Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization bentazon CONF1 gas EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 63 63 432 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H12N2O3S)] C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 228.1835999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9158,-1.1755,-.2325;-.6702,-1.3273,-1.6432;-1.9744,-1.9129,.407;-.0665,2.4854,-.09;-1.0546,.455,.1287;.4696,-1.4721,.6426;-2.4134,1.0503,.1915;.0579,1.2877,-.0138;1.3948,.6451,.0059;1.5846,-.6942,.3528;-3.107,.7353,1.509;-3.2614,.7194,-1.0305;2.5096,1.4382,-.2592;2.8692,-1.2184,.4482;3.7859,.9194,-.1718;3.9607,-.4109,.1912;-2.2108,2.1187,.1669;.6094,-2.4489,.8651;-2.46,.9694,2.3536;-4.0008,1.3539,1.5949;-3.4126,-.3049,1.5845;-3.5668,-.3257,-1.0643;-2.738,.9587,-1.9552;-4.1706,1.3196,-.9989;2.3562,2.4752,-.5233;3.0115,-2.2578,.7166;4.6423,1.5451,-.3801;4.9568,-.8263,.2665; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011668/Gau-35863.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011668/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/gas/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 bentazon CONF1 gas 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4399 1.44 1.6758 1.6652 1.2066 1.4848 1.3969 1.3901 1.0116 1.5219 1.5238 1.0877 1.4835 1.3964 1.3936 1.3907 1.0894 1.0903 1.0868 1.0893 1.0892 1.0899 1.3805 1.0811 1.3819 1.0829 1.3899 1.0809 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 120.4308 109.1396 110.7447 109.9791 106.676 97.4086 118.3606 119.4727 119.6153 117.2643 113.7407 118.3797 111.7623 112.8497 102.8494 113.3027 107.925 107.3892 121.0661 121.5843 117.2706 122.7672 118.1548 118.9718 118.6481 121.0453 120.2708 110.853 108.9294 112.73 107.6915 108.5867 107.8854 112.9116 111.4443 108.7476 108.6122 107.1847 107.7269 120.9067 118.6159 120.4726 119.7725 120.0151 120.2111 119.5039 120.181 120.3146 120.5665 119.3348 120.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 95.8036 -66.0242 -38.3544 159.8178 -149.1589 49.0134 57.6917 -86.4837 -169.5545 46.2702 -56.0618 159.7629 79.1986 -49.8839 -165.2727 -119.0002 111.9173 -3.4715 161.4225 -21.7597 -0.1755 176.6423 35.6279 -146.5426 178.1133 -4.0571 50.1111 168.4329 -71.8524 178.9549 -62.7233 56.9914 -62.2725 56.0493 175.764 70.6959 -51.8709 -170.4761 -57.5884 179.8448 61.2397 -176.6696 60.7636 -57.8416 167.1127 -9.0988 -9.6875 174.1011 2.5196 -175.3273 178.7015 0.8546 175.8174 -3.3932 -0.5415 -179.752 -178.1468 2.2674 -0.3522 -179.9381 -0.2739 179.9953 178.922 -0.8088 -0.4789 -179.9347 179.1061 -0.3497 0.7914 -179.757 -179.4782 -0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 A 432 A 686 448 1338.7502341458 28 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= 432 RedAO= T EigKep= 1.35D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.26D-07 NBFU= 431 Berny optimization. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00411 0.00439 0.00552 0.01124 0.01385 0.01718 0.01810 0.02079 0.02239 0.02242 0.02267 0.02278 0.02285 0.02304 0.02374 0.03903 0.04403 0.04813 0.05504 0.05576 0.05828 0.05854 0.06323 0.10624 0.11384 0.12507 0.14540 0.15450 0.15849 0.15903 0.15964 0.16000 0.16002 0.16012 0.16017 0.16036 0.16087 0.17074 0.18395 0.21006 0.21633 0.22000 0.22574 0.23120 0.24687 0.25023 0.25656 0.29246 0.30437 0.30632 0.32954 0.34720 0.34808 0.34861 0.34894 0.35018 0.35118 0.35412 0.35664 0.35779 0.35870 0.35889 0.36135 0.36923 0.38863 0.41869 0.43223 0.45349 0.45681 0.46498 0.47383 0.48064 0.48680 0.52514 0.90563 1.00599 1.04213 -2.36374087e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.74708 2.74168 3.21261 3.19321 2.29787 2.84058 2.66695 2.65779 1.91700 2.88989 2.89370 2.05758 2.81517 2.65432 2.64570 2.63909 2.06393 2.06619 2.05963 2.06339 2.06260 2.06483 2.62099 2.04580 2.62477 2.04943 2.64084 2.04648 2.04832 2.08908 1.91278 1.93904 1.91829 1.86752 1.69620 2.06584 2.09714 2.08462 2.03639 1.93681 2.04650 1.93462 1.96260 1.78094 1.98224 1.90159 1.88952 2.10447 2.12862 2.04905 2.14503 2.06045 2.07664 2.07507 2.10778 2.09957 1.92883 1.90393 1.94673 1.88881 1.89872 1.89566 1.95391 1.93789 1.89754 1.89836 1.88191 1.89246 2.10933 2.05652 2.11727 2.09017 2.08952 2.10349 2.08677 2.09750 2.09891 2.10381 2.08281 2.09652 1.66059 -1.19610 -0.66921 2.75729 -2.60730 0.81920 1.01488 -1.39115 -2.95895 0.91820 -0.97940 2.89775 1.39662 -0.84337 -2.86398 -2.02779 2.01541 -0.00520 2.85831 -0.33151 0.00468 3.09805 0.65845 -2.52514 3.01788 -0.16570 0.92611 3.00069 -1.18847 -3.12775 -1.05318 1.04085 -1.02022 1.05435 -3.13481 1.21952 -0.90590 -2.98643 -0.99524 -3.12065 1.08200 -3.10954 1.04823 -1.03230 2.90339 -0.18834 -0.18926 3.00220 0.01814 -3.08167 3.10943 0.00962 3.08690 -0.04287 -0.00683 -3.13660 -3.10091 0.04354 -0.00189 -3.14063 -0.00367 3.13986 3.12568 -0.01397 -0.00881 -3.13969 3.12990 -0.00098 0.01160 -3.14079 -3.13193 -0.00114 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00005 -0.00002 0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00009 -0.00002 -0.00001 0.00006 -0.00019 0.00005 -0.00008 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00007 -0.00002 -0.00004 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00005 0.00001 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00026 0.00057 0.00019 0.00050 0.00020 0.00050 -0.00018 -0.00018 -0.00024 -0.00024 -0.00015 -0.00015 -0.00018 -0.00028 -0.00021 -0.00052 -0.00062 -0.00056 -0.00044 -0.00057 -0.00014 -0.00026 -0.00015 -0.00013 -0.00018 -0.00016 0.00010 0.00009 0.00006 0.00016 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2.65779 1.91700 2.88987 2.89368 2.05759 2.81520 2.65433 2.64572 2.63911 2.06393 2.06619 2.05963 2.06340 2.06260 2.06483 2.62097 2.04579 2.62475 2.04943 2.64086 2.04648 2.04832 2.08909 1.91277 1.93903 1.91829 1.86755 1.69616 2.06589 2.09698 2.08460 2.03631 1.93679 2.04650 1.93461 1.96257 1.78092 1.98228 1.90160 1.88953 2.10442 2.12869 2.04903 2.14504 2.06046 2.07663 2.07508 2.10777 2.09957 1.92883 1.90393 1.94676 1.88880 1.89872 1.89562 1.95391 1.93788 1.89756 1.89836 1.88191 1.89245 2.10933 2.05652 2.11727 2.09018 2.08951 2.10349 2.08677 2.09750 2.09891 2.10380 2.08282 2.09652 1.66068 -1.19548 -0.66912 2.75790 -2.60724 0.81978 1.01468 -1.39124 -2.95912 0.91815 -0.97957 2.89769 1.39650 -0.84351 -2.86411 -2.02845 2.01472 -0.00587 2.85775 -0.33218 0.00464 3.09789 0.65830 -2.52525 3.01761 -0.16595 0.92624 3.00081 -1.18837 -3.12764 -1.05307 1.04094 -1.02007 1.05451 -3.13468 1.21947 -0.90594 -2.98647 -0.99527 -3.12069 1.08197 -3.10963 1.04815 -1.03238 2.90361 -0.18811 -0.18892 3.00254 0.01820 -3.08163 3.10949 0.00966 3.08687 -0.04290 -0.00687 -3.13663 -3.10095 0.04350 -0.00191 -3.14064 -0.00366 3.13987 3.12570 -0.01396 -0.00881 -3.13969 3.12989 -0.00099 0.01160 -3.14079 -3.13193 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001624 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.152835e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4537 1.4508 1.7 1.6898 1.216 1.5032 1.4113 1.4064 1.0144 1.5293 1.5313 1.0888 1.4897 1.4046 1.4 1.3965 1.0922 1.0934 1.0899 1.0919 1.0915 1.0927 1.387 1.0826 1.389 1.0845 1.3975 1.083 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 119.6954 109.5942 111.0986 109.9099 107.001 97.1853 118.3639 120.1574 119.4398 116.6766 110.9712 117.2559 110.8458 112.4484 102.0406 113.5737 108.953 108.2615 120.5771 121.9607 117.4021 122.9014 118.0553 118.9829 118.8925 120.7669 120.2965 110.5138 109.0869 111.5395 108.2206 108.7885 108.6131 111.9507 111.0331 108.7208 108.7682 107.8257 108.43 120.8555 117.8302 121.3108 119.7581 119.7208 120.5209 119.5633 120.1776 120.259 120.5392 119.3362 120.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 95.1448 -68.5312 -38.3427 157.9813 -149.3875 46.9365 58.1484 -79.707 -169.5355 52.609 -56.1156 166.029 80.0203 -48.3214 -164.0939 -116.1838 115.4745 -0.298 163.7692 -18.9939 0.2682 177.505 37.7261 -144.6796 172.9118 -9.494 53.0624 171.9267 -68.0945 -179.2068 -60.3425 59.6363 -58.4545 60.4098 -179.6113 69.8735 -51.9041 -171.1097 -57.0228 -178.8004 61.994 -178.1634 60.059 -59.1466 166.352 -10.7908 -10.8439 172.0132 1.0393 -176.5665 178.1569 0.5511 176.8666 -2.4561 -0.3912 -179.7139 -177.6688 2.4947 -0.1083 -179.9447 -0.2105 179.9007 179.0884 -0.8004 -0.505 -179.8912 179.3301 -0.0561 0.6647 -179.9539 -179.4465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.046783 3.825519 3.149240 2.654577 0.000000 3.286438 3.095433 3.780976 3.692652 2.730665 4.810246 2.176209 3.478520 4.627940 5.192344 3.504568 1.091482 5.586795 6.491574 6.803869 7.191538 2.486392 5.528151 4.326851 3.800138 3.824931 1.774957 0.000000 4.189578 4.456415 4.156918 4.431303 3.445804 5.699322 2.147732 4.396578 5.745363 6.287356 2.809132 1.092659 6.777936 7.663841 8.063864 8.447421 2.446427 6.393589 3.793439 2.607038 3.190654 1.765391 1.771812 0.000000 4.945935 5.058883 6.272831 2.465979 4.023849 4.550524 5.042911 2.630926 2.132444 3.386229 6.072594 5.951105 1.082588 3.869885 2.157843 3.397927 4.625090 5.419632 5.771604 6.821876 6.685036 6.603415 5.558711 6.693281 0.000000 4.193874 4.469406 5.043608 5.741090 4.950643 2.667449 6.424586 4.690267 3.409812 2.151344 6.906373 7.183865 3.872105 1.084512 3.404693 2.153000 6.872264 2.407135 6.649779 7.994102 6.743746 7.077511 7.108564 8.237189 4.954344 0.000000 6.231289 6.226354 7.561504 4.840323 5.852348 5.281074 7.139058 4.623702 3.404501 3.875199 8.046209 8.024163 2.146285 3.400148 1.082952 2.156605 6.922650 5.826958 7.656770 8.930867 8.462983 8.479455 7.614655 8.894913 2.494006 4.298952 0.000000 5.933732 5.987084 7.068391 6.062920 6.182991 4.573270 7.659535 5.365909 3.878458 3.388608 8.357353 8.501941 3.389841 2.139941 2.155957 1.083924 7.787611 4.687305 7.985151 9.386736 8.466492 8.655542 8.225661 9.509010 4.299629 2.470815 2.487139 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8886,-1.1994,.2297;.6468,-1.388,1.6507;1.9553,-1.936,-.4218;.0643,2.518,.0551;1.0412,.46,-.1072;-.5175,-1.4688,-.6677;2.4207,1.0555,-.1527;-.0788,1.3116,.0024;-1.4266,.6773,-.0138;-1.6314,-.6707,-.3509;3.0959,.7628,-1.4932;3.2686,.6599,1.0595;-2.5371,1.4835,.2639;-2.9256,-1.1914,-.418;-3.8234,.9685,.2014;-4.0135,-.3713,-.1477;2.2099,2.1218,-.0882;-.6796,-2.4615,-.7993;2.4557,1.0762,-2.3207;4.0315,1.3255,-1.5527;3.3202,-.2979,-1.6051;3.543,-.3968,1.0383;2.7399,.8668,1.9917;4.1911,1.2453,1.0482;-2.358,2.5207,.517;-3.0729,-2.2338,-.6783;-4.6744,1.6015,.4199;-5.0148,-.7829,-.2; 0.9471294 0.3921644 0.3187544 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 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= 432 RedAO= T EigKep= 1.44D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.50D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 -9.74885461e-01 -3.79410645e-01 -6.66751736e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000797746 -0.003311132 0.004670017 0.001363324 -0.002555371 -0.016033429 -0.010623895 -0.006916886 0.004400837 -0.002951376 0.016793089 -0.000812983 -0.003737393 0.001368942 0.002409394 0.001958484 -0.005724179 0.007051972 -0.005669142 0.004929235 0.000056392 0.007828081 -0.005365994 -0.000167305 -0.000969086 0.002459649 -0.000573438 0.003906748 0.000250664 0.000466903 -0.002155770 -0.000459070 0.003951188 -0.003143556 0.000185631 -0.003975317 0.001133568 0.005317454 -0.001884054 0.001434366 -0.004996647 0.001056466 0.003575176 0.003104116 -0.000989269 0.005026008 -0.002421056 0.000644055 0.002133370 0.000631398 -0.000241156 -0.001504037 -0.001413334 -0.000584801 0.001639428 0.000335781 0.001263645 -0.001772748 0.001510456 -0.000190180 0.000757954 -0.002550386 -0.000892458 0.000767064 -0.002275626 0.000864658 0.001645038 0.000087873 -0.001044681 -0.001715536 0.001317517 0.000499292 -0.001781948 0.000805726 -0.000090497 -0.000529420 -0.001281424 0.000408984 0.001178937 0.000855632 -0.000329358 0.001408614 -0.000682059 0.000065124 0.016793089 0.003878016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1121.86029745434 -1121.86029966356 -0.000002209220 -1121.86029955849 0.000000105071 -1121.86029971394 -0.000000155453 -1121.86029971464 -0.000000000702 -1121.86029971543 -0.000000000788 -1121.86029971554 -0.000000000109 -1121.86029971541 0.000000000126 -1121.86029971551 -0.000000000095 -1121.86029971538 0.000000000130 -1121.86029971550 -0.000000000120 -1121.86029972 11 1.118417874279e+03 -5.290419171766e+03 1.721946734903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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) PT17153S Tue Apr 4 13:31:25 2023 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.538144 -0.042439 -0.186238 -0.271907 -0.123443 -0.449051 -0.358439 -0.299724 2.092709 -0.946691 -0.428629 -0.365557 -0.644838 -0.197910 -0.089286 -0.257401 0.198589 0.335259 0.143984 0.143587 0.179371 0.182205 0.167702 0.148354 0.154308 0.110324 0.131902 0.135115 -0.00000 -89.11290 -19.14977 -19.14571 -19.12006 -14.38766 -14.38299 -10.31053 -10.26050 -10.23176 -10.21411 -10.20881 -10.20699 -10.20376 -10.19677 -10.17063 -10.16672 -8.17226 -6.13514 -6.13476 -6.13375 -1.16480 -1.07401 -1.04379 -0.99098 -0.95330 -0.88310 -0.81076 -0.78668 -0.77831 -0.70442 -0.69985 -0.68036 -0.65328 -0.62050 -0.60143 -0.57031 -0.55086 -0.52461 -0.50586 -0.49463 -0.49303 -0.48315 -0.46280 -0.46192 -0.45550 -0.44989 -0.43034 -0.41223 -0.40740 -0.40250 -0.40098 -0.38453 -0.38171 -0.37137 -0.36884 -0.36537 -0.35377 -0.34090 -0.32766 -0.29454 -0.28748 -0.28498 -0.25879 -0.07495 -0.03814 -0.01484 0.00177 0.00217 0.01030 0.02183 0.02578 0.02871 0.03233 0.03713 0.04093 0.04652 0.04980 0.05521 0.05737 0.06397 0.06754 0.07124 0.07724 0.08213 0.08640 0.09165 0.09795 0.10108 0.10897 0.11059 0.11566 0.11986 0.12179 0.12867 0.13144 0.13271 0.14269 0.14665 0.14957 0.15250 0.15608 0.16099 0.16228 0.16425 0.16876 0.17515 0.18174 0.18373 0.18616 0.19237 0.19475 0.19984 0.20565 0.20982 0.21139 0.21516 0.21839 0.22419 0.22498 0.22999 0.23451 0.23799 0.23979 0.24913 0.25355 0.25479 0.26155 0.26570 0.26749 0.27585 0.27802 0.28100 0.28570 0.28983 0.29610 0.30457 0.30935 0.31103 0.32160 0.32272 0.32539 0.33060 0.33388 0.34064 0.34619 0.35437 0.36005 0.36258 0.37484 0.38341 0.38934 0.39414 0.40950 0.41504 0.42636 0.43255 0.44066 0.45202 0.45771 0.46120 0.47528 0.48844 0.49505 0.50844 0.51117 0.53061 0.53656 0.54147 0.55047 0.56178 0.57019 0.57833 0.58127 0.58643 0.60870 0.60931 0.61576 0.62223 0.63109 0.64472 0.65565 0.65710 0.66325 0.66785 0.67858 0.68535 0.69299 0.69580 0.70515 0.71331 0.72389 0.72677 0.73735 0.74078 0.74594 0.76267 0.76920 0.77806 0.78954 0.79894 0.81828 0.82974 0.83574 0.85122 0.86093 0.86887 0.87480 0.89106 0.89681 0.90318 0.92714 0.93304 0.93921 0.96375 0.97902 0.98611 0.99607 1.00608 1.01479 1.01934 1.03493 1.04469 1.06282 1.06418 1.07642 1.09484 1.10840 1.12370 1.13885 1.14566 1.16204 1.16982 1.18368 1.19377 1.20081 1.21186 1.22139 1.23449 1.24890 1.26024 1.28393 1.29958 1.30750 1.33153 1.36259 1.40553 1.41567 1.42940 1.45369 1.45825 1.47503 1.48031 1.48787 1.49041 1.50587 1.51359 1.53590 1.54146 1.54369 1.54526 1.54961 1.56885 1.58618 1.61143 1.61396 1.62382 1.63295 1.63652 1.65391 1.65813 1.67854 1.69196 1.71288 1.72355 1.72961 1.74047 1.75004 1.75657 1.77382 1.79253 1.80235 1.82054 1.84053 1.84749 1.86487 1.86919 1.88658 1.89406 1.90236 1.91320 1.92285 1.94402 1.94541 1.95687 1.97149 1.99306 2.01339 2.02623 2.03325 2.05049 2.06874 2.09603 2.10645 2.14248 2.17752 2.19659 2.20901 2.22899 2.23360 2.26330 2.28130 2.30326 2.35221 2.35935 2.38106 2.39038 2.41537 2.42306 2.46349 2.46813 2.47988 2.49819 2.51098 2.52515 2.52708 2.55560 2.56726 2.57535 2.58874 2.60929 2.63254 2.65755 2.66003 2.68469 2.68649 2.70621 2.71418 2.71553 2.72664 2.74014 2.74781 2.75734 2.76459 2.79159 2.80189 2.80451 2.81395 2.82574 2.83085 2.84572 2.85321 2.86480 2.87668 2.88886 2.90103 2.90642 2.92488 2.93988 2.94592 2.95603 2.96019 2.97914 3.00268 3.00897 3.06924 3.13662 3.16483 3.17520 3.20181 3.20761 3.31966 3.34323 3.37158 3.39252 3.42188 3.42888 3.48352 3.51641 3.55134 3.58714 3.61094 3.62705 3.65986 3.77429 3.78612 3.83798 3.84217 3.85438 3.90780 3.92520 3.94941 4.01336 4.05768 4.06762 4.15094 4.29358 4.30286 4.35216 4.47477 4.82281 4.86946 4.94027 5.02808 5.06583 5.07522 5.09457 5.11864 5.18041 5.26726 5.31558 5.77349 8.17117 17.35886 17.41275 17.51203 23.57681 23.81458 23.85628 23.91498 23.93735 23.96870 23.99813 24.03049 24.07476 24.16865 35.49379 35.55354 49.86743 49.91088 50.03579 189.27651 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.497888 -0.048264 -0.189551 -0.268244 -0.118528 -0.388210 -0.369087 -0.308655 2.036052 -1.019064 -0.415769 -0.364106 -0.577961 -0.132065 -0.116307 -0.246583 0.200052 0.319309 0.145044 0.143172 0.180042 0.182959 0.168393 0.148989 0.156750 0.111916 0.134437 0.137388 -0.00000 -1.02884529e+00 -3.42533339e-01 -5.75647609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6151 -0.8706 -1.4632 3.1205 -86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484 13.4393 -4.9982 -8.4411 8.8451 0.5136 4.6484 -23.3873 -39.9781 -2.5991 -19.6974 17.0244 5.5612 12.1385 5.4337 -5.5879 -8.9093 -2985.7686 -1137.1121 -447.4938 39.1484 -0.6314 23.1251 23.9425 -3.1880 7.3061 -699.9491 -660.6676 -266.6247 17.1550 4.5398 4.2232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1121.8602997 1.718E-9 6.029E-6 9.8511138,-3.507792,-6.3433218,-6.7126642,0.3190219,-3.4489064 C01 [X(C10H12N2O3S1)] 1.0237618 -0.3590378 0.5746524 -0.000004882 -0.000006996 -0.000020016 -0.000004562 0.000005510 0.000010369 0.000003673 0.000009979 -0.000008033 -0.000010132 0.000004165 -0.000000038 -0.000005957 -0.000006702 0.000028346 -0.000002344 -0.000005469 0.000013749 -0.000003870 -0.000000782 -0.000007429 -0.000003439 0.000000465 -0.000014379 0.000010837 -0.000005994 0.000002834 0.000010930 0.000002842 -0.000007389 0.000008526 0.000000169 -0.000002990 0.000002234 0.000005374 0.000007127 -0.000001349 0.000001580 -0.000000163 0.000001862 0.000000541 -0.000001532 0.000000423 0.000004963 -0.000002004 0.000000982 -0.000008129 0.000000120 0.000002664 0.000003817 0.000002957 -0.000001113 -0.000000926 -0.000003036 0.000000894 0.000000429 0.000002014 -0.000003352 -0.000001427 0.000002730 -0.000001400 -0.000001473 0.000002007 -0.000000480 -0.000001483 -0.000000522 -0.000000279 0.000000820 -0.000001471 -0.000000682 0.000003078 0.000000566 0.000000736 -0.000000555 0.000000307 -0.000001326 -0.000002284 -0.000001492 0.000001024 -0.000000888 -0.000000381 0.000000381 -0.000000624 -0.000002250 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9275,-1.1934,-.2272;-.684,-1.3703,-1.6494;-2.0035,-1.9253,.4143;-.0648,2.5132,-.0133;-1.0636,.464,.126;.4736,-1.4865,.6708;-2.4368,1.0734,.1742;.0655,1.3049,.0277;1.4066,.6564,.0407;1.5965,-.697,.3647;-3.1184,.7744,1.51;-3.2858,.6989,-1.0439;2.5261,1.4536,-.2262;2.885,-1.2318,.4297;3.8068,.9246,-.1657;3.9821,-.4205,.1703;-2.2148,2.1381,.1209;.6249,-2.4822,.7928;-2.4771,1.0727,2.3422;-4.0483,1.3462,1.5729;-3.354,-.285,1.6107;-3.5712,-.355,-1.034;-2.7527,.9096,-1.9728;-4.2022,1.2938,-1.0291;2.3586,2.4952,-.4693;3.0208,-2.2783,.6799;4.665,1.5509,-.3759;4.9789,-.8431,.2209; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization bentazon CONF1 gas EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9275,-1.1934,-.2272;-.684,-1.3703,-1.6494;-2.0035,-1.9253,.4143;-.0648,2.5132,-.0133;-1.0636,.464,.126;.4736,-1.4865,.6708;-2.4368,1.0734,.1742;.0655,1.3049,.0277;1.4066,.6564,.0407;1.5965,-.697,.3647;-3.1184,.7744,1.51;-3.2858,.6989,-1.0439;2.5261,1.4536,-.2262;2.885,-1.2318,.4297;3.8068,.9246,-.1657;3.9821,-.4205,.1703;-2.2148,2.1381,.1209;.6249,-2.4822,.7928;-2.4771,1.0727,2.3422;-4.0483,1.3462,1.5729;-3.354,-.285,1.6107;-3.5712,-.355,-1.034;-2.7527,.9096,-1.9728;-4.2022,1.2938,-1.0291;2.3586,2.4952,-.4693;3.0208,-2.2783,.6799;4.665,1.5509,-.3759;4.9789,-.8431,.2209; Optimization bentazon CONF1 gas 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/gas/CONF1/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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4537 1.4508 1.7 1.6898 1.216 1.5032 1.4113 1.4064 1.0144 1.5293 1.5313 1.0888 1.4897 1.4046 1.4 1.3965 1.0922 1.0934 1.0899 1.0919 1.0915 1.0927 1.387 1.0826 1.389 1.0845 1.3975 1.083 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 119.6954 109.5942 111.0986 109.9099 107.001 97.1853 118.3639 120.1574 119.4398 116.6766 110.9712 117.2559 110.8458 112.4484 102.0406 113.5737 108.953 108.2615 120.5771 121.9607 117.4021 122.9014 118.0553 118.9829 118.8925 120.7669 120.2965 110.5138 109.0869 111.5395 108.2206 108.7885 108.6131 111.9507 111.0331 108.7208 108.7682 107.8257 108.43 120.8555 117.8302 121.3108 119.7581 119.7208 120.5209 119.5633 120.1776 120.259 120.5392 119.3362 120.1217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 95.1448 -68.5312 -38.3427 157.9813 -149.3875 46.9365 58.1484 -79.707 -169.5355 52.609 -56.1156 166.029 80.0203 -48.3214 -164.0939 -116.1838 115.4745 -0.298 163.7692 -18.9939 0.2682 177.505 37.7261 -144.6796 172.9118 -9.494 53.0624 171.9267 -68.0945 -179.2068 -60.3425 59.6363 -58.4545 60.4098 -179.6113 69.8735 -51.9041 -171.1097 -57.0228 -178.8004 61.994 -178.1634 60.059 -59.1466 166.352 -10.7908 -10.8439 172.0132 1.0393 -176.5665 178.1569 0.5511 176.8666 -2.4561 -0.3912 -179.7139 -177.6688 2.4947 -0.1083 -179.9447 -0.2105 179.9007 179.0884 -0.8004 -0.505 -179.8912 179.3301 -0.0561 0.6647 -179.9539 -179.4465 -0.0652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00185 0.00286 0.00328 0.00433 0.00615 0.00808 0.01148 0.01336 0.01669 0.01728 0.02007 0.02150 0.02235 0.02436 0.02732 0.02863 0.03825 0.04435 0.04522 0.04574 0.04589 0.04684 0.05084 0.05633 0.07974 0.10612 0.11105 0.11720 0.12022 0.12225 0.12251 0.12363 0.12489 0.12742 0.12855 0.13752 0.14022 0.15194 0.15385 0.17624 0.18013 0.19042 0.19284 0.19375 0.20013 0.20895 0.21077 0.21450 0.22107 0.23795 0.25661 0.27676 0.28918 0.29587 0.31341 0.33391 0.33516 0.33635 0.33729 0.33820 0.34462 0.34635 0.35036 0.35482 0.35824 0.36090 0.36219 0.37415 0.40439 0.42010 0.44703 0.45054 0.45215 0.46760 0.50530 0.60166 0.61304 0.81015 Angle between quadratic step and forces= 71.85 degrees. 1 2 0.00056292 0.00000026 0.00000015 0.00000005 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 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 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 2.74708 2.74168 3.21261 3.19321 2.29787 2.84058 2.66695 2.65779 1.91700 2.88989 2.89370 2.05758 2.81517 2.65432 2.64570 2.63909 2.06393 2.06619 2.05963 2.06339 2.06260 2.06483 2.62099 2.04580 2.62477 2.04943 2.64084 2.04648 2.04832 2.08908 1.91278 1.93904 1.91829 1.86752 1.69620 2.06584 2.09714 2.08462 2.03639 1.93681 2.04650 1.93462 1.96260 1.78094 1.98224 1.90159 1.88952 2.10447 2.12862 2.04905 2.14503 2.06045 2.07664 2.07507 2.10778 2.09957 1.92883 1.90393 1.94673 1.88881 1.89872 1.89566 1.95391 1.93789 1.89754 1.89836 1.88191 1.89246 2.10933 2.05652 2.11727 2.09017 2.08952 2.10349 2.08677 2.09750 2.09891 2.10381 2.08281 2.09652 1.66059 -1.19610 -0.66921 2.75729 -2.60730 0.81920 1.01488 -1.39115 -2.95895 0.91820 -0.97940 2.89775 1.39662 -0.84337 -2.86398 -2.02779 2.01541 -0.00520 2.85831 -0.33151 0.00468 3.09805 0.65845 -2.52514 3.01788 -0.16570 0.92611 3.00069 -1.18847 -3.12775 -1.05318 1.04085 -1.02022 1.05435 -3.13481 1.21952 -0.90590 -2.98643 -0.99524 -3.12065 1.08200 -3.10954 1.04823 -1.03230 2.90339 -0.18834 -0.18926 3.00220 0.01814 -3.08167 3.10943 0.00962 3.08690 -0.04287 -0.00683 -3.13660 -3.10091 0.04354 -0.00189 -3.14063 -0.00367 3.13986 3.12568 -0.01397 -0.00881 -3.13969 3.12990 -0.00098 0.01160 -3.14079 -3.13193 -0.00114 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00008 -0.00001 0.00001 0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00002 0.00006 -0.00010 -0.00001 -0.00029 -0.00006 -0.00012 -0.00003 -0.00007 -0.00003 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00000 0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00031 0.00111 -0.00033 0.00109 -0.00035 0.00107 -0.00029 -0.00001 -0.00023 0.00005 -0.00027 0.00001 -0.00017 -0.00019 -0.00019 -0.00161 -0.00163 -0.00163 -0.00112 -0.00133 0.00030 0.00009 -0.00022 -0.00019 -0.00050 -0.00048 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 0.00013 0.00013 0.00011 -0.00000 0.00004 0.00002 -0.00000 0.00004 0.00002 -0.00001 0.00003 0.00002 0.00059 0.00052 0.00080 0.00073 -0.00002 -0.00004 0.00006 0.00003 0.00003 0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00008 -0.00001 0.00001 0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00002 0.00006 -0.00010 -0.00001 -0.00029 -0.00006 -0.00012 -0.00003 -0.00007 -0.00003 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00000 0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00031 0.00111 -0.00033 0.00109 -0.00035 0.00107 -0.00029 -0.00001 -0.00023 0.00005 -0.00027 0.00001 -0.00017 -0.00019 -0.00019 -0.00161 -0.00163 -0.00163 -0.00112 -0.00133 0.00030 0.00009 -0.00022 -0.00019 -0.00050 -0.00048 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 0.00013 0.00013 0.00011 -0.00000 0.00004 0.00002 -0.00000 0.00004 0.00002 -0.00001 0.00003 0.00002 0.00059 0.00052 0.00080 0.00073 -0.00002 -0.00004 0.00006 0.00003 0.00003 0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 2.74707 2.74165 3.21260 3.19329 2.29786 2.84059 2.66702 2.65784 1.91701 2.88988 2.89369 2.05759 2.81523 2.65434 2.64571 2.63910 2.06393 2.06620 2.05963 2.06341 2.06261 2.06483 2.62099 2.04579 2.62476 2.04943 2.64086 2.04648 2.04832 2.08909 1.91281 1.93903 1.91827 1.86758 1.69611 2.06583 2.09686 2.08456 2.03627 1.93678 2.04643 1.93460 1.96262 1.78093 1.98225 1.90158 1.88952 2.10446 2.12866 2.04900 2.14507 2.06043 2.07664 2.07510 2.10775 2.09957 1.92884 1.90392 1.94678 1.88881 1.89870 1.89561 1.95389 1.93790 1.89757 1.89834 1.88193 1.89245 2.10933 2.05652 2.11727 2.09018 2.08951 2.10349 2.08677 2.09750 2.09891 2.10380 2.08282 2.09652 1.66028 -1.19499 -0.66953 2.75838 -2.60765 0.82027 1.01459 -1.39116 -2.95918 0.91825 -0.97967 2.89776 1.39645 -0.84355 -2.86417 -2.02940 2.01378 -0.00683 2.85719 -0.33284 0.00498 3.09814 0.65823 -2.52533 3.01738 -0.16618 0.92620 3.00079 -1.18840 -3.12764 -1.05306 1.04094 -1.02010 1.05448 -3.13470 1.21952 -0.90586 -2.98641 -0.99524 -3.12062 1.08202 -3.10955 1.04826 -1.03229 2.90398 -0.18782 -0.18846 3.00293 0.01812 -3.08171 3.10948 0.00965 3.08693 -0.04285 -0.00687 -3.13665 -3.10094 0.04350 -0.00190 -3.14064 -0.00364 3.13988 3.12572 -0.01394 -0.00882 -3.13970 3.12990 -0.00098 0.01159 -3.14080 -3.13193 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002613 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.702685e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1328.2261874849 28 28 28 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 -0.0319246165 0.000000 1.453692 0.000000 1.450834 2.511525 0.000000 3.811661 4.259356 4.862224 0.000000 1.700041 2.580876 2.583590 2.283923 0.000000 1.689774 2.595583 2.528613 4.093389 2.542459 0.000000 2.752763 3.517049 3.039377 2.781070 1.503171 3.907746 0.000000 2.700470 3.245200 3.855423 1.215981 1.411290 2.893517 2.517270 0.000000 2.990260 3.366768 4.293412 2.369737 2.479160 2.420741 3.868288 1.489724 0.000000 2.639574 3.116244 3.804060 3.634362 2.912229 1.406441 4.408934 2.542722 1.404605 0.000000 3.419123 4.528594 3.119605 3.829959 2.496839 4.326481 1.529262 3.551962 4.759088 5.070270 0.000000 3.131981 3.378950 3.264510 3.837791 2.522344 4.674310 1.531280 3.570268 4.816323 5.269710 2.560569 0.000000 4.351354 4.506164 5.687230 2.807337 3.740281 3.696275 4.993573 2.478164 1.400045 2.416357 5.944515 5.917509 0.000000 3.868834 4.132773 4.937393 4.787783 4.308028 2.436790 5.805260 3.813943 2.429488 1.396547 6.421285 6.631564 2.787607 0.000000 5.186868 5.257001 6.497535 4.187669 4.900857 4.198141 6.254666 3.765577 2.423968 2.792256 7.126728 7.150354 1.386967 2.419661 0.000000 4.985888 5.097642 6.176607 5.001753 5.122778 3.700908 6.590437 4.282147 2.794543 2.409384 7.323924 7.453120 2.406079 1.388968 1.397473 0.000000 3.588449 4.217368 4.079397 2.186573 2.031724 4.546139 1.088825 2.429528 3.913602 4.756400 2.146114 2.138988 4.802649 6.120391 6.149361 6.704452 0.000000 2.260840 2.985631 2.713272 5.106792 3.460553 1.014432 4.732808 3.903905 3.320766 2.077003 5.013223 5.365301 4.488157 2.608244 4.759161 3.988541 5.464620 0.000000 3.760135 5.011660 3.595736 3.666381 2.698156 4.248509 2.168437 3.446145 4.533587 4.861787 1.092184 3.501403 5.636870 6.141702 6.767541 6.976238 2.477449 4.965960 0.000000 4.407846 5.392660 4.028159 4.443607 3.432198 5.411550 2.151200 4.394604 5.707799 6.123559 1.093380 2.801482 6.816970 7.484832 8.056245 8.341139 2.469181 6.091277 1.770629 0.000000 3.176699 4.351485 2.438455 4.613706 2.830448 4.120397 2.179547 4.089900 5.100501 5.121566 1.089911 2.831949 6.401079 6.420019 7.476449 7.477424 3.064077 4.618326 1.774136 1.773162 0.000000 2.888473 3.121784 2.649781 4.643649 2.881803 4.532911 2.187942 4.136239 5.192028 5.364627 2.820063 1.091901 6.411073 6.677881 7.538398 7.648992 3.064199 5.046783 3.825519 3.149240 2.654577 0.000000 3.286438 3.095433 3.780976 3.692652 2.730665 4.810246 2.176209 3.478520 4.627940 5.192344 3.504568 1.091482 5.586795 6.491574 6.803869 7.191538 2.486392 5.528151 4.326851 3.800138 3.824931 1.774957 0.000000 4.189578 4.456415 4.156918 4.431303 3.445804 5.699322 2.147732 4.396578 5.745363 6.287356 2.809132 1.092659 6.777936 7.663841 8.063864 8.447421 2.446427 6.393589 3.793439 2.607038 3.190654 1.765391 1.771812 0.000000 4.945935 5.058883 6.272831 2.465979 4.023849 4.550524 5.042911 2.630926 2.132444 3.386229 6.072594 5.951105 1.082588 3.869885 2.157843 3.397927 4.625090 5.419632 5.771604 6.821876 6.685036 6.603415 5.558711 6.693281 0.000000 4.193874 4.469406 5.043608 5.741090 4.950643 2.667449 6.424586 4.690267 3.409812 2.151344 6.906373 7.183865 3.872105 1.084512 3.404693 2.153000 6.872264 2.407135 6.649779 7.994102 6.743746 7.077511 7.108564 8.237189 4.954344 0.000000 6.231289 6.226354 7.561504 4.840323 5.852348 5.281074 7.139058 4.623702 3.404501 3.875199 8.046209 8.024163 2.146285 3.400148 1.082952 2.156605 6.922650 5.826958 7.656770 8.930867 8.462983 8.479455 7.614655 8.894913 2.494006 4.298952 0.000000 5.933732 5.987084 7.068391 6.062920 6.182991 4.573270 7.659535 5.365909 3.878458 3.388608 8.357353 8.501941 3.389841 2.139941 2.155957 1.083924 7.787611 4.687305 7.985151 9.386736 8.466492 8.655542 8.225661 9.509010 4.299629 2.470815 2.487139 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8886,-1.1994,.2297;.6468,-1.388,1.6507;1.9553,-1.936,-.4218;.0643,2.518,.0551;1.0412,.46,-.1072;-.5175,-1.4688,-.6677;2.4207,1.0555,-.1527;-.0788,1.3116,.0024;-1.4266,.6773,-.0138;-1.6314,-.6707,-.3509;3.0959,.7628,-1.4932;3.2686,.6599,1.0595;-2.5371,1.4835,.2639;-2.9256,-1.1914,-.418;-3.8234,.9685,.2014;-4.0135,-.3713,-.1477;2.2099,2.1218,-.0882;-.6796,-2.4615,-.7993;2.4557,1.0762,-2.3207;4.0315,1.3255,-1.5527;3.3202,-.2979,-1.6051;3.543,-.3968,1.0383;2.7399,.8668,1.9917;4.1911,1.2453,1.0482;-2.358,2.5207,.517;-3.0729,-2.2338,-.6783;-4.6744,1.6015,.4199;-5.0148,-.7829,-.2; 0.9471294 0.3921644 0.3187544 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= 432 RedAO= T EigKep= 1.44D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.50D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.86029971539 -1121.86029971538 0.000000000015 -1121.86029972 2 1.118417874322e+03 -5.290419172072e+03 1.721946735166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419064896. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.66D-14 1.15D-09 XBig12= 2.07D+02 7.61D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.66D-14 1.15D-09 XBig12= 5.18D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 2.66D-14 1.15D-09 XBig12= 4.48D-01 8.32D-02. 84 vectors produced by pass 3 Test12= 2.66D-14 1.15D-09 XBig12= 1.79D-03 4.59D-03. 84 vectors produced by pass 4 Test12= 2.66D-14 1.15D-09 XBig12= 5.70D-06 2.99D-04. 78 vectors produced by pass 5 Test12= 2.66D-14 1.15D-09 XBig12= 1.12D-08 1.02D-05. 33 vectors produced by pass 6 Test12= 2.66D-14 1.15D-09 XBig12= 1.41D-11 3.91D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.15D-09 XBig12= 1.84D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 534 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.798 -0.787 156.230 -2.245 7.386 109.283 285.988 -6.629 274.158 -8.275 20.472 175.453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11901S Tue Apr 4 13:56:16 2023 -89.11290 -19.14977 -19.14571 -19.12006 -14.38766 -14.38299 -10.31053 -10.26050 -10.23176 -10.21411 -10.20881 -10.20699 -10.20376 -10.19677 -10.17063 -10.16672 -8.17226 -6.13514 -6.13476 -6.13375 -1.16480 -1.07401 -1.04379 -0.99098 -0.95330 -0.88310 -0.81076 -0.78668 -0.77831 -0.70442 -0.69985 -0.68036 -0.65328 -0.62050 -0.60143 -0.57031 -0.55086 -0.52461 -0.50586 -0.49463 -0.49303 -0.48315 -0.46280 -0.46192 -0.45550 -0.44989 -0.43034 -0.41223 -0.40740 -0.40250 -0.40098 -0.38453 -0.38171 -0.37137 -0.36884 -0.36537 -0.35377 -0.34090 -0.32766 -0.29454 -0.28748 -0.28498 -0.25879 -0.07495 -0.03814 -0.01484 0.00177 0.00217 0.01030 0.02183 0.02578 0.02871 0.03233 0.03713 0.04093 0.04652 0.04980 0.05521 0.05737 0.06397 0.06754 0.07124 0.07724 0.08213 0.08640 0.09165 0.09795 0.10108 0.10897 0.11059 0.11566 0.11986 0.12179 0.12867 0.13144 0.13271 0.14269 0.14665 0.14957 0.15250 0.15608 0.16099 0.16228 0.16425 0.16876 0.17515 0.18174 0.18373 0.18616 0.19237 0.19475 0.19984 0.20565 0.20982 0.21139 0.21516 0.21839 0.22419 0.22498 0.22999 0.23451 0.23799 0.23979 0.24913 0.25355 0.25479 0.26155 0.26570 0.26749 0.27585 0.27802 0.28100 0.28570 0.28983 0.29610 0.30457 0.30935 0.31103 0.32160 0.32272 0.32539 0.33060 0.33388 0.34064 0.34619 0.35437 0.36005 0.36258 0.37484 0.38341 0.38934 0.39414 0.40950 0.41504 0.42636 0.43255 0.44066 0.45202 0.45771 0.46120 0.47528 0.48844 0.49505 0.50844 0.51117 0.53061 0.53656 0.54147 0.55047 0.56178 0.57019 0.57833 0.58127 0.58643 0.60870 0.60931 0.61576 0.62223 0.63109 0.64472 0.65565 0.65710 0.66325 0.66785 0.67858 0.68535 0.69299 0.69580 0.70515 0.71331 0.72389 0.72677 0.73735 0.74078 0.74594 0.76267 0.76920 0.77806 0.78954 0.79894 0.81828 0.82974 0.83574 0.85122 0.86093 0.86887 0.87480 0.89106 0.89681 0.90318 0.92714 0.93304 0.93921 0.96375 0.97902 0.98611 0.99607 1.00608 1.01479 1.01934 1.03493 1.04469 1.06282 1.06418 1.07642 1.09484 1.10840 1.12370 1.13885 1.14566 1.16204 1.16982 1.18368 1.19377 1.20081 1.21186 1.22139 1.23449 1.24890 1.26024 1.28393 1.29958 1.30750 1.33153 1.36259 1.40553 1.41567 1.42940 1.45369 1.45825 1.47503 1.48031 1.48787 1.49041 1.50587 1.51359 1.53590 1.54146 1.54369 1.54526 1.54961 1.56885 1.58618 1.61143 1.61396 1.62382 1.63295 1.63652 1.65391 1.65813 1.67854 1.69196 1.71288 1.72355 1.72961 1.74047 1.75004 1.75657 1.77382 1.79253 1.80235 1.82054 1.84053 1.84749 1.86487 1.86919 1.88658 1.89406 1.90236 1.91320 1.92285 1.94402 1.94541 1.95687 1.97149 1.99306 2.01339 2.02623 2.03325 2.05049 2.06874 2.09603 2.10645 2.14248 2.17752 2.19659 2.20901 2.22899 2.23360 2.26330 2.28130 2.30326 2.35221 2.35935 2.38106 2.39038 2.41537 2.42306 2.46349 2.46813 2.47988 2.49819 2.51098 2.52515 2.52708 2.55560 2.56726 2.57535 2.58874 2.60929 2.63254 2.65755 2.66003 2.68469 2.68649 2.70621 2.71418 2.71553 2.72664 2.74014 2.74781 2.75734 2.76459 2.79159 2.80189 2.80451 2.81395 2.82574 2.83085 2.84572 2.85321 2.86480 2.87668 2.88886 2.90103 2.90642 2.92488 2.93988 2.94592 2.95603 2.96019 2.97914 3.00268 3.00897 3.06924 3.13662 3.16483 3.17520 3.20181 3.20761 3.31966 3.34323 3.37158 3.39252 3.42188 3.42888 3.48352 3.51641 3.55134 3.58714 3.61094 3.62705 3.65986 3.77429 3.78612 3.83798 3.84217 3.85438 3.90780 3.92520 3.94941 4.01336 4.05768 4.06762 4.15094 4.29358 4.30286 4.35216 4.47477 4.82281 4.86946 4.94027 5.02808 5.06583 5.07522 5.09457 5.11864 5.18041 5.26726 5.31558 5.77349 8.17117 17.35886 17.41275 17.51203 23.57681 23.81458 23.85628 23.91498 23.93735 23.96870 23.99813 24.03049 24.07476 24.16865 35.49379 35.55354 49.86743 49.91088 50.03579 189.27651 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.497888 -0.048264 -0.189551 -0.268244 -0.118528 -0.388210 -0.369087 -0.308655 2.036052 -1.019064 -0.415769 -0.364106 -0.577961 -0.132065 -0.116307 -0.246583 0.200052 0.319309 0.145044 0.143172 0.180042 0.182959 0.168393 0.148989 0.156750 0.111916 0.134437 0.137388 -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 S O O O N N C C C C C C C C C C 0.497888 -0.048264 -0.189551 -0.268244 -0.118528 -0.068900 -0.169035 -0.308655 2.036052 -1.019064 0.052489 0.136234 -0.421210 -0.020149 0.018131 -0.109194 0.00000 -1.02884531e+00 -3.42533304e-01 -5.75647606e-01 2.09797649e+02 -7.86702502e-01 1.56229578e+02 -2.24535702e+00 7.38576968e+00 1.09282582e+02 -4.2471 -1.7186 -0.0023 -0.0018 -0.0017 3.7593 45.4772 54.3617 77.8349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4769 54.3614 77.8340 127.0213 141.6651 190.4020 238.3300 242.7762 246.4548 265.7570 275.2702 305.2484 348.1925 367.0092 390.3907 422.7986 432.6320 471.3122 486.5917 498.3333 502.1974 547.2475 576.4303 585.5157 639.1220 669.9004 701.8150 769.5366 796.8335 823.8712 843.1548 876.4000 879.6605 925.3704 950.3762 958.4342 965.8347 979.4830 1004.9281 1062.7423 1115.2487 1123.0643 1154.3134 1158.1220 1164.7725 1195.0207 1214.1345 1243.6592 1276.4004 1298.8537 1322.0406 1345.9225 1367.3278 1393.8085 1410.7379 1412.7508 1432.2028 1486.4757 1495.3752 1499.7801 1506.6223 1518.6999 1519.3062 1622.4599 1647.3482 1729.1587 3035.5504 3039.5849 3097.8699 3099.5213 3109.6835 3119.5798 3134.4827 3165.2859 3179.6419 3192.2698 3206.0464 3559.4898 4.1626 3.3830 6.9765 4.9976 4.6383 4.1155 1.3395 3.1927 4.0681 1.3461 2.3493 4.3904 6.2322 6.6995 2.6637 3.5778 3.3823 3.1085 3.4658 6.8988 4.4742 3.7400 9.3483 4.5288 5.6545 6.5769 4.1279 1.5721 3.0805 4.9562 4.0738 2.3199 2.4875 2.9621 1.5368 2.8961 1.2426 1.3691 1.3217 2.4073 3.4684 10.0164 1.9858 2.1890 2.0357 1.1412 2.0166 2.4047 2.4151 2.6182 10.1308 5.0155 1.3016 1.2951 1.4026 1.2531 1.2255 1.0410 2.5427 1.0701 1.0448 1.1789 1.8595 6.2019 5.8986 12.1426 1.0361 1.0358 1.0943 1.1010 1.0981 1.1014 1.0982 1.0878 1.0907 1.0936 1.0952 1.0762 0.0051 0.0059 0.0249 0.0475 0.0548 0.0879 0.0448 0.1109 0.1456 0.0560 0.1049 0.2410 0.4452 0.5317 0.2392 0.3768 0.3730 0.4068 0.4835 1.0094 0.6648 0.6599 1.8301 0.9148 1.3608 1.7390 1.1979 0.5485 1.1524 1.9821 1.7063 1.0498 1.1341 1.4945 0.8178 1.5674 0.6830 0.7739 0.7864 1.6019 2.5417 7.4434 1.5590 1.7299 1.6272 0.9602 1.7515 2.1914 2.3182 2.6024 10.4323 5.3531 1.4337 1.4824 1.6446 1.4736 1.4811 1.3553 3.3500 1.4182 1.3973 1.6020 2.5290 9.6188 9.4313 21.3911 5.6251 5.6381 6.1875 6.2317 6.2562 6.3153 6.3570 6.4215 6.4971 6.5660 6.6324 8.0339 2.6206 1.6852 1.2116 0.5962 0.4225 1.3834 0.7026 0.4344 6.7082 0.7376 2.7145 5.9687 4.1463 9.4950 13.0309 11.5208 25.9288 31.8797 7.9836 21.5025 57.9921 13.1922 34.6845 24.7533 20.7748 2.9751 25.6165 67.2789 2.5393 5.8074 60.3759 8.9523 8.1223 1.8327 4.1420 36.2454 1.1529 1.2780 0.3537 22.1650 46.6294 249.1262 127.6984 11.4717 29.9105 10.5725 20.1553 48.7021 87.4063 186.4966 220.0594 31.4557 2.2711 13.9307 132.2072 21.2481 3.4324 0.9171 141.2639 5.2886 7.6826 5.0828 6.0762 5.6747 94.3817 310.1138 18.5655 19.6316 7.1014 18.1089 29.7919 4.3368 6.5891 3.3237 7.6222 6.4812 5.6795 56.2567 -0.01 0.00 -0.08 0.01 0.01 -0.07 -0.02 -0.01 -0.09 -0.00 0.01 -0.17 0.00 0.00 -0.09 -0.02 0.01 -0.05 0.01 0.00 0.06 -0.00 0.01 -0.12 -0.00 0.01 -0.05 -0.01 -0.00 -0.00 0.19 -0.04 0.16 -0.15 0.05 0.19 0.01 0.01 0.01 -0.01 -0.02 0.11 0.01 -0.01 0.12 -0.00 -0.02 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Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9275,-1.1934,-.2272;-.684,-1.3703,-1.6494;-2.0035,-1.9253,.4143;-.0648,2.5132,-.0133;-1.0636,.464,.126;.4736,-1.4865,.6708;-2.4368,1.0734,.1742;.0655,1.3049,.0277;1.4066,.6564,.0407;1.5965,-.697,.3647;-3.1184,.7744,1.51;-3.2858,.6989,-1.0439;2.5261,1.4536,-.2262;2.885,-1.2318,.4297;3.8068,.9246,-.1657;3.9821,-.4205,.1703;-2.2148,2.1381,.1209;.6249,-2.4822,.7928;-2.4771,1.0727,2.3422;-4.0483,1.3462,1.5729;-3.354,-.285,1.6107;-3.5712,-.355,-1.034;-2.7527,.9096,-1.9728;-4.2022,1.2938,-1.0291;2.3586,2.4952,-.4693;3.0208,-2.2783,.6799;4.665,1.5509,-.3759;4.9789,-.8431,.2209; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bentazon CONF1 gas 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1328.2261874849 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 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3.397927 4.625090 5.419632 5.771604 6.821876 6.685036 6.603415 5.558711 6.693281 0.000000 4.193874 4.469406 5.043608 5.741090 4.950643 2.667449 6.424586 4.690267 3.409812 2.151344 6.906373 7.183865 3.872105 1.084512 3.404693 2.153000 6.872264 2.407135 6.649779 7.994102 6.743746 7.077511 7.108564 8.237189 4.954344 0.000000 6.231289 6.226354 7.561504 4.840323 5.852348 5.281074 7.139058 4.623702 3.404501 3.875199 8.046209 8.024163 2.146285 3.400148 1.082952 2.156605 6.922650 5.826958 7.656770 8.930867 8.462983 8.479455 7.614655 8.894913 2.494006 4.298952 0.000000 5.933732 5.987084 7.068391 6.062920 6.182991 4.573270 7.659535 5.365909 3.878458 3.388608 8.357353 8.501941 3.389841 2.139941 2.155957 1.083924 7.787611 4.687305 7.985151 9.386736 8.466492 8.655542 8.225661 9.509010 4.299629 2.470815 2.487139 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8886,-1.1994,.2297;.6468,-1.388,1.6507;1.9553,-1.936,-.4218;.0643,2.518,.0551;1.0412,.46,-.1072;-.5175,-1.4688,-.6677;2.4207,1.0555,-.1527;-.0788,1.3116,.0024;-1.4266,.6773,-.0138;-1.6314,-.6707,-.3509;3.0959,.7628,-1.4932;3.2686,.6599,1.0595;-2.5371,1.4835,.2639;-2.9256,-1.1914,-.418;-3.8234,.9685,.2014;-4.0135,-.3713,-.1477;2.2099,2.1218,-.0882;-.6796,-2.4615,-.7993;2.4557,1.0762,-2.3207;4.0315,1.3255,-1.5527;3.3202,-.2979,-1.6051;3.543,-.3968,1.0383;2.7399,.8668,1.9917;4.1911,1.2453,1.0482;-2.358,2.5207,.517;-3.0729,-2.2338,-.6783;-4.6744,1.6015,.4199;-5.0148,-.7829,-.2; 0.9471294 0.3921644 0.3187544 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= 432 RedAO= T EigKep= 1.44D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.50D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.86029971541 -1121.86029972 1 1.118417874314e+03 -5.290419172129e+03 1.721946735231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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. PT114.600S Tue Apr 4 13:56:31 2023 -89.11290 -19.14977 -19.14571 -19.12006 -14.38766 -14.38299 -10.31053 -10.26050 -10.23176 -10.21411 -10.20881 -10.20699 -10.20376 -10.19677 -10.17063 -10.16672 -8.17226 -6.13514 -6.13476 -6.13375 -1.16480 -1.07401 -1.04379 -0.99098 -0.95330 -0.88310 -0.81076 -0.78668 -0.77831 -0.70442 -0.69985 -0.68036 -0.65328 -0.62050 -0.60143 -0.57031 -0.55086 -0.52461 -0.50586 -0.49463 -0.49303 -0.48315 -0.46280 -0.46192 -0.45550 -0.44989 -0.43034 -0.41223 -0.40740 -0.40250 -0.40098 -0.38453 -0.38171 -0.37137 -0.36884 -0.36537 -0.35377 -0.34090 -0.32766 -0.29454 -0.28748 -0.28498 -0.25879 -0.07495 -0.03814 -0.01484 0.00177 0.00217 0.01030 0.02183 0.02578 0.02871 0.03233 0.03713 0.04093 0.04652 0.04980 0.05521 0.05737 0.06397 0.06754 0.07124 0.07724 0.08213 0.08640 0.09165 0.09795 0.10108 0.10897 0.11059 0.11566 0.11986 0.12179 0.12867 0.13144 0.13271 0.14269 0.14665 0.14957 0.15250 0.15608 0.16099 0.16228 0.16425 0.16876 0.17515 0.18174 0.18373 0.18616 0.19237 0.19475 0.19984 0.20565 0.20982 0.21139 0.21516 0.21839 0.22419 0.22498 0.22999 0.23451 0.23799 0.23979 0.24913 0.25355 0.25479 0.26155 0.26570 0.26749 0.27585 0.27802 0.28100 0.28570 0.28983 0.29610 0.30457 0.30935 0.31103 0.32160 0.32272 0.32539 0.33060 0.33388 0.34064 0.34619 0.35437 0.36005 0.36258 0.37484 0.38341 0.38934 0.39414 0.40950 0.41504 0.42636 0.43255 0.44066 0.45202 0.45771 0.46120 0.47528 0.48844 0.49505 0.50844 0.51117 0.53061 0.53656 0.54147 0.55047 0.56178 0.57019 0.57833 0.58127 0.58643 0.60870 0.60931 0.61576 0.62223 0.63109 0.64472 0.65565 0.65710 0.66325 0.66785 0.67858 0.68535 0.69299 0.69580 0.70515 0.71331 0.72389 0.72677 0.73735 0.74078 0.74594 0.76267 0.76920 0.77806 0.78954 0.79894 0.81828 0.82974 0.83574 0.85122 0.86093 0.86887 0.87480 0.89106 0.89681 0.90318 0.92714 0.93304 0.93921 0.96375 0.97902 0.98611 0.99607 1.00608 1.01479 1.01934 1.03493 1.04469 1.06282 1.06418 1.07642 1.09484 1.10840 1.12370 1.13885 1.14566 1.16204 1.16982 1.18368 1.19377 1.20081 1.21186 1.22139 1.23449 1.24890 1.26024 1.28393 1.29958 1.30750 1.33153 1.36259 1.40553 1.41567 1.42940 1.45369 1.45825 1.47503 1.48031 1.48787 1.49041 1.50587 1.51359 1.53590 1.54146 1.54369 1.54526 1.54961 1.56885 1.58618 1.61143 1.61396 1.62382 1.63295 1.63652 1.65391 1.65813 1.67854 1.69196 1.71288 1.72355 1.72961 1.74047 1.75004 1.75657 1.77382 1.79253 1.80235 1.82054 1.84053 1.84749 1.86487 1.86919 1.88658 1.89406 1.90236 1.91320 1.92285 1.94402 1.94541 1.95687 1.97149 1.99306 2.01339 2.02623 2.03325 2.05049 2.06874 2.09603 2.10645 2.14248 2.17752 2.19659 2.20901 2.22899 2.23360 2.26330 2.28130 2.30326 2.35221 2.35935 2.38106 2.39038 2.41537 2.42306 2.46349 2.46813 2.47988 2.49819 2.51098 2.52515 2.52708 2.55560 2.56726 2.57535 2.58874 2.60929 2.63254 2.65755 2.66003 2.68469 2.68649 2.70621 2.71418 2.71553 2.72664 2.74014 2.74781 2.75734 2.76459 2.79159 2.80189 2.80451 2.81395 2.82574 2.83085 2.84572 2.85321 2.86480 2.87668 2.88886 2.90103 2.90642 2.92488 2.93988 2.94592 2.95603 2.96019 2.97914 3.00268 3.00897 3.06924 3.13662 3.16483 3.17520 3.20181 3.20761 3.31966 3.34323 3.37158 3.39252 3.42188 3.42888 3.48352 3.51641 3.55134 3.58714 3.61094 3.62705 3.65986 3.77429 3.78612 3.83798 3.84217 3.85438 3.90780 3.92520 3.94941 4.01336 4.05768 4.06762 4.15094 4.29358 4.30286 4.35216 4.47477 4.82281 4.86946 4.94027 5.02808 5.06583 5.07522 5.09457 5.11864 5.18041 5.26726 5.31558 5.77349 8.17117 17.35886 17.41275 17.51203 23.57681 23.81458 23.85628 23.91498 23.93735 23.96870 23.99813 24.03049 24.07476 24.16865 35.49379 35.55354 49.86743 49.91088 50.03579 189.27651 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.497888 -0.048264 -0.189551 -0.268244 -0.118528 -0.388210 -0.369087 -0.308655 2.036052 -1.019064 -0.415769 -0.364106 -0.577961 -0.132065 -0.116307 -0.246583 0.200052 0.319309 0.145044 0.143172 0.180042 0.182959 0.168393 0.148989 0.156750 0.111916 0.134437 0.137388 -0.00000 -2.6151 -0.8706 -1.4632 3.1205 -86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484 13.4393 -4.9982 -8.4411 8.8451 0.5136 4.6484 -23.3873 -39.9781 -2.5991 -19.6974 17.0244 5.5612 12.1385 5.4337 -5.5879 -8.9093 -2985.7686 -1137.1121 -447.4938 39.1484 -0.6314 23.1251 23.9425 -3.1880 7.3061 -699.9491 -660.6676 -266.6247 17.1550 4.5398 4.2232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bentazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8602997 RMSD=4.743e-09 Dipole=1.0237618,-0.3590378,0.5746524 Quadrupole=9.8511138,-3.5077921,-6.3433217,-6.7126641,0.3190219,-3.4489065 PG=C01 [X(C10H12N2O3S1)] 0 -0.9274783199 -1.1933919063 -0.2272039348 0 -0.6840258466 -1.3703319203 -1.6494009118 0 -2.0034526141 -1.92527963 0.414309872 0 -0.0648202847 2.5131988481 -0.0132808046 0 -1.0635833968 0.4639642453 0.1260461018 0 0.4735591737 -1.4865451708 0.6708448539 0 -2.4368078163 1.0734434253 0.1741529482 0 0.0655134028 1.3049169292 0.0276664831 0 1.4066217882 0.6564296643 0.0407346385 0 1.5965252633 -0.6970385501 0.3647340802 0 -3.1184374486 0.7743736713 1.5100353808 0 -3.2857807261 0.6988697535 -1.043943402 0 2.5261499885 1.4536319445 -0.2261955576 0 2.8849776869 -1.2318363554 0.4297445381 0 3.8068435071 0.9246287234 -0.1657219043 0 3.9820729603 -0.4204828274 0.1702852646 0 -2.2147876185 2.1380631825 0.1209451487 0 0.6249402099 -2.4821757995 0.7928115365 0 -2.4770978447 1.0727454543 2.3422157835 0 -4.0482519479 1.3461888753 1.5729095076 0 -3.3540453521 -0.2849922709 1.6107300348 0 -3.5712336459 -0.3550119294 -1.0340202728 0 -2.752652355 0.9095635832 -1.9727679718 0 -4.2021696908 1.2937751835 -1.0290528784 0 2.3585666731 2.4951835569 -0.4692667565 0 3.0207687903 -2.2783307811 0.6798958635 0 4.6650006909 1.5508820556 -0.3758611529 0 4.9789286651 -0.8430999063 0.2209316221 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9275,-1.1934,-.2272;-.684,-1.3703,-1.6494;-2.0035,-1.9253,.4143;-.0648,2.5132,-.0133;-1.0636,.464,.126;.4736,-1.4865,.6708;-2.4368,1.0734,.1742;.0655,1.3049,.0277;1.4066,.6564,.0407;1.5965,-.697,.3647;-3.1184,.7744,1.51;-3.2858,.6989,-1.0439;2.5261,1.4536,-.2262;2.885,-1.2318,.4297;3.8068,.9246,-.1657;3.9821,-.4205,.1703;-2.2148,2.1381,.1209;.6249,-2.4822,.7928;-2.4771,1.0727,2.3422;-4.0483,1.3462,1.5729;-3.354,-.285,1.6107;-3.5712,-.355,-1.034;-2.7527,.9096,-1.9728;-4.2022,1.2938,-1.0291;2.3586,2.4952,-.4693;3.0208,-2.2783,.6799;4.665,1.5509,-.3759;4.9789,-.8431,.2209; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 bentazon CONF1 gas 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1328.2261874849 28 28 28 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 -0.0319246165 0.000000 1.453692 0.000000 1.450834 2.511525 0.000000 3.811661 4.259356 4.862224 0.000000 1.700041 2.580876 2.583590 2.283923 0.000000 1.689774 2.595583 2.528613 4.093389 2.542459 0.000000 2.752763 3.517049 3.039377 2.781070 1.503171 3.907746 0.000000 2.700470 3.245200 3.855423 1.215981 1.411290 2.893517 2.517270 0.000000 2.990260 3.366768 4.293412 2.369737 2.479160 2.420741 3.868288 1.489724 0.000000 2.639574 3.116244 3.804060 3.634362 2.912229 1.406441 4.408934 2.542722 1.404605 0.000000 3.419123 4.528594 3.119605 3.829959 2.496839 4.326481 1.529262 3.551962 4.759088 5.070270 0.000000 3.131981 3.378950 3.264510 3.837791 2.522344 4.674310 1.531280 3.570268 4.816323 5.269710 2.560569 0.000000 4.351354 4.506164 5.687230 2.807337 3.740281 3.696275 4.993573 2.478164 1.400045 2.416357 5.944515 5.917509 0.000000 3.868834 4.132773 4.937393 4.787783 4.308028 2.436790 5.805260 3.813943 2.429488 1.396547 6.421285 6.631564 2.787607 0.000000 5.186868 5.257001 6.497535 4.187669 4.900857 4.198141 6.254666 3.765577 2.423968 2.792256 7.126728 7.150354 1.386967 2.419661 0.000000 4.985888 5.097642 6.176607 5.001753 5.122778 3.700908 6.590437 4.282147 2.794543 2.409384 7.323924 7.453120 2.406079 1.388968 1.397473 0.000000 3.588449 4.217368 4.079397 2.186573 2.031724 4.546139 1.088825 2.429528 3.913602 4.756400 2.146114 2.138988 4.802649 6.120391 6.149361 6.704452 0.000000 2.260840 2.985631 2.713272 5.106792 3.460553 1.014432 4.732808 3.903905 3.320766 2.077003 5.013223 5.365301 4.488157 2.608244 4.759161 3.988541 5.464620 0.000000 3.760135 5.011660 3.595736 3.666381 2.698156 4.248509 2.168437 3.446145 4.533587 4.861787 1.092184 3.501403 5.636870 6.141702 6.767541 6.976238 2.477449 4.965960 0.000000 4.407846 5.392660 4.028159 4.443607 3.432198 5.411550 2.151200 4.394604 5.707799 6.123559 1.093380 2.801482 6.816970 7.484832 8.056245 8.341139 2.469181 6.091277 1.770629 0.000000 3.176699 4.351485 2.438455 4.613706 2.830448 4.120397 2.179547 4.089900 5.100501 5.121566 1.089911 2.831949 6.401079 6.420019 7.476449 7.477424 3.064077 4.618326 1.774136 1.773162 0.000000 2.888473 3.121784 2.649781 4.643649 2.881803 4.532911 2.187942 4.136239 5.192028 5.364627 2.820063 1.091901 6.411073 6.677881 7.538398 7.648992 3.064199 5.046783 3.825519 3.149240 2.654577 0.000000 3.286438 3.095433 3.780976 3.692652 2.730665 4.810246 2.176209 3.478520 4.627940 5.192344 3.504568 1.091482 5.586795 6.491574 6.803869 7.191538 2.486392 5.528151 4.326851 3.800138 3.824931 1.774957 0.000000 4.189578 4.456415 4.156918 4.431303 3.445804 5.699322 2.147732 4.396578 5.745363 6.287356 2.809132 1.092659 6.777936 7.663841 8.063864 8.447421 2.446427 6.393589 3.793439 2.607038 3.190654 1.765391 1.771812 0.000000 4.945935 5.058883 6.272831 2.465979 4.023849 4.550524 5.042911 2.630926 2.132444 3.386229 6.072594 5.951105 1.082588 3.869885 2.157843 3.397927 4.625090 5.419632 5.771604 6.821876 6.685036 6.603415 5.558711 6.693281 0.000000 4.193874 4.469406 5.043608 5.741090 4.950643 2.667449 6.424586 4.690267 3.409812 2.151344 6.906373 7.183865 3.872105 1.084512 3.404693 2.153000 6.872264 2.407135 6.649779 7.994102 6.743746 7.077511 7.108564 8.237189 4.954344 0.000000 6.231289 6.226354 7.561504 4.840323 5.852348 5.281074 7.139058 4.623702 3.404501 3.875199 8.046209 8.024163 2.146285 3.400148 1.082952 2.156605 6.922650 5.826958 7.656770 8.930867 8.462983 8.479455 7.614655 8.894913 2.494006 4.298952 0.000000 5.933732 5.987084 7.068391 6.062920 6.182991 4.573270 7.659535 5.365909 3.878458 3.388608 8.357353 8.501941 3.389841 2.139941 2.155957 1.083924 7.787611 4.687305 7.985151 9.386736 8.466492 8.655542 8.225661 9.509010 4.299629 2.470815 2.487139 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8886,-1.1994,.2297;.6468,-1.388,1.6507;1.9553,-1.936,-.4218;.0643,2.518,.0551;1.0412,.46,-.1072;-.5175,-1.4688,-.6677;2.4207,1.0555,-.1527;-.0788,1.3116,.0024;-1.4266,.6773,-.0138;-1.6314,-.6707,-.3509;3.0959,.7628,-1.4932;3.2686,.6599,1.0595;-2.5371,1.4835,.2639;-2.9256,-1.1914,-.418;-3.8234,.9685,.2014;-4.0135,-.3713,-.1477;2.2099,2.1218,-.0882;-.6796,-2.4615,-.7993;2.4557,1.0762,-2.3207;4.0315,1.3255,-1.5527;3.3202,-.2979,-1.6051;3.543,-.3968,1.0383;2.7399,.8668,1.9917;4.1911,1.2453,1.0482;-2.358,2.5207,.517;-3.0729,-2.2338,-.6783;-4.6744,1.6015,.4199;-5.0148,-.7829,-.2; 0.9471294 0.3921644 0.3187544 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= 432 RedAO= T EigKep= 1.44D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.50D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.86029971540 -1121.86029971542 -0.000000000016 -1121.86029972 2 1.118417874310e+03 -5.290419172002e+03 1.721946735108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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 4.3294 286.38 0.0475 0.000 62 65 -0.15114 63 64 0.67209 -1121.70119795 2 Singlet-A 4.6281 267.90 0.0026 0.000 60 64 0.55327 61 64 0.14231 62 64 0.38607 3 Singlet-A 5.1044 242.90 0.0588 0.000 61 64 0.59861 62 64 -0.17858 63 65 -0.30849 4 Singlet-A 5.2519 236.07 0.0282 0.000 60 64 -0.38365 61 64 0.26809 62 64 0.42688 63 64 -0.10780 63 65 0.27052 5 Singlet-A 5.7530 215.51 0.3705 0.000 60 64 0.13560 61 64 0.15362 61 65 -0.17624 62 64 -0.26294 63 65 0.45299 63 66 -0.34048 6 Singlet-A 5.8062 213.54 0.1062 0.000 61 65 -0.11797 62 64 -0.13996 63 65 0.23604 63 66 0.60891 7 Singlet-A 5.9955 206.80 0.0244 0.000 59 64 0.46795 60 65 0.13529 61 65 -0.15311 62 65 0.43740 63 69 0.12390 8 Singlet-A 6.0515 204.88 0.0885 0.000 59 64 -0.17646 60 65 0.31210 61 65 0.48421 62 64 -0.10373 62 65 0.29289 63 65 0.12371 9 Singlet-A 6.1730 200.85 0.0243 0.000 59 64 -0.30291 60 65 0.49091 61 65 -0.37571 10 Singlet-A 6.3031 196.70 0.0714 0.000 59 64 0.25782 60 65 0.21120 62 65 -0.17957 63 67 -0.32746 63 68 0.41540 63 69 -0.20375 PT7063.800S Tue Apr 4 14:11:16 2023 -89.11290 -19.14977 -19.14571 -19.12006 -14.38766 -14.38299 -10.31053 -10.26050 -10.23176 -10.21411 -10.20881 -10.20699 -10.20376 -10.19677 -10.17063 -10.16672 -8.17226 -6.13514 -6.13476 -6.13375 -1.16480 -1.07401 -1.04379 -0.99098 -0.95330 -0.88310 -0.81076 -0.78668 -0.77831 -0.70442 -0.69985 -0.68036 -0.65328 -0.62050 -0.60143 -0.57031 -0.55086 -0.52461 -0.50586 -0.49463 -0.49303 -0.48315 -0.46280 -0.46192 -0.45550 -0.44989 -0.43034 -0.41223 -0.40740 -0.40250 -0.40098 -0.38453 -0.38171 -0.37137 -0.36884 -0.36537 -0.35377 -0.34090 -0.32766 -0.29454 -0.28748 -0.28498 -0.25879 -0.07495 -0.03814 -0.01484 0.00177 0.00217 0.01030 0.02183 0.02578 0.02871 0.03233 0.03713 0.04093 0.04652 0.04980 0.05521 0.05737 0.06397 0.06754 0.07124 0.07724 0.08213 0.08640 0.09165 0.09795 0.10108 0.10897 0.11059 0.11566 0.11986 0.12179 0.12867 0.13144 0.13271 0.14269 0.14665 0.14957 0.15250 0.15608 0.16099 0.16228 0.16425 0.16876 0.17515 0.18174 0.18373 0.18616 0.19237 0.19475 0.19984 0.20565 0.20982 0.21139 0.21516 0.21839 0.22419 0.22498 0.22999 0.23451 0.23799 0.23979 0.24913 0.25355 0.25479 0.26155 0.26570 0.26749 0.27585 0.27802 0.28100 0.28570 0.28983 0.29610 0.30457 0.30935 0.31103 0.32160 0.32272 0.32539 0.33060 0.33388 0.34064 0.34619 0.35437 0.36005 0.36258 0.37484 0.38341 0.38934 0.39414 0.40950 0.41504 0.42636 0.43255 0.44066 0.45202 0.45771 0.46120 0.47528 0.48844 0.49505 0.50844 0.51117 0.53061 0.53656 0.54147 0.55047 0.56178 0.57019 0.57833 0.58127 0.58643 0.60870 0.60931 0.61576 0.62223 0.63109 0.64472 0.65565 0.65710 0.66325 0.66785 0.67858 0.68535 0.69299 0.69580 0.70515 0.71331 0.72389 0.72677 0.73735 0.74078 0.74594 0.76267 0.76920 0.77806 0.78954 0.79894 0.81828 0.82974 0.83574 0.85122 0.86093 0.86887 0.87480 0.89106 0.89681 0.90318 0.92714 0.93304 0.93921 0.96375 0.97902 0.98611 0.99607 1.00608 1.01479 1.01934 1.03493 1.04469 1.06282 1.06418 1.07642 1.09484 1.10840 1.12370 1.13885 1.14566 1.16204 1.16982 1.18368 1.19377 1.20081 1.21186 1.22139 1.23449 1.24890 1.26024 1.28393 1.29958 1.30750 1.33153 1.36259 1.40553 1.41567 1.42940 1.45369 1.45825 1.47503 1.48031 1.48787 1.49041 1.50587 1.51359 1.53590 1.54146 1.54369 1.54526 1.54961 1.56885 1.58618 1.61143 1.61396 1.62382 1.63295 1.63652 1.65391 1.65813 1.67854 1.69196 1.71288 1.72355 1.72961 1.74047 1.75004 1.75657 1.77382 1.79253 1.80235 1.82054 1.84053 1.84749 1.86487 1.86919 1.88658 1.89406 1.90236 1.91320 1.92285 1.94402 1.94541 1.95687 1.97149 1.99306 2.01339 2.02623 2.03325 2.05049 2.06874 2.09603 2.10645 2.14248 2.17752 2.19659 2.20901 2.22899 2.23360 2.26330 2.28130 2.30326 2.35221 2.35935 2.38106 2.39038 2.41537 2.42306 2.46349 2.46813 2.47988 2.49819 2.51098 2.52515 2.52708 2.55560 2.56726 2.57535 2.58874 2.60929 2.63254 2.65755 2.66003 2.68469 2.68649 2.70621 2.71418 2.71553 2.72664 2.74014 2.74781 2.75734 2.76459 2.79159 2.80189 2.80451 2.81395 2.82574 2.83085 2.84572 2.85321 2.86480 2.87668 2.88886 2.90103 2.90642 2.92488 2.93988 2.94592 2.95603 2.96019 2.97914 3.00268 3.00897 3.06924 3.13662 3.16483 3.17520 3.20181 3.20761 3.31966 3.34323 3.37158 3.39252 3.42188 3.42888 3.48352 3.51641 3.55134 3.58714 3.61094 3.62705 3.65986 3.77429 3.78612 3.83798 3.84217 3.85438 3.90780 3.92520 3.94941 4.01336 4.05768 4.06762 4.15094 4.29358 4.30286 4.35216 4.47477 4.82281 4.86946 4.94027 5.02808 5.06583 5.07522 5.09457 5.11864 5.18041 5.26726 5.31558 5.77349 8.17117 17.35886 17.41275 17.51203 23.57681 23.81458 23.85628 23.91498 23.93735 23.96870 23.99813 24.03049 24.07476 24.16865 35.49379 35.55354 49.86743 49.91088 50.03579 189.27651 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.497888 -0.048264 -0.189551 -0.268244 -0.118528 -0.388210 -0.369087 -0.308655 2.036052 -1.019064 -0.415769 -0.364106 -0.577961 -0.132065 -0.116307 -0.246583 0.200052 0.319309 0.145044 0.143172 0.180042 0.182959 0.168393 0.148989 0.156750 0.111916 0.134437 0.137388 -0.00000 -2.6151 -0.8706 -1.4632 3.1205 -86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484 13.4393 -4.9982 -8.4411 8.8451 0.5136 4.6484 -23.3873 -39.9781 -2.5991 -19.6974 17.0244 5.5612 12.1385 5.4337 -5.5879 -8.9093 -2985.7686 -1137.1121 -447.4938 39.1484 -0.6314 23.1251 23.9425 -3.1880 7.3061 -699.9491 -660.6676 -266.6247 17.1550 4.5398 4.2232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-04-04T00:00:00.000 0 Electronic spectrum bentazonCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8602997 RMSD=2.093e-10 PG=C01 [X(C10H12N2O3S1)] 0 -0.9274783199 -1.1933919063 -0.2272039348 0 -0.6840258466 -1.3703319203 -1.6494009118 0 -2.0034526141 -1.92527963 0.414309872 0 -0.0648202847 2.5131988481 -0.0132808046 0 -1.0635833968 0.4639642453 0.1260461018 0 0.4735591737 -1.4865451708 0.6708448539 0 -2.4368078163 1.0734434253 0.1741529482 0 0.0655134028 1.3049169292 0.0276664831 0 1.4066217882 0.6564296643 0.0407346385 0 1.5965252633 -0.6970385501 0.3647340802 0 -3.1184374486 0.7743736713 1.5100353808 0 -3.2857807261 0.6988697535 -1.043943402 0 2.5261499885 1.4536319445 -0.2261955576 0 2.8849776869 -1.2318363554 0.4297445381 0 3.8068435071 0.9246287234 -0.1657219043 0 3.9820729603 -0.4204828274 0.1702852646 0 -2.2147876185 2.1380631825 0.1209451487 0 0.6249402099 -2.4821757995 0.7928115365 0 -2.4770978447 1.0727454543 2.3422157835 0 -4.0482519479 1.3461888753 1.5729095076 0 -3.3540453521 -0.2849922709 1.6107300348 0 -3.5712336459 -0.3550119294 -1.0340202728 0 -2.752652355 0.9095635832 -1.9727679718 0 -4.2021696908 1.2937751835 -1.0290528784 0 2.3585666731 2.4951835569 -0.4692667565 0 3.0207687903 -2.2783307811 0.6798958635 0 4.6650006909 1.5508820556 -0.3758611529 0 4.9789286651 -0.8430999063 0.2209316221 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9275,-1.1934,-.2272;-.684,-1.3703,-1.6494;-2.0035,-1.9253,.4143;-.0648,2.5132,-.0133;-1.0636,.464,.126;.4736,-1.4865,.6708;-2.4368,1.0734,.1742;.0655,1.3049,.0277;1.4066,.6564,.0407;1.5965,-.697,.3647;-3.1184,.7744,1.51;-3.2858,.6989,-1.0439;2.5261,1.4536,-.2262;2.885,-1.2318,.4297;3.8068,.9246,-.1657;3.9821,-.4205,.1703;-2.2148,2.1381,.1209;.6249,-2.4822,.7928;-2.4771,1.0727,2.3422;-4.0483,1.3462,1.5729;-3.354,-.285,1.6107;-3.5712,-.355,-1.034;-2.7527,.9096,-1.9728;-4.2022,1.2938,-1.0291;2.3586,2.4952,-.4693;3.0208,-2.2783,.6799;4.665,1.5509,-.3759;4.9789,-.8431,.2209; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bentazon CONF1 gas 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 836 A 740 A 740 1074 836 63 63 1328.2261874849 28 28 28 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 -0.0319246165 0.000000 1.453692 0.000000 1.450834 2.511525 0.000000 3.811661 4.259356 4.862224 0.000000 1.700041 2.580876 2.583590 2.283923 0.000000 1.689774 2.595583 2.528613 4.093389 2.542459 0.000000 2.752763 3.517049 3.039377 2.781070 1.503171 3.907746 0.000000 2.700470 3.245200 3.855423 1.215981 1.411290 2.893517 2.517270 0.000000 2.990260 3.366768 4.293412 2.369737 2.479160 2.420741 3.868288 1.489724 0.000000 2.639574 3.116244 3.804060 3.634362 2.912229 1.406441 4.408934 2.542722 1.404605 0.000000 3.419123 4.528594 3.119605 3.829959 2.496839 4.326481 1.529262 3.551962 4.759088 5.070270 0.000000 3.131981 3.378950 3.264510 3.837791 2.522344 4.674310 1.531280 3.570268 4.816323 5.269710 2.560569 0.000000 4.351354 4.506164 5.687230 2.807337 3.740281 3.696275 4.993573 2.478164 1.400045 2.416357 5.944515 5.917509 0.000000 3.868834 4.132773 4.937393 4.787783 4.308028 2.436790 5.805260 3.813943 2.429488 1.396547 6.421285 6.631564 2.787607 0.000000 5.186868 5.257001 6.497535 4.187669 4.900857 4.198141 6.254666 3.765577 2.423968 2.792256 7.126728 7.150354 1.386967 2.419661 0.000000 4.985888 5.097642 6.176607 5.001753 5.122778 3.700908 6.590437 4.282147 2.794543 2.409384 7.323924 7.453120 2.406079 1.388968 1.397473 0.000000 3.588449 4.217368 4.079397 2.186573 2.031724 4.546139 1.088825 2.429528 3.913602 4.756400 2.146114 2.138988 4.802649 6.120391 6.149361 6.704452 0.000000 2.260840 2.985631 2.713272 5.106792 3.460553 1.014432 4.732808 3.903905 3.320766 2.077003 5.013223 5.365301 4.488157 2.608244 4.759161 3.988541 5.464620 0.000000 3.760135 5.011660 3.595736 3.666381 2.698156 4.248509 2.168437 3.446145 4.533587 4.861787 1.092184 3.501403 5.636870 6.141702 6.767541 6.976238 2.477449 4.965960 0.000000 4.407846 5.392660 4.028159 4.443607 3.432198 5.411550 2.151200 4.394604 5.707799 6.123559 1.093380 2.801482 6.816970 7.484832 8.056245 8.341139 2.469181 6.091277 1.770629 0.000000 3.176699 4.351485 2.438455 4.613706 2.830448 4.120397 2.179547 4.089900 5.100501 5.121566 1.089911 2.831949 6.401079 6.420019 7.476449 7.477424 3.064077 4.618326 1.774136 1.773162 0.000000 2.888473 3.121784 2.649781 4.643649 2.881803 4.532911 2.187942 4.136239 5.192028 5.364627 2.820063 1.091901 6.411073 6.677881 7.538398 7.648992 3.064199 5.046783 3.825519 3.149240 2.654577 0.000000 3.286438 3.095433 3.780976 3.692652 2.730665 4.810246 2.176209 3.478520 4.627940 5.192344 3.504568 1.091482 5.586795 6.491574 6.803869 7.191538 2.486392 5.528151 4.326851 3.800138 3.824931 1.774957 0.000000 4.189578 4.456415 4.156918 4.431303 3.445804 5.699322 2.147732 4.396578 5.745363 6.287356 2.809132 1.092659 6.777936 7.663841 8.063864 8.447421 2.446427 6.393589 3.793439 2.607038 3.190654 1.765391 1.771812 0.000000 4.945935 5.058883 6.272831 2.465979 4.023849 4.550524 5.042911 2.630926 2.132444 3.386229 6.072594 5.951105 1.082588 3.869885 2.157843 3.397927 4.625090 5.419632 5.771604 6.821876 6.685036 6.603415 5.558711 6.693281 0.000000 4.193874 4.469406 5.043608 5.741090 4.950643 2.667449 6.424586 4.690267 3.409812 2.151344 6.906373 7.183865 3.872105 1.084512 3.404693 2.153000 6.872264 2.407135 6.649779 7.994102 6.743746 7.077511 7.108564 8.237189 4.954344 0.000000 6.231289 6.226354 7.561504 4.840323 5.852348 5.281074 7.139058 4.623702 3.404501 3.875199 8.046209 8.024163 2.146285 3.400148 1.082952 2.156605 6.922650 5.826958 7.656770 8.930867 8.462983 8.479455 7.614655 8.894913 2.494006 4.298952 0.000000 5.933732 5.987084 7.068391 6.062920 6.182991 4.573270 7.659535 5.365909 3.878458 3.388608 8.357353 8.501941 3.389841 2.139941 2.155957 1.083924 7.787611 4.687305 7.985151 9.386736 8.466492 8.655542 8.225661 9.509010 4.299629 2.470815 2.487139 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8886,-1.1994,.2297;.6468,-1.388,1.6507;1.9553,-1.936,-.4218;.0643,2.518,.0551;1.0412,.46,-.1072;-.5175,-1.4688,-.6677;2.4207,1.0555,-.1527;-.0788,1.3116,.0024;-1.4266,.6773,-.0138;-1.6314,-.6707,-.3509;3.0959,.7628,-1.4932;3.2686,.6599,1.0595;-2.5371,1.4835,.2639;-2.9256,-1.1914,-.418;-3.8234,.9685,.2014;-4.0135,-.3713,-.1477;2.2099,2.1218,-.0882;-.6796,-2.4615,-.7993;2.4557,1.0762,-2.3207;4.0315,1.3255,-1.5527;3.3202,-.2979,-1.6051;3.543,-.3968,1.0383;2.7399,.8668,1.9917;4.1911,1.2453,1.0482;-2.358,2.5207,.517;-3.0729,-2.2338,-.6783;-4.6744,1.6015,.4199;-5.0148,-.7829,-.2; 0.9471294 0.3921644 0.3187544 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= 740 RedAO= T EigKep= 1.02D-06 NBF= 740 NBsUse= 738 1.00D-06 EigRej= 8.87D-07 NBFU= 738 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= 832 832 832 832 832 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.86374463404 -1121.96320178421 -0.099457150162 -1121.95822920793 0.004972576278 -1121.96600753003 -0.007778322101 -1121.96624080852 -0.000233278496 -1121.96626786976 -0.000027061239 -1121.96627256416 -0.000004694401 -1121.96627295408 -0.000000389912 -1121.96627298876 -0.000000034682 -1121.96627299236 -0.000000003603 -1121.96627299273 -0.000000000368 -1121.96627299271 0.000000000014 -1121.96627299285 -0.000000000131 -1121.96627299 13 1.118032749659e+03 -5.290845424911e+03 1.722652139391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323208675 LenY= 11322508943 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. PT7185.800S Tue Apr 4 14:26:16 2023 -89.09116 -19.14769 -19.14315 -19.11804 -14.38457 -14.38033 -10.30661 -10.25785 -10.22928 -10.21179 -10.20676 -10.20473 -10.20166 -10.19471 -10.16856 -10.16530 -8.14415 -6.10832 -6.10730 -6.10542 -1.14960 -1.06902 -1.03243 -0.98470 -0.94797 -0.87989 -0.80798 -0.78350 -0.77499 -0.70155 -0.69487 -0.67665 -0.64983 -0.61740 -0.59551 -0.56721 -0.54705 -0.51954 -0.50192 -0.49079 -0.49034 -0.48008 -0.46065 -0.45976 -0.45384 -0.44736 -0.42907 -0.41065 -0.40581 -0.40141 -0.39943 -0.38243 -0.38043 -0.37057 -0.36773 -0.36459 -0.35347 -0.34009 -0.32767 -0.29303 -0.28664 -0.28401 -0.25796 -0.07407 -0.03771 -0.01449 0.00112 0.00205 0.01155 0.02147 0.02494 0.02759 0.03139 0.03699 0.04296 0.04568 0.05117 0.05556 0.05884 0.06283 0.06669 0.07062 0.07696 0.08054 0.08492 0.08920 0.09681 0.09935 0.10746 0.10861 0.11474 0.11833 0.11982 0.12669 0.12878 0.13082 0.13972 0.14437 0.14538 0.14928 0.15335 0.15756 0.15886 0.16255 0.16493 0.17042 0.17681 0.17797 0.18161 0.18704 0.18900 0.19387 0.19931 0.20477 0.20684 0.20921 0.21567 0.21863 0.22010 0.22575 0.23062 0.23342 0.23423 0.24248 0.24383 0.24998 0.25375 0.25532 0.26514 0.26642 0.26954 0.27274 0.27758 0.28426 0.28635 0.29445 0.29465 0.30240 0.30782 0.31100 0.31284 0.31493 0.31609 0.32877 0.33281 0.33610 0.34122 0.34451 0.34982 0.35229 0.36140 0.36700 0.36893 0.37034 0.38096 0.38335 0.38702 0.39211 0.40217 0.40758 0.41112 0.41607 0.42730 0.43621 0.43883 0.44450 0.44598 0.45014 0.45862 0.46019 0.46572 0.47568 0.47994 0.48864 0.49271 0.49589 0.49963 0.51144 0.51790 0.52928 0.53008 0.53730 0.54468 0.54691 0.55007 0.55320 0.55377 0.55864 0.56756 0.57349 0.57617 0.58095 0.59062 0.59077 0.59775 0.60441 0.60699 0.61325 0.61808 0.62405 0.63099 0.63923 0.64006 0.64324 0.65447 0.66361 0.66839 0.67434 0.67958 0.68223 0.68698 0.69706 0.69934 0.70579 0.71509 0.71973 0.72118 0.73133 0.73585 0.74635 0.75258 0.75668 0.76042 0.76960 0.77802 0.79128 0.79330 0.80917 0.81102 0.82610 0.83169 0.83719 0.84660 0.84884 0.85240 0.86747 0.87032 0.87336 0.88321 0.88578 0.89227 0.90189 0.92023 0.93031 0.93702 0.94774 0.95526 0.96142 0.97295 0.97515 0.98297 0.98976 0.99944 1.00092 1.01404 1.02136 1.02430 1.04082 1.05288 1.05895 1.06229 1.06836 1.07277 1.08610 1.09107 1.09581 1.10054 1.11465 1.12062 1.12868 1.13081 1.13262 1.13824 1.14709 1.14868 1.15216 1.16350 1.16817 1.16979 1.17726 1.17790 1.18032 1.18771 1.19500 1.20841 1.21402 1.21776 1.22339 1.23154 1.24060 1.24687 1.25291 1.25829 1.26112 1.27160 1.28029 1.28427 1.28951 1.29508 1.30193 1.30933 1.31215 1.32458 1.33201 1.33953 1.34052 1.34796 1.35532 1.36065 1.37166 1.37382 1.37889 1.38848 1.39494 1.40623 1.41095 1.41812 1.42357 1.42734 1.43662 1.44209 1.44509 1.45208 1.45793 1.46759 1.47561 1.48282 1.48977 1.49895 1.51035 1.51477 1.52052 1.52576 1.52942 1.53731 1.54718 1.55716 1.58921 1.59124 1.59255 1.60935 1.61761 1.62792 1.63401 1.64885 1.66694 1.67003 1.67728 1.69144 1.70239 1.71019 1.74336 1.75174 1.76434 1.76806 1.80361 1.80991 1.84085 1.85324 1.85654 1.87704 1.89304 1.90788 1.91021 1.91918 1.93399 1.94667 1.95794 1.96133 1.97677 1.99228 2.00726 2.02325 2.03524 2.04291 2.05226 2.05606 2.06310 2.06810 2.07982 2.09547 2.10191 2.11270 2.12458 2.12587 2.14095 2.17319 2.18201 2.19250 2.19754 2.20754 2.24571 2.25572 2.27097 2.28195 2.29826 2.30226 2.31441 2.34604 2.35357 2.37829 2.38424 2.39288 2.41870 2.43007 2.45430 2.47449 2.47758 2.49683 2.51284 2.53017 2.54721 2.57339 2.60873 2.61730 2.63570 2.66055 2.67361 2.69767 2.71983 2.72686 2.74621 2.75333 2.76331 2.77210 2.77380 2.80586 2.82106 2.82591 2.83540 2.84503 2.84957 2.86259 2.86903 2.87445 2.88530 2.89168 2.90243 2.91359 2.92347 2.94431 2.95176 2.96458 2.97091 2.98431 3.00238 3.01402 3.02584 3.03861 3.05249 3.06764 3.07201 3.08382 3.09492 3.10336 3.13550 3.14558 3.15794 3.16657 3.17454 3.18416 3.20180 3.21410 3.22314 3.23788 3.24842 3.24984 3.26243 3.27396 3.27971 3.29895 3.31102 3.33131 3.33256 3.34164 3.35239 3.36922 3.38596 3.39974 3.41388 3.41995 3.44666 3.46457 3.47778 3.49020 3.50659 3.52577 3.52964 3.53299 3.54272 3.54949 3.55601 3.56103 3.57363 3.58828 3.61021 3.61560 3.61949 3.63708 3.66180 3.66281 3.66989 3.67262 3.69564 3.69738 3.70368 3.72040 3.73371 3.73940 3.75655 3.76334 3.77164 3.78192 3.79796 3.80354 3.80803 3.82420 3.86243 3.86499 3.90705 3.92185 3.92533 3.93622 3.98030 3.99723 4.00578 4.01910 4.02549 4.04946 4.05493 4.09839 4.11506 4.13775 4.15290 4.16063 4.19391 4.19756 4.21459 4.21944 4.24688 4.25686 4.26982 4.28260 4.29350 4.30322 4.31467 4.33052 4.33505 4.34553 4.35128 4.36619 4.37200 4.37986 4.39712 4.41561 4.42831 4.43241 4.45585 4.48176 4.49535 4.50422 4.51197 4.53269 4.55148 4.56221 4.56797 4.57274 4.57810 4.59200 4.61895 4.62658 4.64607 4.68692 4.71296 4.71620 4.73851 4.76275 4.76856 4.78262 4.79760 4.81232 4.82769 4.84646 4.85899 4.90028 4.93067 4.94864 4.98425 5.00037 5.00887 5.03377 5.04537 5.05414 5.06984 5.09085 5.11562 5.13883 5.15853 5.16458 5.19945 5.22350 5.24293 5.27453 5.31296 5.31634 5.35538 5.37867 5.39024 5.44092 5.45495 5.47789 5.51034 5.52918 5.57913 5.58703 5.60713 5.65949 5.67361 5.74498 5.75284 5.77841 5.79050 5.79749 5.82201 5.82767 5.84358 5.85077 5.89563 5.91128 5.94692 5.95561 5.98799 6.01471 6.11350 6.16215 6.23455 6.31568 6.33318 6.51240 6.57352 6.66430 6.82028 6.85679 7.06349 7.09414 7.11757 7.15203 7.15859 7.17458 7.24899 7.27169 7.27819 7.29147 7.30994 7.32684 7.35403 7.35706 7.37539 7.41674 7.42934 7.46895 7.48967 7.50261 7.51934 7.58194 7.58637 7.63470 7.66654 7.69481 7.72749 7.74058 7.84051 7.88760 7.92852 7.94045 7.95633 7.97338 7.99227 8.01347 8.04560 8.08035 8.11667 8.15922 8.27286 8.28950 8.35953 8.36825 8.41152 8.48109 8.48512 8.51171 8.73017 9.15891 9.37354 10.32050 10.41586 10.44355 10.57127 10.61523 10.72787 10.95795 11.06032 11.15088 11.23696 14.33723 14.34379 14.37479 14.39037 14.40761 14.44567 14.46811 14.48382 14.49465 14.52771 14.65671 14.68200 14.78715 14.85327 15.08939 17.86226 18.01971 18.15079 24.06533 24.27595 24.39488 24.50182 24.93612 24.98116 25.09861 25.35883 25.40424 25.77789 35.93945 35.96564 50.05592 50.20586 50.47605 190.25964 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.123823 -0.674264 -0.451013 -0.802225 -0.403102 -0.970281 -0.239502 0.665671 0.475060 0.733835 -0.318475 -0.264815 -0.219716 -0.255039 -0.350921 -0.016634 0.185747 0.241335 0.143171 0.154131 0.182087 0.179701 0.151397 0.154611 0.168408 0.127807 0.140238 0.138967 -0.00000 -2.5140 -0.9117 -1.4579 3.0458 -86.0936 -104.1099 -106.9173 8.4842 0.4324 4.5234 12.9467 -5.0697 -7.8771 8.4842 0.4324 4.5234 -20.5323 -40.6834 -1.8691 -18.2017 15.3697 5.2183 12.1787 4.5270 -5.4685 -8.4300 -2996.8927 -1132.1374 -443.8306 34.3059 -1.3298 20.1030 23.0295 -2.4485 6.1601 -699.3581 -658.4638 -264.6523 16.5813 4.0699 3.5369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-04-04T00:00:00.000 0 Single Point bentazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.966273 RMSD=2.705e-09 Dipole=0.9838326,-0.3747688,0.572348 Quadrupole=9.4908179,-3.5683734,-5.9224445,-6.4407938,0.2603295,-3.3595066 PG=C01 [X(C10H12N2O3S1)] 0 -0.9274783199 -1.1933919063 -0.2272039348 0 -0.6840258466 -1.3703319203 -1.6494009118 0 -2.0034526141 -1.92527963 0.414309872 0 -0.0648202847 2.5131988481 -0.0132808046 0 -1.0635833968 0.4639642453 0.1260461018 0 0.4735591737 -1.4865451708 0.6708448539 0 -2.4368078163 1.0734434253 0.1741529482 0 0.0655134028 1.3049169292 0.0276664831 0 1.4066217882 0.6564296643 0.0407346385 0 1.5965252633 -0.6970385501 0.3647340802 0 -3.1184374486 0.7743736713 1.5100353808 0 -3.2857807261 0.6988697535 -1.043943402 0 2.5261499885 1.4536319445 -0.2261955576 0 2.8849776869 -1.2318363554 0.4297445381 0 3.8068435071 0.9246287234 -0.1657219043 0 3.9820729603 -0.4204828274 0.1702852646 0 -2.2147876185 2.1380631825 0.1209451487 0 0.6249402099 -2.4821757995 0.7928115365 0 -2.4770978447 1.0727454543 2.3422157835 0 -4.0482519479 1.3461888753 1.5729095076 0 -3.3540453521 -0.2849922709 1.6107300348 0 -3.5712336459 -0.3550119294 -1.0340202728 0 -2.752652355 0.9095635832 -1.9727679718 0 -4.2021696908 1.2937751835 -1.0290528784 0 2.3585666731 2.4951835569 -0.4692667565 0 3.0207687903 -2.2783307811 0.6798958635 0 4.6650006909 1.5508820556 -0.3758611529 0 4.9789286651 -0.8430999063 0.2209316221