Gaussian 16 GINC-HAMILTON11 APULGAR Optimization Triazophos CONF33 octanol EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 82 82 552 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H16N3O3PS)] C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.1854609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7778,-.8422,-2.2378;2.1247,-.0292,-.5432;1.3326,1.3763,-.2475;1.8108,-.8628,.7732;3.6075,.4948,-.3916;-1.99,1.0136,.0657;-.79,.4312,-.0877;-.575,2.6626,.0055;-3.1707,.2438,.1207;.0039,1.4629,-.1141;1.2492,-2.1909,.7709;4.1539,1.0884,.8122;-1.841,2.3417,.1139;-4.2643,.7049,.8424;-3.2212,-.972,-.5491;-5.4245,-.0536,.8741;-4.3825,-1.7269,-.4945;2.3262,-3.2412,.68;5.0755,.1182,1.505;-5.4876,-1.2712,.2114;.6992,-2.2675,1.7077;.5331,-2.2875,-.0461;4.6949,1.9733,.4786;3.3596,1.423,1.4814;-2.667,3.028,.2138;-4.2162,1.6373,1.3903;-2.3654,-1.3235,-1.1098;1.8679,-4.2287,.7456;2.8634,-3.1861,-.2672;3.0454,-3.1529,1.495;5.5437,.6179,2.3539;4.5377,-.751,1.8839;5.869,-.224,.8404;-6.2766,.306,1.4357;-4.4226,-2.675,-1.0146;-6.3922,-1.8639,.248; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911236/Gau-2277456.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911236/" chk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF33/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Triazophos CONF33 octanol 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 32 31 16 16 16 14 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9113 1.6402 1.5895 1.58 1.3382 1.442 1.4491 1.3427 1.4106 1.3372 1.302 1.3374 1.3105 1.389 1.389 1.5071 1.0891 1.0907 1.5068 1.0895 1.0912 1.0786 1.3866 1.0825 1.3862 1.0818 1.3877 1.0821 1.3882 1.0821 1.0907 1.0903 1.0905 1.0907 1.0901 1.0902 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 115.8979 118.3837 113.3567 101.8121 98.7294 106.2475 123.5674 123.9593 124.7094 121.0514 109.5892 129.3394 101.7453 101.8792 119.8698 119.2964 120.8337 123.7902 119.7832 116.4262 111.3228 105.0702 109.7865 111.3312 111.2445 107.8538 110.4146 105.4041 111.138 111.102 111.1372 107.4663 110.3587 123.3598 126.2757 119.2761 120.9292 119.7877 119.2149 120.3672 120.4175 120.4769 119.2737 120.2414 120.5462 119.2921 120.1604 109.0864 111.6701 111.7098 107.7598 107.7856 108.6769 108.9928 111.812 111.5286 107.8512 107.8106 108.6991 119.6426 120.1627 120.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 65.9249 -63.9725 -172.7141 -1.4608 126.8692 -130.2781 -176.7034 60.0915 -45.0061 6.2469 -173.9646 87.8717 -151.4978 -35.7571 105.5076 -134.425 -18.3012 178.8327 0.3181 151.0593 -28.8015 -30.7501 149.3891 -0.4002 178.7721 -178.7548 0.4175 179.6475 -0.1475 -179.8849 -0.0812 0.284 -178.8584 179.1811 -1.7821 -0.9603 178.0765 -179.9699 -0.2026 0.1706 179.938 176.3942 -64.6061 57.3381 59.5178 178.5175 -59.5383 -60.8104 58.1893 -179.8665 174.8314 -66.0288 55.9158 58.2525 177.3924 -60.663 -61.3594 57.7805 179.725 1.0733 -179.9536 -177.9747 0.9984 0.5169 -179.9048 -179.2504 0.328 -0.4005 179.3613 -179.3636 0.3982 -0.4043 179.834 -179.9789 0.2593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 572 A 552 A 876 572 1908.6301302726 36 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= 552 RedAO= T EigKep= 1.76D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Berny optimization. local minimum Step number 21 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00277 0.00538 0.00659 0.00739 0.01378 0.01547 0.01974 0.02041 0.02078 0.02244 0.02248 0.02252 0.02255 0.02257 0.02257 0.02261 0.02263 0.02642 0.02816 0.03065 0.04243 0.05159 0.05192 0.05451 0.05619 0.05712 0.05762 0.05863 0.05948 0.06003 0.11394 0.11568 0.13458 0.13585 0.13919 0.14533 0.15476 0.15838 0.15888 0.15996 0.15999 0.16000 0.16001 0.16008 0.16023 0.16048 0.16093 0.16219 0.16232 0.19859 0.20962 0.21215 0.21818 0.22013 0.22026 0.23010 0.23762 0.23929 0.24206 0.25206 0.25334 0.25872 0.29594 0.30883 0.31715 0.33465 0.34684 0.34724 0.34750 0.34759 0.34773 0.34776 0.34812 0.34878 0.35027 0.35402 0.35724 0.35743 0.35751 0.35794 0.35998 0.36199 0.38331 0.39299 0.43030 0.43278 0.43659 0.44152 0.46509 0.47588 0.47759 0.47912 0.49056 0.49857 0.51228 0.53201 0.55198 0.59375 0.60292 0.63152 0.67039 -5.60997131e-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 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 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 D74 D75 3.66011 3.13762 3.01443 2.99782 2.55529 2.77327 2.79152 2.58421 2.69214 2.54810 2.48587 2.55194 2.50240 2.63722 2.63663 2.85553 2.05939 2.05967 2.85507 2.05960 2.06131 2.03759 2.63242 2.04699 2.63141 2.04525 2.63577 2.04859 2.63641 2.04865 2.06826 2.06534 2.06527 2.06823 2.06374 2.06519 2.04852 2.01880 2.07386 1.99195 1.79062 1.71651 1.82596 2.16177 2.20491 2.15368 2.11744 1.90768 2.25762 1.77493 1.78178 2.08885 2.08209 2.11224 2.16099 2.09102 2.03116 1.90797 1.83053 1.90282 1.96306 1.95569 1.89893 1.91018 1.82384 1.90707 1.95851 1.95971 1.89920 1.92921 2.14767 2.20617 2.07966 2.10421 2.09920 2.07957 2.09240 2.11120 2.10207 2.08287 2.09812 2.10264 2.08293 2.09758 1.90503 1.93524 1.93764 1.89211 1.89120 1.90154 1.90470 1.93671 1.93275 1.89479 1.89161 1.90235 2.09003 2.09633 2.09682 1.18513 -1.10047 -2.96988 -0.24542 2.00638 -2.49235 -3.05258 1.08286 -0.75723 0.14479 -3.00358 1.87701 -2.29750 -0.26626 1.84355 -2.33896 -0.30888 3.11366 0.00115 2.62494 -0.52030 -0.55215 2.58579 -0.00303 3.12228 -3.11249 0.01283 3.13611 0.00109 -3.13814 -0.00284 0.00340 -3.12125 3.12097 -0.03668 -0.01691 3.10864 -3.13416 0.00072 0.00372 3.13861 3.10214 -1.09783 1.01857 1.07625 -3.12372 -1.00732 -1.06960 1.01361 3.13001 3.08294 -1.11302 1.00208 1.06658 -3.12938 -1.01428 -1.07925 1.00797 3.12307 0.01742 -3.14100 -3.10816 0.01660 0.00910 3.14128 -3.12571 0.00646 -0.00490 3.13282 -3.12952 0.00820 -0.00854 3.13692 -3.14064 0.00482 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 3.66012 3.13762 3.01447 2.99779 2.55529 2.77328 2.79149 2.58424 2.69213 2.54807 2.48586 2.55193 2.50240 2.63722 2.63663 2.85553 2.05939 2.05966 2.85508 2.05960 2.06131 2.03759 2.63242 2.04699 2.63141 2.04525 2.63577 2.04859 2.63641 2.04865 2.06825 2.06533 2.06527 2.06822 2.06374 2.06519 2.04852 2.01880 2.07387 1.99194 1.79059 1.71653 1.82597 2.16175 2.20484 2.15369 2.11742 1.90767 2.25765 1.77493 1.78178 2.08886 2.08208 2.11224 2.16098 2.09102 2.03116 1.90800 1.83052 1.90284 1.96303 1.95569 1.89892 1.91016 1.82388 1.90708 1.95852 1.95970 1.89920 1.92923 2.14767 2.20616 2.07966 2.10422 2.09919 2.07957 2.09239 2.11120 2.10207 2.08288 2.09811 2.10264 2.08293 2.09758 1.90504 1.93525 1.93763 1.89210 1.89120 1.90154 1.90471 1.93670 1.93274 1.89479 1.89161 1.90235 2.09003 2.09633 2.09682 1.18533 -1.10027 -2.96968 -0.24528 2.00650 -2.49222 -3.05246 1.08297 -0.75709 0.14433 -3.00409 1.87668 -2.29786 -0.26662 1.84367 -2.33882 -0.30873 3.11374 0.00127 2.62499 -0.52024 -0.55215 2.58581 -0.00320 3.12226 -3.11263 0.01284 3.13604 0.00107 -3.13818 -0.00292 0.00354 -3.12126 3.12099 -0.03666 -0.01691 3.10862 -3.13418 0.00071 0.00373 3.13862 3.10212 -1.09784 1.01855 1.07625 -3.12372 -1.00732 -1.06959 1.01363 3.13003 3.08299 -1.11297 1.00212 1.06660 -3.12936 -1.01427 -1.07922 1.00800 3.12309 0.01743 -3.14100 -3.10815 0.01661 0.00910 3.14128 -3.12573 0.00646 -0.00490 3.13282 -3.12951 0.00821 -0.00854 3.13692 -3.14065 0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000732 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.970557e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9368 1.6604 1.5952 1.5864 1.3522 1.4676 1.4772 1.3675 1.4246 1.3484 1.3155 1.3504 1.3242 1.3956 1.3952 1.5111 1.0898 1.0899 1.5108 1.0899 1.0908 1.0782 1.393 1.0832 1.3925 1.0823 1.3948 1.0841 1.3951 1.0841 1.0945 1.0929 1.0929 1.0945 1.0921 1.0929 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 115.6688 118.8235 114.1304 102.595 98.3489 104.6198 123.8601 126.3318 123.3968 121.3203 109.3023 129.3522 101.6961 102.0885 119.6824 119.2949 121.0224 123.8154 119.8067 116.3769 109.3186 104.8819 109.0237 112.4752 112.0528 108.8004 109.4454 104.4986 109.2673 112.2144 112.2834 108.8163 110.5358 123.0524 126.4044 119.1559 120.5625 120.2752 119.1507 119.8854 120.9627 120.4398 119.3399 120.2133 120.4722 119.3432 120.1824 109.1502 110.881 111.0188 108.4097 108.358 108.9503 109.1312 110.9656 110.7382 108.5633 108.3811 108.9967 119.7497 120.1108 120.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 67.9031 -63.0525 -170.1613 -14.0613 114.957 -142.8009 -174.9001 62.0432 -43.3862 8.2961 -172.0925 107.545 -131.6372 -15.2556 105.6279 -134.0124 -17.6976 178.3996 0.0661 150.3982 -29.8112 -31.6359 148.1547 -0.1739 178.8937 -178.3327 0.7349 179.6859 0.0623 -179.8024 -0.1628 0.1946 -178.8343 178.8183 -2.1014 -0.9687 178.1117 -179.5744 0.0415 0.2133 179.8292 177.7398 -62.9009 58.3597 61.6646 -178.9761 -57.7155 -61.2838 58.0755 179.3361 176.6396 -63.7716 57.4148 61.1107 -179.3005 -58.1141 -61.8365 57.7523 178.9388 0.9984 -179.9658 -178.0847 0.9512 0.5214 179.982 -179.0902 0.3703 -0.2808 179.4975 -179.3082 0.4701 -0.4895 179.7322 -179.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0353023285 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7778,-.8422,-2.2378;2.1247,-.0292,-.5432;1.3326,1.3763,-.2475;1.8108,-.8628,.7732;3.6075,.4948,-.3916;-1.99,1.0136,.0657;-.79,.4312,-.0877;-.575,2.6626,.0055;-3.1707,.2438,.1207;.0039,1.4629,-.1141;1.2492,-2.1909,.7709;4.1539,1.0884,.8122;-1.841,2.3417,.1139;-4.2643,.7049,.8424;-3.2212,-.972,-.5491;-5.4245,-.0536,.8741;-4.3825,-1.7269,-.4945;2.3262,-3.2412,.68;5.0754,.1183,1.505;-5.4876,-1.2713,.2114;.6992,-2.2675,1.7077;.5331,-2.2875,-.0461;4.6949,1.9733,.4786;3.3596,1.423,1.4814;-2.667,3.028,.2138;-4.2162,1.6373,1.3903;-2.3654,-1.3235,-1.1098;1.8679,-4.2287,.7456;2.8634,-3.1861,-.2672;3.0454,-3.1529,1.495;5.5436,.618,2.3539;4.5378,-.751,1.8839;5.869,-.224,.8404;-6.2766,.306,1.4357;-4.4226,-2.675,-1.0146;-6.3922,-1.8639,.248; 0.000000 1.911263 0.000000 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4.313187 6.191914 5.217207 2.174864 5.089269 6.094863 0.000000 2.919161 2.796329 3.734992 2.093901 4.167911 4.141959 2.981202 5.057087 4.493556 3.758288 1.089929 5.004574 5.193812 5.754578 4.004585 6.474712 4.988351 2.169804 5.350720 6.153343 1.772329 0.000000 4.940836 3.419226 3.484417 4.002293 2.043565 6.762212 5.703702 5.340911 8.063861 4.743351 5.442817 1.089894 6.558986 9.040647 8.531389 10.319495 9.875142 5.894333 2.171548 10.699034 5.908663 5.957188 0.000000 4.640091 2.749893 2.659646 2.747737 2.106037 5.500495 4.463791 4.404442 6.715569 3.685103 4.159509 1.090799 5.450454 7.623594 7.229054 8.863761 8.523159 4.802426 2.173085 9.267896 4.399022 4.811946 1.773303 0.000000 6.457561 5.790197 4.388031 6.035059 6.841631 2.136988 3.243436 2.147305 2.846719 3.136391 6.437107 7.149143 1.078246 2.909040 4.124707 4.210711 5.123869 7.943993 8.416656 5.163454 6.069324 6.199780 7.446437 6.371174 0.000000 7.556381 6.905648 5.835629 6.631785 8.150800 2.669575 3.946446 4.056465 2.158301 4.515058 6.562241 8.396824 2.803564 1.083221 3.410776 2.152984 3.875784 7.989193 9.412851 3.401467 5.884954 6.353963 8.925427 7.517152 2.413003 0.000000 4.476658 4.781425 4.712522 4.638759 6.364501 2.649101 2.596847 4.533596 2.150100 3.823377 4.018970 7.238246 3.910748 3.405543 1.082301 3.875640 2.158961 5.264170 8.020213 3.405491 3.896739 3.197317 7.986774 6.794857 4.561249 4.299067 0.000000 4.841207 4.574987 5.776869 3.376007 5.416255 6.354332 5.281537 7.284744 6.505963 5.997960 2.136891 5.918406 7.429432 7.571384 5.921155 8.071897 6.549288 1.094474 5.596277 7.615089 2.514716 2.506232 6.984449 5.843506 8.406162 8.176667 5.261782 0.000000 3.710765 3.510601 5.009735 2.714024 4.054531 6.482151 5.204314 6.933927 6.961267 5.593042 2.157578 4.723609 7.366748 8.172818 6.494223 8.886497 7.374891 1.092930 4.370294 8.534427 3.079395 2.511511 5.720269 4.933880 8.420655 8.693544 5.671084 1.774233 0.000000 4.923718 4.048775 5.213114 2.679869 4.464214 6.483519 5.315410 6.940001 6.943049 5.694427 2.159270 4.601520 7.326041 7.964327 6.692801 8.685385 7.533741 1.092896 4.051707 8.494177 2.517596 3.077169 5.678994 4.540294 8.333050 8.361657 6.097258 1.773629 1.778964 0.000000 6.147490 4.528960 5.036596 4.232802 3.385402 7.863300 6.742432 6.916759 8.965253 6.129262 5.367379 2.136428 7.930408 9.877054 9.324875 11.031446 10.535514 5.299235 1.094460 11.335107 5.710388 6.217288 2.506954 2.513067 8.852718 9.810806 8.810287 6.323075 5.261267 4.655738 0.000000 4.920103 3.459145 4.412078 2.864524 2.729999 6.999432 5.760571 6.481764 7.955817 5.432833 3.788757 2.157780 7.343753 8.981160 8.098534 10.030645 9.245859 3.555223 1.092082 10.153601 4.275649 4.646716 3.077139 2.514058 8.352892 9.094751 7.495585 4.589134 3.492172 2.984227 1.775246 0.000000 5.198151 4.007427 4.949785 4.082472 2.676117 8.027300 6.764878 7.148870 9.121338 6.197073 5.164724 2.155524 8.198383 10.211021 9.277862 11.337190 10.503826 4.932007 1.092853 11.474049 5.818480 5.822696 2.511717 3.077156 9.197707 10.289208 8.588332 5.975382 4.534626 4.534960 1.773839 1.778753 0.000000 9.087446 8.732330 7.933548 8.290064 10.125839 4.579080 5.741978 6.377987 3.385719 6.624113 7.827859 10.480934 5.087366 2.143730 3.877479 1.084067 3.397726 9.101130 11.354669 2.154627 7.080807 7.491988 11.121155 9.637618 4.710962 2.470375 4.959675 8.998464 9.868443 9.562469 11.800368 10.876651 12.210660 0.000000 6.755272 7.171279 7.152388 6.790347 8.751672 4.573944 4.915633 6.702139 3.385028 6.179473 5.843835 9.572632 5.783330 3.876935 2.143313 3.397521 1.084099 6.812023 10.218909 2.154634 5.515779 5.084046 10.381222 9.078482 6.111409 4.959843 2.480621 6.437530 7.328904 7.635992 10.969582 9.564719 10.807291 4.296838 0.000000 8.776272 8.847555 8.465134 8.360257 10.382431 5.288273 6.113490 7.420888 3.863717 7.274873 7.542241 10.981268 6.229377 3.401008 3.401251 2.153513 2.154120 8.612196 11.704391 1.084032 6.933535 6.995972 11.744786 10.295238 6.171448 4.295811 4.301803 8.263537 9.302235 9.256235 12.305896 11.081780 12.439413 2.484155 2.484463 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8666,.7362,2.3075;2.1494,-.0571,.5633;1.3232,-1.4675,.2722;1.8276,.8093,-.7369;3.6215,-.5997,.3286;-2.0401,-1.0731,-.0391;-.8096,-.49,.0875;-.6232,-2.7477,.0716;-3.2276,-.2891,-.1078;-.0213,-1.5413,.1481;1.0639,2.0617,-.7801;4.0916,-1.1431,-.9621;-1.8995,-2.4141,-.0434;-4.3291,-.7643,-.8208;-3.2708,.9433,.545;-5.4931,-.0001,-.8601;-4.4361,1.703,.4833;2.0077,3.2142,-1.0341;4.9994,-.1373,-1.6306;-5.5504,1.2341,-.2128;.3467,1.9245,-1.5891;.5189,2.178,.1566;4.6173,-2.0603,-.6968;3.23,-1.3978,-1.5807;-2.7343,-3.0927,-.1156;-4.2772,-1.7079,-1.3502;-2.4066,1.2927,1.095;1.4309,4.1415,-1.106;2.726,3.3169,-.2167;2.5535,3.0748,-1.9707;5.3922,-.5685,-2.5566;4.4556,.7773,-1.8762;5.8428,.1135,-.9824;-6.3508,-.3666,-1.4126;-4.4731,2.6609,.9897;-6.4563,1.8281,-.2537; 0.5383953 0.1557709 0.1415344 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= 565 565 565 565 565 MxSgAt= 36 MxSgA2= 36. 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= 552 RedAO= T EigKep= 1.87D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 565 565 565 565 565 MxSgAt= 36 MxSgA2= 36. 1 -1.74761629e+00 5.52700059e-01 -2.27802406e+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 16 15 8 8 8 7 7 7 6 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 -0.002026142 -0.006054456 -0.013610312 0.002757419 0.002522924 0.000220077 0.010435517 0.004708933 0.000834057 0.002569310 0.005594296 0.004335795 0.001352183 -0.001776686 -0.005119811 -0.010927121 -0.000801718 0.000913682 0.006769104 -0.017096998 -0.000611204 0.008138786 0.013693336 -0.000244398 -0.003336515 -0.001800752 0.000208990 0.003586242 0.003080179 -0.000050599 -0.006381440 -0.011051020 0.002227880 0.005242820 0.006745639 0.009381591 -0.012823910 0.010245860 0.002052477 -0.001109373 0.004807172 0.003049257 0.003338843 -0.003250960 -0.003267623 -0.003892036 0.001815721 0.002639353 -0.000160056 -0.004363643 -0.002325662 0.002824586 -0.002910619 -0.000069185 0.001917937 -0.002712748 0.001924009 -0.004244748 -0.002780763 -0.000002411 -0.000152742 0.001340025 0.001340394 -0.000067897 0.001460778 -0.000475630 0.000271486 0.000579654 -0.001705022 -0.002904488 -0.001086575 -0.001560123 -0.000124778 -0.000572542 -0.000025821 0.000764032 0.000586591 0.000053112 0.000771610 0.000709834 0.000050511 -0.001492806 -0.002274441 0.000073331 0.000688042 0.000888813 -0.001374275 0.000776789 0.001286921 0.001597873 0.000970469 0.001524631 0.002057937 -0.001778515 -0.001213007 -0.000394399 0.000764875 -0.000186499 -0.002183047 -0.001195814 0.000439689 0.000779250 -0.000059639 -0.001300707 -0.000730693 -0.001262030 -0.000796864 0.000010639 0.017096998 0.004355099 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1596.78718810130 -1596.78718934407 -0.000001242771 -1596.78718931968 0.000000024396 -1596.78718936748 -0.000000047803 -1596.78718936797 -0.000000000487 -1596.78718936813 -0.000000000166 -1596.78718936821 -0.000000000073 -1596.78718936824 -0.000000000040 -1596.78718937 8 1.592205424144e+03 -7.543813247161e+03 2.462498698086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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) PT95883.900S 2024-01-15T16:17:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C 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 -0.080422 -0.168040 -0.182506 -0.159616 0.067248 0.164497 -0.014653 -0.289044 -0.418658 0.208022 -0.176623 -0.307075 0.029252 0.185044 0.362883 -0.486533 -0.492866 -0.462344 -0.463659 -0.110576 0.188081 0.207267 0.194734 0.200617 0.183150 0.160525 0.183322 0.166327 0.171003 0.162211 0.162595 0.157264 0.166505 0.165145 0.164606 0.162319 -0.00000 -88.81768 -77.21757 -19.18768 -19.16494 -19.16419 -14.42135 -14.35163 -14.32574 -10.30045 -10.25613 -10.23734 -10.23415 -10.23251 -10.19005 -10.18743 -10.18590 -10.18517 -10.18232 -10.16119 -10.16077 -7.90569 -6.69708 -5.87032 -5.86223 -5.86207 -4.85964 -4.85910 -4.85726 -1.13170 -1.09928 -1.06529 -1.04634 -0.93452 -0.88240 -0.84811 -0.79252 -0.76587 -0.76457 -0.75884 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1.00532 1.00954 1.01204 1.02240 1.03421 1.03568 1.04029 1.04783 1.05461 1.06041 1.07574 1.08329 1.08582 1.10865 1.11854 1.12764 1.13591 1.16498 1.17085 1.17942 1.18499 1.20699 1.21776 1.24594 1.24844 1.26014 1.26687 1.27936 1.28680 1.29676 1.31164 1.31378 1.33009 1.34669 1.36224 1.37145 1.38051 1.39315 1.40946 1.44214 1.46190 1.46741 1.48235 1.49384 1.49912 1.50383 1.51119 1.52062 1.54148 1.54737 1.55922 1.56001 1.56554 1.56921 1.57765 1.58499 1.59437 1.60579 1.60698 1.62496 1.63188 1.64127 1.64871 1.65027 1.65604 1.66919 1.67473 1.68302 1.68559 1.69644 1.72210 1.72943 1.74041 1.74599 1.75973 1.76748 1.77353 1.78160 1.78300 1.79414 1.80873 1.81697 1.82019 1.83447 1.84015 1.84621 1.85545 1.86741 1.87764 1.88171 1.90159 1.90475 1.92487 1.92800 1.93365 1.94901 1.96166 1.97238 1.97375 1.99607 2.00968 2.02036 2.02152 2.03320 2.04905 2.06250 2.07622 2.08100 2.10442 2.11977 2.13903 2.14646 2.17909 2.18796 2.21153 2.25726 2.25921 2.29177 2.29576 2.31619 2.32043 2.32310 2.33229 2.36785 2.38901 2.39552 2.40974 2.41178 2.43253 2.46091 2.47166 2.48812 2.49429 2.49841 2.50707 2.51055 2.51604 2.56945 2.57786 2.58245 2.58641 2.60538 2.62327 2.62669 2.63307 2.65769 2.65821 2.66790 2.67314 2.67354 2.68293 2.70256 2.71891 2.72021 2.72429 2.74523 2.76044 2.76759 2.77497 2.78120 2.79812 2.80655 2.81685 2.81803 2.82783 2.82952 2.84197 2.84348 2.84644 2.85550 2.87568 2.88801 2.90038 2.91171 2.91627 2.92550 2.92705 2.93205 2.94793 2.96181 2.97995 2.98536 3.05732 3.07890 3.08159 3.09762 3.12448 3.14531 3.15921 3.17514 3.21133 3.21749 3.27766 3.29436 3.32658 3.34918 3.36223 3.44303 3.46754 3.47422 3.49508 3.52142 3.58379 3.62211 3.65446 3.72638 3.80816 3.81210 3.81661 3.82063 3.82777 3.82892 3.83818 3.90365 3.94274 3.94800 3.98064 3.98761 4.02304 4.03400 4.04958 4.14627 4.16277 4.20733 4.22392 4.24366 4.49428 4.64422 4.80527 4.83969 5.02740 5.05120 5.08752 5.12671 5.12884 5.18267 5.20719 5.41942 5.43526 5.49884 5.74572 7.23261 7.99518 13.95239 13.98434 14.03981 17.36632 17.39248 17.50498 23.62458 23.84924 23.85397 23.87554 23.93153 23.95231 23.95613 23.97142 23.98748 24.06503 24.09124 24.18776 35.48218 35.54818 35.70095 49.89415 49.92204 49.94555 163.34841 189.19651 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 S P O O O N N N C 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 -0.098268 -0.091339 -0.183029 -0.202119 0.028796 0.168415 -0.023959 -0.289099 -0.447848 0.188678 -0.031878 -0.267335 0.039619 0.191828 0.372832 -0.484337 -0.480990 -0.622477 -0.481714 -0.115645 0.198749 0.197093 0.199773 0.205256 0.187330 0.162100 0.183510 0.169046 0.170419 0.163414 0.164354 0.160994 0.168912 0.167454 0.166918 0.164548 -0.00000 -2.00735165e+00 7.61934601e-01 -2.41818564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1022 1.9366 -6.1464 8.2196 -100.9240 -128.2014 -139.4526 1.4649 -11.5244 2.8085 21.9354 -5.3421 -16.5933 1.4649 -11.5244 2.8085 -59.2034 41.3617 -30.0741 -18.4413 -28.4243 -83.8024 4.0632 -6.3760 -13.4246 -13.4333 -6878.7241 -1895.6450 -1011.3527 -175.4082 -13.0679 28.9597 6.0348 -73.3268 0.9807 -1439.6132 -1506.7560 -469.5400 94.8548 -35.0040 -3.6831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1596.7871894 5.143E-9 5.152E-6 16.7074785,-4.1339158,-12.5735627,-1.1035645,7.8442769,2.4520249 C01 [X(C12H16N3O3P1S1)] -1.9438446 -0.8560854 2.4384858 0.000005002 -0.000001238 0.000005607 0.000014248 0.000005069 -0.000001171 0.000001347 -0.000008499 -0.000012626 0.000003434 0.000007196 0.000007192 -0.000013599 -0.000006702 -0.000001899 -0.000003299 0.000007201 0.000011460 0.000002275 0.000008272 -0.000008746 0.000002986 0.000000524 0.000012785 0.000011486 0.000007242 -0.000001575 -0.000001935 -0.000003196 0.000002764 -0.000002923 -0.000010554 -0.000000135 0.000006616 -0.000009662 -0.000000672 0.000000581 -0.000008559 -0.000019580 -0.000001530 -0.000000532 -0.000001264 -0.000001263 0.000001327 -0.000000736 -0.000002639 0.000006138 0.000000670 0.000000388 0.000000464 -0.000002015 -0.000007815 0.000009508 0.000002547 -0.000006242 0.000002122 -0.000005060 -0.000003319 0.000001889 -0.000000653 -0.000002865 0.000000305 0.000001467 -0.000001716 -0.000001765 0.000002112 0.000001008 -0.000000882 0.000000793 -0.000000578 -0.000000267 -0.000000693 0.000002686 0.000003114 -0.000002181 0.000000279 0.000004370 -0.000002107 0.000000067 -0.000000833 -0.000000683 -0.000001063 -0.000003566 0.000002217 -0.000000769 -0.000004211 0.000001399 -0.000001441 -0.000003104 0.000003051 0.000001613 -0.000002941 0.000003315 -0.000000372 -0.000003384 0.000004013 0.000002207 -0.000004427 0.000002947 -0.000000459 0.000004857 -0.000001718 -0.000001012 0.000001411 -0.000000278 -0.000001385 0.000003314 -0.000000547 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8986,-.6906,-2.4191;2.2147,.0506,-.6579;1.383,1.4434,-.3038;1.9308,-.8588,.6215;3.687,.5998,-.4401;-1.9685,1.0072,.072;-.7362,.4401,-.101;-.5694,2.698,-.0187;-3.1471,.2101,.1433;.0412,1.5003,-.1467;1.1795,-2.1193,.6429;4.1821,1.1072,.8559;-1.8397,2.3487,.1151;-4.236,.6523,.8959;-3.1945,-1.0017,-.5467;-5.3919,-.1239,.9379;-4.3513,-1.7742,-.4822;2.1392,-3.27,.839;5.1141,.0899,1.4715;-5.4533,-1.3378,.2537;.4801,-2.0142,1.472;.6139,-2.2115,-.2842;4.6933,2.0372,.6075;3.3329,1.3343,1.5017;-2.6786,3.0167,.2276;-4.1801,1.5794,1.4532;-2.3403,-1.3256,-1.1271;1.5724,-4.2046,.8949;2.8391,-3.3403,.0025;2.7052,-3.1546,1.7667;5.5244,.4958,2.4014;4.5842,-.8371,1.7007;5.9444,-.1326,.7966;-6.2398,.217,1.5211;-4.3916,-2.7161,-1.0174;-6.3527,-1.9414,.2967; Gaussian 16 GINC-HAMILTON11 APULGAR Optimization Triazophos CONF33 octanol EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8986,-.6906,-2.4191;2.2147,.0506,-.6579;1.383,1.4434,-.3038;1.9308,-.8588,.6215;3.687,.5998,-.4401;-1.9685,1.0072,.072;-.7362,.4401,-.101;-.5694,2.698,-.0187;-3.1471,.2101,.1433;.0412,1.5003,-.1467;1.1795,-2.1193,.6429;4.1821,1.1072,.8559;-1.8397,2.3487,.1151;-4.236,.6523,.8959;-3.1945,-1.0017,-.5467;-5.3919,-.1239,.9379;-4.3513,-1.7741,-.4822;2.1392,-3.27,.839;5.1141,.0899,1.4715;-5.4533,-1.3378,.2537;.4801,-2.0142,1.472;.6139,-2.2115,-.2842;4.6933,2.0372,.6075;3.3329,1.3343,1.5017;-2.6786,3.0167,.2276;-4.1801,1.5794,1.4532;-2.3403,-1.3256,-1.1271;1.5724,-4.2046,.8949;2.8391,-3.3403,.0025;2.7052,-3.1546,1.7667;5.5244,.4958,2.4014;4.5842,-.8371,1.7007;5.9444,-.1326,.7966;-6.2398,.217,1.5211;-4.3916,-2.7161,-1.0174;-6.3527,-1.9414,.2967; Optimization Triazophos CONF33 octanol 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 32 31 16 16 16 14 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF33/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9368 1.6604 1.5952 1.5864 1.3522 1.4676 1.4772 1.3675 1.4246 1.3484 1.3155 1.3504 1.3242 1.3956 1.3952 1.5111 1.0898 1.0899 1.5108 1.0899 1.0908 1.0782 1.393 1.0832 1.3925 1.0823 1.3948 1.0841 1.3951 1.0841 1.0945 1.0929 1.0929 1.0945 1.0921 1.0929 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 115.6688 118.8235 114.1304 102.595 98.3489 104.6198 123.8601 126.3318 123.3968 121.3203 109.3023 129.3522 101.6961 102.0885 119.6824 119.2949 121.0224 123.8154 119.8067 116.3769 109.3186 104.8819 109.0237 112.4752 112.0528 108.8004 109.4454 104.4986 109.2673 112.2144 112.2834 108.8163 110.5358 123.0524 126.4044 119.1559 120.5625 120.2752 119.1507 119.8854 120.9627 120.4398 119.3399 120.2133 120.4722 119.3432 120.1824 109.1502 110.881 111.0188 108.4097 108.358 108.9503 109.1312 110.9656 110.7382 108.5633 108.3811 108.9967 119.7497 120.1108 120.1391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 67.9031 -63.0525 -170.1613 -14.0613 114.957 -142.8009 -174.9001 62.0432 -43.3862 8.2961 -172.0925 107.545 -131.6372 -15.2556 105.6279 -134.0124 -17.6976 178.3996 0.0661 150.3982 -29.8112 -31.6359 148.1547 -0.1739 178.8937 -178.3327 0.7349 179.6859 0.0623 -179.8024 -0.1628 0.1946 -178.8343 178.8183 -2.1014 -0.9687 178.1117 -179.5744 0.0415 0.2133 179.8292 177.7398 -62.9009 58.3597 61.6646 -178.9761 -57.7155 -61.2838 58.0755 179.3361 176.6396 -63.7716 57.4148 61.1107 -179.3005 -58.1141 -61.8365 57.7523 178.9388 0.9984 -179.9658 -178.0847 0.9512 0.5214 179.982 -179.0902 0.3703 -0.2808 179.4975 -179.3082 0.4701 -0.4895 179.7322 -179.9455 0.2762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00265 0.00277 0.00296 0.00328 0.00540 0.00694 0.00807 0.01022 0.01700 0.01737 0.01839 0.02162 0.02294 0.02373 0.02449 0.02475 0.02705 0.02881 0.02918 0.04293 0.04310 0.04425 0.04432 0.04451 0.04459 0.04512 0.05296 0.06117 0.06197 0.06261 0.09296 0.09321 0.10604 0.10821 0.11369 0.11530 0.11606 0.11920 0.12183 0.12284 0.12321 0.12459 0.12477 0.12732 0.13030 0.13120 0.13719 0.14536 0.15040 0.16432 0.16517 0.17416 0.17811 0.18670 0.19013 0.19387 0.19801 0.21000 0.22594 0.23303 0.24144 0.24864 0.25257 0.25583 0.27353 0.27697 0.28162 0.30599 0.31487 0.31823 0.32194 0.33012 0.33444 0.33459 0.33486 0.33605 0.33799 0.33940 0.34260 0.34338 0.34990 0.35191 0.35626 0.35633 0.35854 0.36053 0.36260 0.36851 0.37506 0.37724 0.39571 0.41356 0.41706 0.43286 0.44171 0.46565 0.46957 0.49049 0.49952 0.51095 0.55930 Angle between quadratic step and forces= 69.85 degrees. 1 2 3 0.00117133 0.00000138 0.00000000 0.00000042 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D74 D75 3.66011 3.13762 3.01443 2.99782 2.55529 2.77327 2.79152 2.58421 2.69214 2.54810 2.48587 2.55194 2.50240 2.63722 2.63663 2.85553 2.05939 2.05967 2.85507 2.05960 2.06131 2.03759 2.63242 2.04699 2.63141 2.04525 2.63577 2.04859 2.63641 2.04865 2.06826 2.06534 2.06527 2.06823 2.06374 2.06519 2.04852 2.01880 2.07386 1.99195 1.79062 1.71651 1.82596 2.16177 2.20491 2.15368 2.11744 1.90768 2.25762 1.77493 1.78178 2.08885 2.08209 2.11224 2.16099 2.09102 2.03116 1.90797 1.83053 1.90282 1.96306 1.95569 1.89893 1.91018 1.82384 1.90707 1.95851 1.95971 1.89920 1.92921 2.14767 2.20617 2.07966 2.10421 2.09920 2.07957 2.09240 2.11120 2.10207 2.08287 2.09812 2.10264 2.08293 2.09758 1.90503 1.93524 1.93764 1.89211 1.89120 1.90154 1.90470 1.93671 1.93275 1.89479 1.89161 1.90235 2.09003 2.09633 2.09682 1.18513 -1.10047 -2.96988 -0.24542 2.00638 -2.49235 -3.05258 1.08286 -0.75723 0.14479 -3.00358 1.87701 -2.29750 -0.26626 1.84355 -2.33896 -0.30888 3.11366 0.00115 2.62494 -0.52030 -0.55215 2.58579 -0.00303 3.12228 -3.11249 0.01283 3.13611 0.00109 -3.13814 -0.00284 0.00340 -3.12125 3.12097 -0.03668 -0.01691 3.10864 -3.13416 0.00072 0.00372 3.13861 3.10214 -1.09783 1.01857 1.07625 -3.12372 -1.00732 -1.06960 1.01361 3.13001 3.08294 -1.11302 1.00208 1.06658 -3.12938 -1.01428 -1.07925 1.00797 3.12307 0.01742 -3.14100 -3.10816 0.01660 0.00910 3.14128 -3.12571 0.00646 -0.00490 3.13282 -3.12952 0.00820 -0.00854 3.13692 -3.14064 0.00482 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00006 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00006 0.00004 0.00005 0.00006 -0.00009 0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00122 0.00122 0.00117 0.00008 0.00007 0.00011 0.00008 0.00006 0.00009 -0.00244 -0.00238 -0.00076 -0.00075 -0.00080 -0.00016 -0.00014 -0.00017 0.00021 0.00014 0.00002 0.00008 0.00010 0.00017 -0.00017 -0.00003 -0.00025 -0.00011 -0.00001 -0.00006 -0.00008 -0.00003 0.00012 -0.00003 0.00008 0.00008 0.00001 0.00001 -0.00007 -0.00004 -0.00000 0.00003 0.00005 0.00002 0.00004 0.00008 0.00005 0.00007 0.00008 0.00005 0.00007 -0.00003 -0.00005 -0.00001 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00006 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00006 0.00004 0.00005 0.00006 -0.00009 0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00122 0.00122 0.00117 0.00008 0.00007 0.00011 0.00008 0.00006 0.00009 -0.00244 -0.00238 -0.00076 -0.00075 -0.00080 -0.00016 -0.00014 -0.00017 0.00021 0.00014 0.00002 0.00008 0.00010 0.00017 -0.00017 -0.00003 -0.00025 -0.00011 -0.00001 -0.00006 -0.00008 -0.00003 0.00012 -0.00003 0.00008 0.00008 0.00001 0.00001 -0.00007 -0.00004 -0.00000 0.00003 0.00005 0.00002 0.00004 0.00008 0.00005 0.00007 0.00008 0.00005 0.00007 -0.00003 -0.00005 -0.00001 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 3.66008 3.13760 3.01446 2.99778 2.55529 2.77334 2.79151 2.58422 2.69212 2.54808 2.48585 2.55195 2.50240 2.63723 2.63664 2.85551 2.05939 2.05966 2.85506 2.05960 2.06131 2.03759 2.63242 2.04700 2.63141 2.04526 2.63578 2.04859 2.63642 2.04865 2.06826 2.06534 2.06528 2.06824 2.06374 2.06520 2.04852 2.01883 2.07388 1.99188 1.79056 1.71655 1.82601 2.16183 2.20481 2.15371 2.11741 1.90768 2.25766 1.77494 1.78178 2.08886 2.08210 2.11222 2.16100 2.09101 2.03116 1.90802 1.83048 1.90281 1.96307 1.95571 1.89891 1.91021 1.82385 1.90705 1.95852 1.95972 1.89918 1.92922 2.14768 2.20616 2.07968 2.10421 2.09918 2.07958 2.09240 2.11118 2.10207 2.08287 2.09812 2.10264 2.08292 2.09758 1.90504 1.93526 1.93767 1.89206 1.89119 1.90153 1.90470 1.93674 1.93277 1.89476 1.89158 1.90235 2.09002 2.09633 2.09682 1.18635 -1.09925 -2.96871 -0.24534 2.00645 -2.49223 -3.05251 1.08291 -0.75714 0.14236 -3.00597 1.87626 -2.29825 -0.26706 1.84339 -2.33910 -0.30905 3.11387 0.00129 2.62496 -0.52022 -0.55205 2.58596 -0.00321 3.12226 -3.11274 0.01272 3.13610 0.00102 -3.13823 -0.00288 0.00352 -3.12127 3.12104 -0.03660 -0.01690 3.10865 -3.13424 0.00068 0.00372 3.13864 3.10220 -1.09781 1.01861 1.07633 -3.12367 -1.00725 -1.06952 1.01366 3.13008 3.08291 -1.11308 1.00206 1.06653 -3.12946 -1.01432 -1.07928 1.00791 3.12305 0.01742 -3.14101 -3.10817 0.01659 0.00909 3.14128 -3.12576 0.00643 -0.00491 3.13281 -3.12952 0.00820 -0.00852 3.13694 -3.14063 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004202 0.001171 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.672389e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1892.3598020234 36 36 36 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 -0.0350371232 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.936849 0.000000 3.048636 1.660356 0.000000 3.045493 1.595169 2.540949 0.000000 2.963143 1.586380 2.457293 2.517658 0.000000 4.903305 4.352799 3.400618 4.357598 5.693188 0.000000 3.687030 3.028130 2.353451 3.053242 4.439005 1.367504 0.000000 4.830719 3.894678 2.338262 4.394538 4.764119 2.196457 2.265516 0.000000 5.730254 5.423655 4.716231 5.211186 6.869965 1.424619 2.434134 3.586118 0.000000 3.662496 2.662152 1.352200 3.118728 3.766780 2.080834 1.315466 1.350429 3.451660 0.000000 3.454608 2.733528 3.691919 1.467553 3.854036 4.473345 3.282371 5.167464 4.939143 3.875683 0.000000 4.378638 2.697876 3.048388 2.998071 1.477208 6.201145 5.054719 5.086481 7.418189 4.278642 4.412617 0.000000 5.443778 4.724103 3.373619 4.976128 5.823336 1.348395 2.215236 1.324210 2.506751 2.079950 5.418267 6.192928 0.000000 7.101055 6.662366 5.799837 6.355146 8.034936 2.438467 3.645154 4.297066 1.395554 4.483327 6.088758 8.430430 3.038008 0.000000 5.435249 5.511724 5.195284 5.258728 7.066160 2.433398 2.884563 4.566984 1.395246 4.109708 4.668662 7.799287 3.674045 2.429257 0.000000 8.046247 7.774176 7.063872 7.366344 9.211347 3.707971 4.803474 5.668740 2.404636 5.773504 6.874056 9.653207 4.405569 1.393016 2.793438 0.000000 6.632204 6.817084 6.577723 6.443673 8.381567 3.704133 4.256420 5.875137 2.403846 5.488942 5.654626 9.105558 4.864437 2.792842 1.392481 2.413088 0.000000 4.162458 3.643143 4.908479 2.429881 4.359674 5.979544 4.787047 6.609716 6.367017 5.303641 1.511079 4.830502 6.922794 7.485262 5.959280 8.162396 6.790326 0.000000 5.107402 3.597519 4.347933 3.428630 2.439420 7.277570 6.068045 6.428473 8.368127 5.508382 4.587765 1.510840 7.436250 9.384615 8.619582 10.521737 9.842992 4.531967 0.000000 7.849360 7.845802 7.401408 7.408768 9.369083 4.204248 5.053488 6.341433 2.779685 6.197138 6.690020 9.958979 5.164054 2.419642 2.419866 1.394789 1.395130 7.856259 10.732686 0.000000 4.348001 3.436400 3.990467 2.040302 4.557749 4.133373 3.158749 5.052590 4.457555 3.894235 1.089782 4.881353 5.124287 5.448270 4.313187 6.191914 5.217207 2.174864 5.089269 6.094863 0.000000 2.919161 2.796329 3.734992 2.093901 4.167911 4.141959 2.981202 5.057087 4.493556 3.758288 1.089929 5.004574 5.193812 5.754578 4.004585 6.474712 4.988351 2.169804 5.350720 6.153343 1.772329 0.000000 4.940836 3.419226 3.484417 4.002293 2.043565 6.762212 5.703702 5.340911 8.063861 4.743351 5.442817 1.089894 6.558986 9.040647 8.531389 10.319495 9.875142 5.894333 2.171548 10.699034 5.908663 5.957188 0.000000 4.640091 2.749893 2.659646 2.747737 2.106037 5.500495 4.463791 4.404442 6.715569 3.685103 4.159509 1.090799 5.450454 7.623594 7.229054 8.863761 8.523159 4.802426 2.173085 9.267896 4.399022 4.811946 1.773303 0.000000 6.457561 5.790197 4.388031 6.035059 6.841631 2.136988 3.243436 2.147305 2.846719 3.136391 6.437107 7.149143 1.078246 2.909040 4.124707 4.210711 5.123869 7.943993 8.416656 5.163454 6.069324 6.199780 7.446437 6.371174 0.000000 7.556381 6.905648 5.835629 6.631785 8.150800 2.669575 3.946446 4.056465 2.158301 4.515058 6.562241 8.396824 2.803564 1.083221 3.410776 2.152984 3.875784 7.989193 9.412851 3.401467 5.884954 6.353963 8.925427 7.517152 2.413003 0.000000 4.476658 4.781425 4.712522 4.638759 6.364501 2.649101 2.596847 4.533596 2.150100 3.823377 4.018970 7.238246 3.910748 3.405543 1.082301 3.875640 2.158961 5.264170 8.020213 3.405491 3.896739 3.197317 7.986774 6.794857 4.561249 4.299067 0.000000 4.841207 4.574987 5.776869 3.376007 5.416255 6.354332 5.281537 7.284744 6.505963 5.997960 2.136891 5.918406 7.429432 7.571384 5.921155 8.071897 6.549288 1.094474 5.596277 7.615089 2.514716 2.506232 6.984449 5.843506 8.406162 8.176667 5.261782 0.000000 3.710765 3.510601 5.009735 2.714024 4.054531 6.482151 5.204314 6.933927 6.961267 5.593042 2.157578 4.723609 7.366748 8.172818 6.494223 8.886497 7.374891 1.092930 4.370294 8.534427 3.079395 2.511511 5.720269 4.933880 8.420655 8.693544 5.671084 1.774233 0.000000 4.923718 4.048775 5.213114 2.679869 4.464214 6.483519 5.315410 6.940001 6.943049 5.694427 2.159270 4.601520 7.326041 7.964327 6.692801 8.685385 7.533741 1.092896 4.051707 8.494177 2.517596 3.077169 5.678994 4.540294 8.333050 8.361657 6.097258 1.773629 1.778964 0.000000 6.147490 4.528960 5.036596 4.232802 3.385402 7.863300 6.742432 6.916759 8.965253 6.129262 5.367379 2.136428 7.930408 9.877054 9.324875 11.031446 10.535514 5.299235 1.094460 11.335107 5.710388 6.217288 2.506954 2.513067 8.852718 9.810806 8.810287 6.323075 5.261267 4.655738 0.000000 4.920103 3.459145 4.412078 2.864524 2.729999 6.999432 5.760571 6.481764 7.955817 5.432833 3.788757 2.157780 7.343753 8.981160 8.098534 10.030645 9.245859 3.555223 1.092082 10.153601 4.275649 4.646716 3.077139 2.514058 8.352892 9.094751 7.495585 4.589134 3.492172 2.984227 1.775246 0.000000 5.198151 4.007427 4.949785 4.082472 2.676117 8.027300 6.764878 7.148870 9.121338 6.197073 5.164724 2.155524 8.198383 10.211021 9.277862 11.337190 10.503826 4.932007 1.092853 11.474049 5.818480 5.822696 2.511717 3.077156 9.197707 10.289208 8.588332 5.975382 4.534626 4.534960 1.773839 1.778753 0.000000 9.087446 8.732330 7.933548 8.290064 10.125839 4.579080 5.741978 6.377987 3.385719 6.624113 7.827859 10.480934 5.087366 2.143730 3.877479 1.084067 3.397726 9.101130 11.354669 2.154627 7.080807 7.491988 11.121155 9.637618 4.710962 2.470375 4.959675 8.998464 9.868443 9.562469 11.800368 10.876651 12.210660 0.000000 6.755272 7.171279 7.152388 6.790347 8.751672 4.573944 4.915633 6.702139 3.385028 6.179473 5.843835 9.572632 5.783330 3.876935 2.143313 3.397521 1.084099 6.812023 10.218909 2.154634 5.515779 5.084046 10.381222 9.078482 6.111409 4.959843 2.480621 6.437530 7.328904 7.635992 10.969582 9.564719 10.807291 4.296838 0.000000 8.776272 8.847555 8.465134 8.360257 10.382431 5.288273 6.113490 7.420888 3.863717 7.274873 7.542241 10.981268 6.229377 3.401008 3.401251 2.153513 2.154120 8.612196 11.704391 1.084032 6.933535 6.995972 11.744786 10.295238 6.171448 4.295811 4.301803 8.263537 9.302235 9.256235 12.305896 11.081780 12.439413 2.484155 2.484463 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8666,.7362,2.3075;2.1494,-.0571,.5633;1.3232,-1.4675,.2722;1.8276,.8093,-.7369;3.6215,-.5997,.3286;-2.0401,-1.0731,-.0391;-.8096,-.49,.0875;-.6232,-2.7477,.0716;-3.2276,-.2891,-.1078;-.0213,-1.5413,.1481;1.0639,2.0617,-.7801;4.0916,-1.1431,-.9621;-1.8995,-2.4141,-.0434;-4.3291,-.7643,-.8208;-3.2708,.9433,.545;-5.4931,-.0001,-.8601;-4.4361,1.703,.4833;2.0077,3.2142,-1.0341;4.9994,-.1373,-1.6306;-5.5504,1.2341,-.2128;.3467,1.9245,-1.5891;.5189,2.178,.1566;4.6173,-2.0603,-.6968;3.23,-1.3978,-1.5807;-2.7343,-3.0927,-.1156;-4.2772,-1.7079,-1.3502;-2.4066,1.2927,1.095;1.4309,4.1415,-1.106;2.726,3.3169,-.2167;2.5535,3.0748,-1.9707;5.3922,-.5685,-2.5566;4.4556,.7773,-1.8762;5.8428,.1135,-.9824;-6.3508,-.3666,-1.4126;-4.4731,2.6609,.9897;-6.4563,1.8281,-.2537; 0.5383953 0.1557709 0.1415344 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= 552 RedAO= T EigKep= 1.87D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78718936834 -1596.78718937 1 1.592205423727e+03 -7.543813245983e+03 2.462498697324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11163 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= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 2.32D+02 7.19D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 4.66D+01 1.20D+00. 108 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 4.30D-01 4.98D-02. 108 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 2.13D-03 3.63D-03. 108 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 6.33D-06 1.90D-04. 95 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 1.34D-08 9.04D-06. 36 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 1.94D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 2.41D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 674 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.314 -27.065 291.661 15.874 25.085 235.725 346.419 -31.810 331.595 18.703 38.264 274.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44504.900S 2024-01-15T16:48:38.000 -88.81768 -77.21757 -19.18768 -19.16494 -19.16419 -14.42135 -14.35163 -14.32574 -10.30045 -10.25613 -10.23734 -10.23415 -10.23251 -10.19005 -10.18743 -10.18590 -10.18517 -10.18232 -10.16119 -10.16077 -7.90569 -6.69708 -5.87032 -5.86223 -5.86207 -4.85964 -4.85910 -4.85726 -1.13170 -1.09928 -1.06529 -1.04634 -0.93452 -0.88240 -0.84811 -0.79252 -0.76587 -0.76457 -0.75884 -0.73597 -0.68202 -0.66744 -0.64739 -0.63597 -0.61953 -0.61248 -0.57892 -0.56162 -0.54104 -0.53185 -0.50844 -0.50124 -0.49337 -0.47925 -0.47720 -0.46565 -0.45397 -0.44884 -0.44095 -0.43469 -0.42571 -0.41942 -0.40706 -0.39894 -0.39119 -0.38442 -0.38197 -0.37568 -0.36970 -0.36635 -0.35394 -0.34766 -0.34088 -0.34004 -0.32340 -0.31415 -0.30888 -0.28809 -0.27049 -0.25964 -0.25857 -0.24534 -0.04600 -0.02739 -0.00207 0.00433 0.00847 0.01302 0.01784 0.02355 0.02770 0.02886 0.03007 0.03310 0.04026 0.04292 0.04652 0.04943 0.05111 0.05431 0.05690 0.06012 0.06321 0.06646 0.07088 0.07569 0.07984 0.08158 0.08340 0.08643 0.09086 0.09668 0.09745 0.10322 0.10833 0.10963 0.11238 0.11480 0.11949 0.12158 0.12423 0.12790 0.13082 0.13740 0.14067 0.14224 0.14534 0.14886 0.15060 0.15340 0.15676 0.16334 0.16563 0.16644 0.17197 0.17501 0.18092 0.18160 0.18643 0.18902 0.19410 0.19847 0.19987 0.20116 0.20377 0.20585 0.21002 0.21143 0.21592 0.21791 0.22308 0.22574 0.22743 0.22764 0.23251 0.23422 0.23494 0.23769 0.24274 0.24542 0.24956 0.25283 0.25449 0.25864 0.26257 0.26584 0.26932 0.27177 0.27451 0.28244 0.28425 0.28506 0.28761 0.29233 0.29636 0.30109 0.30909 0.31437 0.32006 0.32150 0.32667 0.33004 0.33378 0.33726 0.34496 0.34984 0.35144 0.35330 0.35695 0.36057 0.36330 0.36920 0.37882 0.38044 0.38188 0.39372 0.39787 0.40669 0.40840 0.41491 0.42321 0.43061 0.43559 0.44180 0.44866 0.45018 0.45909 0.46735 0.47959 0.48945 0.50294 0.51779 0.52297 0.52683 0.53788 0.53974 0.54406 0.54901 0.55569 0.56034 0.56589 0.57207 0.58011 0.58465 0.58740 0.58910 0.60013 0.61528 0.61677 0.62174 0.62733 0.63216 0.64584 0.64920 0.65370 0.66719 0.66951 0.67604 0.67926 0.68475 0.68964 0.69900 0.70393 0.71086 0.71463 0.71825 0.72356 0.72622 0.73057 0.73292 0.75127 0.75278 0.75686 0.76032 0.77092 0.78326 0.79374 0.80680 0.81046 0.82022 0.82760 0.82979 0.83544 0.85057 0.85384 0.85993 0.86729 0.87563 0.88281 0.89327 0.89617 0.90127 0.90755 0.91501 0.92046 0.93111 0.93942 0.94424 0.95150 0.95525 0.97057 0.98695 0.99164 1.00532 1.00954 1.01204 1.02240 1.03421 1.03568 1.04029 1.04783 1.05461 1.06041 1.07574 1.08329 1.08582 1.10865 1.11854 1.12764 1.13591 1.16498 1.17085 1.17942 1.18499 1.20699 1.21776 1.24594 1.24844 1.26014 1.26687 1.27936 1.28680 1.29676 1.31164 1.31378 1.33009 1.34669 1.36224 1.37145 1.38051 1.39315 1.40946 1.44214 1.46190 1.46741 1.48235 1.49384 1.49912 1.50383 1.51119 1.52062 1.54148 1.54737 1.55922 1.56001 1.56554 1.56921 1.57765 1.58499 1.59437 1.60579 1.60698 1.62496 1.63188 1.64127 1.64871 1.65027 1.65604 1.66919 1.67473 1.68302 1.68559 1.69644 1.72210 1.72943 1.74041 1.74599 1.75973 1.76748 1.77353 1.78160 1.78300 1.79414 1.80873 1.81697 1.82019 1.83447 1.84015 1.84621 1.85545 1.86741 1.87764 1.88171 1.90159 1.90475 1.92487 1.92800 1.93365 1.94901 1.96166 1.97238 1.97375 1.99607 2.00968 2.02036 2.02152 2.03320 2.04905 2.06250 2.07622 2.08100 2.10442 2.11977 2.13903 2.14646 2.17909 2.18796 2.21153 2.25726 2.25921 2.29177 2.29576 2.31619 2.32043 2.32310 2.33229 2.36785 2.38901 2.39552 2.40974 2.41178 2.43253 2.46091 2.47166 2.48812 2.49429 2.49841 2.50707 2.51055 2.51604 2.56945 2.57786 2.58245 2.58641 2.60538 2.62327 2.62669 2.63307 2.65769 2.65821 2.66790 2.67314 2.67354 2.68293 2.70256 2.71891 2.72021 2.72429 2.74523 2.76044 2.76759 2.77497 2.78120 2.79812 2.80655 2.81685 2.81803 2.82783 2.82952 2.84197 2.84348 2.84644 2.85550 2.87568 2.88801 2.90038 2.91171 2.91627 2.92550 2.92705 2.93205 2.94793 2.96181 2.97995 2.98536 3.05732 3.07890 3.08159 3.09762 3.12448 3.14531 3.15921 3.17514 3.21133 3.21749 3.27766 3.29436 3.32658 3.34918 3.36223 3.44303 3.46754 3.47422 3.49508 3.52142 3.58379 3.62211 3.65446 3.72638 3.80816 3.81210 3.81661 3.82063 3.82777 3.82892 3.83818 3.90365 3.94274 3.94800 3.98064 3.98761 4.02304 4.03400 4.04958 4.14627 4.16277 4.20733 4.22392 4.24366 4.49428 4.64422 4.80527 4.83969 5.02740 5.05120 5.08752 5.12671 5.12884 5.18267 5.20719 5.41942 5.43526 5.49884 5.74572 7.23261 7.99518 13.95239 13.98434 14.03981 17.36632 17.39248 17.50498 23.62458 23.84924 23.85397 23.87554 23.93153 23.95231 23.95613 23.97142 23.98748 24.06503 24.09124 24.18776 35.48218 35.54818 35.70095 49.89415 49.92204 49.94555 163.34841 189.19651 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 S P O O O N N N C 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 -0.098268 -0.091339 -0.183029 -0.202119 0.028796 0.168415 -0.023959 -0.289099 -0.447848 0.188678 -0.031878 -0.267335 0.039618 0.191828 0.372832 -0.484337 -0.480990 -0.622477 -0.481714 -0.115645 0.198749 0.197093 0.199773 0.205256 0.187330 0.162100 0.183510 0.169046 0.170419 0.163414 0.164354 0.160994 0.168912 0.167454 0.166918 0.164548 -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 20 S P O O O N N N C C C C C C C C C C C C -0.098268 -0.091339 -0.183029 -0.202119 0.028796 0.168415 -0.023959 -0.289099 -0.447848 0.188678 0.363964 0.137695 0.226948 0.353927 0.556342 -0.316883 -0.314072 -0.119598 0.012546 0.048903 -0.00000 -2.00735120e+00 7.61934636e-01 -2.41818609e+00 3.33313785e+02 -2.70653942e+01 2.91660948e+02 1.58741417e+01 2.50845405e+01 2.35724522e+02 -7.4273 -0.0024 -0.0021 0.0014 2.1026 11.9208 24.5692 27.2034 34.6590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0249 27.1767 34.5991 43.9313 52.9717 56.4887 67.9557 76.5588 101.6604 135.0195 140.4683 178.8311 212.7210 219.9335 252.7134 257.9850 280.3049 304.0622 335.8245 353.2759 379.9649 396.3497 417.7580 432.7193 443.6710 452.5404 470.6299 528.2494 614.4988 625.8341 649.7133 675.4709 703.3508 716.3509 756.2705 766.3855 771.1070 773.3582 819.5605 823.5319 849.1320 852.8592 883.3546 934.8164 954.1292 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15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.1854609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF33/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triazophos CONF33 octanol 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 32 31 16 16 16 14 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1892.3598020234 36 36 36 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 -0.0350371232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936849 0.000000 3.048636 1.660356 0.000000 3.045493 1.595169 2.540949 0.000000 2.963143 1.586380 2.457293 2.517658 0.000000 4.903305 4.352799 3.400618 4.357598 5.693188 0.000000 3.687030 3.028130 2.353451 3.053242 4.439005 1.367504 0.000000 4.830719 3.894678 2.338262 4.394538 4.764119 2.196457 2.265516 0.000000 5.730254 5.423655 4.716231 5.211186 6.869965 1.424619 2.434134 3.586118 0.000000 3.662496 2.662152 1.352200 3.118728 3.766780 2.080834 1.315466 1.350429 3.451660 0.000000 3.454608 2.733528 3.691919 1.467553 3.854036 4.473345 3.282371 5.167464 4.939143 3.875683 0.000000 4.378638 2.697876 3.048388 2.998071 1.477208 6.201145 5.054719 5.086481 7.418189 4.278642 4.412617 0.000000 5.443778 4.724103 3.373619 4.976128 5.823336 1.348395 2.215236 1.324210 2.506751 2.079950 5.418267 6.192928 0.000000 7.101055 6.662366 5.799837 6.355146 8.034936 2.438467 3.645154 4.297066 1.395554 4.483327 6.088758 8.430430 3.038008 0.000000 5.435249 5.511724 5.195284 5.258728 7.066160 2.433398 2.884563 4.566984 1.395246 4.109708 4.668662 7.799287 3.674045 2.429257 0.000000 8.046247 7.774176 7.063872 7.366344 9.211347 3.707971 4.803474 5.668740 2.404636 5.773504 6.874056 9.653207 4.405569 1.393016 2.793438 0.000000 6.632204 6.817084 6.577723 6.443673 8.381567 3.704133 4.256420 5.875137 2.403846 5.488942 5.654626 9.105558 4.864437 2.792842 1.392481 2.413088 0.000000 4.162458 3.643143 4.908479 2.429881 4.359674 5.979544 4.787047 6.609716 6.367017 5.303641 1.511079 4.830502 6.922794 7.485262 5.959280 8.162396 6.790326 0.000000 5.107402 3.597519 4.347933 3.428630 2.439420 7.277570 6.068045 6.428473 8.368127 5.508382 4.587765 1.510840 7.436250 9.384615 8.619582 10.521737 9.842992 4.531967 0.000000 7.849360 7.845802 7.401408 7.408768 9.369083 4.204248 5.053488 6.341433 2.779685 6.197138 6.690020 9.958979 5.164054 2.419642 2.419866 1.394789 1.395130 7.856259 10.732686 0.000000 4.348001 3.436400 3.990467 2.040302 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1.092853 11.474049 5.818480 5.822696 2.511717 3.077156 9.197707 10.289208 8.588332 5.975382 4.534626 4.534960 1.773839 1.778753 0.000000 9.087446 8.732330 7.933548 8.290064 10.125839 4.579080 5.741978 6.377987 3.385719 6.624113 7.827859 10.480934 5.087366 2.143730 3.877479 1.084067 3.397726 9.101130 11.354669 2.154627 7.080807 7.491988 11.121155 9.637618 4.710962 2.470375 4.959675 8.998464 9.868443 9.562469 11.800368 10.876651 12.210660 0.000000 6.755272 7.171279 7.152388 6.790347 8.751672 4.573944 4.915633 6.702139 3.385028 6.179473 5.843835 9.572632 5.783330 3.876935 2.143313 3.397521 1.084099 6.812023 10.218909 2.154634 5.515779 5.084046 10.381222 9.078482 6.111409 4.959843 2.480621 6.437530 7.328904 7.635992 10.969582 9.564719 10.807291 4.296838 0.000000 8.776272 8.847555 8.465134 8.360257 10.382431 5.288273 6.113490 7.420888 3.863717 7.274873 7.542241 10.981268 6.229377 3.401008 3.401251 2.153513 2.154120 8.612196 11.704391 1.084032 6.933535 6.995972 11.744786 10.295238 6.171448 4.295811 4.301803 8.263537 9.302235 9.256235 12.305896 11.081780 12.439413 2.484155 2.484463 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8666,.7362,2.3075;2.1494,-.0571,.5633;1.3232,-1.4675,.2722;1.8276,.8093,-.7369;3.6215,-.5997,.3286;-2.0401,-1.0731,-.0391;-.8096,-.49,.0875;-.6232,-2.7477,.0716;-3.2276,-.2891,-.1078;-.0213,-1.5413,.1481;1.0639,2.0617,-.7801;4.0916,-1.1431,-.9621;-1.8995,-2.4141,-.0434;-4.3291,-.7643,-.8208;-3.2708,.9433,.545;-5.4931,-.0001,-.8601;-4.4361,1.703,.4833;2.0077,3.2142,-1.0341;4.9994,-.1373,-1.6306;-5.5504,1.2341,-.2128;.3467,1.9245,-1.5891;.5189,2.178,.1566;4.6173,-2.0603,-.6968;3.23,-1.3978,-1.5807;-2.7343,-3.0927,-.1156;-4.2772,-1.7079,-1.3502;-2.4066,1.2927,1.095;1.4309,4.1415,-1.106;2.726,3.3169,-.2167;2.5535,3.0748,-1.9707;5.3922,-.5685,-2.5566;4.4556,.7773,-1.8762;5.8428,.1135,-.9824;-6.3508,-.3666,-1.4126;-4.4731,2.6609,.9897;-6.4563,1.8281,-.2537; 0.5383953 0.1557709 0.1415344 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= 552 RedAO= T EigKep= 1.87D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78718936830 -1596.78718937 1 1.592205424631e+03 -7.543813245901e+03 2.462498696339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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. PT523.900S 2024-01-15T16:49:03.000 -88.81768 -77.21757 -19.18768 -19.16494 -19.16419 -14.42135 -14.35163 -14.32574 -10.30045 -10.25613 -10.23734 -10.23415 -10.23251 -10.19005 -10.18743 -10.18590 -10.18517 -10.18232 -10.16119 -10.16077 -7.90569 -6.69708 -5.87032 -5.86223 -5.86207 -4.85964 -4.85910 -4.85726 -1.13170 -1.09928 -1.06529 -1.04634 -0.93452 -0.88240 -0.84811 -0.79252 -0.76587 -0.76457 -0.75884 -0.73597 -0.68202 -0.66744 -0.64739 -0.63597 -0.61953 -0.61248 -0.57892 -0.56162 -0.54104 -0.53185 -0.50844 -0.50124 -0.49337 -0.47925 -0.47720 -0.46565 -0.45397 -0.44884 -0.44095 -0.43469 -0.42571 -0.41942 -0.40706 -0.39894 -0.39119 -0.38442 -0.38197 -0.37568 -0.36970 -0.36635 -0.35394 -0.34766 -0.34088 -0.34004 -0.32340 -0.31415 -0.30888 -0.28809 -0.27049 -0.25964 -0.25857 -0.24534 -0.04600 -0.02739 -0.00207 0.00433 0.00847 0.01302 0.01784 0.02355 0.02770 0.02886 0.03007 0.03310 0.04026 0.04292 0.04652 0.04943 0.05111 0.05431 0.05690 0.06012 0.06321 0.06646 0.07088 0.07569 0.07984 0.08158 0.08340 0.08643 0.09086 0.09668 0.09745 0.10322 0.10833 0.10963 0.11238 0.11480 0.11949 0.12158 0.12423 0.12790 0.13082 0.13740 0.14067 0.14224 0.14534 0.14886 0.15060 0.15340 0.15676 0.16334 0.16563 0.16644 0.17197 0.17501 0.18092 0.18160 0.18643 0.18902 0.19410 0.19847 0.19987 0.20116 0.20377 0.20585 0.21002 0.21143 0.21592 0.21791 0.22308 0.22574 0.22743 0.22764 0.23251 0.23422 0.23494 0.23769 0.24274 0.24542 0.24956 0.25283 0.25449 0.25864 0.26257 0.26584 0.26932 0.27177 0.27451 0.28244 0.28425 0.28506 0.28761 0.29233 0.29636 0.30109 0.30909 0.31437 0.32006 0.32150 0.32667 0.33004 0.33378 0.33726 0.34496 0.34984 0.35144 0.35330 0.35695 0.36057 0.36330 0.36920 0.37882 0.38044 0.38188 0.39372 0.39787 0.40669 0.40840 0.41491 0.42321 0.43061 0.43559 0.44180 0.44866 0.45018 0.45909 0.46735 0.47959 0.48945 0.50294 0.51779 0.52297 0.52683 0.53788 0.53974 0.54406 0.54901 0.55569 0.56034 0.56589 0.57207 0.58011 0.58465 0.58740 0.58910 0.60013 0.61528 0.61677 0.62174 0.62733 0.63216 0.64584 0.64920 0.65370 0.66719 0.66951 0.67604 0.67926 0.68475 0.68964 0.69900 0.70393 0.71086 0.71463 0.71825 0.72356 0.72622 0.73057 0.73292 0.75127 0.75278 0.75686 0.76032 0.77092 0.78326 0.79374 0.80680 0.81046 0.82022 0.82760 0.82979 0.83544 0.85057 0.85384 0.85993 0.86729 0.87563 0.88281 0.89327 0.89617 0.90127 0.90755 0.91501 0.92046 0.93111 0.93942 0.94424 0.95150 0.95525 0.97057 0.98695 0.99164 1.00532 1.00954 1.01204 1.02240 1.03421 1.03568 1.04029 1.04783 1.05461 1.06041 1.07574 1.08329 1.08582 1.10865 1.11854 1.12764 1.13591 1.16498 1.17085 1.17942 1.18499 1.20699 1.21776 1.24594 1.24844 1.26014 1.26687 1.27936 1.28680 1.29676 1.31164 1.31378 1.33009 1.34669 1.36224 1.37145 1.38051 1.39315 1.40946 1.44214 1.46190 1.46741 1.48235 1.49384 1.49912 1.50383 1.51119 1.52062 1.54148 1.54737 1.55922 1.56001 1.56554 1.56921 1.57765 1.58499 1.59437 1.60579 1.60698 1.62496 1.63188 1.64127 1.64871 1.65027 1.65604 1.66919 1.67473 1.68302 1.68559 1.69644 1.72210 1.72943 1.74041 1.74599 1.75973 1.76748 1.77353 1.78160 1.78300 1.79414 1.80873 1.81697 1.82019 1.83447 1.84015 1.84621 1.85545 1.86741 1.87764 1.88171 1.90159 1.90475 1.92487 1.92800 1.93365 1.94901 1.96166 1.97238 1.97375 1.99607 2.00968 2.02036 2.02152 2.03320 2.04905 2.06250 2.07622 2.08100 2.10442 2.11977 2.13903 2.14646 2.17909 2.18796 2.21153 2.25726 2.25921 2.29177 2.29576 2.31619 2.32043 2.32310 2.33229 2.36785 2.38901 2.39552 2.40974 2.41178 2.43253 2.46091 2.47166 2.48812 2.49429 2.49841 2.50707 2.51055 2.51604 2.56945 2.57786 2.58245 2.58641 2.60538 2.62327 2.62669 2.63307 2.65769 2.65821 2.66790 2.67314 2.67354 2.68293 2.70256 2.71891 2.72021 2.72429 2.74523 2.76044 2.76759 2.77497 2.78120 2.79812 2.80655 2.81685 2.81803 2.82783 2.82952 2.84197 2.84348 2.84644 2.85550 2.87568 2.88801 2.90038 2.91171 2.91627 2.92550 2.92705 2.93205 2.94793 2.96181 2.97995 2.98536 3.05732 3.07890 3.08159 3.09762 3.12448 3.14531 3.15921 3.17514 3.21133 3.21749 3.27766 3.29436 3.32658 3.34918 3.36223 3.44303 3.46754 3.47422 3.49508 3.52142 3.58379 3.62211 3.65446 3.72638 3.80816 3.81210 3.81661 3.82063 3.82777 3.82892 3.83818 3.90365 3.94274 3.94800 3.98064 3.98761 4.02304 4.03400 4.04958 4.14627 4.16277 4.20733 4.22392 4.24366 4.49428 4.64422 4.80527 4.83969 5.02740 5.05120 5.08752 5.12671 5.12884 5.18267 5.20719 5.41942 5.43526 5.49884 5.74572 7.23261 7.99518 13.95239 13.98434 14.03981 17.36632 17.39248 17.50498 23.62458 23.84924 23.85397 23.87554 23.93153 23.95231 23.95613 23.97142 23.98748 24.06503 24.09124 24.18776 35.48218 35.54818 35.70094 49.89415 49.92204 49.94555 163.34841 189.19651 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 S P O O O N N N C 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 -0.098268 -0.091339 -0.183029 -0.202119 0.028796 0.168416 -0.023960 -0.289099 -0.447848 0.188678 -0.031878 -0.267335 0.039619 0.191827 0.372832 -0.484337 -0.480990 -0.622477 -0.481714 -0.115645 0.198749 0.197093 0.199773 0.205256 0.187330 0.162100 0.183510 0.169046 0.170419 0.163414 0.164354 0.160994 0.168912 0.167454 0.166918 0.164548 -0.00000 -5.1022 1.9366 -6.1464 8.2196 -100.9239 -128.2014 -139.4526 1.4649 -11.5244 2.8085 21.9354 -5.3421 -16.5933 1.4649 -11.5244 2.8085 -59.2034 41.3617 -30.0741 -18.4413 -28.4243 -83.8024 4.0632 -6.3760 -13.4246 -13.4333 -6878.7241 -1895.6450 -1011.3527 -175.4082 -13.0679 28.9597 6.0348 -73.3268 0.9807 -1439.6131 -1506.7560 -469.5400 94.8548 -35.0040 -3.6831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Triazophos CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7871894 RMSD=4.108e-09 Dipole=-1.9438449,-0.8560852,2.4384854 Quadrupole=16.7074798,-4.133916,-12.5735637,-1.1035646,7.8442758,2.4520249 PG=C01 [X(C12H16N3O3P1S1)] 0 1.8985757039 -0.6906068295 -2.4191301011 0 2.2147072604 0.0506267134 -0.6578754016 0 1.3830323162 1.4433741385 -0.3038231891 0 1.930833871 -0.8588055015 0.6215434643 0 3.6869696246 0.5998124771 -0.4400697722 0 -1.9684903198 1.0071861369 0.0719941812 0 -0.7361855837 0.4401214413 -0.1010101556 0 -0.5694256909 2.6979908696 -0.018667574 0 -3.1470801381 0.2100771734 0.1432772477 0 0.0411975925 1.500327032 -0.1467228117 0 1.1795322187 -2.1192823146 0.642925028 0 4.1820948162 1.107240545 0.8558902386 0 -1.8397231785 2.3487267657 0.1150940163 0 -4.2359540562 0.6522706538 0.8958661941 0 -3.1944890183 -1.0016756608 -0.546736367 0 -5.3919304616 -0.1239036986 0.9378717161 0 -4.3512633264 -1.7741500808 -0.4822318265 0 2.1391560549 -3.2699581652 0.8389553703 0 5.1140920512 0.0898609491 1.4714847402 0 -5.4532755955 -1.3378007079 0.2536733734 0 0.4801378755 -2.0142139464 1.4720411432 0 0.6139278776 -2.2115211435 -0.2841823751 0 4.6933312383 2.037184904 0.6074774205 0 3.332862122 1.3342900275 1.5017188522 0 -2.6786172817 3.0167201607 0.2275901333 0 -4.180135298 1.5794169105 1.4532279318 0 -2.3402878387 -1.3255547035 -1.1270976506 0 1.572389523 -4.2045805125 0.8949115276 0 2.8390934981 -3.3402951858 0.0025129457 0 2.705221149 -3.1545993669 1.7666863822 0 5.5244310591 0.4957588784 2.4013829425 0 4.5841997416 -0.8371219518 1.7007454967 0 5.9443761079 -0.1325713918 0.7965926046 0 -6.2397563941 0.2170277001 1.5211018495 0 -4.3916017349 -2.7160789506 -1.0174075581 0 -6.3526572739 -1.9414474984 0.2966569067 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8986,-.6906,-2.4191;2.2147,.0506,-.6579;1.383,1.4434,-.3038;1.9308,-.8588,.6215;3.687,.5998,-.4401;-1.9685,1.0072,.072;-.7362,.4401,-.101;-.5694,2.698,-.0187;-3.1471,.2101,.1433;.0412,1.5003,-.1467;1.1795,-2.1193,.6429;4.1821,1.1072,.8559;-1.8397,2.3487,.1151;-4.236,.6523,.8959;-3.1945,-1.0017,-.5467;-5.3919,-.1239,.9379;-4.3513,-1.7741,-.4822;2.1392,-3.27,.839;5.1141,.0899,1.4715;-5.4533,-1.3378,.2537;.4801,-2.0142,1.472;.6139,-2.2115,-.2842;4.6933,2.0372,.6075;3.3329,1.3343,1.5017;-2.6786,3.0167,.2276;-4.1801,1.5794,1.4532;-2.3403,-1.3256,-1.1271;1.5724,-4.2046,.8949;2.8391,-3.3403,.0025;2.7052,-3.1546,1.7667;5.5244,.4958,2.4014;4.5842,-.8371,1.7007;5.9444,-.1326,.7966;-6.2398,.217,1.5211;-4.3916,-2.7161,-1.0174;-6.3527,-1.9414,.2967; oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF33/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Triazophos CONF33 octanol 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 32 31 16 16 16 14 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1892.3598020234 36 36 36 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 -0.0350371232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936849 0.000000 3.048636 1.660356 0.000000 3.045493 1.595169 2.540949 0.000000 2.963143 1.586380 2.457293 2.517658 0.000000 4.903305 4.352799 3.400618 4.357598 5.693188 0.000000 3.687030 3.028130 2.353451 3.053242 4.439005 1.367504 0.000000 4.830719 3.894678 2.338262 4.394538 4.764119 2.196457 2.265516 0.000000 5.730254 5.423655 4.716231 5.211186 6.869965 1.424619 2.434134 3.586118 0.000000 3.662496 2.662152 1.352200 3.118728 3.766780 2.080834 1.315466 1.350429 3.451660 0.000000 3.454608 2.733528 3.691919 1.467553 3.854036 4.473345 3.282371 5.167464 4.939143 3.875683 0.000000 4.378638 2.697876 3.048388 2.998071 1.477208 6.201145 5.054719 5.086481 7.418189 4.278642 4.412617 0.000000 5.443778 4.724103 3.373619 4.976128 5.823336 1.348395 2.215236 1.324210 2.506751 2.079950 5.418267 6.192928 0.000000 7.101055 6.662366 5.799837 6.355146 8.034936 2.438467 3.645154 4.297066 1.395554 4.483327 6.088758 8.430430 3.038008 0.000000 5.435249 5.511724 5.195284 5.258728 7.066160 2.433398 2.884563 4.566984 1.395246 4.109708 4.668662 7.799287 3.674045 2.429257 0.000000 8.046247 7.774176 7.063872 7.366344 9.211347 3.707971 4.803474 5.668740 2.404636 5.773504 6.874056 9.653207 4.405569 1.393016 2.793438 0.000000 6.632204 6.817084 6.577723 6.443673 8.381567 3.704133 4.256420 5.875137 2.403846 5.488942 5.654626 9.105558 4.864437 2.792842 1.392481 2.413088 0.000000 4.162458 3.643143 4.908479 2.429881 4.359674 5.979544 4.787047 6.609716 6.367017 5.303641 1.511079 4.830502 6.922794 7.485262 5.959280 8.162396 6.790326 0.000000 5.107402 3.597519 4.347933 3.428630 2.439420 7.277570 6.068045 6.428473 8.368127 5.508382 4.587765 1.510840 7.436250 9.384615 8.619582 10.521737 9.842992 4.531967 0.000000 7.849360 7.845802 7.401408 7.408768 9.369083 4.204248 5.053488 6.341433 2.779685 6.197138 6.690020 9.958979 5.164054 2.419642 2.419866 1.394789 1.395130 7.856259 10.732686 0.000000 4.348001 3.436400 3.990467 2.040302 4.557749 4.133373 3.158749 5.052590 4.457555 3.894235 1.089782 4.881353 5.124287 5.448270 4.313187 6.191914 5.217207 2.174864 5.089269 6.094863 0.000000 2.919161 2.796329 3.734992 2.093901 4.167911 4.141959 2.981202 5.057087 4.493556 3.758288 1.089929 5.004574 5.193812 5.754578 4.004585 6.474712 4.988351 2.169804 5.350720 6.153343 1.772329 0.000000 4.940836 3.419226 3.484417 4.002293 2.043565 6.762212 5.703702 5.340911 8.063861 4.743351 5.442817 1.089894 6.558986 9.040647 8.531389 10.319495 9.875142 5.894333 2.171548 10.699034 5.908663 5.957188 0.000000 4.640091 2.749893 2.659646 2.747737 2.106037 5.500495 4.463791 4.404442 6.715569 3.685103 4.159509 1.090799 5.450454 7.623594 7.229054 8.863761 8.523159 4.802426 2.173085 9.267896 4.399022 4.811946 1.773303 0.000000 6.457561 5.790197 4.388031 6.035059 6.841631 2.136988 3.243436 2.147305 2.846719 3.136391 6.437107 7.149143 1.078246 2.909040 4.124707 4.210711 5.123869 7.943993 8.416656 5.163454 6.069324 6.199780 7.446437 6.371174 0.000000 7.556381 6.905648 5.835629 6.631785 8.150800 2.669575 3.946446 4.056465 2.158301 4.515058 6.562241 8.396824 2.803564 1.083221 3.410776 2.152984 3.875784 7.989193 9.412851 3.401467 5.884954 6.353963 8.925427 7.517152 2.413003 0.000000 4.476658 4.781425 4.712522 4.638759 6.364501 2.649101 2.596847 4.533596 2.150100 3.823377 4.018970 7.238246 3.910748 3.405543 1.082301 3.875640 2.158961 5.264170 8.020213 3.405491 3.896739 3.197317 7.986774 6.794857 4.561249 4.299067 0.000000 4.841207 4.574987 5.776869 3.376007 5.416255 6.354332 5.281537 7.284744 6.505963 5.997960 2.136891 5.918406 7.429432 7.571384 5.921155 8.071897 6.549288 1.094474 5.596277 7.615089 2.514716 2.506232 6.984449 5.843506 8.406162 8.176667 5.261782 0.000000 3.710765 3.510601 5.009735 2.714024 4.054531 6.482151 5.204314 6.933927 6.961267 5.593042 2.157578 4.723609 7.366748 8.172818 6.494223 8.886497 7.374891 1.092930 4.370294 8.534427 3.079395 2.511511 5.720269 4.933880 8.420655 8.693544 5.671084 1.774233 0.000000 4.923718 4.048775 5.213114 2.679869 4.464214 6.483519 5.315410 6.940001 6.943049 5.694427 2.159270 4.601520 7.326041 7.964327 6.692801 8.685385 7.533741 1.092896 4.051707 8.494177 2.517596 3.077169 5.678994 4.540294 8.333050 8.361657 6.097258 1.773629 1.778964 0.000000 6.147490 4.528960 5.036596 4.232802 3.385402 7.863300 6.742432 6.916759 8.965253 6.129262 5.367379 2.136428 7.930408 9.877054 9.324875 11.031446 10.535514 5.299235 1.094460 11.335107 5.710388 6.217288 2.506954 2.513067 8.852718 9.810806 8.810287 6.323075 5.261267 4.655738 0.000000 4.920103 3.459145 4.412078 2.864524 2.729999 6.999432 5.760571 6.481764 7.955817 5.432833 3.788757 2.157780 7.343753 8.981160 8.098534 10.030645 9.245859 3.555223 1.092082 10.153601 4.275649 4.646716 3.077139 2.514058 8.352892 9.094751 7.495585 4.589134 3.492172 2.984227 1.775246 0.000000 5.198151 4.007427 4.949785 4.082472 2.676117 8.027300 6.764878 7.148870 9.121338 6.197073 5.164724 2.155524 8.198383 10.211021 9.277862 11.337190 10.503826 4.932007 1.092853 11.474049 5.818480 5.822696 2.511717 3.077156 9.197707 10.289208 8.588332 5.975382 4.534626 4.534960 1.773839 1.778753 0.000000 9.087446 8.732330 7.933548 8.290064 10.125839 4.579080 5.741978 6.377987 3.385719 6.624113 7.827859 10.480934 5.087366 2.143730 3.877479 1.084067 3.397726 9.101130 11.354669 2.154627 7.080807 7.491988 11.121155 9.637618 4.710962 2.470375 4.959675 8.998464 9.868443 9.562469 11.800368 10.876651 12.210660 0.000000 6.755272 7.171279 7.152388 6.790347 8.751672 4.573944 4.915633 6.702139 3.385028 6.179473 5.843835 9.572632 5.783330 3.876935 2.143313 3.397521 1.084099 6.812023 10.218909 2.154634 5.515779 5.084046 10.381222 9.078482 6.111409 4.959843 2.480621 6.437530 7.328904 7.635992 10.969582 9.564719 10.807291 4.296838 0.000000 8.776272 8.847555 8.465134 8.360257 10.382431 5.288273 6.113490 7.420888 3.863717 7.274873 7.542241 10.981268 6.229377 3.401008 3.401251 2.153513 2.154120 8.612196 11.704391 1.084032 6.933535 6.995972 11.744786 10.295238 6.171448 4.295811 4.301803 8.263537 9.302235 9.256235 12.305896 11.081780 12.439413 2.484155 2.484463 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8666,.7362,2.3075;2.1494,-.0571,.5633;1.3232,-1.4675,.2722;1.8276,.8093,-.7369;3.6215,-.5997,.3286;-2.0401,-1.0731,-.0391;-.8096,-.49,.0875;-.6232,-2.7477,.0716;-3.2276,-.2891,-.1078;-.0213,-1.5413,.1481;1.0639,2.0617,-.7801;4.0916,-1.1431,-.9621;-1.8995,-2.4141,-.0434;-4.3291,-.7643,-.8208;-3.2708,.9433,.545;-5.4931,-.0001,-.8601;-4.4361,1.703,.4833;2.0077,3.2142,-1.0341;4.9994,-.1373,-1.6306;-5.5504,1.2341,-.2128;.3467,1.9245,-1.5891;.5189,2.178,.1566;4.6173,-2.0603,-.6968;3.23,-1.3978,-1.5807;-2.7343,-3.0927,-.1156;-4.2772,-1.7079,-1.3502;-2.4066,1.2927,1.095;1.4309,4.1415,-1.106;2.726,3.3169,-.2167;2.5535,3.0748,-1.9707;5.3922,-.5685,-2.5566;4.4556,.7773,-1.8762;5.8428,.1135,-.9824;-6.3508,-.3666,-1.4126;-4.4731,2.6609,.9897;-6.4563,1.8281,-.2537; 0.5383953 0.1557709 0.1415344 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= 552 RedAO= T EigKep= 1.87D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78718936830 -1596.78718937 1 1.592205424631e+03 -7.543813245901e+03 2.462498696339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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 4.8625 254.98 0.3936 0.000 82 83 0.69527 -1596.60849714 2 Singlet-A 4.9917 248.38 0.0044 0.000 79 83 -0.43790 81 84 0.10402 82 84 0.52011 3 Singlet-A 5.2481 236.25 0.0137 0.000 80 83 -0.31720 81 83 0.62341 4 Singlet-A 5.2752 235.03 0.0584 0.000 80 83 0.62423 81 83 0.31524 5 Singlet-A 5.6407 219.80 0.0579 0.000 78 84 0.15190 79 83 0.43457 80 84 -0.18730 81 84 -0.16926 82 84 0.44153 82 85 -0.10620 6 Singlet-A 5.8363 212.44 0.0213 0.000 80 84 -0.29495 81 84 0.60803 81 85 -0.12517 7 Singlet-A 5.8809 210.83 0.0375 0.000 77 83 0.10129 78 83 -0.27675 79 83 0.22063 80 84 0.52140 80 85 -0.12604 81 84 0.15979 8 Singlet-A 5.9097 209.80 0.0707 0.000 78 83 0.47287 79 83 0.10708 80 84 0.12217 80 85 -0.13841 81 85 -0.16398 82 85 0.30899 82 86 0.25082 9 Singlet-A 5.9248 209.26 0.0063 0.000 78 83 -0.26207 80 84 -0.23668 80 85 -0.12494 81 84 -0.20691 81 85 -0.17779 82 85 0.47026 82 86 -0.14133 10 Singlet-A 6.0663 204.38 0.0603 0.000 80 85 -0.40126 80 87 0.15092 81 85 0.46078 81 87 -0.13942 81 88 0.10918 PT20628.100S 2024-01-15T17:03:34.000 -88.81768 -77.21757 -19.18768 -19.16494 -19.16419 -14.42135 -14.35163 -14.32574 -10.30045 -10.25613 -10.23734 -10.23415 -10.23251 -10.19005 -10.18743 -10.18590 -10.18517 -10.18232 -10.16119 -10.16077 -7.90569 -6.69708 -5.87032 -5.86223 -5.86207 -4.85964 -4.85910 -4.85726 -1.13170 -1.09928 -1.06529 -1.04634 -0.93452 -0.88240 -0.84811 -0.79252 -0.76587 -0.76457 -0.75884 -0.73597 -0.68202 -0.66744 -0.64739 -0.63597 -0.61953 -0.61248 -0.57892 -0.56162 -0.54104 -0.53185 -0.50844 -0.50124 -0.49337 -0.47925 -0.47720 -0.46565 -0.45397 -0.44884 -0.44095 -0.43469 -0.42571 -0.41942 -0.40706 -0.39894 -0.39119 -0.38442 -0.38197 -0.37568 -0.36970 -0.36635 -0.35394 -0.34766 -0.34088 -0.34004 -0.32340 -0.31415 -0.30888 -0.28809 -0.27049 -0.25964 -0.25857 -0.24534 -0.04600 -0.02739 -0.00207 0.00433 0.00847 0.01302 0.01784 0.02355 0.02770 0.02886 0.03007 0.03310 0.04026 0.04292 0.04652 0.04943 0.05111 0.05431 0.05690 0.06012 0.06321 0.06646 0.07088 0.07569 0.07984 0.08158 0.08340 0.08643 0.09086 0.09668 0.09745 0.10322 0.10833 0.10963 0.11238 0.11480 0.11949 0.12158 0.12423 0.12790 0.13082 0.13740 0.14067 0.14224 0.14534 0.14886 0.15060 0.15340 0.15676 0.16334 0.16563 0.16644 0.17197 0.17501 0.18092 0.18160 0.18643 0.18902 0.19410 0.19847 0.19987 0.20116 0.20377 0.20585 0.21002 0.21143 0.21592 0.21791 0.22308 0.22574 0.22743 0.22764 0.23251 0.23422 0.23494 0.23769 0.24274 0.24542 0.24956 0.25283 0.25449 0.25864 0.26257 0.26584 0.26932 0.27177 0.27451 0.28244 0.28425 0.28506 0.28761 0.29233 0.29636 0.30109 0.30909 0.31437 0.32006 0.32150 0.32667 0.33004 0.33378 0.33726 0.34496 0.34984 0.35144 0.35330 0.35695 0.36057 0.36330 0.36920 0.37882 0.38044 0.38188 0.39372 0.39787 0.40669 0.40840 0.41491 0.42321 0.43061 0.43559 0.44180 0.44866 0.45018 0.45909 0.46735 0.47959 0.48945 0.50294 0.51779 0.52297 0.52683 0.53788 0.53974 0.54406 0.54901 0.55569 0.56034 0.56589 0.57207 0.58011 0.58465 0.58740 0.58910 0.60013 0.61528 0.61677 0.62174 0.62733 0.63216 0.64584 0.64920 0.65370 0.66719 0.66951 0.67604 0.67926 0.68475 0.68964 0.69900 0.70393 0.71086 0.71463 0.71825 0.72356 0.72622 0.73057 0.73292 0.75127 0.75278 0.75686 0.76032 0.77092 0.78326 0.79374 0.80680 0.81046 0.82022 0.82760 0.82979 0.83544 0.85057 0.85384 0.85993 0.86729 0.87563 0.88281 0.89327 0.89617 0.90127 0.90755 0.91501 0.92046 0.93111 0.93942 0.94424 0.95150 0.95525 0.97057 0.98695 0.99164 1.00532 1.00954 1.01204 1.02240 1.03421 1.03568 1.04029 1.04783 1.05461 1.06041 1.07574 1.08329 1.08582 1.10865 1.11854 1.12764 1.13591 1.16498 1.17085 1.17942 1.18499 1.20699 1.21776 1.24594 1.24844 1.26014 1.26687 1.27936 1.28680 1.29676 1.31164 1.31378 1.33009 1.34669 1.36224 1.37145 1.38051 1.39315 1.40946 1.44214 1.46190 1.46741 1.48235 1.49384 1.49912 1.50383 1.51119 1.52062 1.54148 1.54737 1.55922 1.56001 1.56554 1.56921 1.57765 1.58499 1.59437 1.60579 1.60698 1.62496 1.63188 1.64127 1.64871 1.65027 1.65604 1.66919 1.67473 1.68302 1.68559 1.69644 1.72210 1.72943 1.74041 1.74599 1.75973 1.76748 1.77353 1.78160 1.78300 1.79414 1.80873 1.81697 1.82019 1.83447 1.84015 1.84621 1.85545 1.86741 1.87764 1.88171 1.90159 1.90475 1.92487 1.92800 1.93365 1.94901 1.96166 1.97238 1.97375 1.99607 2.00968 2.02036 2.02152 2.03320 2.04905 2.06250 2.07622 2.08100 2.10442 2.11977 2.13903 2.14646 2.17909 2.18796 2.21153 2.25726 2.25921 2.29177 2.29576 2.31619 2.32043 2.32310 2.33229 2.36785 2.38901 2.39552 2.40974 2.41178 2.43253 2.46091 2.47166 2.48812 2.49429 2.49841 2.50707 2.51055 2.51604 2.56945 2.57786 2.58245 2.58641 2.60538 2.62327 2.62669 2.63307 2.65769 2.65821 2.66790 2.67314 2.67354 2.68293 2.70256 2.71891 2.72021 2.72429 2.74523 2.76044 2.76759 2.77497 2.78120 2.79812 2.80655 2.81685 2.81803 2.82783 2.82952 2.84197 2.84348 2.84644 2.85550 2.87568 2.88801 2.90038 2.91171 2.91627 2.92550 2.92705 2.93205 2.94793 2.96181 2.97995 2.98536 3.05732 3.07890 3.08159 3.09762 3.12448 3.14531 3.15921 3.17514 3.21133 3.21749 3.27766 3.29436 3.32658 3.34918 3.36223 3.44303 3.46754 3.47422 3.49508 3.52142 3.58379 3.62211 3.65446 3.72638 3.80816 3.81210 3.81661 3.82063 3.82777 3.82892 3.83818 3.90365 3.94274 3.94800 3.98064 3.98761 4.02304 4.03400 4.04958 4.14627 4.16277 4.20733 4.22392 4.24366 4.49428 4.64422 4.80527 4.83969 5.02740 5.05120 5.08752 5.12671 5.12884 5.18267 5.20719 5.41942 5.43526 5.49884 5.74572 7.23261 7.99518 13.95239 13.98434 14.03981 17.36632 17.39248 17.50498 23.62458 23.84924 23.85397 23.87554 23.93153 23.95231 23.95613 23.97142 23.98748 24.06503 24.09124 24.18776 35.48218 35.54818 35.70094 49.89415 49.92204 49.94555 163.34841 189.19651 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 S P O O O N N N C 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 -0.098268 -0.091339 -0.183029 -0.202119 0.028796 0.168416 -0.023960 -0.289099 -0.447848 0.188678 -0.031878 -0.267335 0.039619 0.191827 0.372832 -0.484337 -0.480990 -0.622477 -0.481714 -0.115645 0.198749 0.197093 0.199773 0.205256 0.187330 0.162100 0.183510 0.169046 0.170419 0.163414 0.164354 0.160994 0.168912 0.167454 0.166918 0.164548 -0.00000 -5.1022 1.9366 -6.1464 8.2196 -100.9239 -128.2014 -139.4526 1.4649 -11.5244 2.8085 21.9354 -5.3421 -16.5933 1.4649 -11.5244 2.8085 -59.2034 41.3617 -30.0741 -18.4413 -28.4243 -83.8024 4.0632 -6.3760 -13.4246 -13.4333 -6878.7241 -1895.6450 -1011.3527 -175.4082 -13.0679 28.9597 6.0348 -73.3268 0.9807 -1439.6131 -1506.7560 -469.5400 94.8548 -35.0040 -3.6831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Triazophos CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7871894 RMSD=4.741e-09 PG=C01 [X(C12H16N3O3P1S1)] 0 1.8985757039 -0.6906068295 -2.4191301011 0 2.2147072604 0.0506267134 -0.6578754016 0 1.3830323162 1.4433741385 -0.3038231891 0 1.930833871 -0.8588055015 0.6215434643 0 3.6869696246 0.5998124771 -0.4400697722 0 -1.9684903198 1.0071861369 0.0719941812 0 -0.7361855837 0.4401214413 -0.1010101556 0 -0.5694256909 2.6979908696 -0.018667574 0 -3.1470801381 0.2100771734 0.1432772477 0 0.0411975925 1.500327032 -0.1467228117 0 1.1795322187 -2.1192823146 0.642925028 0 4.1820948162 1.107240545 0.8558902386 0 -1.8397231785 2.3487267657 0.1150940163 0 -4.2359540562 0.6522706538 0.8958661941 0 -3.1944890183 -1.0016756608 -0.546736367 0 -5.3919304616 -0.1239036986 0.9378717161 0 -4.3512633264 -1.7741500808 -0.4822318265 0 2.1391560549 -3.2699581652 0.8389553703 0 5.1140920512 0.0898609491 1.4714847402 0 -5.4532755955 -1.3378007079 0.2536733734 0 0.4801378755 -2.0142139464 1.4720411432 0 0.6139278776 -2.2115211435 -0.2841823751 0 4.6933312383 2.037184904 0.6074774205 0 3.332862122 1.3342900275 1.5017188522 0 -2.6786172817 3.0167201607 0.2275901333 0 -4.180135298 1.5794169105 1.4532279318 0 -2.3402878387 -1.3255547035 -1.1270976506 0 1.572389523 -4.2045805125 0.8949115276 0 2.8390934981 -3.3402951858 0.0025129457 0 2.705221149 -3.1545993669 1.7666863822 0 5.5244310591 0.4957588784 2.4013829425 0 4.5841997416 -0.8371219518 1.7007454967 0 5.9443761079 -0.1325713918 0.7965926046 0 -6.2397563941 0.2170277001 1.5211018495 0 -4.3916017349 -2.7160789506 -1.0174075581 0 -6.3526572739 -1.9414474984 0.2966569067 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.1854609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF33/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triazophos CONF33 octanol 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 32 31 16 16 16 14 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 940 A 940 1364 1060 82 82 1892.3598020234 36 36 36 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 -0.0350371232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936849 0.000000 3.048636 1.660356 0.000000 3.045493 1.595169 2.540949 0.000000 2.963143 1.586380 2.457293 2.517658 0.000000 4.903305 4.352799 3.400618 4.357598 5.693188 0.000000 3.687030 3.028130 2.353451 3.053242 4.439005 1.367504 0.000000 4.830719 3.894678 2.338262 4.394538 4.764119 2.196457 2.265516 0.000000 5.730254 5.423655 4.716231 5.211186 6.869965 1.424619 2.434134 3.586118 0.000000 3.662496 2.662152 1.352200 3.118728 3.766780 2.080834 1.315466 1.350429 3.451660 0.000000 3.454608 2.733528 3.691919 1.467553 3.854036 4.473345 3.282371 5.167464 4.939143 3.875683 0.000000 4.378638 2.697876 3.048388 2.998071 1.477208 6.201145 5.054719 5.086481 7.418189 4.278642 4.412617 0.000000 5.443778 4.724103 3.373619 4.976128 5.823336 1.348395 2.215236 1.324210 2.506751 2.079950 5.418267 6.192928 0.000000 7.101055 6.662366 5.799837 6.355146 8.034936 2.438467 3.645154 4.297066 1.395554 4.483327 6.088758 8.430430 3.038008 0.000000 5.435249 5.511724 5.195284 5.258728 7.066160 2.433398 2.884563 4.566984 1.395246 4.109708 4.668662 7.799287 3.674045 2.429257 0.000000 8.046247 7.774176 7.063872 7.366344 9.211347 3.707971 4.803474 5.668740 2.404636 5.773504 6.874056 9.653207 4.405569 1.393016 2.793438 0.000000 6.632204 6.817084 6.577723 6.443673 8.381567 3.704133 4.256420 5.875137 2.403846 5.488942 5.654626 9.105558 4.864437 2.792842 1.392481 2.413088 0.000000 4.162458 3.643143 4.908479 2.429881 4.359674 5.979544 4.787047 6.609716 6.367017 5.303641 1.511079 4.830502 6.922794 7.485262 5.959280 8.162396 6.790326 0.000000 5.107402 3.597519 4.347933 3.428630 2.439420 7.277570 6.068045 6.428473 8.368127 5.508382 4.587765 1.510840 7.436250 9.384615 8.619582 10.521737 9.842992 4.531967 0.000000 7.849360 7.845802 7.401408 7.408768 9.369083 4.204248 5.053488 6.341433 2.779685 6.197138 6.690020 9.958979 5.164054 2.419642 2.419866 1.394789 1.395130 7.856259 10.732686 0.000000 4.348001 3.436400 3.990467 2.040302 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7.556381 6.905648 5.835629 6.631785 8.150800 2.669575 3.946446 4.056465 2.158301 4.515058 6.562241 8.396824 2.803564 1.083221 3.410776 2.152984 3.875784 7.989193 9.412851 3.401467 5.884954 6.353963 8.925427 7.517152 2.413003 0.000000 4.476658 4.781425 4.712522 4.638759 6.364501 2.649101 2.596847 4.533596 2.150100 3.823377 4.018970 7.238246 3.910748 3.405543 1.082301 3.875640 2.158961 5.264170 8.020213 3.405491 3.896739 3.197317 7.986774 6.794857 4.561249 4.299067 0.000000 4.841207 4.574987 5.776869 3.376007 5.416255 6.354332 5.281537 7.284744 6.505963 5.997960 2.136891 5.918406 7.429432 7.571384 5.921155 8.071897 6.549288 1.094474 5.596277 7.615089 2.514716 2.506232 6.984449 5.843506 8.406162 8.176667 5.261782 0.000000 3.710765 3.510601 5.009735 2.714024 4.054531 6.482151 5.204314 6.933927 6.961267 5.593042 2.157578 4.723609 7.366748 8.172818 6.494223 8.886497 7.374891 1.092930 4.370294 8.534427 3.079395 2.511511 5.720269 4.933880 8.420655 8.693544 5.671084 1.774233 0.000000 4.923718 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4.295811 4.301803 8.263537 9.302235 9.256235 12.305896 11.081780 12.439413 2.484155 2.484463 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8666,.7362,2.3075;2.1494,-.0571,.5633;1.3232,-1.4675,.2722;1.8276,.8093,-.7369;3.6215,-.5997,.3286;-2.0401,-1.0731,-.0391;-.8096,-.49,.0875;-.6232,-2.7477,.0716;-3.2276,-.2891,-.1078;-.0213,-1.5413,.1481;1.0639,2.0617,-.7801;4.0916,-1.1431,-.9621;-1.8995,-2.4141,-.0434;-4.3291,-.7643,-.8208;-3.2708,.9433,.545;-5.4931,-.0001,-.8601;-4.4361,1.703,.4833;2.0077,3.2142,-1.0341;4.9994,-.1373,-1.6306;-5.5504,1.2341,-.2128;.3467,1.9245,-1.5891;.5189,2.178,.1566;4.6173,-2.0603,-.6968;3.23,-1.3978,-1.5807;-2.7343,-3.0927,-.1156;-4.2772,-1.7079,-1.3502;-2.4066,1.2927,1.095;1.4309,4.1415,-1.106;2.726,3.3169,-.2167;2.5535,3.0748,-1.9707;5.3922,-.5685,-2.5566;4.4556,.7773,-1.8762;5.8428,.1135,-.9824;-6.3508,-.3666,-1.4126;-4.4731,2.6609,.9897;-6.4563,1.8281,-.2537; 0.5383953 0.1557709 0.1415344 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= 940 RedAO= T EigKep= 1.28D-06 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 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= 1033 1033 1033 1033 1033 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.79177114027 -1596.88450535945 -0.092734219187 -1596.88226037153 0.002244987927 -1596.88672404331 -0.004463671785 -1596.88676947435 -0.000045431038 -1596.88677571585 -0.000006241502 -1596.88677672201 -0.000001006153 -1596.88677675502 -0.000000033016 -1596.88677677204 -0.000000017024 -1596.88677677248 -0.000000000432 -1596.88677677252 -0.000000000043 -1596.88677677252 0.000000000005 -1596.88677677 12 1.591813874736e+03 -7.544196468257e+03 2.463173881185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244450476 LenY= 4243325816 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.07954 0.08218 0.08436 0.08849 0.09474 0.09564 0.10175 0.10639 0.10795 0.11019 0.11253 0.11769 0.11968 0.12315 0.12571 0.12804 0.13504 0.13755 0.13979 0.14337 0.14522 0.14705 0.14920 0.15284 0.15968 0.16186 0.16396 0.16806 0.17206 0.17619 0.17739 0.18259 0.18393 0.18817 0.19241 0.19364 0.19494 0.19673 0.19916 0.20129 0.20525 0.20834 0.21127 0.21617 0.21862 0.21950 0.22032 0.22241 0.22571 0.22711 0.22858 0.23336 0.23552 0.23800 0.24379 0.24492 0.24669 0.25087 0.25490 0.25925 0.26125 0.26545 0.26586 0.26967 0.27345 0.27640 0.27871 0.27970 0.28431 0.28649 0.29559 0.29986 0.30596 0.30872 0.31070 0.31377 0.31762 0.32032 0.32304 0.32769 0.33066 0.33241 0.33581 0.33861 0.34383 0.34686 0.34800 0.35109 0.35610 0.35797 0.36151 0.36320 0.36773 0.37223 0.37581 0.38306 0.38564 0.38854 0.39822 0.39968 0.40251 0.40697 0.41448 0.42138 0.42313 0.42538 0.43148 0.43216 0.44058 0.44159 0.44777 0.44947 0.45760 0.46280 0.46456 0.46910 0.47362 0.47854 0.48146 0.48544 0.48986 0.49108 0.49489 0.50069 0.51045 0.51716 0.52060 0.52252 0.52580 0.53107 0.54204 0.54499 0.55068 0.55379 0.55524 0.55859 0.56219 0.56570 0.56800 0.57230 0.57745 0.57891 0.58233 0.58982 0.59349 0.59506 0.59816 0.60288 0.60525 0.60742 0.60912 0.61542 0.62011 0.62201 0.62716 0.63057 0.63336 0.63756 0.63839 0.64913 0.65368 0.65661 0.66708 0.67212 0.67731 0.68267 0.68984 0.69139 0.69428 0.70229 0.70311 0.70965 0.71275 0.71893 0.72068 0.72410 0.72913 0.73139 0.73448 0.74022 0.74583 0.74912 0.75063 0.76012 0.76500 0.76907 0.78796 0.79087 0.79612 0.80024 0.80444 0.80801 0.81302 0.81861 0.82393 0.83537 0.83813 0.84077 0.84833 0.84885 0.85695 0.86239 0.87025 0.87423 0.88205 0.88513 0.89027 0.89511 0.90254 0.90999 0.91972 0.92483 0.92778 0.93480 0.93663 0.94543 0.94965 0.95761 0.95868 0.96306 0.97156 0.97384 0.98198 0.99102 0.99197 1.00248 1.00968 1.01714 1.02639 1.02668 1.03413 1.04071 1.05070 1.05810 1.06056 1.06149 1.06792 1.07133 1.07882 1.08590 1.09462 1.10296 1.10567 1.11209 1.11726 1.11812 1.12179 1.12568 1.13076 1.13175 1.13935 1.14240 1.14407 1.15229 1.15298 1.16036 1.16837 1.17011 1.17720 1.17907 1.18329 1.18620 1.19336 1.19499 1.20128 1.20630 1.20649 1.20889 1.21384 1.22037 1.23321 1.23503 1.23567 1.24534 1.24635 1.25216 1.25893 1.26562 1.27033 1.27695 1.28191 1.28647 1.29330 1.29694 1.29827 1.29947 1.30346 1.30624 1.31704 1.32138 1.32603 1.32801 1.33655 1.34425 1.34769 1.35645 1.36078 1.36105 1.36926 1.37329 1.37663 1.38537 1.38763 1.39285 1.39863 1.40297 1.40658 1.41825 1.42145 1.42755 1.43106 1.43357 1.44088 1.44467 1.45148 1.45893 1.46744 1.47519 1.47771 1.47978 1.48896 1.49361 1.50861 1.51582 1.51885 1.52758 1.53435 1.53794 1.54574 1.55336 1.55539 1.56515 1.57745 1.58098 1.59422 1.59986 1.61066 1.61718 1.63138 1.63985 1.65025 1.66349 1.66864 1.67888 1.68593 1.69969 1.70214 1.70872 1.71486 1.73858 1.73990 1.75370 1.76446 1.76456 1.76915 1.78662 1.79118 1.80302 1.80921 1.81622 1.82371 1.83151 1.85073 1.86330 1.87909 1.88306 1.89880 1.91034 1.91353 1.92379 1.93416 1.93798 1.94693 1.95563 1.96372 1.97112 1.98487 1.99431 2.00215 2.00692 2.01659 2.01761 2.02786 2.03312 2.04563 2.05660 2.06198 2.06741 2.08638 2.09716 2.11001 2.11594 2.12489 2.12892 2.13685 2.15360 2.15415 2.16674 2.17088 2.18763 2.19429 2.22005 2.22440 2.23936 2.24365 2.25437 2.26985 2.27493 2.28247 2.29010 2.29843 2.30496 2.32972 2.33540 2.34015 2.34659 2.36909 2.37867 2.39392 2.41059 2.42979 2.43406 2.44586 2.46103 2.46200 2.47226 2.48675 2.51134 2.52092 2.52720 2.54772 2.56332 2.56986 2.57147 2.62750 2.63036 2.66062 2.67046 2.68458 2.69613 2.70553 2.71873 2.72276 2.73162 2.75069 2.76630 2.78023 2.79156 2.79671 2.80894 2.81433 2.81735 2.82368 2.83477 2.84500 2.85477 2.86075 2.87835 2.87891 2.88215 2.90182 2.90651 2.91416 2.92306 2.92630 2.92645 2.94339 2.94626 2.95497 2.95761 2.96529 2.96941 2.98466 3.00937 3.02147 3.03109 3.04505 3.05356 3.05981 3.07463 3.07751 3.08573 3.09269 3.09634 3.11238 3.12038 3.12796 3.14098 3.15629 3.17439 3.18027 3.20239 3.21560 3.21663 3.22176 3.22394 3.23057 3.23735 3.24729 3.25111 3.25258 3.25801 3.27549 3.27773 3.28927 3.30172 3.31067 3.32138 3.32718 3.34375 3.35428 3.36545 3.37043 3.37228 3.37730 3.38295 3.38961 3.40141 3.40615 3.43392 3.44608 3.46377 3.47751 3.50673 3.51731 3.53287 3.54004 3.54900 3.55733 3.56373 3.57061 3.58692 3.59064 3.60375 3.60814 3.62288 3.62964 3.63488 3.64785 3.65691 3.66367 3.66964 3.68229 3.68921 3.70049 3.71752 3.73076 3.74277 3.75246 3.76176 3.77870 3.78892 3.79689 3.80216 3.81620 3.82415 3.84088 3.85806 3.86168 3.88379 3.89769 3.90109 3.91502 3.92835 3.94616 3.95284 3.95976 3.99115 4.00418 4.03449 4.06478 4.06945 4.07718 4.09218 4.10579 4.11594 4.13653 4.15409 4.16010 4.17491 4.18217 4.18895 4.19926 4.20257 4.22477 4.23141 4.24369 4.25660 4.26994 4.28049 4.28761 4.29666 4.30594 4.31018 4.32216 4.32363 4.32697 4.32922 4.33474 4.34065 4.35796 4.36996 4.37287 4.37990 4.38221 4.39354 4.40468 4.41357 4.42137 4.42934 4.44058 4.45278 4.46127 4.47335 4.48735 4.50013 4.50631 4.51918 4.53201 4.53806 4.54266 4.55565 4.56280 4.57369 4.59002 4.60314 4.60545 4.62564 4.63337 4.64683 4.67095 4.69550 4.70198 4.70938 4.71683 4.72324 4.73940 4.74906 4.75792 4.78841 4.80217 4.80833 4.82013 4.84473 4.85845 4.87131 4.88148 4.90518 4.91000 4.92635 4.97308 5.00990 5.01388 5.09733 5.10312 5.11459 5.11642 5.14969 5.15688 5.18189 5.19410 5.21311 5.22260 5.22675 5.25539 5.28342 5.30545 5.32236 5.34341 5.35648 5.36486 5.38820 5.40971 5.43351 5.43860 5.47481 5.47910 5.50169 5.51445 5.54172 5.55413 5.58151 5.63420 5.64514 5.68556 5.69213 5.71777 5.74571 5.74914 5.76497 5.79683 5.81426 5.85246 5.87902 5.91281 5.92152 5.92557 5.94512 5.95430 5.96704 5.97924 5.99109 6.02341 6.15968 6.21254 6.25978 6.27408 6.31784 6.35580 6.37136 6.51849 6.65215 6.67125 6.71752 6.91404 7.08030 7.08627 7.13985 7.15254 7.16625 7.19686 7.20502 7.21476 7.21599 7.22517 7.26156 7.29769 7.30759 7.32797 7.33838 7.34529 7.36697 7.40397 7.41586 7.42528 7.43075 7.43775 7.45396 7.46037 7.47292 7.48244 7.54747 7.57298 7.61092 7.63604 7.65469 7.73354 7.73718 7.85496 7.88614 7.88946 7.89807 7.91981 7.94723 7.96434 7.97333 7.97527 7.98040 8.02236 8.05222 8.12753 8.15546 8.18915 8.22838 8.23193 8.24491 8.25607 8.26089 8.28181 8.28701 8.31618 8.37028 8.40008 8.45617 8.46736 8.62792 9.38037 10.20086 10.44684 10.53615 10.54903 10.56883 10.59156 10.67083 10.70353 10.78748 10.97037 11.00764 11.12530 11.36948 11.51204 12.29283 14.22515 14.26449 14.32835 14.37508 14.40428 14.41740 14.42189 14.43850 14.45740 14.52181 14.54203 14.59431 14.74016 14.80522 14.82685 14.88776 14.93783 15.05660 17.49938 17.55492 17.83021 23.97123 24.22078 24.24072 24.51121 24.51607 24.95252 24.97945 25.00114 25.21272 25.38293 25.40462 25.80093 36.17196 36.24761 36.34986 50.16956 50.19902 50.25377 164.36651 189.40854 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 S P O O O N N N C 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 -0.727099 1.011924 -0.652673 -0.544626 -0.418039 -0.414123 -0.602202 -1.023151 0.350021 1.166525 0.331843 0.113815 0.558313 -0.060766 0.042794 -0.171108 -0.222625 -0.724646 -0.533989 -0.287950 0.183097 0.198432 0.168645 0.197622 0.229395 0.159966 0.194116 0.162101 0.174477 0.162948 0.163732 0.179146 0.167286 0.156060 0.155426 0.155312 -0.00000 -4.7808 1.8021 -6.1054 7.9611 -100.4328 -127.7211 -138.8000 1.1952 -11.3034 2.5586 21.8852 -5.4031 -16.4820 1.1952 -11.3034 2.5586 -50.2159 39.2509 -29.8371 -16.5816 -29.2261 -80.8529 4.9047 -6.5220 -12.8188 -13.5280 -6875.6669 -1893.0062 -1011.5433 -173.0937 -9.3361 27.6435 5.3503 -71.3179 -0.2793 -1440.3951 -1502.2782 -469.3397 90.5252 -33.5041 -3.6839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-01-15T00:00:00.000 0 Single Point Triazophos CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.8867768 RMSD=2.578e-09 Dipole=-1.8182914,-0.801484,2.4211225 Quadrupole=16.6591275,-4.1636899,-12.4954375,-0.9025743,7.6908762,2.2564366 PG=C01 [X(C12H16N3O3P1S1)] 0 1.8985757039 -0.6906068295 -2.4191301011 0 2.2147072604 0.0506267134 -0.6578754016 0 1.3830323162 1.4433741385 -0.3038231891 0 1.930833871 -0.8588055015 0.6215434643 0 3.6869696246 0.5998124771 -0.4400697722 0 -1.9684903198 1.0071861369 0.0719941812 0 -0.7361855837 0.4401214413 -0.1010101556 0 -0.5694256909 2.6979908696 -0.018667574 0 -3.1470801381 0.2100771734 0.1432772477 0 0.0411975925 1.500327032 -0.1467228117 0 1.1795322187 -2.1192823146 0.642925028 0 4.1820948162 1.107240545 0.8558902386 0 -1.8397231785 2.3487267657 0.1150940163 0 -4.2359540562 0.6522706538 0.8958661941 0 -3.1944890183 -1.0016756608 -0.546736367 0 -5.3919304616 -0.1239036986 0.9378717161 0 -4.3512633264 -1.7741500808 -0.4822318265 0 2.1391560549 -3.2699581652 0.8389553703 0 5.1140920512 0.0898609491 1.4714847402 0 -5.4532755955 -1.3378007079 0.2536733734 0 0.4801378755 -2.0142139464 1.4720411432 0 0.6139278776 -2.2115211435 -0.2841823751 0 4.6933312383 2.037184904 0.6074774205 0 3.332862122 1.3342900275 1.5017188522 0 -2.6786172817 3.0167201607 0.2275901333 0 -4.180135298 1.5794169105 1.4532279318 0 -2.3402878387 -1.3255547035 -1.1270976506 0 1.572389523 -4.2045805125 0.8949115276 0 2.8390934981 -3.3402951858 0.0025129457 0 2.705221149 -3.1545993669 1.7666863822 0 5.5244310591 0.4957588784 2.4013829425 0 4.5841997416 -0.8371219518 1.7007454967 0 5.9443761079 -0.1325713918 0.7965926046 0 -6.2397563941 0.2170277001 1.5211018495 0 -4.3916017349 -2.7160789506 -1.0174075581 0 -6.3526572739 -1.9414474984 0.2966569067