.94770 1.92009 1.92048 1.90010 1.90047 1.87330 1.83896 1.91853 1.91705 1.92513 1.92853 1.93349 1.84348 1.91748 1.92183 1.92536 1.92239 1.93147 1.10268 -1.14903 -2.98544 -3.05235 -0.77858 1.00843 1.01963 -1.16001 -3.08108 0.28932 -2.88268 3.12241 1.04830 -1.08341 -3.07987 1.12690 -1.00473 -1.53453 0.58340 2.60085 1.64362 -2.52164 -0.50418 -1.64459 0.47327 2.48872 1.46085 -2.70448 -0.68903 -0.05421 3.08223 3.12536 -0.02138 3.13045 -0.00557 0.00196 3.14058 -3.12757 0.00858 3.10026 -0.00834 3.10596 -1.08516 1.01792 1.01940 3.11147 -1.06864 -1.04419 1.04788 -3.13223 -1.08118 1.02571 3.11335 3.11838 -1.05792 1.02972 1.05781 -3.11849 -1.03085 -0.00165 -3.13969 -3.14016 0.00500 3.13597 -1.03621 1.02422 -0.00855 2.10245 -2.12030 -3.10367 0.03440 0.00513 -3.13998 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -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 0.00002 0.00000 0.00000 0.00000 0.00000 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-1.06868 -1.04422 1.04784 -3.13225 -1.08125 1.02565 3.11327 3.11830 -1.05798 1.02963 1.05771 -3.11857 -1.03096 -0.00156 -3.13966 -3.14004 0.00505 3.13611 -1.03616 1.02438 -0.00843 2.10249 -2.12016 -3.10383 0.03430 0.00504 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003391 0.000695 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.086032e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 573 A 554 A 554 872 573 81 81 1887.9927390388 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406941603 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.939556 0.000000 3.048170 1.648057 0.000000 2.965978 1.592540 2.617227 0.000000 3.031237 1.602973 2.451770 2.481298 0.000000 5.323213 5.072092 4.613240 4.768715 6.564355 0.000000 5.745940 5.222668 4.080217 5.423732 6.475746 2.332581 0.000000 3.651192 2.977167 2.305959 3.083709 4.384228 2.307781 2.395884 0.000000 6.718776 6.528547 5.962041 6.203059 8.005998 1.467079 2.790834 3.680613 0.000000 4.891454 4.794391 4.824223 4.201487 6.315199 1.469948 3.690416 2.718510 2.504450 0.000000 4.803345 4.331745 3.533426 4.332950 5.730868 1.354266 1.351117 1.358620 2.468174 2.458156 0.000000 7.070523 7.260082 6.749321 7.143517 8.803402 2.496466 3.499400 4.527828 1.527408 3.318713 3.355821 0.000000 5.439042 4.913067 5.053931 3.871186 6.240502 2.500871 4.457841 3.265042 3.381527 1.527549 3.257612 4.527750 0.000000 5.727285 5.035307 3.608436 5.514355 6.055710 3.541040 1.341456 2.734519 4.131733 4.758351 2.300443 4.763050 5.411011 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5.512695 7.623432 8.391081 7.833754 1.788727 1.794316 0.000000 4.529741 3.540465 3.972276 4.495994 2.038068 8.444605 8.024329 6.180681 9.857262 8.307355 7.481085 10.603478 8.261491 7.349963 5.339319 5.965926 8.347282 4.822699 1.087493 10.398551 10.015920 9.276641 7.562601 11.650569 10.276870 10.635124 7.391992 9.156615 8.431712 5.595463 7.988813 9.024631 9.032770 5.755207 5.178773 4.178418 0.000000 4.005047 2.976546 2.733785 4.266914 2.094516 7.321239 6.563010 5.017644 8.661454 7.447788 6.211373 9.338125 7.614300 5.760239 3.972923 4.369792 6.666426 4.656648 1.090723 9.328140 8.727887 8.433831 6.756175 10.359252 8.901463 9.478429 6.770456 8.462732 7.987192 3.904694 6.270392 7.307479 7.414761 5.715631 4.668419 4.309664 1.787720 0.000000 3.199553 2.930150 3.527045 4.289864 2.097962 7.727413 7.386925 5.534403 9.135508 7.580820 6.806432 9.661321 7.834310 6.798482 4.782916 5.477691 7.851097 5.098633 1.091179 9.757048 9.402547 8.456806 6.705862 10.734480 9.257459 9.600665 7.125830 8.811452 8.001508 5.231393 7.584862 8.347467 8.676036 6.026082 5.421673 4.804591 1.786240 1.794541 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,-.8316,-2.0842;2.4054,-.3245,-.216;1.55,1.012,.2291;2.0331,-1.4972,.7951;3.8391,.1396,.3305;-2.6276,-.9266,-.0373;-2.5117,1.3945,.1627;-.5358,.0431,.0621;-4.0931,-.9009,.0257;-1.9879,-2.2436,-.1679;-1.8852,.2016,.0631;-4.7472,-.8307,-1.3527;-1.576,-2.845,1.1745;-1.7425,2.4879,.2735;.1755,1.1379,.176;-.3491,2.4196,.2853;-2.4512,3.8057,.3819;1.9546,-1.2923,2.2399;4.5581,1.2645,-.2494;-4.4064,-1.8101,.545;-4.4051,-.0565,.6376;-2.7074,-2.8948,-.6678;-1.1228,-2.1575,-.8248;-5.8364,-.8505,-1.2524;-4.4659,.0895,-1.8709;-4.4468,-1.6808,-1.9717;-.8382,-2.2129,1.6729;-2.4421,-2.9572,1.833;-1.1331,-3.8334,1.0209;.282,3.2912,.3757;-1.7473,4.6336,.4734;-3.0759,3.9685,-.5011;-3.1124,3.8051,1.2532;1.665,-2.2556,2.6521;1.1987,-.5407,2.4679;2.9288,-.99,2.6241;5.5114,1.3032,.2724;3.9987,2.1863,-.085;4.7197,1.0971,-1.3155; 0.4633363 0.2101047 0.1743802 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= 554 RedAO= T EigKep= 1.31D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 569 569 569 569 569 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.10562853618 -1561.10562853625 -0.000000000070 -1561.10562854 2 1.556548218326e+03 -7.452709633888e+03 2.447091142138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.83D-14 1.00D-09 XBig12= 2.08D+02 7.03D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.83D-14 1.00D-09 XBig12= 3.11D+01 1.10D+00. 117 vectors produced by pass 2 Test12= 3.83D-14 1.00D-09 XBig12= 2.57D-01 5.66D-02. 117 vectors produced by pass 3 Test12= 3.83D-14 1.00D-09 XBig12= 1.27D-03 3.63D-03. 117 vectors produced by pass 4 Test12= 3.83D-14 1.00D-09 XBig12= 1.27D-05 3.64D-04. 94 vectors produced by pass 5 Test12= 3.83D-14 1.00D-09 XBig12= 2.78D-08 1.43D-05. 30 vectors produced by pass 6 Test12= 3.83D-14 1.00D-09 XBig12= 4.19D-11 9.08D-07. 4 vectors produced by pass 7 Test12= 3.83D-14 1.00D-09 XBig12= 6.12D-14 4.21D-08. 1 vectors produced by pass 8 Test12= 3.83D-14 1.00D-09 XBig12= 9.39D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 714 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.047 12.140 323.200 0.592 12.392 253.455 318.585 13.846 324.232 2.829 17.163 267.298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77241S Mon Feb 5 15:27:02 2024 -88.81818 -77.21788 -19.18412 -19.17078 -19.16812 -14.33821 -14.31193 -14.30404 -10.28959 -10.27869 -10.23096 -10.22619 -10.22596 -10.19607 -10.19578 -10.17135 -10.16281 -10.15331 -10.15200 -7.90621 -6.69757 -5.87082 -5.86276 -5.86260 -4.86048 -4.85952 -4.85745 -1.11948 -1.07176 -1.04984 -1.00729 -0.93253 -0.89531 -0.80215 -0.77306 -0.76473 -0.73442 -0.72694 -0.71166 -0.70233 -0.66742 -0.65429 -0.63546 -0.58461 -0.58171 -0.55447 -0.53672 -0.51992 -0.50460 -0.49133 -0.48174 -0.47410 -0.46938 -0.46463 -0.45761 -0.45080 -0.44113 -0.43321 -0.43024 -0.41609 -0.41508 -0.40174 -0.39550 -0.38675 -0.38499 -0.37852 -0.37103 -0.36368 -0.36081 -0.35462 -0.34603 -0.34416 -0.34040 -0.32692 -0.32013 -0.30148 -0.29703 -0.26612 -0.25992 -0.25459 -0.21761 -0.03553 -0.00916 -0.00277 0.00722 0.01419 0.01552 0.02292 0.02445 0.03226 0.03490 0.03783 0.03837 0.04050 0.04688 0.05093 0.05348 0.05673 0.06114 0.06544 0.06708 0.07224 0.07678 0.07794 0.08118 0.08560 0.08838 0.09331 0.09549 0.10014 0.10334 0.10524 0.10880 0.11059 0.11396 0.11490 0.11938 0.12145 0.12282 0.12647 0.13502 0.14099 0.14201 0.14349 0.14780 0.14974 0.15785 0.16028 0.16761 0.17046 0.17153 0.17416 0.17647 0.18031 0.18463 0.18782 0.19241 0.19382 0.19419 0.19934 0.20239 0.20374 0.20598 0.21039 0.21588 0.21909 0.22269 0.22523 0.22894 0.23003 0.23192 0.23467 0.23877 0.24170 0.24676 0.24988 0.25063 0.25934 0.26213 0.26613 0.26870 0.27165 0.27581 0.27954 0.28416 0.28542 0.29006 0.29146 0.29962 0.30135 0.30748 0.31018 0.31422 0.31822 0.32048 0.32624 0.32750 0.32888 0.33667 0.33913 0.34445 0.34678 0.35157 0.35410 0.36191 0.36408 0.36849 0.37214 0.37385 0.38110 0.38522 0.38623 0.39398 0.40064 0.40610 0.41408 0.42385 0.43118 0.43803 0.44182 0.44899 0.45198 0.46013 0.46850 0.47719 0.48123 0.49265 0.49618 0.50260 0.50848 0.51366 0.53383 0.53582 0.54364 0.55885 0.56223 0.56720 0.57176 0.57472 0.58948 0.60283 0.60397 0.61356 0.61725 0.62273 0.62497 0.63191 0.63629 0.64122 0.64758 0.65432 0.66377 0.66676 0.67072 0.68034 0.68463 0.68790 0.69060 0.69653 0.70033 0.70773 0.71441 0.71795 0.72298 0.73242 0.73939 0.74317 0.75491 0.75662 0.76113 0.76366 0.77671 0.78565 0.79129 0.79623 0.80819 0.81442 0.83452 0.83966 0.84802 0.85616 0.86185 0.87219 0.87544 0.89519 0.90802 0.91622 0.92981 0.93316 0.93926 0.94313 0.94735 0.95847 0.96550 0.97517 0.98607 0.99010 1.00201 1.00487 1.01314 1.02086 1.02850 1.03553 1.03991 1.04794 1.06736 1.09258 1.09565 1.10531 1.11327 1.12509 1.13173 1.14509 1.15984 1.17008 1.19469 1.20214 1.22063 1.22870 1.23802 1.25060 1.26548 1.27565 1.29450 1.30734 1.32029 1.34222 1.34395 1.35446 1.36388 1.37339 1.38236 1.38715 1.40545 1.41192 1.42913 1.44624 1.45200 1.45870 1.46477 1.47579 1.48560 1.49162 1.51182 1.51814 1.52321 1.53719 1.54847 1.55475 1.55863 1.56845 1.56923 1.57399 1.57948 1.59088 1.59461 1.60363 1.60458 1.61162 1.61295 1.62366 1.63636 1.63988 1.65396 1.65886 1.67251 1.67352 1.68058 1.69682 1.69860 1.71030 1.71633 1.71875 1.73038 1.73334 1.74090 1.74885 1.75508 1.75993 1.77439 1.77563 1.78765 1.79759 1.80726 1.80985 1.82304 1.82913 1.84300 1.84724 1.85787 1.87354 1.88215 1.88396 1.89272 1.92737 1.94816 1.95545 1.96597 1.97049 1.97772 2.00631 2.02135 2.03416 2.04378 2.06181 2.08175 2.08764 2.11162 2.11867 2.13036 2.14422 2.15459 2.17264 2.17763 2.18062 2.20088 2.21720 2.23944 2.24152 2.26601 2.27878 2.29821 2.30725 2.33038 2.35897 2.37295 2.38474 2.39619 2.42268 2.44091 2.45159 2.45291 2.47129 2.47291 2.49301 2.49384 2.49859 2.50819 2.52088 2.52249 2.52895 2.53034 2.54358 2.55476 2.55762 2.57290 2.58021 2.58672 2.60239 2.61594 2.62399 2.63226 2.63578 2.64012 2.65116 2.66108 2.67169 2.67617 2.68174 2.68717 2.71259 2.72230 2.72958 2.74745 2.76157 2.77107 2.77527 2.77921 2.78390 2.79858 2.80964 2.82491 2.85840 2.86110 2.86973 2.87897 2.89967 2.91224 2.92650 2.93545 2.96033 2.96490 2.98013 2.98975 2.99325 3.01183 3.02349 3.03808 3.03939 3.04583 3.07799 3.10187 3.10768 3.13677 3.14522 3.15772 3.26927 3.28612 3.28731 3.34324 3.39696 3.41625 3.45023 3.49171 3.52573 3.63077 3.66659 3.72949 3.78485 3.78766 3.79794 3.79906 3.80496 3.81122 3.81807 3.82093 3.82938 3.83725 3.83755 3.86006 3.89660 3.92086 3.97076 3.97487 3.98860 4.00740 4.01006 4.01574 4.18775 4.25123 4.25689 4.33127 4.45334 4.57658 4.80955 4.89876 5.01806 5.03216 5.06181 5.07951 5.10728 5.20936 5.24797 5.32329 5.44782 5.46757 5.71217 7.23238 7.99722 13.95662 13.98271 14.02032 17.36372 17.39008 17.49612 23.75174 23.86915 23.90238 23.90779 23.92572 23.92979 23.93965 23.98989 24.00592 24.01884 24.11729 35.57242 35.69971 35.73456 49.88611 49.89475 49.94879 163.35030 189.20011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266731 0.224996 -0.097778 -0.099762 -0.168331 0.116214 -0.227895 -0.086534 -0.173916 -0.165880 -0.386317 -0.408333 -0.489895 0.251998 0.116010 -0.561431 -0.431526 -0.341397 -0.321368 0.175022 0.176669 0.178131 0.176987 0.155544 0.149164 0.151037 0.161994 0.150814 0.160885 0.169055 0.169985 0.177311 0.176914 0.197643 0.195011 0.198863 0.194270 0.201130 0.201447 -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 P O O O N N N C C C C C C C C C C C -0.266731 0.224996 -0.097778 -0.099762 -0.168331 0.116214 -0.227895 -0.086534 0.177775 0.189238 -0.386317 0.047412 -0.016203 0.251998 0.116010 -0.392375 0.092684 0.250120 0.275479 0.00000 -5.26788371e-01 1.00693848e+00 1.99569456e+00 3.23047077e+02 1.21401508e+01 3.23199936e+02 5.91689980e-01 1.23923631e+01 2.53455464e+02 -7.4350 -3.7194 -0.0018 -0.0015 -0.0013 12.7591 23.1491 34.2897 47.4090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9354 34.2825 47.3182 51.4450 57.0859 60.2071 68.8289 73.9879 85.1363 93.2955 123.0646 129.2716 156.3313 156.8715 175.0255 187.1982 205.0222 224.7376 227.1313 249.1827 259.1740 292.9349 302.5736 320.5168 346.4640 374.1264 399.0423 415.5665 447.7411 477.4021 534.2946 562.2585 581.8307 606.3816 627.2594 666.6778 701.9277 772.2548 783.4982 788.7466 790.0658 793.5492 797.2851 807.6635 855.1824 942.3117 973.7181 999.1396 1001.7740 1008.7150 1027.9061 1033.1135 1053.3946 1088.2213 1090.9692 1100.9877 1109.7381 1157.3303 1166.8283 1168.5660 1191.2757 1191.8454 1222.3299 1227.4290 1280.7295 1329.1685 1341.4034 1348.8178 1380.4229 1392.0091 1398.2603 1400.9345 1403.0696 1445.4020 1460.0923 1466.1955 1467.0501 1468.1493 1470.5261 1471.7635 1473.3640 1474.4089 1475.7553 1476.1210 1478.6115 1485.4907 1486.2585 1490.7589 1558.6064 1569.3065 1616.2054 3025.1273 3027.2658 3034.5058 3050.1934 3054.8191 3058.2698 3068.1817 3087.4356 3087.8435 3091.1964 3096.8906 3104.5926 3120.4055 3123.8249 3125.8621 3133.9352 3144.5251 3163.0861 3170.0192 3228.6384 4.8587 4.0744 1.7244 1.9997 3.6548 3.5082 2.8366 1.1472 2.7295 2.7374 1.4937 1.7496 2.8583 4.2450 3.7681 4.8484 1.8679 1.8158 1.7753 3.5787 1.7117 4.8641 10.4476 3.1691 5.1335 3.6765 3.0117 4.6071 8.3780 4.6055 3.9365 4.1505 3.7186 3.8380 8.6433 6.3749 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3598,-.6306,-2.2065;2.4698,-.0747,-.3516;1.4802,1.1656,.0937;2.2591,-1.2608,.69;3.8553,.5594,.1463;-2.4562,-1.2371,-.0214;-2.599,1.0859,.1344;-.486,-.0357,.0023;-3.9131,-1.3757,.0822;-1.6749,-2.4759,-.1467;-1.8441,-.0305,.0383;-4.6063,-1.4082,-1.2784;-1.163,-2.9991,1.194;-1.9561,2.2612,.2044;.0994,1.1345,.0769;-.5642,2.3508,.1783;-2.8066,3.4925,.3093;2.1952,-1.0363,2.1326;4.4269,1.746,-.4732;-4.1078,-2.3035,.6259;-4.3028,-.5594,.6876;-2.3287,-3.2144,-.6147;-.8424,-2.3063,-.829;-5.6833,-1.5487,-1.1473;-4.4446,-.473,-1.8204;-4.2275,-2.2316,-1.8905;-.4889,-2.2777,1.6604;-1.9934,-3.1947,1.8784;-.615,-3.9342,1.0455;-.0338,3.2897,.2356;-2.199,4.3963,.3666;-3.4684,3.5655,-.5586;-3.4407,3.4353,1.1987;2.0274,-2.0174,2.5697;1.3651,-.3702,2.3685;3.1384,-.6181,2.484;5.3828,1.9028,.0209;3.771,2.602,-.3095;4.5789,1.5759,-1.5403; Gaussian 16 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3598,-.6306,-2.2065;2.4698,-.0747,-.3516;1.4802,1.1656,.0937;2.2591,-1.2608,.69;3.8553,.5594,.1463;-2.4562,-1.2371,-.0214;-2.599,1.0859,.1344;-.486,-.0357,.0023;-3.9131,-1.3757,.0822;-1.6749,-2.4759,-.1467;-1.8441,-.0305,.0383;-4.6063,-1.4082,-1.2784;-1.163,-2.9991,1.194;-1.9561,2.2612,.2044;.0994,1.1345,.0769;-.5642,2.3508,.1783;-2.8066,3.4925,.3093;2.1952,-1.0363,2.1326;4.4269,1.746,-.4732;-4.1078,-2.3035,.6259;-4.3028,-.5594,.6876;-2.3287,-3.2144,-.6147;-.8424,-2.3063,-.829;-5.6833,-1.5487,-1.1473;-4.4446,-.473,-1.8204;-4.2275,-2.2316,-1.8905;-.4889,-2.2777,1.6604;-1.9934,-3.1947,1.8784;-.615,-3.9342,1.0455;-.0338,3.2897,.2356;-2.199,4.3963,.3666;-3.4684,3.5655,-.5586;-3.4407,3.4353,1.1987;2.0274,-2.0174,2.5697;1.3651,-.3702,2.3685;3.1384,-.6181,2.484;5.3828,1.9028,.0209;3.771,2.602,-.3095;4.5789,1.5759,-1.5403; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water #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 Pirimiphos-methyl CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 573 A 554 A 554 872 573 81 81 1887.9927390387 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406941603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.939556 0.000000 3.048170 1.648057 0.000000 2.965978 1.592540 2.617227 0.000000 3.031237 1.602973 2.451770 2.481298 0.000000 5.323213 5.072092 4.613240 4.768715 6.564355 0.000000 5.745940 5.222668 4.080217 5.423732 6.475746 2.332581 0.000000 3.651192 2.977167 2.305959 3.083709 4.384228 2.307781 2.395884 0.000000 6.718776 6.528547 5.962041 6.203059 8.005998 1.467079 2.790834 3.680613 0.000000 4.891454 4.794391 4.824223 4.201487 6.315199 1.469948 3.690416 2.718510 2.504450 0.000000 4.803345 4.331745 3.533426 4.332950 5.730868 1.354266 1.351117 1.358620 2.468174 2.458156 0.000000 7.070523 7.260082 6.749321 7.143517 8.803402 2.496466 3.499400 4.527828 1.527408 3.318713 3.355821 0.000000 5.439042 4.913067 5.053931 3.871186 6.240502 2.500871 4.457841 3.265042 3.381527 1.527549 3.257612 4.527750 0.000000 5.727285 5.035307 3.608436 5.514355 6.055710 3.541040 1.341456 2.734519 4.131733 4.758351 2.300443 4.763050 5.411011 0.000000 3.665952 2.695335 1.381309 3.282938 3.800318 3.487846 2.699428 1.310513 4.732915 4.028972 2.266243 5.517755 4.464071 2.347480 0.000000 4.808966 3.920361 2.364615 4.612659 4.768836 4.061150 2.396362 2.394260 5.011097 4.963503 2.707164 5.708887 5.478322 1.395060 1.389275 0.000000 7.072592 6.403342 4.882401 6.957049 7.280832 4.754112 2.421908 4.234126 4.997528 6.091850 3.662224 5.456859 6.754678 1.500207 3.749551 2.519751 0.000000 4.361164 2.677942 3.084911 1.461402 3.041016 5.129872 5.610793 3.567651 6.452142 4.716488 4.659781 7.617997 4.001359 5.641329 3.651098 4.786002 6.989455 0.000000 3.595208 2.675791 3.056302 3.885037 1.455503 7.515320 7.082928 5.247528 8.922323 7.427136 6.537809 9.601853 7.519456 6.439477 4.404984 5.069598 7.482366 4.417245 0.000000 7.256051 7.013382 6.598750 6.451965 8.475635 2.069714 3.742424 4.318465 1.092865 2.558428 3.261230 2.162550 3.078709 5.063917 5.460843 5.866840 5.948690 6.603260 9.510327 0.000000 7.264397 6.869036 6.064002 6.599283 8.252249 2.090900 2.432304 3.913091 1.088451 3.357820 2.597417 2.162862 4.008395 3.700852 4.756206 4.765119 4.335905 6.673795 9.103298 1.756014 0.000000 5.584888 5.740375 5.847538 5.154188 7.284337 2.068298 4.373367 3.725608 2.525233 1.091678 3.286017 2.981681 2.162534 5.548969 5.028514 5.891820 6.787098 5.723353 8.382258 2.352464 3.555575 0.000000 3.867788 4.022319 4.277935 3.608277 5.588583 2.097583 3.939656 2.444182 3.335449 1.089598 2.633414 3.895561 2.162221 4.813551 3.680609 4.772981 6.227419 4.428452 6.656844 3.574797 4.162474 1.754784 0.000000 8.164261 8.323369 7.760368 8.157152 9.854003 3.431994 4.253993 5.533768 2.162227 4.234118 4.295302 1.093961 5.293243 5.498542 6.491304 6.570298 5.984252 8.549290 10.654768 2.489217 2.500270 3.783039 4.910080 0.000000 6.817202 7.079961 6.438406 7.201560 8.592005 2.788201 3.107660 4.380007 2.171897 3.805800 3.226963 1.092895 5.122217 4.215231 5.179947 5.198749 4.790035 7.747954 9.243516 3.073826 2.513486 3.666891 4.161725 1.773210 0.000000 6.786437 7.202435 6.932313 7.048236 8.790359 2.760497 4.214019 4.733300 2.173283 3.101065 3.774361 1.093642 4.415332 5.452784 5.824379 6.220849 6.294762 7.672412 9.629575 2.520333 3.073876 2.489864 3.548448 1.771367 1.773307 0.000000 5.077501 4.201829 4.264789 3.086610 5.404984 2.789539 4.253823 2.788544 3.876755 2.170608 3.085035 5.132810 1.091943 4.987377 3.807404 4.860589 6.363376 2.994732 6.701302 3.763898 4.294730 3.072146 2.514532 5.949447 5.569609 5.156424 0.000000 6.497039 5.884539 5.853541 4.820357 7.162477 2.766907 4.661794 3.971376 3.196965 2.172415 3.663392 4.470432 1.093742 5.707081 5.134890 5.973794 6.916862 4.718865 8.435696 2.614134 3.700868 2.515629 3.073107 5.047730 5.205528 4.485994 1.775379 0.000000 5.508040 5.134542 5.595010 3.941246 6.401912 3.435547 5.474323 4.037772 4.283890 2.161404 4.214738 5.264252 1.093983 6.394455 5.209612 6.344789 7.778301 4.180508 7.745420 3.877517 5.011765 2.492238 2.493084 6.015546 5.904222 4.956833 1.771462 1.772187 0.000000 5.202157 4.234668 2.612311 5.115800 4.752624 5.140685 3.383441 3.364125 6.069479 6.006813 3.786890 6.728388 6.460913 2.180439 2.165203 1.079897 2.781213 5.223168 4.773139 6.930643 5.765861 6.949306 5.753564 7.565705 6.151524 7.252120 5.764852 6.970473 7.292420 0.000000 7.257643 6.504139 4.903924 7.209890 7.171103 5.652620 3.342586 4.765471 6.027836 6.911238 4.453177 6.495672 7.513360 2.155037 4.000754 2.625288 1.090546 7.207023 7.185502 6.971220 5.393377 7.674772 6.942285 7.055169 5.791026 7.289617 7.010059 7.742888 8.506948 2.435131 0.000000 7.368225 6.968234 5.538368 7.593173 7.947914 4.937436 2.717452 4.709338 5.002382 6.315435 3.990762 5.152791 7.175024 2.137841 4.363783 3.233089 1.093861 7.777856 8.102625 6.021382 4.389136 6.875245 6.437978 5.604281 4.342246 5.996414 6.924177 7.335922 8.182989 3.535985 1.776892 0.000000 7.859607 7.046869 5.530661 7.402721 7.912663 4.928396 2.713120 4.712707 4.961353 6.314286 3.988446 5.563667 6.825666 2.138090 4.368584 3.239115 1.093811 7.254707 8.218777 5.805715 4.118499 6.981618 6.620357 5.947535 5.039602 6.501999 6.447052 6.820119 7.894183 3.543474 1.777092 1.762343 0.000000 4.984526 3.536022 4.069558 2.039421 3.981681 5.236943 6.079893 4.103151 6.472166 4.614783 5.034305 7.693216 3.610394 6.306291 4.457064 5.613927 7.670481 1.087060 5.401818 6.442106 6.763137 5.527061 4.457629 8.572656 7.971541 7.685317 2.688221 4.246300 3.602710 6.153217 7.990759 8.435562 7.842963 0.000000 4.689129 2.950698 2.747099 2.099958 3.464609 4.589701 4.777616 3.022783 5.839264 4.472312 3.980457 7.073547 3.831664 4.757926 3.019493 3.990337 6.046804 1.090123 4.682758 6.060212 5.914925 5.534644 4.341149 7.964228 7.163111 7.271969 2.752669 4.415603 4.286376 4.461077 6.279354 6.886214 6.240677 1.786727 0.000000 4.754755 2.963634 3.412476 2.098795 2.713965 6.161196 6.429845 4.431096 7.487744 5.791383 5.581446 8.646464 5.082843 6.280252 4.254606 5.276383 7.547868 1.089983 3.999330 7.668135 7.655248 6.799371 5.447325 9.585136 8.720783 8.717661 4.073094 5.774190 5.210916 5.512695 7.623432 8.391081 7.833754 1.788727 1.794316 0.000000 4.529741 3.540465 3.972276 4.495994 2.038068 8.444605 8.024329 6.180681 9.857262 8.307355 7.481085 10.603478 8.261491 7.349963 5.339319 5.965926 8.347282 4.822699 1.087493 10.398551 10.015920 9.276641 7.562601 11.650569 10.276870 10.635124 7.391992 9.156615 8.431712 5.595463 7.988813 9.024631 9.032770 5.755207 5.178773 4.178418 0.000000 4.005047 2.976546 2.733785 4.266914 2.094516 7.321239 6.563010 5.017644 8.661454 7.447788 6.211373 9.338125 7.614300 5.760239 3.972923 4.369792 6.666426 4.656648 1.090723 9.328140 8.727887 8.433831 6.756175 10.359252 8.901463 9.478429 6.770456 8.462732 7.987192 3.904694 6.270392 7.307479 7.414761 5.715631 4.668419 4.309664 1.787720 0.000000 3.199553 2.930150 3.527045 4.289864 2.097962 7.727413 7.386925 5.534403 9.135508 7.580820 6.806432 9.661321 7.834310 6.798482 4.782916 5.477691 7.851097 5.098633 1.091179 9.757048 9.402547 8.456806 6.705862 10.734480 9.257459 9.600665 7.125830 8.811452 8.001508 5.231393 7.584862 8.347467 8.676036 6.026082 5.421673 4.804591 1.786240 1.794541 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,-.8316,-2.0842;2.4054,-.3245,-.216;1.55,1.012,.2291;2.0331,-1.4972,.7951;3.8391,.1396,.3305;-2.6276,-.9266,-.0373;-2.5117,1.3945,.1627;-.5358,.0431,.0621;-4.0931,-.9009,.0257;-1.9879,-2.2436,-.1679;-1.8852,.2016,.0631;-4.7472,-.8307,-1.3527;-1.576,-2.845,1.1745;-1.7425,2.4879,.2735;.1755,1.1379,.176;-.3491,2.4196,.2853;-2.4512,3.8057,.3819;1.9546,-1.2923,2.2399;4.5581,1.2645,-.2494;-4.4064,-1.8101,.545;-4.4051,-.0565,.6376;-2.7074,-2.8948,-.6678;-1.1228,-2.1575,-.8248;-5.8364,-.8505,-1.2524;-4.4659,.0895,-1.8709;-4.4468,-1.6808,-1.9717;-.8382,-2.2129,1.6729;-2.4421,-2.9572,1.833;-1.1331,-3.8334,1.0209;.282,3.2912,.3757;-1.7473,4.6336,.4734;-3.0759,3.9685,-.5011;-3.1124,3.8051,1.2532;1.665,-2.2556,2.6521;1.1987,-.5407,2.4679;2.9288,-.99,2.6241;5.5114,1.3032,.2724;3.9987,2.1863,-.085;4.7197,1.0971,-1.3155; 0.4633363 0.2101047 0.1743802 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= 554 RedAO= T EigKep= 1.31D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 569 569 569 569 569 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.10562853622 -1561.10562854 1 1.556548218242e+03 -7.452709633330e+03 2.447091141663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 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. PT838.600S Mon Feb 5 15:27:41 2024 -88.81818 -77.21788 -19.18412 -19.17078 -19.16812 -14.33821 -14.31193 -14.30404 -10.28959 -10.27869 -10.23096 -10.22619 -10.22596 -10.19607 -10.19578 -10.17135 -10.16281 -10.15331 -10.15200 -7.90621 -6.69757 -5.87082 -5.86276 -5.86260 -4.86048 -4.85952 -4.85745 -1.11948 -1.07176 -1.04984 -1.00729 -0.93253 -0.89531 -0.80215 -0.77306 -0.76473 -0.73442 -0.72694 -0.71166 -0.70233 -0.66742 -0.65429 -0.63546 -0.58461 -0.58171 -0.55447 -0.53672 -0.51992 -0.50460 -0.49133 -0.48174 -0.47410 -0.46938 -0.46463 -0.45761 -0.45080 -0.44113 -0.43321 -0.43024 -0.41609 -0.41508 -0.40174 -0.39550 -0.38675 -0.38499 -0.37852 -0.37103 -0.36368 -0.36081 -0.35462 -0.34603 -0.34416 -0.34040 -0.32692 -0.32013 -0.30148 -0.29703 -0.26612 -0.25992 -0.25459 -0.21761 -0.03553 -0.00916 -0.00277 0.00722 0.01419 0.01552 0.02292 0.02445 0.03226 0.03490 0.03783 0.03837 0.04050 0.04688 0.05093 0.05348 0.05673 0.06114 0.06544 0.06708 0.07224 0.07678 0.07794 0.08118 0.08560 0.08838 0.09331 0.09549 0.10014 0.10334 0.10524 0.10880 0.11059 0.11396 0.11490 0.11938 0.12145 0.12282 0.12647 0.13502 0.14099 0.14201 0.14349 0.14780 0.14974 0.15785 0.16028 0.16761 0.17046 0.17153 0.17416 0.17647 0.18031 0.18463 0.18782 0.19241 0.19382 0.19419 0.19934 0.20239 0.20374 0.20598 0.21039 0.21588 0.21909 0.22269 0.22523 0.22894 0.23003 0.23192 0.23467 0.23877 0.24170 0.24676 0.24988 0.25063 0.25934 0.26213 0.26613 0.26870 0.27165 0.27581 0.27954 0.28416 0.28542 0.29006 0.29146 0.29962 0.30135 0.30748 0.31018 0.31422 0.31822 0.32048 0.32624 0.32750 0.32888 0.33667 0.33913 0.34445 0.34678 0.35157 0.35410 0.36191 0.36408 0.36849 0.37214 0.37385 0.38110 0.38522 0.38623 0.39398 0.40064 0.40610 0.41408 0.42385 0.43118 0.43803 0.44182 0.44899 0.45198 0.46013 0.46850 0.47719 0.48123 0.49265 0.49618 0.50260 0.50848 0.51366 0.53383 0.53582 0.54364 0.55885 0.56223 0.56720 0.57176 0.57472 0.58948 0.60283 0.60397 0.61356 0.61725 0.62273 0.62497 0.63191 0.63629 0.64122 0.64758 0.65432 0.66377 0.66676 0.67072 0.68034 0.68463 0.68790 0.69060 0.69653 0.70033 0.70773 0.71441 0.71795 0.72298 0.73242 0.73939 0.74317 0.75491 0.75662 0.76113 0.76366 0.77671 0.78565 0.79129 0.79623 0.80819 0.81442 0.83452 0.83966 0.84802 0.85616 0.86185 0.87219 0.87544 0.89519 0.90802 0.91622 0.92981 0.93316 0.93926 0.94313 0.94735 0.95847 0.96550 0.97517 0.98607 0.99010 1.00201 1.00487 1.01314 1.02086 1.02850 1.03553 1.03991 1.04794 1.06736 1.09258 1.09565 1.10531 1.11327 1.12509 1.13173 1.14509 1.15984 1.17008 1.19469 1.20214 1.22063 1.22870 1.23802 1.25060 1.26548 1.27565 1.29450 1.30734 1.32029 1.34222 1.34395 1.35446 1.36388 1.37339 1.38236 1.38715 1.40545 1.41192 1.42913 1.44624 1.45200 1.45870 1.46477 1.47579 1.48560 1.49162 1.51182 1.51814 1.52321 1.53719 1.54847 1.55475 1.55863 1.56845 1.56923 1.57399 1.57948 1.59088 1.59461 1.60363 1.60458 1.61162 1.61295 1.62366 1.63636 1.63988 1.65396 1.65886 1.67251 1.67352 1.68058 1.69682 1.69860 1.71030 1.71633 1.71875 1.73038 1.73334 1.74090 1.74885 1.75508 1.75993 1.77439 1.77563 1.78765 1.79759 1.80726 1.80985 1.82304 1.82913 1.84300 1.84724 1.85787 1.87354 1.88215 1.88396 1.89272 1.92737 1.94816 1.95545 1.96597 1.97049 1.97772 2.00631 2.02135 2.03416 2.04378 2.06181 2.08175 2.08764 2.11162 2.11867 2.13036 2.14422 2.15459 2.17264 2.17763 2.18062 2.20088 2.21720 2.23944 2.24152 2.26601 2.27878 2.29821 2.30725 2.33038 2.35897 2.37295 2.38474 2.39619 2.42268 2.44091 2.45159 2.45291 2.47129 2.47291 2.49301 2.49384 2.49859 2.50819 2.52088 2.52249 2.52895 2.53034 2.54358 2.55476 2.55762 2.57290 2.58021 2.58672 2.60239 2.61594 2.62399 2.63226 2.63578 2.64012 2.65116 2.66108 2.67169 2.67617 2.68174 2.68717 2.71259 2.72230 2.72958 2.74745 2.76157 2.77107 2.77527 2.77921 2.78390 2.79858 2.80964 2.82491 2.85840 2.86110 2.86973 2.87897 2.89967 2.91224 2.92650 2.93545 2.96033 2.96490 2.98013 2.98975 2.99325 3.01183 3.02349 3.03808 3.03939 3.04583 3.07799 3.10187 3.10768 3.13677 3.14522 3.15772 3.26927 3.28612 3.28731 3.34324 3.39696 3.41625 3.45023 3.49171 3.52573 3.63077 3.66659 3.72949 3.78485 3.78766 3.79794 3.79906 3.80496 3.81122 3.81807 3.82093 3.82938 3.83725 3.83755 3.86006 3.89660 3.92086 3.97076 3.97487 3.98860 4.00740 4.01006 4.01574 4.18775 4.25123 4.25689 4.33127 4.45334 4.57658 4.80955 4.89876 5.01806 5.03216 5.06181 5.07951 5.10728 5.20936 5.24797 5.32329 5.44782 5.46757 5.71217 7.23238 7.99722 13.95662 13.98271 14.02032 17.36372 17.39008 17.49612 23.75174 23.86915 23.90238 23.90779 23.92572 23.92979 23.93965 23.98989 24.00592 24.01884 24.11729 35.57242 35.69971 35.73456 49.88611 49.89475 49.94879 163.35030 189.20011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266731 0.224996 -0.097778 -0.099762 -0.168331 0.116214 -0.227895 -0.086534 -0.173916 -0.165880 -0.386317 -0.408333 -0.489895 0.251998 0.116010 -0.561431 -0.431526 -0.341397 -0.321368 0.175022 0.176669 0.178131 0.176987 0.155544 0.149164 0.151037 0.161994 0.150814 0.160885 0.169055 0.169985 0.177311 0.176914 0.197643 0.195011 0.198863 0.194270 0.201130 0.201447 -0.00000 -1.3390 2.5594 5.0725 5.8373 -114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144 5.8897 4.1914 -10.0812 16.8246 8.5320 -5.0144 52.5746 34.5089 41.5269 -14.3308 22.6184 19.6391 6.5621 -7.7427 15.0759 -16.6823 -5157.4509 -2166.6488 -963.7251 329.1218 36.5283 17.9915 -3.2961 81.9192 -38.6930 -1251.0889 -1128.4571 -553.0787 -37.4975 21.5666 -7.9183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2024-02-05T00:00:00.000 0 Wavefunction Pirimiphos-methyl CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1561.1056285 RMSD=3.181e-09 Dipole=-0.585798,0.9820556,1.9916415 Quadrupole=1.8853502,5.808865,-7.6942152,12.3792813,6.2283572,-3.5842179 PG=C01 [X(C11H20N3O3P1S1)] 0 2.3597830618 -0.6306290583 -2.2065127915 0 2.4698232645 -0.0747182852 -0.3515917578 0 1.4802250381 1.1656316256 0.093740378 0 2.2590769747 -1.2608378701 0.6899882588 0 3.8552880757 0.5594193003 0.1462827458 0 -2.4562234349 -1.237098273 -0.0213633203 0 -2.5990104683 1.0858940268 0.1343716371 0 -0.485977594 -0.0356724652 0.0023048655 0 -3.9130664713 -1.3756681705 0.0822050975 0 -1.674893185 -2.4758711544 -0.1467092491 0 -1.8441107753 -0.0305367513 0.0383231033 0 -4.6063017067 -1.4082112381 -1.2784343715 0 -1.162973702 -2.9991135435 1.1940228234 0 -1.9561047338 2.2611704191 0.2043796534 0 0.0993695551 1.1344737272 0.076937412 0 -0.5641721989 2.3508257385 0.1783490643 0 -2.8065991975 3.4925368684 0.3093475318 0 2.1951862842 -1.0362921015 2.1326226502 0 4.4268661396 1.7460089006 -0.4732278436 0 -4.1077645462 -2.3034670364 0.6259285432 0 -4.3028230624 -0.5594117398 0.68763059 0 -2.3286508491 -3.2143568635 -0.6146844793 0 -0.842428284 -2.3063429219 -0.8289747122 0 -5.6832499974 -1.5487201336 -1.1473187871 0 -4.4446486294 -0.4730101039 -1.8203627623 0 -4.2275420104 -2.2315776293 -1.8905296942 0 -0.4889120677 -2.2776869791 1.6604179788 0 -1.9933908665 -3.1947391276 1.8784269887 0 -0.6149536634 -3.9342185674 1.0455238594 0 -0.0337695151 3.289746068 0.2356171273 0 -2.1989949015 4.3963257621 0.3665506805 0 -3.4683588968 3.5655334226 -0.5585675882 0 -3.4407360728 3.4352861187 1.1987382785 0 2.0274409758 -2.0173875905 2.5696731728 0 1.365089602 -0.370204325 2.3684944887 0 3.1384341152 -0.6181357866 2.4840355073 0 5.3828233631 1.9027910481 0.0209441375 0 3.7710355603 2.6020139102 -0.3094667955 0 4.5788714248 1.5759389899 -1.5402992232 Gaussian 16 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3598,-.6306,-2.2065;2.4698,-.0747,-.3516;1.4802,1.1656,.0937;2.2591,-1.2608,.69;3.8553,.5594,.1463;-2.4562,-1.2371,-.0214;-2.599,1.0859,.1344;-.486,-.0357,.0023;-3.9131,-1.3757,.0822;-1.6749,-2.4759,-.1467;-1.8441,-.0305,.0383;-4.6063,-1.4082,-1.2784;-1.163,-2.9991,1.194;-1.9561,2.2612,.2044;.0994,1.1345,.0769;-.5642,2.3508,.1783;-2.8066,3.4925,.3093;2.1952,-1.0363,2.1326;4.4269,1.746,-.4732;-4.1078,-2.3035,.6259;-4.3028,-.5594,.6876;-2.3287,-3.2144,-.6147;-.8424,-2.3063,-.829;-5.6833,-1.5487,-1.1473;-4.4446,-.473,-1.8204;-4.2275,-2.2316,-1.8905;-.4889,-2.2777,1.6604;-1.9934,-3.1947,1.8784;-.615,-3.9342,1.0455;-.0338,3.2897,.2356;-2.199,4.3963,.3666;-3.4684,3.5655,-.5586;-3.4407,3.4353,1.1987;2.0274,-2.0174,2.5697;1.3651,-.3702,2.3685;3.1384,-.6181,2.484;5.3828,1.9028,.0209;3.771,2.602,-.3095;4.5789,1.5759,-1.5403; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water #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 Pirimiphos-methyl CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 573 A 554 A 554 872 573 81 81 1887.9927390387 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406941603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.939556 0.000000 3.048170 1.648057 0.000000 2.965978 1.592540 2.617227 0.000000 3.031237 1.602973 2.451770 2.481298 0.000000 5.323213 5.072092 4.613240 4.768715 6.564355 0.000000 5.745940 5.222668 4.080217 5.423732 6.475746 2.332581 0.000000 3.651192 2.977167 2.305959 3.083709 4.384228 2.307781 2.395884 0.000000 6.718776 6.528547 5.962041 6.203059 8.005998 1.467079 2.790834 3.680613 0.000000 4.891454 4.794391 4.824223 4.201487 6.315199 1.469948 3.690416 2.718510 2.504450 0.000000 4.803345 4.331745 3.533426 4.332950 5.730868 1.354266 1.351117 1.358620 2.468174 2.458156 0.000000 7.070523 7.260082 6.749321 7.143517 8.803402 2.496466 3.499400 4.527828 1.527408 3.318713 3.355821 0.000000 5.439042 4.913067 5.053931 3.871186 6.240502 2.500871 4.457841 3.265042 3.381527 1.527549 3.257612 4.527750 0.000000 5.727285 5.035307 3.608436 5.514355 6.055710 3.541040 1.341456 2.734519 4.131733 4.758351 2.300443 4.763050 5.411011 0.000000 3.665952 2.695335 1.381309 3.282938 3.800318 3.487846 2.699428 1.310513 4.732915 4.028972 2.266243 5.517755 4.464071 2.347480 0.000000 4.808966 3.920361 2.364615 4.612659 4.768836 4.061150 2.396362 2.394260 5.011097 4.963503 2.707164 5.708887 5.478322 1.395060 1.389275 0.000000 7.072592 6.403342 4.882401 6.957049 7.280832 4.754112 2.421908 4.234126 4.997528 6.091850 3.662224 5.456859 6.754678 1.500207 3.749551 2.519751 0.000000 4.361164 2.677942 3.084911 1.461402 3.041016 5.129872 5.610793 3.567651 6.452142 4.716488 4.659781 7.617997 4.001359 5.641329 3.651098 4.786002 6.989455 0.000000 3.595208 2.675791 3.056302 3.885037 1.455503 7.515320 7.082928 5.247528 8.922323 7.427136 6.537809 9.601853 7.519456 6.439477 4.404984 5.069598 7.482366 4.417245 0.000000 7.256051 7.013382 6.598750 6.451965 8.475635 2.069714 3.742424 4.318465 1.092865 2.558428 3.261230 2.162550 3.078709 5.063917 5.460843 5.866840 5.948690 6.603260 9.510327 0.000000 7.264397 6.869036 6.064002 6.599283 8.252249 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7.202435 6.932313 7.048236 8.790359 2.760497 4.214019 4.733300 2.173283 3.101065 3.774361 1.093642 4.415332 5.452784 5.824379 6.220849 6.294762 7.672412 9.629575 2.520333 3.073876 2.489864 3.548448 1.771367 1.773307 0.000000 5.077501 4.201829 4.264789 3.086610 5.404984 2.789539 4.253823 2.788544 3.876755 2.170608 3.085035 5.132810 1.091943 4.987377 3.807404 4.860589 6.363376 2.994732 6.701302 3.763898 4.294730 3.072146 2.514532 5.949447 5.569609 5.156424 0.000000 6.497039 5.884539 5.853541 4.820357 7.162477 2.766907 4.661794 3.971376 3.196965 2.172415 3.663392 4.470432 1.093742 5.707081 5.134890 5.973794 6.916862 4.718865 8.435696 2.614134 3.700868 2.515629 3.073107 5.047730 5.205528 4.485994 1.775379 0.000000 5.508040 5.134542 5.595010 3.941246 6.401912 3.435547 5.474323 4.037772 4.283890 2.161404 4.214738 5.264252 1.093983 6.394455 5.209612 6.344789 7.778301 4.180508 7.745420 3.877517 5.011765 2.492238 2.493084 6.015546 5.904222 4.956833 1.771462 1.772187 0.000000 5.202157 4.234668 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5.512695 7.623432 8.391081 7.833754 1.788727 1.794316 0.000000 4.529741 3.540465 3.972276 4.495994 2.038068 8.444605 8.024329 6.180681 9.857262 8.307355 7.481085 10.603478 8.261491 7.349963 5.339319 5.965926 8.347282 4.822699 1.087493 10.398551 10.015920 9.276641 7.562601 11.650569 10.276870 10.635124 7.391992 9.156615 8.431712 5.595463 7.988813 9.024631 9.032770 5.755207 5.178773 4.178418 0.000000 4.005047 2.976546 2.733785 4.266914 2.094516 7.321239 6.563010 5.017644 8.661454 7.447788 6.211373 9.338125 7.614300 5.760239 3.972923 4.369792 6.666426 4.656648 1.090723 9.328140 8.727887 8.433831 6.756175 10.359252 8.901463 9.478429 6.770456 8.462732 7.987192 3.904694 6.270392 7.307479 7.414761 5.715631 4.668419 4.309664 1.787720 0.000000 3.199553 2.930150 3.527045 4.289864 2.097962 7.727413 7.386925 5.534403 9.135508 7.580820 6.806432 9.661321 7.834310 6.798482 4.782916 5.477691 7.851097 5.098633 1.091179 9.757048 9.402547 8.456806 6.705862 10.734480 9.257459 9.600665 7.125830 8.811452 8.001508 5.231393 7.584862 8.347467 8.676036 6.026082 5.421673 4.804591 1.786240 1.794541 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,-.8316,-2.0842;2.4054,-.3245,-.216;1.55,1.012,.2291;2.0331,-1.4972,.7951;3.8391,.1396,.3305;-2.6276,-.9266,-.0373;-2.5117,1.3945,.1627;-.5358,.0431,.0621;-4.0931,-.9009,.0257;-1.9879,-2.2436,-.1679;-1.8852,.2016,.0631;-4.7472,-.8307,-1.3527;-1.576,-2.845,1.1745;-1.7425,2.4879,.2735;.1755,1.1379,.176;-.3491,2.4196,.2853;-2.4512,3.8057,.3819;1.9546,-1.2923,2.2399;4.5581,1.2645,-.2494;-4.4064,-1.8101,.545;-4.4051,-.0565,.6376;-2.7074,-2.8948,-.6678;-1.1228,-2.1575,-.8248;-5.8364,-.8505,-1.2524;-4.4659,.0895,-1.8709;-4.4468,-1.6808,-1.9717;-.8382,-2.2129,1.6729;-2.4421,-2.9572,1.833;-1.1331,-3.8334,1.0209;.282,3.2912,.3757;-1.7473,4.6336,.4734;-3.0759,3.9685,-.5011;-3.1124,3.8051,1.2532;1.665,-2.2556,2.6521;1.1987,-.5407,2.4679;2.9288,-.99,2.6241;5.5114,1.3032,.2724;3.9987,2.1863,-.085;4.7197,1.0971,-1.3155; 0.4633363 0.2101047 0.1743802 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= 554 RedAO= T EigKep= 1.31D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 569 569 569 569 569 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.10562853622 -1561.10562854 1 1.556548218242e+03 -7.452709633330e+03 2.447091141663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 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 4.2011 295.12 0.0739 0.000 81 82 0.69914 -1560.95124094 2 Singlet-A 4.8460 255.85 0.0100 0.000 78 82 0.47678 80 82 0.51232 3 Singlet-A 5.1773 239.47 0.1704 0.000 81 83 0.56217 81 84 0.40134 4 Singlet-A 5.2340 236.88 0.2858 0.000 81 83 -0.40312 81 84 0.53438 81 85 -0.13537 5 Singlet-A 5.3767 230.60 0.0264 0.000 78 82 0.48594 79 82 0.12371 80 82 -0.47047 80 83 0.10696 6 Singlet-A 5.4208 228.72 0.0223 0.000 78 82 -0.13205 79 82 0.68281 7 Singlet-A 5.5049 225.22 0.0150 0.000 81 84 0.18151 81 85 0.66575 8 Singlet-A 5.6003 221.39 0.0066 0.000 78 83 0.45709 78 84 -0.13026 80 83 0.47788 80 84 -0.11824 9 Singlet-A 5.7118 217.07 0.0077 0.000 81 86 0.63953 81 87 0.18093 81 88 -0.20076 10 Singlet-A 5.7716 214.82 0.0185 0.000 81 86 -0.17707 81 87 0.64947 81 89 -0.14372 PT27939.500S Mon Feb 5 15:47:18 2024 -88.81818 -77.21788 -19.18412 -19.17078 -19.16812 -14.33821 -14.31193 -14.30404 -10.28959 -10.27869 -10.23096 -10.22619 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1.96597 1.97049 1.97772 2.00631 2.02135 2.03416 2.04378 2.06181 2.08175 2.08764 2.11162 2.11867 2.13036 2.14422 2.15459 2.17264 2.17763 2.18062 2.20088 2.21720 2.23944 2.24152 2.26601 2.27878 2.29821 2.30725 2.33038 2.35897 2.37295 2.38474 2.39619 2.42268 2.44091 2.45159 2.45291 2.47129 2.47291 2.49301 2.49384 2.49859 2.50819 2.52088 2.52249 2.52895 2.53034 2.54358 2.55476 2.55762 2.57290 2.58021 2.58672 2.60239 2.61594 2.62399 2.63226 2.63578 2.64012 2.65116 2.66108 2.67169 2.67617 2.68174 2.68717 2.71259 2.72230 2.72958 2.74745 2.76157 2.77107 2.77527 2.77921 2.78390 2.79858 2.80964 2.82491 2.85840 2.86110 2.86973 2.87897 2.89967 2.91224 2.92650 2.93545 2.96033 2.96490 2.98013 2.98975 2.99325 3.01183 3.02349 3.03808 3.03939 3.04583 3.07799 3.10187 3.10768 3.13677 3.14522 3.15772 3.26927 3.28612 3.28731 3.34324 3.39696 3.41625 3.45023 3.49171 3.52573 3.63077 3.66659 3.72949 3.78485 3.78766 3.79794 3.79906 3.80496 3.81122 3.81807 3.82093 3.82938 3.83725 3.83755 3.86006 3.89660 3.92086 3.97076 3.97487 3.98860 4.00740 4.01006 4.01574 4.18775 4.25123 4.25689 4.33127 4.45334 4.57658 4.80955 4.89876 5.01806 5.03216 5.06181 5.07951 5.10728 5.20936 5.24797 5.32329 5.44782 5.46757 5.71217 7.23238 7.99722 13.95662 13.98271 14.02032 17.36372 17.39008 17.49612 23.75174 23.86915 23.90238 23.90779 23.92572 23.92979 23.93965 23.98989 24.00592 24.01884 24.11729 35.57242 35.69971 35.73456 49.88611 49.89475 49.94879 163.35030 189.20011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266731 0.224996 -0.097778 -0.099762 -0.168331 0.116214 -0.227895 -0.086534 -0.173916 -0.165880 -0.386317 -0.408333 -0.489895 0.251998 0.116010 -0.561431 -0.431526 -0.341397 -0.321368 0.175022 0.176669 0.178131 0.176987 0.155544 0.149164 0.151037 0.161994 0.150814 0.160885 0.169055 0.169985 0.177311 0.176914 0.197643 0.195011 0.198863 0.194270 0.201130 0.201447 -0.00000 -1.3390 2.5594 5.0725 5.8373 -114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144 5.8897 4.1914 -10.0812 16.8246 8.5320 -5.0144 52.5746 34.5089 41.5269 -14.3308 22.6184 19.6391 6.5621 -7.7427 15.0759 -16.6823 -5157.4509 -2166.6488 -963.7251 329.1218 36.5283 17.9915 -3.2961 81.9192 -38.6930 -1251.0889 -1128.4571 -553.0787 -37.4975 21.5666 -7.9183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2024-02-05T00:00:00.000 0 Electronic spectrum Pirimiphos-methyl CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1561.1056285 RMSD=2.633e-09 PG=C01 [X(C11H20N3O3P1S1)] 0 2.3597830618 -0.6306290583 -2.2065127915 0 2.4698232645 -0.0747182852 -0.3515917578 0 1.4802250381 1.1656316256 0.093740378 0 2.2590769747 -1.2608378701 0.6899882588 0 3.8552880757 0.5594193003 0.1462827458 0 -2.4562234349 -1.237098273 -0.0213633203 0 -2.5990104683 1.0858940268 0.1343716371 0 -0.485977594 -0.0356724652 0.0023048655 0 -3.9130664713 -1.3756681705 0.0822050975 0 -1.674893185 -2.4758711544 -0.1467092491 0 -1.8441107753 -0.0305367513 0.0383231033 0 -4.6063017067 -1.4082112381 -1.2784343715 0 -1.162973702 -2.9991135435 1.1940228234 0 -1.9561047338 2.2611704191 0.2043796534 0 0.0993695551 1.1344737272 0.076937412 0 -0.5641721989 2.3508257385 0.1783490643 0 -2.8065991975 3.4925368684 0.3093475318 0 2.1951862842 -1.0362921015 2.1326226502 0 4.4268661396 1.7460089006 -0.4732278436 0 -4.1077645462 -2.3034670364 0.6259285432 0 -4.3028230624 -0.5594117398 0.68763059 0 -2.3286508491 -3.2143568635 -0.6146844793 0 -0.842428284 -2.3063429219 -0.8289747122 0 -5.6832499974 -1.5487201336 -1.1473187871 0 -4.4446486294 -0.4730101039 -1.8203627623 0 -4.2275420104 -2.2315776293 -1.8905296942 0 -0.4889120677 -2.2776869791 1.6604179788 0 -1.9933908665 -3.1947391276 1.8784269887 0 -0.6149536634 -3.9342185674 1.0455238594 0 -0.0337695151 3.289746068 0.2356171273 0 -2.1989949015 4.3963257621 0.3665506805 0 -3.4683588968 3.5655334226 -0.5585675882 0 -3.4407360728 3.4352861187 1.1987382785 0 2.0274409758 -2.0173875905 2.5696731728 0 1.365089602 -0.370204325 2.3684944887 0 3.1384341152 -0.6181357866 2.4840355073 0 5.3828233631 1.9027910481 0.0209441375 0 3.7710355603 2.6020139102 -0.3094667955 0 4.5788714248 1.5759389899 -1.5402992232 Gaussian 16 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3598,-.6306,-2.2065;2.4698,-.0747,-.3516;1.4802,1.1656,.0937;2.2591,-1.2608,.69;3.8553,.5594,.1463;-2.4562,-1.2371,-.0214;-2.599,1.0859,.1344;-.486,-.0357,.0023;-3.9131,-1.3757,.0822;-1.6749,-2.4759,-.1467;-1.8441,-.0305,.0383;-4.6063,-1.4082,-1.2784;-1.163,-2.9991,1.194;-1.9561,2.2612,.2044;.0994,1.1345,.0769;-.5642,2.3508,.1783;-2.8066,3.4925,.3093;2.1952,-1.0363,2.1326;4.4269,1.746,-.4732;-4.1078,-2.3035,.6259;-4.3028,-.5594,.6876;-2.3287,-3.2144,-.6147;-.8424,-2.3063,-.829;-5.6833,-1.5487,-1.1473;-4.4446,-.473,-1.8204;-4.2275,-2.2316,-1.8905;-.4889,-2.2777,1.6604;-1.9934,-3.1947,1.8784;-.615,-3.9342,1.0455;-.0338,3.2897,.2356;-2.199,4.3963,.3666;-3.4684,3.5655,-.5586;-3.4407,3.4353,1.1987;2.0274,-2.0174,2.5697;1.3651,-.3702,2.3685;3.1384,-.6181,2.484;5.3828,1.9028,.0209;3.771,2.602,-.3095;4.5789,1.5759,-1.5403; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water #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 Pirimiphos-methyl CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1051 A 937 A 937 1350 1051 81 81 1887.9927390387 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406941603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.939556 0.000000 3.048170 1.648057 0.000000 2.965978 1.592540 2.617227 0.000000 3.031237 1.602973 2.451770 2.481298 0.000000 5.323213 5.072092 4.613240 4.768715 6.564355 0.000000 5.745940 5.222668 4.080217 5.423732 6.475746 2.332581 0.000000 3.651192 2.977167 2.305959 3.083709 4.384228 2.307781 2.395884 0.000000 6.718776 6.528547 5.962041 6.203059 8.005998 1.467079 2.790834 3.680613 0.000000 4.891454 4.794391 4.824223 4.201487 6.315199 1.469948 3.690416 2.718510 2.504450 0.000000 4.803345 4.331745 3.533426 4.332950 5.730868 1.354266 1.351117 1.358620 2.468174 2.458156 0.000000 7.070523 7.260082 6.749321 7.143517 8.803402 2.496466 3.499400 4.527828 1.527408 3.318713 3.355821 0.000000 5.439042 4.913067 5.053931 3.871186 6.240502 2.500871 4.457841 3.265042 3.381527 1.527549 3.257612 4.527750 0.000000 5.727285 5.035307 3.608436 5.514355 6.055710 3.541040 1.341456 2.734519 4.131733 4.758351 2.300443 4.763050 5.411011 0.000000 3.665952 2.695335 1.381309 3.282938 3.800318 3.487846 2.699428 1.310513 4.732915 4.028972 2.266243 5.517755 4.464071 2.347480 0.000000 4.808966 3.920361 2.364615 4.612659 4.768836 4.061150 2.396362 2.394260 5.011097 4.963503 2.707164 5.708887 5.478322 1.395060 1.389275 0.000000 7.072592 6.403342 4.882401 6.957049 7.280832 4.754112 2.421908 4.234126 4.997528 6.091850 3.662224 5.456859 6.754678 1.500207 3.749551 2.519751 0.000000 4.361164 2.677942 3.084911 1.461402 3.041016 5.129872 5.610793 3.567651 6.452142 4.716488 4.659781 7.617997 4.001359 5.641329 3.651098 4.786002 6.989455 0.000000 3.595208 2.675791 3.056302 3.885037 1.455503 7.515320 7.082928 5.247528 8.922323 7.427136 6.537809 9.601853 7.519456 6.439477 4.404984 5.069598 7.482366 4.417245 0.000000 7.256051 7.013382 6.598750 6.451965 8.475635 2.069714 3.742424 4.318465 1.092865 2.558428 3.261230 2.162550 3.078709 5.063917 5.460843 5.866840 5.948690 6.603260 9.510327 0.000000 7.264397 6.869036 6.064002 6.599283 8.252249 2.090900 2.432304 3.913091 1.088451 3.357820 2.597417 2.162862 4.008395 3.700852 4.756206 4.765119 4.335905 6.673795 9.103298 1.756014 0.000000 5.584888 5.740375 5.847538 5.154188 7.284337 2.068298 4.373367 3.725608 2.525233 1.091678 3.286017 2.981681 2.162534 5.548969 5.028514 5.891820 6.787098 5.723353 8.382258 2.352464 3.555575 0.000000 3.867788 4.022319 4.277935 3.608277 5.588583 2.097583 3.939656 2.444182 3.335449 1.089598 2.633414 3.895561 2.162221 4.813551 3.680609 4.772981 6.227419 4.428452 6.656844 3.574797 4.162474 1.754784 0.000000 8.164261 8.323369 7.760368 8.157152 9.854003 3.431994 4.253993 5.533768 2.162227 4.234118 4.295302 1.093961 5.293243 5.498542 6.491304 6.570298 5.984252 8.549290 10.654768 2.489217 2.500270 3.783039 4.910080 0.000000 6.817202 7.079961 6.438406 7.201560 8.592005 2.788201 3.107660 4.380007 2.171897 3.805800 3.226963 1.092895 5.122217 4.215231 5.179947 5.198749 4.790035 7.747954 9.243516 3.073826 2.513486 3.666891 4.161725 1.773210 0.000000 6.786437 7.202435 6.932313 7.048236 8.790359 2.760497 4.214019 4.733300 2.173283 3.101065 3.774361 1.093642 4.415332 5.452784 5.824379 6.220849 6.294762 7.672412 9.629575 2.520333 3.073876 2.489864 3.548448 1.771367 1.773307 0.000000 5.077501 4.201829 4.264789 3.086610 5.404984 2.789539 4.253823 2.788544 3.876755 2.170608 3.085035 5.132810 1.091943 4.987377 3.807404 4.860589 6.363376 2.994732 6.701302 3.763898 4.294730 3.072146 2.514532 5.949447 5.569609 5.156424 0.000000 6.497039 5.884539 5.853541 4.820357 7.162477 2.766907 4.661794 3.971376 3.196965 2.172415 3.663392 4.470432 1.093742 5.707081 5.134890 5.973794 6.916862 4.718865 8.435696 2.614134 3.700868 2.515629 3.073107 5.047730 5.205528 4.485994 1.775379 0.000000 5.508040 5.134542 5.595010 3.941246 6.401912 3.435547 5.474323 4.037772 4.283890 2.161404 4.214738 5.264252 1.093983 6.394455 5.209612 6.344789 7.778301 4.180508 7.745420 3.877517 5.011765 2.492238 2.493084 6.015546 5.904222 4.956833 1.771462 1.772187 0.000000 5.202157 4.234668 2.612311 5.115800 4.752624 5.140685 3.383441 3.364125 6.069479 6.006813 3.786890 6.728388 6.460913 2.180439 2.165203 1.079897 2.781213 5.223168 4.773139 6.930643 5.765861 6.949306 5.753564 7.565705 6.151524 7.252120 5.764852 6.970473 7.292420 0.000000 7.257643 6.504139 4.903924 7.209890 7.171103 5.652620 3.342586 4.765471 6.027836 6.911238 4.453177 6.495672 7.513360 2.155037 4.000754 2.625288 1.090546 7.207023 7.185502 6.971220 5.393377 7.674772 6.942285 7.055169 5.791026 7.289617 7.010059 7.742888 8.506948 2.435131 0.000000 7.368225 6.968234 5.538368 7.593173 7.947914 4.937436 2.717452 4.709338 5.002382 6.315435 3.990762 5.152791 7.175024 2.137841 4.363783 3.233089 1.093861 7.777856 8.102625 6.021382 4.389136 6.875245 6.437978 5.604281 4.342246 5.996414 6.924177 7.335922 8.182989 3.535985 1.776892 0.000000 7.859607 7.046869 5.530661 7.402721 7.912663 4.928396 2.713120 4.712707 4.961353 6.314286 3.988446 5.563667 6.825666 2.138090 4.368584 3.239115 1.093811 7.254707 8.218777 5.805715 4.118499 6.981618 6.620357 5.947535 5.039602 6.501999 6.447052 6.820119 7.894183 3.543474 1.777092 1.762343 0.000000 4.984526 3.536022 4.069558 2.039421 3.981681 5.236943 6.079893 4.103151 6.472166 4.614783 5.034305 7.693216 3.610394 6.306291 4.457064 5.613927 7.670481 1.087060 5.401818 6.442106 6.763137 5.527061 4.457629 8.572656 7.971541 7.685317 2.688221 4.246300 3.602710 6.153217 7.990759 8.435562 7.842963 0.000000 4.689129 2.950698 2.747099 2.099958 3.464609 4.589701 4.777616 3.022783 5.839264 4.472312 3.980457 7.073547 3.831664 4.757926 3.019493 3.990337 6.046804 1.090123 4.682758 6.060212 5.914925 5.534644 4.341149 7.964228 7.163111 7.271969 2.752669 4.415603 4.286376 4.461077 6.279354 6.886214 6.240677 1.786727 0.000000 4.754755 2.963634 3.412476 2.098795 2.713965 6.161196 6.429845 4.431096 7.487744 5.791383 5.581446 8.646464 5.082843 6.280252 4.254606 5.276383 7.547868 1.089983 3.999330 7.668135 7.655248 6.799371 5.447325 9.585136 8.720783 8.717661 4.073094 5.774190 5.210916 5.512695 7.623432 8.391081 7.833754 1.788727 1.794316 0.000000 4.529741 3.540465 3.972276 4.495994 2.038068 8.444605 8.024329 6.180681 9.857262 8.307355 7.481085 10.603478 8.261491 7.349963 5.339319 5.965926 8.347282 4.822699 1.087493 10.398551 10.015920 9.276641 7.562601 11.650569 10.276870 10.635124 7.391992 9.156615 8.431712 5.595463 7.988813 9.024631 9.032770 5.755207 5.178773 4.178418 0.000000 4.005047 2.976546 2.733785 4.266914 2.094516 7.321239 6.563010 5.017644 8.661454 7.447788 6.211373 9.338125 7.614300 5.760239 3.972923 4.369792 6.666426 4.656648 1.090723 9.328140 8.727887 8.433831 6.756175 10.359252 8.901463 9.478429 6.770456 8.462732 7.987192 3.904694 6.270392 7.307479 7.414761 5.715631 4.668419 4.309664 1.787720 0.000000 3.199553 2.930150 3.527045 4.289864 2.097962 7.727413 7.386925 5.534403 9.135508 7.580820 6.806432 9.661321 7.834310 6.798482 4.782916 5.477691 7.851097 5.098633 1.091179 9.757048 9.402547 8.456806 6.705862 10.734480 9.257459 9.600665 7.125830 8.811452 8.001508 5.231393 7.584862 8.347467 8.676036 6.026082 5.421673 4.804591 1.786240 1.794541 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,-.8316,-2.0842;2.4054,-.3245,-.216;1.55,1.012,.2291;2.0331,-1.4972,.7951;3.8391,.1396,.3305;-2.6276,-.9266,-.0373;-2.5117,1.3945,.1627;-.5358,.0431,.0621;-4.0931,-.9009,.0257;-1.9879,-2.2436,-.1679;-1.8852,.2016,.0631;-4.7472,-.8307,-1.3527;-1.576,-2.845,1.1745;-1.7425,2.4879,.2735;.1755,1.1379,.176;-.3491,2.4196,.2853;-2.4512,3.8057,.3819;1.9546,-1.2923,2.2399;4.5581,1.2645,-.2494;-4.4064,-1.8101,.545;-4.4051,-.0565,.6376;-2.7074,-2.8948,-.6678;-1.1228,-2.1575,-.8248;-5.8364,-.8505,-1.2524;-4.4659,.0895,-1.8709;-4.4468,-1.6808,-1.9717;-.8382,-2.2129,1.6729;-2.4421,-2.9572,1.833;-1.1331,-3.8334,1.0209;.282,3.2912,.3757;-1.7473,4.6336,.4734;-3.0759,3.9685,-.5011;-3.1124,3.8051,1.2532;1.665,-2.2556,2.6521;1.1987,-.5407,2.4679;2.9288,-.99,2.6241;5.5114,1.3032,.2724;3.9987,2.1863,-.085;4.7197,1.0971,-1.3155; 0.4633363 0.2101047 0.1743802 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= 937 RedAO= T EigKep= 3.66D-06 NBF= 937 NBsUse= 936 1.00D-06 EigRej= 7.09D-07 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= 1039 1039 1039 1039 1039 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.11107311549 -1561.19858410121 -0.087510985723 -1561.19660885706 0.001975244157 -1561.20072362701 -0.004114769958 -1561.20076090498 -0.000037277970 -1561.20076644176 -0.000005536775 -1561.20076754690 -0.000001105139 -1561.20076758479 -0.000000037888 -1561.20076759196 -0.000000007179 -1561.20076759237 -0.000000000409 -1561.20076759234 0.000000000038 -1561.20076759 11 1.556216822440e+03 -7.453090934157e+03 2.447708699236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244488574 LenY= 4243382922 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. PT27708.200S Mon Feb 5 16:06:42 2024 -88.81469 -77.20165 -19.18102 -19.16825 -19.16542 -14.33682 -14.30909 -14.30198 -10.28568 -10.27538 -10.22856 -10.22342 -10.22307 -10.19448 -10.19420 -10.16862 -10.16121 -10.15209 -10.15079 -7.90220 -6.67749 -5.86579 -5.85940 -5.85925 -4.84086 -4.83991 -4.83756 -1.11107 -1.06503 -1.04335 -1.00333 -0.92952 -0.89127 -0.79842 -0.76712 -0.76215 -0.73294 -0.72438 -0.70715 -0.69742 -0.66383 -0.65103 -0.63371 -0.58229 -0.57821 -0.55014 -0.53310 -0.51650 -0.50204 -0.48819 -0.48010 -0.47226 -0.46768 -0.46266 -0.45589 -0.44907 -0.43984 -0.43212 -0.42878 -0.41481 -0.41364 -0.39931 -0.39339 -0.38606 -0.38329 -0.37701 -0.37060 -0.36323 -0.35883 -0.35249 -0.34528 -0.34315 -0.33967 -0.32526 -0.31841 -0.30005 -0.29565 -0.26457 -0.25863 -0.25333 -0.21694 -0.03437 -0.00816 -0.00227 0.00770 0.01350 0.01495 0.02272 0.02381 0.03219 0.03351 0.03666 0.03782 0.03947 0.04614 0.04930 0.05239 0.05509 0.06022 0.06428 0.06646 0.07136 0.07552 0.07672 0.07878 0.08395 0.08634 0.09017 0.09337 0.09899 0.10140 0.10255 0.10667 0.10863 0.11226 0.11287 0.11817 0.12038 0.12091 0.12403 0.13278 0.13743 0.13980 0.14134 0.14633 0.14701 0.15252 0.15793 0.16381 0.16665 0.16673 0.16967 0.17329 0.17500 0.17899 0.18213 0.18698 0.18966 0.19134 0.19618 0.19681 0.20003 0.20213 0.20285 0.20999 0.21169 0.21243 0.21570 0.21995 0.22088 0.22361 0.22965 0.23011 0.23318 0.23746 0.24176 0.24443 0.24505 0.25072 0.25482 0.25560 0.26046 0.26468 0.26567 0.27183 0.27367 0.27586 0.28125 0.28408 0.28650 0.29388 0.29754 0.29898 0.30082 0.30402 0.30613 0.30913 0.31379 0.31502 0.31801 0.32026 0.32478 0.32873 0.33112 0.33504 0.33819 0.33890 0.34171 0.34394 0.34987 0.35254 0.35280 0.35928 0.36167 0.36527 0.36805 0.37396 0.38062 0.38368 0.38989 0.39342 0.39863 0.40275 0.40553 0.40942 0.41578 0.41710 0.41998 0.42539 0.42784 0.43024 0.43605 0.43867 0.44526 0.44765 0.45502 0.46281 0.46746 0.47000 0.47924 0.48120 0.48773 0.49492 0.49834 0.50174 0.50638 0.50745 0.51868 0.52101 0.52426 0.52716 0.53197 0.53737 0.54246 0.54697 0.55179 0.55518 0.55861 0.56285 0.57154 0.57329 0.57900 0.58302 0.58943 0.59282 0.59844 0.60391 0.60861 0.61125 0.61925 0.62272 0.62449 0.62991 0.63616 0.63858 0.64627 0.64855 0.65301 0.66367 0.66500 0.66679 0.66886 0.67524 0.67791 0.68155 0.68609 0.69348 0.69535 0.69881 0.70427 0.70780 0.70980 0.71338 0.71751 0.72122 0.72743 0.72834 0.73435 0.73580 0.74379 0.74689 0.75109 0.75742 0.76051 0.76468 0.76564 0.77054 0.77681 0.78307 0.78632 0.79165 0.79545 0.80196 0.80674 0.81194 0.81737 0.82783 0.83043 0.83661 0.84396 0.84882 0.85390 0.85868 0.87273 0.87843 0.88021 0.88478 0.89292 0.89647 0.90317 0.90728 0.91168 0.91922 0.92140 0.92780 0.93511 0.93921 0.94702 0.95017 0.95514 0.95970 0.96893 0.97985 0.98266 0.99000 0.99510 0.99557 0.99975 1.00709 1.01428 1.02283 1.02598 1.02734 1.03381 1.03739 1.04436 1.04675 1.05049 1.05344 1.06426 1.06520 1.07279 1.07686 1.08924 1.09166 1.09833 1.10236 1.10744 1.11240 1.11604 1.12839 1.13040 1.13341 1.13562 1.14109 1.14667 1.15029 1.15181 1.15655 1.16244 1.16666 1.16955 1.17772 1.18224 1.18311 1.18960 1.19599 1.19783 1.20838 1.21656 1.21837 1.22394 1.22767 1.23485 1.23664 1.24417 1.25314 1.25808 1.26052 1.26208 1.27292 1.27499 1.28777 1.28857 1.29321 1.30168 1.30569 1.31062 1.31503 1.32135 1.32381 1.32678 1.33701 1.34016 1.34244 1.34565 1.34773 1.35541 1.36353 1.37186 1.37715 1.37899 1.38369 1.38732 1.39023 1.39542 1.40779 1.41081 1.41843 1.41989 1.42964 1.43198 1.43590 1.44269 1.45110 1.45729 1.46583 1.46795 1.47734 1.48158 1.49002 1.50325 1.50768 1.51594 1.52263 1.53299 1.53653 1.54231 1.54851 1.55662 1.56423 1.56510 1.58029 1.58164 1.58436 1.58854 1.60848 1.62119 1.62416 1.62950 1.63625 1.64906 1.66776 1.68183 1.68805 1.69258 1.69782 1.71127 1.72073 1.72304 1.73380 1.73946 1.75352 1.75817 1.76756 1.78201 1.79352 1.80132 1.80408 1.82634 1.83273 1.83650 1.84314 1.84799 1.86589 1.86991 1.87454 1.89368 1.90256 1.90741 1.92028 1.92237 1.93689 1.94737 1.95501 1.95843 1.96891 1.97313 1.98254 1.99101 1.99773 2.00746 2.01510 2.03284 2.03855 2.04301 2.04610 2.04877 2.06366 2.06540 2.07344 2.08176 2.09084 2.09516 2.10027 2.10554 2.12296 2.12839 2.13206 2.14056 2.14561 2.15042 2.16662 2.17423 2.17923 2.19707 2.20102 2.20686 2.21660 2.21921 2.24635 2.26379 2.26988 2.27676 2.28068 2.28785 2.30568 2.32302 2.33154 2.34469 2.34913 2.35781 2.37916 2.40057 2.40575 2.43083 2.44106 2.45239 2.46267 2.47203 2.49846 2.51398 2.52599 2.54310 2.55881 2.57122 2.61242 2.62345 2.64641 2.67402 2.69076 2.70064 2.70311 2.73403 2.74548 2.75440 2.75790 2.76886 2.78779 2.79127 2.79858 2.80546 2.82350 2.82556 2.83208 2.84310 2.85000 2.86348 2.87229 2.87916 2.88677 2.89351 2.90508 2.92213 2.92566 2.93274 2.94894 2.95510 2.96070 2.96632 2.97225 2.97640 2.98378 2.99036 2.99501 3.00506 3.01223 3.02076 3.02358 3.02792 3.04556 3.05530 3.05945 3.06765 3.08516 3.09445 3.09624 3.11052 3.11380 3.13426 3.14632 3.15915 3.16390 3.18997 3.19546 3.19911 3.21300 3.22551 3.22962 3.23260 3.24752 3.25993 3.28495 3.29332 3.29709 3.30779 3.31319 3.31824 3.32945 3.32997 3.33103 3.34471 3.34652 3.35528 3.36012 3.37028 3.38884 3.39593 3.40682 3.41477 3.42571 3.44328 3.45132 3.47054 3.48090 3.48947 3.50183 3.50849 3.51795 3.53233 3.54101 3.54645 3.55773 3.56950 3.57578 3.58611 3.59828 3.61147 3.62554 3.62597 3.63068 3.64122 3.65972 3.66751 3.68070 3.69784 3.70468 3.72257 3.72640 3.73406 3.74264 3.74413 3.75960 3.76184 3.77744 3.78686 3.79276 3.80583 3.82934 3.84643 3.85497 3.86905 3.88478 3.90095 3.92066 3.92774 3.96523 3.98234 3.99429 4.00768 4.02539 4.03807 4.05281 4.08038 4.10597 4.11155 4.12405 4.12968 4.13563 4.15843 4.17442 4.17677 4.18396 4.20625 4.21002 4.22249 4.22477 4.23746 4.25234 4.25729 4.26314 4.27012 4.27524 4.28940 4.29176 4.30059 4.30467 4.32591 4.33202 4.33854 4.34205 4.34847 4.35460 4.36118 4.37212 4.37514 4.38656 4.38764 4.39673 4.40847 4.42040 4.42377 4.43110 4.44187 4.44962 4.45817 4.47064 4.47241 4.47892 4.48746 4.49347 4.50208 4.51813 4.51925 4.52834 4.53167 4.54951 4.55397 4.56855 4.56998 4.59926 4.60257 4.60837 4.63436 4.65004 4.66757 4.67819 4.68986 4.70581 4.71621 4.71738 4.72497 4.72847 4.73305 4.75499 4.76512 4.77293 4.79727 4.81885 4.82546 4.86223 4.87064 4.88229 4.90171 4.93188 4.95029 4.96637 4.96898 5.02575 5.06852 5.08992 5.09113 5.10305 5.10897 5.13818 5.16515 5.19132 5.20546 5.22924 5.25274 5.26225 5.27212 5.27746 5.28266 5.30903 5.33147 5.35585 5.37664 5.41223 5.42396 5.44308 5.47113 5.47833 5.51287 5.54388 5.56176 5.57228 5.60104 5.60647 5.63227 5.64290 5.65656 5.68384 5.69837 5.73682 5.77290 5.77721 5.78205 5.79235 5.80155 5.81054 5.81789 5.82287 5.84201 5.84359 5.84737 5.86121 5.88228 5.92208 5.95300 5.96054 5.98404 6.00283 6.01307 6.16707 6.19352 6.27732 6.29938 6.35239 6.39784 6.46788 6.55748 6.78739 7.04888 7.13867 7.20366 7.21925 7.23005 7.24214 7.24708 7.27713 7.28622 7.29193 7.33585 7.33897 7.34549 7.36765 7.37294 7.41599 7.43013 7.44942 7.45246 7.46151 7.47379 7.50728 7.52638 7.56005 7.61998 7.65493 7.69393 7.71797 7.72659 7.83047 7.85313 7.89370 7.91967 7.93051 7.93611 7.93838 7.94303 7.97725 7.98661 8.00493 8.06620 8.10682 8.11375 8.14065 8.14917 8.20686 8.22575 8.24626 8.26581 8.30100 8.31790 8.32288 8.33837 8.39136 8.39541 8.49351 8.59019 8.63635 10.41063 10.46915 10.54708 10.60304 10.61908 10.62271 10.75012 10.77167 10.91700 11.04029 11.16700 11.27662 11.45751 11.52190 11.72103 14.23340 14.24404 14.29974 14.38296 14.38917 14.40565 14.41902 14.43955 14.45301 14.46805 14.47991 14.53294 14.70095 14.80151 14.81225 14.87333 14.89822 15.06013 17.50240 17.53922 17.81534 24.26188 24.27059 24.30061 24.33830 24.41104 24.50785 24.52377 24.63729 25.20700 25.25122 25.59903 36.17711 36.31522 36.42523 50.13780 50.14427 50.24301 164.33796 189.39330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.706942 1.189913 -0.669781 -0.413542 -0.509873 -0.386130 -1.097646 -0.923342 -0.158579 -0.133143 1.008156 -0.385040 -0.474622 0.701432 0.795515 -0.576923 -0.315708 -0.222136 -0.141779 0.156293 0.173925 0.155873 0.191700 0.150475 0.166055 0.148203 0.209222 0.148416 0.156446 0.155916 0.147388 0.169422 0.169230 0.177299 0.215572 0.184263 0.170859 0.191113 0.182500 -0.00000 -1.2159 2.3780 5.1298 5.7834 -114.2772 -116.1043 -130.5877 16.3870 8.8611 -4.9648 6.0459 4.2188 -10.2646 16.3870 8.8611 -4.9648 56.5910 32.7246 41.1293 -12.7320 20.5876 21.2163 6.9179 -7.3105 15.1665 -16.3828 -5142.8981 -2168.4608 -966.9445 316.9953 41.8636 15.4464 -3.6321 80.7027 -38.1008 -1250.1263 -1125.9296 -552.9350 -36.9757 22.3247 -7.3678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2024-02-05T00:00:00.000 0 Single Point Pirimiphos-methyl CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1561.2007676 RMSD=4.912e-09 Dipole=-0.5290237,0.9170814,2.014053 Quadrupole=2.0856411,5.7600488,-7.8456899,12.0796542,6.4648169,-3.5140201 PG=C01 [X(C11H20N3O3P1S1)] 0 2.3597830618 -0.6306290583 -2.2065127915 0 2.4698232645 -0.0747182852 -0.3515917578 0 1.4802250381 1.1656316256 0.093740378 0 2.2590769747 -1.2608378701 0.6899882588 0 3.8552880757 0.5594193003 0.1462827458 0 -2.4562234349 -1.237098273 -0.0213633203 0 -2.5990104683 1.0858940268 0.1343716371 0 -0.485977594 -0.0356724652 0.0023048655 0 -3.9130664713 -1.3756681705 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