Gaussian 16 GINC-DEPAZ11 APULGAR Optimization mefenacet CONF22 water EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 554 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H14N2O2S)] C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 284.24839999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6281,2.8682,-.8664;-.7119,1.7535,-1.2167;-2.087,1.5631,1.0815;-2.3957,-.6545,.8538;.8689,.5225,-.0519;-2.2115,-1.8537,.112;-2.0467,.5575,.3856;-1.6191,.6673,-1.0713;2.779,1.8889,-.0011;2.1795,.6695,.3504;-2.7669,-.7709,2.2591;-1.2262,-2.7521,.5075;-3.0231,-2.1458,-.9765;.4792,1.5672,-.6801;4.0937,2.1827,.327;2.9198,-.2773,1.0513;-1.0447,-3.932,-.1964;-2.8256,-3.3216,-1.688;4.8158,1.2262,1.0229;4.233,.0095,1.3806;-1.8402,-4.2172,-1.2989;-1.1775,-.2445,-1.4701;-2.4859,.9239,-1.6809;-1.9135,-.6143,2.919;-3.1647,-1.7658,2.4341;-3.5417,-.0498,2.5125;-.5958,-2.5225,1.3575;-3.802,-1.4541,-1.2713;4.5472,3.1249,.0495;2.4685,-1.2211,1.3282;-.2727,-4.6249,.1109;-3.4527,-3.5406,-2.542;5.8442,1.4279,1.2904;4.8171,-.7216,1.9234;-1.692,-5.1349,-1.8521; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393039/Gau-2433.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393039/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization mefenacet CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7414 1.7457 1.4227 1.3196 1.2235 1.422 1.3454 1.4581 1.3789 1.2798 1.3908 1.3888 1.5223 1.0888 1.0904 1.4035 1.3865 1.3913 1.0902 1.0857 1.0883 1.3859 1.0829 1.3884 1.0827 1.3858 1.0818 1.3839 1.0821 1.389 1.0819 1.3873 1.0818 1.3957 1.0816 1.0818 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.8664 115.2199 122.9962 117.9294 118.2501 110.2182 119.2217 120.6975 120.0633 122.2745 119.6217 118.0895 109.3923 110.0809 105.6664 113.8364 109.1943 108.3404 109.3148 128.6892 121.9956 115.1884 125.4601 119.3512 111.8807 108.7716 110.654 108.7133 108.7358 107.9892 119.8872 119.9122 120.197 119.7836 119.9641 120.2509 116.4444 117.4113 126.1406 117.8155 121.4164 120.7679 118.9301 120.0352 121.0346 120.1929 119.6297 120.174 120.2595 119.5762 120.1607 120.8502 119.4005 119.7493 121.0572 119.4532 119.4896 119.7952 120.1041 120.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1942 179.5733 -179.0639 0.2859 70.3239 -55.4683 -172.2428 178.8711 -0.4142 108.4144 -73.1044 -60.9938 117.4874 -172.5879 8.7968 -3.2118 178.173 101.317 -18.7927 -137.2634 -68.6039 171.2864 52.8158 0.1092 -179.6742 -0.2774 179.0017 179.2747 -1.4084 0.7837 -179.8994 179.9388 0.3642 -1.5927 178.8326 29.6734 153.2781 -85.5197 -151.6734 -28.0687 93.1335 0.0961 179.8937 -179.6899 0.1077 -179.7239 0.1251 0.0173 179.8664 179.6066 -0.244 -0.1685 179.9809 0.2724 179.5991 -179.0425 0.2842 1.3533 -179.3311 -179.0733 0.2423 -0.0795 179.8835 -179.9295 0.0334 0.1094 -179.8535 179.9584 -0.0044 -0.5133 179.5 -179.8364 0.177 -0.3021 179.6845 -179.6137 0.373 0.0168 179.9796 -179.9461 0.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 575 A 554 A 882 575 1738.4388430832 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.03D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 6.76D-07 NBFU= 553 Berny optimization. local minimum Step number 18 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00230 0.00556 0.01405 0.01651 0.01867 0.01977 0.02064 0.02107 0.02196 0.02221 0.02226 0.02227 0.02242 0.02243 0.02247 0.02248 0.02253 0.02254 0.02258 0.02260 0.02269 0.02277 0.02334 0.02414 0.02462 0.03362 0.04020 0.06414 0.06926 0.07452 0.07681 0.11628 0.13577 0.15561 0.15949 0.15995 0.15997 0.16000 0.16000 0.16000 0.16001 0.16009 0.16021 0.16052 0.16107 0.21591 0.21999 0.22003 0.22197 0.22747 0.23222 0.23764 0.24518 0.24725 0.24869 0.24995 0.25030 0.25291 0.26442 0.27893 0.30187 0.30453 0.32258 0.34735 0.34802 0.35014 0.35086 0.35382 0.35660 0.35676 0.35737 0.35767 0.35770 0.35774 0.35781 0.35797 0.35886 0.36821 0.39527 0.40383 0.41744 0.42976 0.43163 0.43493 0.45559 0.46077 0.47122 0.47416 0.47671 0.47789 0.47853 0.48140 0.48696 0.54655 0.60286 0.64027 0.71428 0.91768 -5.46661229e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33336 3.34468 2.72112 2.52413 2.33850 2.71631 2.55015 2.78197 2.63503 2.43338 2.63911 2.63601 2.89275 2.05750 2.05774 2.66917 2.63095 2.64026 2.06352 2.05466 2.06232 2.63199 2.04806 2.63566 2.04775 2.63374 2.04693 2.62996 2.04770 2.63864 2.04834 2.63506 2.04825 2.64942 2.04782 2.04812 2.04833 1.52831 2.03236 2.15046 2.07121 2.06019 1.92277 2.08228 2.09985 2.10083 2.13301 2.10112 2.04905 1.92527 1.91839 1.83011 1.96047 1.91564 1.90945 1.90837 2.24701 2.12781 2.01417 2.18605 2.08296 1.93197 1.89385 1.92067 1.91151 1.90049 1.90518 2.08864 2.08765 2.10690 2.08888 2.08833 2.10597 2.01921 2.05116 2.21279 2.05783 2.11472 2.11064 2.07674 2.09024 2.11620 2.09796 2.08798 2.09721 2.09751 2.08742 2.09821 2.10883 2.08312 2.09123 2.11219 2.08491 2.08608 2.09236 2.09508 2.09573 -0.00203 3.14020 -3.13379 0.00135 1.24181 -0.92933 -2.98003 -3.09307 0.05567 1.97193 -1.19238 -1.11341 2.00547 -3.13542 0.01072 -0.04975 3.09638 1.98291 -0.11513 -2.19867 -1.10536 3.07979 0.99625 -0.00154 3.13890 -0.00018 3.13416 3.12884 -0.01677 0.00997 -3.13564 -3.13928 0.00585 -0.02064 3.12448 0.34637 2.49313 -1.66169 -2.79968 -0.65291 1.47545 0.00250 -3.13802 -3.13968 0.00299 3.13872 -0.00223 -0.00216 3.14007 3.14085 -0.00057 -0.00194 3.13983 0.00461 3.13827 -3.13293 0.00074 0.01679 -3.13502 -3.12837 0.00300 0.00036 -3.14112 3.14131 -0.00017 0.00020 -3.14123 -3.14157 0.00018 -0.00841 3.13652 3.14115 0.00290 -0.00235 3.13591 -3.13365 0.00460 0.00061 -3.14114 -3.14109 0.00034 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -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 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00005 0.00002 -0.00006 -0.00001 -0.00003 0.00003 -0.00000 -0.00004 0.00003 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00038 0.00037 0.00018 0.00017 -0.00012 -0.00015 0.00008 0.00005 0.00033 0.00033 0.00031 0.00014 0.00014 0.00012 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.33335 3.34468 2.72105 2.52413 2.33849 2.71629 2.55018 2.78199 2.63502 2.43341 2.63912 2.63600 2.89274 2.05751 2.05774 2.66919 2.63095 2.64026 2.06352 2.05466 2.06232 2.63198 2.04806 2.63567 2.04775 2.63373 2.04693 2.62995 2.04770 2.63864 2.04834 2.63505 2.04825 2.64943 2.04781 2.04812 2.04833 1.52831 2.03238 2.15051 2.07123 2.06014 1.92276 2.08225 2.09988 2.10083 2.13297 2.10114 2.04906 1.92529 1.91842 1.83013 1.96044 1.91560 1.90946 1.90837 2.24701 2.12781 2.01418 2.18605 2.08296 1.93197 1.89386 1.92066 1.91151 1.90048 1.90520 2.08864 2.08764 2.10690 2.08888 2.08834 2.10596 2.01923 2.05116 2.21278 2.05783 2.11471 2.11064 2.07674 2.09023 2.11621 2.09797 2.08798 2.09721 2.09752 2.08740 2.09822 2.10883 2.08313 2.09123 2.11219 2.08491 2.08608 2.09236 2.09508 2.09574 -0.00204 3.14020 -3.13377 0.00137 1.24181 -0.92933 -2.98006 -3.09311 0.05563 1.97231 -1.19201 -1.11322 2.00564 -3.13553 0.01056 -0.04967 3.09643 1.98324 -0.11480 -2.19836 -1.10521 3.07993 0.99637 -0.00154 3.13890 -0.00019 3.13414 3.12882 -0.01679 0.00996 -3.13564 -3.13926 0.00586 -0.02064 3.12448 0.34634 2.49314 -1.66173 -2.79967 -0.65287 1.47544 0.00251 -3.13800 -3.13968 0.00299 3.13871 -0.00223 -0.00216 3.14009 3.14084 -0.00057 -0.00194 3.13983 0.00461 3.13827 -3.13292 0.00074 0.01679 -3.13503 -3.12836 0.00300 0.00036 -3.14112 3.14130 -0.00018 0.00020 -3.14124 -3.14157 0.00018 -0.00840 3.13653 3.14116 0.00291 -0.00235 3.13590 -3.13365 0.00460 0.00061 -3.14114 -3.14110 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001187 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.959835e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7639 1.7699 1.44 1.3357 1.2375 1.4374 1.3495 1.4722 1.3944 1.2877 1.3966 1.3949 1.5308 1.0888 1.0889 1.4125 1.3922 1.3972 1.092 1.0873 1.0913 1.3928 1.0838 1.3947 1.0836 1.3937 1.0832 1.3917 1.0836 1.3963 1.0839 1.3944 1.0839 1.402 1.0837 1.0838 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5659 116.4459 123.2125 118.6716 118.0405 110.1664 119.3057 120.3125 120.3689 122.2124 120.3851 117.402 110.3099 109.9157 104.8578 112.3268 109.758 109.4033 109.3413 128.7439 121.9147 115.4034 125.2515 119.3451 110.6936 108.5098 110.046 109.5215 108.8903 109.1587 119.67 119.6133 120.7163 119.6839 119.6525 120.6633 115.6925 117.5228 126.7836 117.9048 121.1647 120.9305 118.9883 119.7622 121.2496 120.2045 119.6327 120.1612 120.1787 119.6001 120.2185 120.8271 119.3542 119.8187 121.0199 119.4566 119.5236 119.8837 120.0393 120.0768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1161 179.9204 -179.5531 0.0774 71.1505 -53.247 -170.7429 -177.2198 3.1894 112.983 -68.3183 -63.7935 114.9052 -179.6461 0.6141 -2.8504 177.4097 113.6123 -6.5967 -125.9745 -63.3323 176.4587 57.081 -0.0881 179.8459 -0.0104 179.5739 179.2693 -0.9608 0.5714 -179.6587 -179.8675 0.3349 -1.1828 179.0197 19.8453 142.8461 -95.2081 -160.4098 -37.4091 84.5368 0.143 -179.7951 -179.8905 0.1714 179.8356 -0.1277 -0.1238 179.9129 179.9572 -0.0328 -0.1112 179.8988 0.2639 179.8098 -179.5034 0.0425 0.962 -179.6236 -179.2426 0.1719 0.0204 -179.9731 179.9838 -0.0097 0.0117 -179.9795 -179.9985 0.0103 -0.4817 179.7094 179.9748 0.1659 -0.1344 179.6744 -179.5452 0.2636 0.035 -179.9739 -179.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0339904240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6281,2.8682,-.8664;-.7119,1.7535,-1.2167;-2.087,1.5631,1.0815;-2.3957,-.6545,.8538;.8689,.5225,-.0519;-2.2115,-1.8537,.112;-2.0467,.5575,.3857;-1.6191,.6673,-1.0713;2.779,1.8889,-.0011;2.1795,.6695,.3504;-2.7669,-.7709,2.2591;-1.2261,-2.7521,.5075;-3.0231,-2.1458,-.9765;.4792,1.5672,-.6801;4.0937,2.1827,.327;2.9198,-.2773,1.0513;-1.0447,-3.932,-.1964;-2.8256,-3.3216,-1.688;4.8158,1.2262,1.0229;4.233,.0095,1.3806;-1.8402,-4.2172,-1.2988;-1.1775,-.2445,-1.4701;-2.4859,.9239,-1.6809;-1.9135,-.6143,2.919;-3.1647,-1.7658,2.4341;-3.5417,-.0498,2.5125;-.5958,-2.5225,1.3575;-3.802,-1.4541,-1.2713;4.5472,3.1249,.0495;2.4685,-1.2211,1.3282;-.2727,-4.6249,.1109;-3.4527,-3.5406,-2.542;5.8442,1.4279,1.2904;4.817,-.7216,1.9234;-1.692,-5.135,-1.8521; 0.000000 2.615478 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9.761718 7.645242 1.396307 1.394412 9.946463 8.982056 0.000000 4.305906 2.080152 3.236404 2.667289 2.630853 2.557990 2.189756 1.088783 4.807595 3.986648 4.095163 3.193448 2.893860 2.607770 6.165697 4.871384 3.949135 3.704298 6.747536 6.199825 4.165480 0.000000 4.649609 2.015768 2.960246 2.932912 3.804439 3.145892 2.157768 1.088908 5.664906 5.159420 4.282475 4.286046 2.955535 3.221406 7.053955 6.251966 5.058951 3.992576 7.866533 7.521473 4.937813 1.777332 0.000000 6.384759 4.954314 2.779724 2.120319 4.442128 3.186964 2.753564 4.172921 6.299271 5.274323 1.091968 3.492005 4.402974 4.964091 7.371882 5.535047 4.846966 5.541306 7.538173 6.713568 5.725731 4.406973 4.837974 0.000000 7.605585 5.699211 3.772476 2.089431 5.534996 2.520941 3.308171 4.552123 7.666870 6.563564 1.087281 2.872179 3.484852 6.000151 8.832156 6.832373 3.996298 4.462827 9.010916 8.103762 4.673802 4.647992 4.935322 1.779903 0.000000 6.925260 5.075645 2.656796 2.111788 5.364561 3.254438 2.701106 4.160788 7.260292 6.410686 1.091330 4.101445 4.011219 5.510210 8.444997 6.944608 5.346468 5.283294 8.835629 8.161770 5.846044 4.664050 4.445727 1.776242 1.775393 0.000000 6.808643 5.204957 4.488613 2.654044 4.258810 2.149602 3.610104 4.145595 6.479211 5.142930 3.000948 1.083784 3.399945 5.134879 7.569550 5.119928 2.157891 3.875511 7.529305 6.425916 3.404310 3.600802 4.839371 3.025018 2.808864 4.079471 0.000000 7.003920 4.396362 4.106309 2.673314 5.516519 2.148417 3.087545 3.031954 7.729035 6.901166 3.730448 3.400284 1.083624 5.379587 9.108494 7.683478 3.874786 2.158955 9.691923 9.058674 3.403312 3.129397 2.531856 4.677195 3.840797 3.914501 4.288414 0.000000 3.089524 5.620490 6.817105 8.178492 4.534120 8.871619 7.168356 6.806771 2.161590 3.436044 8.808314 9.004574 9.692271 4.446982 1.083188 3.916611 9.928272 10.547023 2.160475 3.416613 10.658961 6.907665 7.620726 8.224824 9.706772 9.186061 8.568632 9.815774 0.000000 4.746348 5.080604 5.353093 5.306113 2.747012 5.576475 5.108629 5.186481 3.408760 2.151587 5.750571 5.049000 6.745666 3.985538 3.917010 1.083598 5.851675 7.357094 3.419183 2.162338 6.967167 4.738838 6.259138 5.076447 6.236090 6.601262 4.305102 7.351490 5.000196 0.000000 8.480988 6.750332 6.638118 4.590187 5.983581 3.392823 5.550642 5.597428 8.167626 6.837591 5.142244 2.146550 3.875177 6.805046 9.221796 6.716590 1.083937 3.398956 9.108695 7.949464 2.155336 4.753744 6.028104 5.409009 4.651035 6.132592 2.482333 4.958700 10.224761 5.835047 0.000000 8.623087 6.132866 6.381645 4.601989 6.924136 3.392643 5.220488 4.817294 9.177764 8.231232 5.606405 3.875654 2.147907 6.977530 10.509212 8.819992 3.399581 1.083886 10.953568 10.187785 2.154193 4.392274 4.380114 6.485666 5.349447 6.031337 4.959374 2.482773 11.276634 8.334414 4.297470 0.000000 4.984999 7.078947 7.877541 8.825127 5.264453 9.396758 8.114259 7.959514 3.371718 3.874991 9.264681 9.172004 10.423400 5.754717 2.144173 3.407998 10.010183 11.158460 1.083657 2.156601 10.970715 7.825442 8.933913 8.499020 10.006218 9.828466 8.516779 10.775333 2.481734 4.309023 10.054645 12.017355 0.000000 5.592861 6.874830 7.296863 7.662951 4.612604 8.046516 7.303057 7.331336 3.847623 3.385297 7.987852 7.524546 9.202776 5.585408 3.406357 2.143603 8.268860 9.811357 2.153577 1.083816 9.389617 6.981936 8.395139 7.176828 8.528956 8.741189 6.735845 9.756491 4.304240 2.486889 8.136929 10.764871 2.474958 0.000000 9.266855 7.127154 7.374435 5.307829 7.119176 3.870496 6.159441 5.858939 9.369583 8.208141 6.141929 3.399388 3.399764 7.578566 10.562146 8.418931 2.154038 2.152729 10.703533 9.716542 1.083931 5.073294 5.848342 6.766394 5.663393 6.895944 4.300355 4.300029 11.460749 7.713673 2.483526 2.483158 11.703940 10.071670 0.000000 C16H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9827,-1.676,-.8439;-.3542,-1.9079,-.9059;.5629,-1.9692,1.6364;2.2869,-.5581,1.2252;-1.2152,.1623,-.2164;3.1076,.1855,.3087;1.2618,-1.342,.8306;.9871,-1.4392,-.6722;-3.5711,-.0959,-.3258;-2.4709,.7408,-.0353;2.5273,-.4082,2.6698;3.0529,1.5809,.3197;3.9695,-.4797,-.5633;-1.3408,-1.0534,-.6221;-4.8854,.3441,-.1939;-2.7011,2.048,.4009;3.8561,2.3092,-.5545;4.7619,.2549,-1.4452;-5.095,1.6514,.2415;-4.0129,2.4929,.5356;4.708,1.6483,-1.4417;1.1429,-.4905,-1.1834;1.6295,-2.1986,-1.1154;1.6767,.0758,3.1543;3.4188,.1981,2.8103;2.684,-1.3869,3.1264;2.3828,2.0852,1.0062;4.0142,-1.5623,-.551;-5.7202,-.3076,-.4214;-1.862,2.6952,.6272;3.8109,3.3922,-.5476;5.4267,-.2636,-2.1265;-6.1087,2.0181,.3528;-4.2003,3.5056,.8731;5.3284,2.2177,-2.1241; 0.5367822 0.1541027 0.1407021 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= 571 571 571 571 571 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-07 NBFU= 553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 1.46475401e+00 1.85269832e+00 -7.85516546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000133089 0.013766995 -0.006144788 -0.006152998 0.008397112 -0.008460666 -0.001125091 0.016843088 0.011640202 -0.001257886 0.002130907 0.000968371 -0.004009852 -0.011449882 0.003378925 -0.000306172 -0.004836736 -0.001990943 -0.000344422 -0.010779031 -0.008525621 -0.007290453 -0.006750203 -0.004611681 0.004817677 0.001819106 0.001004806 0.003570384 -0.003078327 0.002863570 -0.003368096 -0.002086013 0.007616286 0.003777573 0.000477647 0.004375522 -0.004083019 0.003004996 -0.002109650 0.001872806 0.002558271 -0.001121257 0.002520275 0.004286343 -0.001145998 -0.001778844 -0.004870155 0.001631250 0.003551292 -0.003169688 0.001257391 -0.003293480 -0.001009636 -0.003806571 0.005172287 0.000646869 0.001613354 0.003203961 -0.003308248 0.002725158 0.000844389 -0.004342768 -0.002861065 0.000765530 0.000581461 0.001469027 -0.000162302 0.000813038 0.000755000 0.002237447 0.001078553 0.000219598 -0.000271111 -0.001902766 -0.000446530 -0.000413518 0.002361917 -0.000695675 -0.000182561 0.000630432 0.000771988 -0.000218900 0.001196944 0.000247364 0.000140747 0.001055813 -0.000375442 -0.000981000 -0.000811964 0.000014144 0.001045210 -0.000998908 0.000497608 -0.000924976 -0.000220673 -0.001185289 0.001474889 0.000334234 0.000386959 0.000867705 -0.001008612 0.000793632 0.000169416 -0.001360115 -0.000748979 0.016843088 0.004102234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1276.59241162457 -1276.59241406370 -0.000002439126 -1276.59241399402 0.000000069675 -1276.59241412036 -0.000000126336 -1276.59241412184 -0.000000001486 -1276.59241412231 -0.000000000470 -1276.59241412244 -0.000000000131 -1276.59241412236 0.000000000085 -1276.59241412230 0.000000000063 -1276.59241412 9 1.272310910164e+03 -6.399117179941e+03 2.147446635147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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) PT104314S 2022-11-14T12:35:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.184262 -0.081645 -0.465943 0.338733 0.145066 -0.918062 0.136703 -0.206182 1.646863 -1.533938 -0.216308 0.389456 0.240995 0.140949 -0.239621 -0.264914 -0.479366 -0.376026 -0.014983 -0.554911 -0.059833 0.235325 0.240636 0.190460 0.187054 0.183869 0.174128 0.164534 0.175283 0.168670 0.168570 0.168400 0.167817 0.166258 0.166223 -0.00000 -88.89071 -19.19205 -19.10868 -14.36343 -14.32451 -10.30851 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18328 -10.18295 -10.18169 -10.18159 -10.18148 -10.18003 -10.17977 -10.17923 -7.97700 -5.94012 -5.93679 -5.93196 -1.11747 -1.05621 -0.97432 -0.95960 -0.86115 -0.86103 -0.81634 -0.77626 -0.75818 -0.75742 -0.75283 -0.73229 -0.70034 -0.63954 -0.62696 -0.61837 -0.60942 -0.59427 -0.56231 -0.54278 -0.52665 -0.52153 -0.50522 -0.49633 -0.48528 -0.48164 -0.46618 -0.46164 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40409 -0.39647 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29101 -0.28121 -0.26694 -0.25109 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00222 0.01146 0.01697 0.02060 0.02375 0.02742 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05437 0.05970 0.06355 0.06737 0.07029 0.07368 0.07654 0.07948 0.08430 0.08967 0.09137 0.09262 0.10346 0.10488 0.10820 0.11136 0.11845 0.12170 0.12238 0.12695 0.12757 0.13260 0.13471 0.13671 0.14042 0.14178 0.14724 0.15210 0.15489 0.15737 0.15855 0.16420 0.16710 0.16953 0.17191 0.17480 0.17876 0.18286 0.18524 0.18679 0.18919 0.19102 0.19432 0.19842 0.19996 0.20268 0.20413 0.21173 0.21199 0.21483 0.21632 0.21779 0.22001 0.22393 0.22835 0.22884 0.23169 0.23443 0.23655 0.23903 0.24370 0.24466 0.24939 0.25047 0.25295 0.25685 0.25973 0.26364 0.26623 0.27105 0.27809 0.28013 0.28761 0.29035 0.29319 0.29723 0.29788 0.30468 0.30903 0.31029 0.31679 0.32194 0.32445 0.32807 0.33187 0.33320 0.33590 0.33757 0.34752 0.35002 0.35671 0.35872 0.36578 0.36614 0.36999 0.37473 0.38430 0.38602 0.39035 0.39299 0.40787 0.41580 0.41715 0.42812 0.43936 0.44536 0.46154 0.46543 0.47520 0.49344 0.50036 0.50366 0.51596 0.51867 0.52711 0.52979 0.53449 0.53808 0.54055 0.54120 0.55123 0.55883 0.56177 0.56722 0.57437 0.57569 0.58077 0.58530 0.59240 0.59306 0.59890 0.60983 0.61743 0.62216 0.63236 0.64004 0.64404 0.65351 0.66665 0.66844 0.67521 0.68091 0.68572 0.69362 0.69504 0.70233 0.70737 0.71027 0.71743 0.72145 0.72994 0.73401 0.73961 0.74269 0.74696 0.75762 0.76423 0.76679 0.77191 0.77916 0.78567 0.79306 0.80802 0.81354 0.81636 0.82298 0.82871 0.83191 0.83409 0.83998 0.84804 0.85221 0.85255 0.86266 0.86971 0.87841 0.88698 0.89953 0.90893 0.91399 0.91673 0.92809 0.93945 0.95077 0.95412 0.95964 0.96684 0.99047 0.99962 1.00183 1.00633 1.01212 1.02154 1.02572 1.03036 1.03361 1.04427 1.05585 1.06283 1.06984 1.08191 1.08468 1.09252 1.10063 1.12073 1.13213 1.13760 1.14897 1.15707 1.17029 1.18321 1.20597 1.22071 1.22829 1.25066 1.25743 1.27286 1.28466 1.29818 1.29973 1.30811 1.32976 1.33423 1.34772 1.39278 1.40535 1.41985 1.43433 1.43916 1.45640 1.47086 1.48183 1.49408 1.50107 1.50706 1.51451 1.52042 1.52723 1.54086 1.56213 1.56784 1.57199 1.57273 1.57463 1.57958 1.58963 1.60685 1.60950 1.62564 1.63916 1.64522 1.65335 1.65633 1.66048 1.66532 1.68044 1.68576 1.69313 1.70762 1.72756 1.73483 1.74310 1.74860 1.75312 1.75703 1.77201 1.77485 1.78651 1.79793 1.82414 1.83610 1.84734 1.87068 1.87585 1.87949 1.88837 1.89195 1.90063 1.90443 1.91525 1.91702 1.91964 1.92388 1.93413 1.94581 1.96057 1.96648 1.97062 1.98392 1.99223 2.00209 2.00459 2.01660 2.03001 2.03541 2.04279 2.04709 2.07238 2.07749 2.08603 2.09024 2.11130 2.12620 2.13807 2.15491 2.19057 2.20318 2.21414 2.23332 2.27010 2.28490 2.29941 2.32109 2.32667 2.35504 2.38643 2.40028 2.40367 2.40933 2.42413 2.42782 2.44056 2.45374 2.46006 2.49004 2.51317 2.53953 2.55143 2.55672 2.58986 2.59365 2.61114 2.62462 2.65441 2.65649 2.66445 2.67367 2.67818 2.69013 2.69802 2.70111 2.71715 2.72789 2.73300 2.73763 2.74676 2.76226 2.76821 2.77303 2.78103 2.78834 2.79239 2.79984 2.80193 2.81054 2.83363 2.83503 2.84416 2.86135 2.86612 2.87995 2.88999 2.89613 2.90404 2.91106 2.92355 2.93016 2.93418 2.94556 2.96513 2.98385 3.00077 3.02215 3.03903 3.04528 3.07573 3.08694 3.10749 3.13428 3.14982 3.17790 3.18603 3.20955 3.28189 3.32557 3.33561 3.35130 3.37080 3.38349 3.38865 3.40941 3.41791 3.46119 3.49225 3.50296 3.52892 3.54781 3.58068 3.59093 3.63858 3.65283 3.75801 3.78620 3.81469 3.84643 3.89164 3.90611 3.96420 3.98311 3.99485 4.01727 4.03161 4.03981 4.05759 4.06541 4.10664 4.15072 4.16428 4.17114 4.20792 4.49519 4.82966 4.84340 4.87823 5.00053 5.01570 5.04275 5.12418 5.24197 5.42702 5.75738 5.80418 7.99477 17.29241 17.52066 17.54510 23.57415 23.63366 23.82285 23.84527 23.90480 23.91847 23.94592 23.95166 23.96486 23.96801 24.03447 24.07257 24.08889 24.09333 24.17750 24.19197 35.59011 35.65440 49.92408 50.01911 189.16524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.199904 -0.088756 -0.462977 0.384104 0.127045 -1.007759 0.074537 -0.188489 1.669590 -1.453263 -0.229869 0.526761 0.164158 0.210132 -0.349667 -0.408932 -0.424512 -0.368567 -0.026254 -0.434622 -0.100237 0.245319 0.240972 0.191078 0.188032 0.188191 0.175202 0.167340 0.177163 0.164940 0.170564 0.170536 0.170254 0.169195 0.168694 -0.00000 1.79745424e+00 1.63067072e+00 -8.30961588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5687 4.1448 -2.1121 6.5202 -95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500 21.8024 -9.2573 -12.5451 -3.9562 -3.0352 10.2500 -35.4649 38.0988 8.4625 17.9841 5.0854 -26.3705 44.3604 5.8007 -10.0227 -10.2959 -7203.2952 -1704.2513 -972.9318 -74.8159 -175.5455 -18.3490 59.6485 40.8318 14.5299 -1467.0342 -1449.4457 -490.8855 11.0184 -63.8827 17.8307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1276.5924141 3.622E-9 6.04E-6 7.7096912,-2.9001801,-4.8095111,12.0565569,8.3702517,-3.0758465 C01[X(C16H14N2O2S1)] -0.3410549 -2.4777904 -0.5697913 -0.000004065 0.000002521 0.000002766 -0.000018954 -0.000015978 0.000001258 -0.000002691 -0.000003859 0.000008415 -0.000003485 -0.000018761 -0.000011702 0.000005388 -0.000011873 0.000009622 -0.000007176 0.000003417 -0.000007537 -0.000000472 0.000006527 -0.000011104 0.000020713 0.000015650 -0.000003328 0.000007993 -0.000000130 0.000005421 -0.000001144 0.000002189 0.000000185 -0.000001141 -0.000004237 0.000017155 0.000003186 -0.000007055 0.000000984 0.000004873 0.000006630 0.000004125 -0.000000225 0.000015986 -0.000003308 -0.000001390 -0.000004680 0.000004744 0.000004271 0.000005220 -0.000000049 -0.000000433 0.000004163 -0.000001848 0.000005553 -0.000004968 -0.000000865 -0.000003020 0.000001566 -0.000000026 -0.000002600 0.000000189 -0.000000880 -0.000001318 0.000003853 -0.000006275 -0.000001569 0.000000939 0.000002318 -0.000007056 0.000001972 0.000007570 -0.000000365 -0.000002202 -0.000000641 0.000003985 -0.000002854 -0.000002782 0.000002668 -0.000002568 -0.000000536 0.000000228 0.000000011 -0.000003266 0.000000322 -0.000000928 -0.000000642 -0.000003137 0.000002754 0.000003115 -0.000001079 0.000000018 -0.000002343 0.000001992 0.000000554 -0.000005616 0.000000360 0.000002755 -0.000001471 -0.000001458 0.000000646 0.000001480 0.000000237 0.000000675 -0.000001264 0.000001011 0.000001858 -0.000003676 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.704,2.9183,-.9252;-.5125,1.5316,-1.2873;-1.8378,1.4008,1.0653;-2.3352,-.7994,.8535;1.1828,.5035,-.034;-2.3736,-2.007,.0748;-1.8682,.3733,.3762;-1.3732,.3975,-1.0722;2.9449,2.0915,.0172;2.4703,.8174,.3999;-2.7606,-.8532,2.2618;-1.5512,-3.0775,.4327;-3.2431,-2.1178,-1.0102;.6919,1.4821,-.7118;4.2124,2.5428,.375;3.2902,-.0179,1.1629;-1.5934,-4.2567,-.3072;-3.2715,-3.2966,-1.7551;5.016,1.6951,1.1353;4.5578,.4285,1.5245;-2.4493,-4.367,-1.4049;-.8544,-.5193,-1.3473;-2.2143,.5534,-1.746;-1.9164,-.6615,2.9274;-3.1645,-1.8424,2.4628;-3.5339,-.106,2.4478;-.8842,-2.98,1.2814;-3.8875,-1.2856,-1.268;4.5646,3.5218,.0736;2.9323,-.9961,1.4616;-.9526,-5.0861,-.0308;-3.9433,-3.379,-2.6016;6.0068,2.0229,1.4273;5.2003,-.2134,2.116;-2.4765,-5.2843,-1.9817; Gaussian 16 GINC-DEPAZ11 APULGAR Optimization mefenacet CONF22 water EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.704,2.9183,-.9252;-.5125,1.5316,-1.2873;-1.8378,1.4008,1.0653;-2.3352,-.7994,.8535;1.1828,.5035,-.034;-2.3736,-2.007,.0748;-1.8682,.3733,.3762;-1.3732,.3975,-1.0722;2.9449,2.0915,.0172;2.4703,.8174,.3999;-2.7606,-.8532,2.2618;-1.5512,-3.0775,.4327;-3.2431,-2.1178,-1.0102;.6919,1.4821,-.7118;4.2124,2.5428,.375;3.2902,-.0179,1.1629;-1.5934,-4.2567,-.3072;-3.2715,-3.2966,-1.7551;5.016,1.6951,1.1353;4.5578,.4285,1.5245;-2.4493,-4.367,-1.4049;-.8544,-.5193,-1.3473;-2.2143,.5534,-1.746;-1.9164,-.6615,2.9274;-3.1645,-1.8424,2.4628;-3.5339,-.106,2.4478;-.8842,-2.98,1.2814;-3.8875,-1.2856,-1.268;4.5646,3.5218,.0736;2.9323,-.9961,1.4616;-.9526,-5.0861,-.0308;-3.9433,-3.379,-2.6016;6.0068,2.0229,1.4273;5.2003,-.2134,2.116;-2.4765,-5.2843,-1.9817; Optimization mefenacet CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/water/CONF22/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7639 1.7699 1.44 1.3357 1.2375 1.4374 1.3495 1.4722 1.3944 1.2877 1.3966 1.3949 1.5308 1.0888 1.0889 1.4125 1.3922 1.3972 1.092 1.0873 1.0913 1.3928 1.0838 1.3947 1.0836 1.3937 1.0832 1.3917 1.0836 1.3963 1.0839 1.3944 1.0839 1.402 1.0837 1.0838 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5659 116.4459 123.2125 118.6716 118.0405 110.1664 119.3057 120.3125 120.3689 122.2124 120.3851 117.402 110.3099 109.9157 104.8578 112.3268 109.758 109.4033 109.3413 128.7439 121.9147 115.4034 125.2515 119.3451 110.6936 108.5098 110.046 109.5215 108.8903 109.1587 119.67 119.6133 120.7163 119.6839 119.6525 120.6633 115.6925 117.5228 126.7836 117.9048 121.1647 120.9305 118.9883 119.7622 121.2496 120.2045 119.6327 120.1612 120.1787 119.6001 120.2185 120.8271 119.3542 119.8187 121.0199 119.4566 119.5236 119.8837 120.0393 120.0768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1161 179.9204 -179.5531 0.0774 71.1505 -53.247 -170.7429 -177.2198 3.1894 112.983 -68.3183 -63.7935 114.9052 -179.6461 0.6141 -2.8504 177.4097 113.6123 -6.5967 -125.9745 -63.3323 176.4587 57.081 -0.0881 179.8459 -0.0104 179.5739 179.2693 -0.9608 0.5714 -179.6587 -179.8675 0.3349 -1.1828 179.0197 19.8453 142.8461 -95.2081 -160.4098 -37.4091 84.5368 0.143 -179.7951 -179.8905 0.1714 179.8356 -0.1277 -0.1238 179.9129 179.9572 -0.0328 -0.1112 179.8988 0.2639 179.8098 -179.5034 0.0425 0.962 -179.6236 -179.2426 0.1719 0.0204 -179.9731 179.9838 -0.0097 0.0117 -179.9795 -179.9985 0.0103 -0.4817 179.7094 179.9748 0.1659 -0.1344 179.6744 -179.5452 0.2636 0.035 -179.9739 -179.9714 0.0197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00201 0.00424 0.00590 0.00681 0.01446 0.01701 0.01704 0.01739 0.01761 0.01854 0.01896 0.01968 0.02244 0.02296 0.02371 0.02403 0.02495 0.02595 0.02654 0.02740 0.02858 0.02888 0.02921 0.02998 0.03358 0.04111 0.04528 0.05576 0.05943 0.05996 0.06980 0.09849 0.10690 0.10713 0.11130 0.11234 0.11577 0.12076 0.12128 0.12143 0.12447 0.12644 0.13835 0.15256 0.16932 0.17354 0.17681 0.18307 0.18351 0.18546 0.19101 0.19204 0.19230 0.19418 0.20963 0.21568 0.22023 0.22201 0.23152 0.24562 0.25162 0.25602 0.28662 0.29549 0.30460 0.32381 0.33469 0.33784 0.34460 0.34739 0.35260 0.35368 0.35522 0.35590 0.35675 0.35833 0.35868 0.35876 0.35952 0.35988 0.36232 0.36531 0.36984 0.39563 0.39790 0.40919 0.41854 0.42961 0.43137 0.45776 0.46148 0.46284 0.46304 0.49943 0.50510 0.51381 0.60299 0.72411 Angle between quadratic step and forces= 76.14 degrees. 1 2 0.00051271 0.00000015 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33336 3.34468 2.72112 2.52413 2.33850 2.71631 2.55015 2.78197 2.63503 2.43338 2.63911 2.63601 2.89275 2.05750 2.05774 2.66917 2.63095 2.64026 2.06352 2.05466 2.06232 2.63199 2.04806 2.63566 2.04775 2.63374 2.04693 2.62996 2.04770 2.63864 2.04834 2.63506 2.04825 2.64942 2.04782 2.04812 2.04833 1.52831 2.03236 2.15046 2.07121 2.06019 1.92277 2.08228 2.09985 2.10083 2.13301 2.10112 2.04905 1.92527 1.91839 1.83011 1.96047 1.91564 1.90945 1.90837 2.24701 2.12781 2.01417 2.18605 2.08296 1.93197 1.89385 1.92067 1.91151 1.90049 1.90518 2.08864 2.08765 2.10690 2.08888 2.08833 2.10597 2.01921 2.05116 2.21279 2.05783 2.11472 2.11064 2.07674 2.09024 2.11620 2.09796 2.08798 2.09721 2.09751 2.08742 2.09821 2.10883 2.08312 2.09123 2.11219 2.08491 2.08608 2.09236 2.09508 2.09573 -0.00203 3.14020 -3.13379 0.00135 1.24181 -0.92933 -2.98003 -3.09307 0.05567 1.97193 -1.19238 -1.11341 2.00547 -3.13542 0.01072 -0.04975 3.09638 1.98291 -0.11513 -2.19867 -1.10536 3.07979 0.99625 -0.00154 3.13890 -0.00018 3.13416 3.12884 -0.01677 0.00997 -3.13564 -3.13928 0.00585 -0.02064 3.12448 0.34637 2.49313 -1.66169 -2.79968 -0.65291 1.47545 0.00250 -3.13802 -3.13968 0.00299 3.13872 -0.00223 -0.00216 3.14007 3.14085 -0.00057 -0.00194 3.13983 0.00461 3.13827 -3.13293 0.00074 0.01679 -3.13502 -3.12837 0.00300 0.00036 -3.14112 3.14131 -0.00017 0.00020 -3.14123 -3.14157 0.00018 -0.00841 3.13652 3.14115 0.00290 -0.00235 3.13591 -3.13365 0.00460 0.00061 -3.14114 -3.14109 0.00034 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -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 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00008 0.00002 0.00000 -0.00005 0.00005 0.00006 -0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00007 0.00004 -0.00011 -0.00001 -0.00002 0.00004 -0.00001 -0.00006 -0.00001 0.00007 0.00003 0.00003 0.00001 -0.00001 -0.00009 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00006 -0.00012 -0.00004 -0.00003 0.00084 0.00083 0.00091 0.00090 -0.00006 -0.00012 -0.00013 -0.00019 0.00039 0.00036 0.00035 0.00045 0.00043 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00011 0.00016 0.00013 0.00017 0.00022 0.00019 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00000 0.00005 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00008 0.00002 0.00000 -0.00005 0.00005 0.00006 -0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00007 0.00004 -0.00011 -0.00001 -0.00002 0.00004 -0.00001 -0.00006 -0.00001 0.00007 0.00003 0.00003 0.00001 -0.00001 -0.00009 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00006 -0.00012 -0.00004 -0.00003 0.00084 0.00083 0.00091 0.00090 -0.00006 -0.00012 -0.00013 -0.00019 0.00039 0.00036 0.00035 0.00045 0.00043 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00011 0.00016 0.00013 0.00017 0.00022 0.00019 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00000 0.00005 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.33338 3.34466 2.72104 2.52415 2.33850 2.71626 2.55020 2.78202 2.63503 2.43341 2.63913 2.63600 2.89274 2.05750 2.05774 2.66917 2.63095 2.64026 2.06351 2.05465 2.06231 2.63197 2.04805 2.63567 2.04775 2.63373 2.04693 2.62994 2.04770 2.63864 2.04834 2.63504 2.04825 2.64942 2.04781 2.04811 2.04833 1.52832 2.03239 2.15054 2.07125 2.06008 1.92276 2.08226 2.09988 2.10082 2.13294 2.10111 2.04913 1.92530 1.91842 1.83013 1.96046 1.91554 1.90948 1.90836 2.24701 2.12782 2.01418 2.18604 2.08296 1.93195 1.89385 1.92064 1.91154 1.90049 1.90521 2.08864 2.08764 2.10690 2.08888 2.08835 2.10595 2.01923 2.05116 2.21277 2.05783 2.11471 2.11065 2.07675 2.09022 2.11622 2.09797 2.08798 2.09720 2.09753 2.08739 2.09822 2.10883 2.08313 2.09123 2.11219 2.08492 2.08608 2.09235 2.09508 2.09575 -0.00203 3.14022 -3.13378 0.00136 1.24178 -0.92940 -2.98015 -3.09311 0.05564 1.97276 -1.19155 -1.11250 2.00638 -3.13548 0.01060 -0.04988 3.09619 1.98329 -0.11477 -2.19832 -1.10491 3.08021 0.99666 -0.00154 3.13890 -0.00018 3.13414 3.12885 -0.01678 0.00998 -3.13564 -3.13930 0.00580 -0.02067 3.12443 0.34648 2.49330 -1.66156 -2.79951 -0.65269 1.47563 0.00250 -3.13801 -3.13969 0.00298 3.13871 -0.00224 -0.00215 3.14009 3.14085 -0.00056 -0.00194 3.13983 0.00461 3.13826 -3.13291 0.00074 0.01682 -3.13503 -3.12832 0.00302 0.00035 -3.14112 3.14130 -0.00018 0.00020 -3.14123 -3.14157 0.00018 -0.00841 3.13653 3.14117 0.00293 -0.00236 3.13588 -3.13363 0.00460 0.00061 -3.14114 -3.14110 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001906 0.000513 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.026569e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1702.7906782975 35 35 35 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 -0.0330290013 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.639439 0.000000 4.336951 2.703390 0.000000 5.770573 3.652238 2.265577 0.000000 2.626244 2.345657 3.337318 3.855051 0.000000 6.471844 4.223865 3.589001 1.437412 4.354559 0.000000 4.575029 2.438633 1.237480 1.349483 3.081228 2.451990 0.000000 3.980606 1.439957 2.406438 2.462890 2.760889 2.845665 1.530776 0.000000 1.763936 3.737449 4.944655 6.077463 2.372599 6.714661 5.123150 4.764700 0.000000 2.599399 3.500551 4.398011 5.090395 1.394398 5.616546 4.361206 4.137141 1.412466 0.000000 6.656810 4.830893 2.713568 1.472155 4.760401 2.502788 2.419953 3.821529 6.801575 5.798187 0.000000 6.956248 5.028085 4.531802 2.445744 4.529456 1.396554 3.465841 3.791031 6.863355 5.598516 3.123429 0.000000 7.059945 4.566325 4.320042 2.456813 5.235747 1.394918 3.165159 3.134781 7.554124 6.576223 3.540948 2.421966 0.000000 1.769926 1.335711 3.092545 4.100983 1.287691 4.710536 2.994486 2.360245 2.445182 2.200119 5.120054 5.208724 5.341528 0.000000 2.850213 5.109831 6.195603 7.366804 3.674832 8.010336 6.456018 6.155967 1.392241 2.452060 7.982142 8.050453 8.900818 3.834129 0.000000 3.936656 4.781734 5.321516 5.687834 2.478971 6.100694 5.232689 5.188018 2.425157 1.397166 6.206207 5.773492 7.198346 3.537755 2.833423 0.000000 7.920525 5.969409 5.826721 3.721677 5.517357 2.411615 4.688289 4.721778 7.810278 6.539095 4.421138 1.392788 2.791245 6.190267 8.966911 6.631582 0.000000 8.004317 5.580596 5.663508 3.730614 6.102788 2.412051 4.469921 4.209073 8.415228 7.384938 4.729355 2.791778 1.394732 6.295433 9.728564 7.894334 2.415416 0.000000 4.087967 6.038235 6.860501 7.768020 4.180974 8.332822 7.050946 6.883259 2.386836 2.791406 8.260626 8.148579 9.346375 4.706975 1.393713 2.431780 9.010478 10.097260 0.000000 4.510452 5.901781 6.485366 7.033589 3.718182 7.488453 6.528031 6.474621 2.763874 2.402836 7.466247 7.127671 8.588529 4.588738 2.431202 1.391712 7.946272 9.269858 1.402015 0.000000 8.399681 6.209569 6.304192 4.223903 6.228406 2.786566 5.097135 4.895803 8.534115 7.371385 5.088097 2.417913 2.417641 6.675214 9.761718 7.645242 1.396307 1.394412 9.946463 8.982056 0.000000 4.305906 2.080152 3.236404 2.667289 2.630853 2.557990 2.189756 1.088783 4.807595 3.986648 4.095163 3.193448 2.893860 2.607770 6.165697 4.871384 3.949135 3.704298 6.747536 6.199825 4.165480 0.000000 4.649609 2.015768 2.960246 2.932912 3.804439 3.145892 2.157768 1.088908 5.664906 5.159420 4.282475 4.286046 2.955535 3.221406 7.053955 6.251966 5.058951 3.992576 7.866533 7.521473 4.937813 1.777332 0.000000 6.384759 4.954314 2.779724 2.120319 4.442128 3.186964 2.753564 4.172921 6.299271 5.274323 1.091968 3.492005 4.402974 4.964091 7.371882 5.535047 4.846966 5.541306 7.538173 6.713568 5.725731 4.406973 4.837974 0.000000 7.605585 5.699211 3.772476 2.089431 5.534996 2.520941 3.308171 4.552123 7.666870 6.563564 1.087281 2.872179 3.484852 6.000151 8.832156 6.832373 3.996298 4.462827 9.010916 8.103762 4.673802 4.647992 4.935322 1.779903 0.000000 6.925260 5.075645 2.656796 2.111788 5.364561 3.254438 2.701106 4.160788 7.260292 6.410686 1.091330 4.101445 4.011219 5.510210 8.444997 6.944608 5.346468 5.283294 8.835629 8.161770 5.846044 4.664050 4.445727 1.776242 1.775393 0.000000 6.808643 5.204957 4.488613 2.654044 4.258810 2.149602 3.610104 4.145595 6.479211 5.142930 3.000948 1.083784 3.399945 5.134879 7.569550 5.119928 2.157891 3.875511 7.529305 6.425916 3.404310 3.600802 4.839371 3.025018 2.808864 4.079471 0.000000 7.003920 4.396362 4.106309 2.673314 5.516519 2.148417 3.087545 3.031954 7.729035 6.901166 3.730448 3.400284 1.083624 5.379587 9.108494 7.683478 3.874786 2.158955 9.691923 9.058674 3.403312 3.129397 2.531856 4.677195 3.840797 3.914501 4.288414 0.000000 3.089524 5.620490 6.817105 8.178492 4.534120 8.871619 7.168356 6.806771 2.161590 3.436044 8.808314 9.004574 9.692271 4.446982 1.083188 3.916611 9.928272 10.547023 2.160475 3.416613 10.658961 6.907665 7.620726 8.224824 9.706772 9.186061 8.568632 9.815774 0.000000 4.746348 5.080604 5.353093 5.306113 2.747012 5.576475 5.108629 5.186481 3.408760 2.151587 5.750571 5.049000 6.745666 3.985538 3.917010 1.083598 5.851675 7.357094 3.419183 2.162338 6.967167 4.738838 6.259138 5.076447 6.236090 6.601262 4.305102 7.351490 5.000196 0.000000 8.480988 6.750332 6.638118 4.590187 5.983581 3.392823 5.550642 5.597428 8.167626 6.837591 5.142244 2.146550 3.875177 6.805046 9.221796 6.716590 1.083937 3.398956 9.108695 7.949464 2.155336 4.753744 6.028104 5.409009 4.651035 6.132592 2.482333 4.958700 10.224761 5.835047 0.000000 8.623087 6.132866 6.381645 4.601989 6.924136 3.392643 5.220488 4.817294 9.177764 8.231232 5.606405 3.875654 2.147907 6.977530 10.509212 8.819992 3.399581 1.083886 10.953568 10.187785 2.154193 4.392274 4.380114 6.485666 5.349447 6.031337 4.959374 2.482773 11.276634 8.334414 4.297470 0.000000 4.984999 7.078947 7.877541 8.825127 5.264453 9.396758 8.114259 7.959514 3.371718 3.874991 9.264681 9.172004 10.423400 5.754717 2.144173 3.407998 10.010183 11.158460 1.083657 2.156601 10.970715 7.825442 8.933913 8.499020 10.006218 9.828466 8.516779 10.775333 2.481734 4.309023 10.054645 12.017355 0.000000 5.592861 6.874830 7.296863 7.662951 4.612604 8.046516 7.303057 7.331336 3.847623 3.385297 7.987852 7.524546 9.202776 5.585408 3.406357 2.143603 8.268860 9.811357 2.153577 1.083816 9.389617 6.981936 8.395139 7.176828 8.528956 8.741189 6.735845 9.756491 4.304240 2.486889 8.136929 10.764871 2.474958 0.000000 9.266855 7.127154 7.374435 5.307829 7.119176 3.870496 6.159441 5.858939 9.369583 8.208141 6.141929 3.399388 3.399764 7.578566 10.562146 8.418931 2.154038 2.152729 10.703533 9.716542 1.083931 5.073294 5.848342 6.766394 5.663393 6.895944 4.300355 4.300029 11.460749 7.713673 2.483526 2.483158 11.703940 10.071670 0.000000 C16H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9827,-1.676,-.8439;-.3542,-1.9079,-.9059;.5629,-1.9692,1.6364;2.2869,-.5581,1.2252;-1.2152,.1623,-.2164;3.1076,.1855,.3087;1.2618,-1.342,.8306;.9871,-1.4392,-.6722;-3.5711,-.0959,-.3258;-2.4709,.7408,-.0353;2.5273,-.4082,2.6698;3.0529,1.5809,.3197;3.9695,-.4797,-.5633;-1.3408,-1.0534,-.6221;-4.8854,.3441,-.1939;-2.7011,2.048,.4009;3.8561,2.3092,-.5545;4.7619,.2549,-1.4452;-5.095,1.6514,.2415;-4.0129,2.4929,.5356;4.708,1.6483,-1.4417;1.1429,-.4905,-1.1834;1.6295,-2.1986,-1.1154;1.6767,.0758,3.1543;3.4188,.1981,2.8103;2.684,-1.3869,3.1264;2.3828,2.0852,1.0062;4.0142,-1.5623,-.551;-5.7202,-.3076,-.4214;-1.862,2.6952,.6272;3.8109,3.3922,-.5476;5.4267,-.2636,-2.1265;-6.1087,2.0181,.3528;-4.2003,3.5056,.8731;5.3284,2.2177,-2.1241; 0.5367822 0.1541027 0.1407021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-07 NBFU= 553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59241412241 -1276.59241412 1 1.272310909769e+03 -6.399117180710e+03 2.147446636311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10830 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 3.10D+02 8.08D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 5.57D+01 1.17D+00. 105 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 6.50D-01 9.67D-02. 105 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.77D-03 3.87D-03. 105 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 6.13D-06 1.64D-04. 98 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.24D-08 9.11D-06. 47 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.20D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 3.24D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.141 -5.820 365.611 -40.974 24.844 252.444 381.814 -0.861 406.874 -43.438 34.134 267.246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66895.700S 2022-11-14T13:21:57.000 -88.89071 -19.19205 -19.10868 -14.36343 -14.32451 -10.30851 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18328 -10.18295 -10.18169 -10.18159 -10.18148 -10.18003 -10.17977 -10.17923 -7.97700 -5.94012 -5.93679 -5.93196 -1.11747 -1.05621 -0.97432 -0.95960 -0.86115 -0.86103 -0.81634 -0.77626 -0.75818 -0.75742 -0.75283 -0.73229 -0.70034 -0.63954 -0.62696 -0.61837 -0.60942 -0.59427 -0.56231 -0.54278 -0.52665 -0.52153 -0.50522 -0.49633 -0.48528 -0.48164 -0.46618 -0.46164 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40409 -0.39647 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29101 -0.28121 -0.26694 -0.25109 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00222 0.01146 0.01697 0.02060 0.02375 0.02742 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05437 0.05970 0.06355 0.06737 0.07029 0.07368 0.07654 0.07948 0.08430 0.08967 0.09137 0.09262 0.10346 0.10488 0.10820 0.11136 0.11845 0.12170 0.12238 0.12695 0.12757 0.13260 0.13471 0.13671 0.14042 0.14178 0.14724 0.15210 0.15489 0.15737 0.15855 0.16420 0.16710 0.16953 0.17191 0.17480 0.17876 0.18286 0.18524 0.18679 0.18919 0.19102 0.19432 0.19842 0.19996 0.20268 0.20413 0.21173 0.21199 0.21483 0.21632 0.21779 0.22001 0.22393 0.22835 0.22884 0.23169 0.23443 0.23655 0.23903 0.24370 0.24466 0.24939 0.25047 0.25295 0.25685 0.25973 0.26364 0.26623 0.27105 0.27809 0.28013 0.28761 0.29035 0.29319 0.29723 0.29788 0.30468 0.30903 0.31029 0.31679 0.32194 0.32445 0.32807 0.33187 0.33320 0.33590 0.33757 0.34752 0.35002 0.35671 0.35872 0.36578 0.36614 0.36999 0.37473 0.38430 0.38602 0.39035 0.39299 0.40787 0.41580 0.41715 0.42812 0.43936 0.44536 0.46154 0.46543 0.47520 0.49344 0.50036 0.50366 0.51596 0.51867 0.52711 0.52979 0.53449 0.53808 0.54055 0.54120 0.55123 0.55883 0.56177 0.56722 0.57437 0.57569 0.58077 0.58530 0.59240 0.59306 0.59890 0.60983 0.61743 0.62216 0.63236 0.64004 0.64404 0.65351 0.66665 0.66844 0.67521 0.68091 0.68572 0.69362 0.69504 0.70233 0.70737 0.71027 0.71743 0.72145 0.72994 0.73401 0.73961 0.74269 0.74696 0.75762 0.76423 0.76679 0.77191 0.77916 0.78567 0.79306 0.80802 0.81354 0.81636 0.82298 0.82871 0.83191 0.83409 0.83998 0.84804 0.85221 0.85255 0.86266 0.86971 0.87841 0.88698 0.89953 0.90893 0.91399 0.91673 0.92809 0.93945 0.95077 0.95412 0.95964 0.96684 0.99047 0.99962 1.00183 1.00633 1.01212 1.02154 1.02572 1.03036 1.03361 1.04427 1.05585 1.06283 1.06984 1.08191 1.08468 1.09252 1.10063 1.12073 1.13213 1.13760 1.14897 1.15707 1.17029 1.18321 1.20597 1.22071 1.22829 1.25066 1.25743 1.27286 1.28466 1.29818 1.29973 1.30811 1.32976 1.33423 1.34772 1.39278 1.40535 1.41985 1.43433 1.43916 1.45640 1.47086 1.48183 1.49408 1.50107 1.50706 1.51451 1.52042 1.52723 1.54086 1.56213 1.56784 1.57199 1.57273 1.57463 1.57958 1.58963 1.60685 1.60950 1.62564 1.63916 1.64522 1.65335 1.65633 1.66048 1.66532 1.68044 1.68576 1.69313 1.70762 1.72756 1.73483 1.74310 1.74860 1.75312 1.75703 1.77201 1.77485 1.78651 1.79793 1.82414 1.83610 1.84734 1.87068 1.87585 1.87949 1.88837 1.89195 1.90063 1.90443 1.91525 1.91702 1.91964 1.92388 1.93413 1.94581 1.96057 1.96648 1.97062 1.98392 1.99223 2.00209 2.00459 2.01660 2.03001 2.03541 2.04279 2.04709 2.07238 2.07749 2.08603 2.09024 2.11130 2.12620 2.13807 2.15491 2.19057 2.20318 2.21414 2.23332 2.27010 2.28490 2.29941 2.32109 2.32667 2.35504 2.38643 2.40028 2.40367 2.40933 2.42413 2.42782 2.44056 2.45374 2.46006 2.49004 2.51317 2.53953 2.55143 2.55672 2.58986 2.59365 2.61114 2.62462 2.65441 2.65649 2.66445 2.67367 2.67818 2.69013 2.69802 2.70111 2.71715 2.72789 2.73300 2.73763 2.74676 2.76226 2.76821 2.77303 2.78103 2.78834 2.79239 2.79984 2.80193 2.81054 2.83363 2.83503 2.84416 2.86135 2.86612 2.87995 2.88999 2.89613 2.90404 2.91106 2.92355 2.93016 2.93418 2.94556 2.96513 2.98385 3.00077 3.02215 3.03903 3.04528 3.07573 3.08694 3.10749 3.13428 3.14982 3.17790 3.18603 3.20955 3.28189 3.32557 3.33561 3.35130 3.37080 3.38349 3.38865 3.40941 3.41791 3.46119 3.49225 3.50296 3.52892 3.54781 3.58068 3.59093 3.63858 3.65283 3.75801 3.78620 3.81469 3.84643 3.89164 3.90611 3.96420 3.98311 3.99485 4.01727 4.03161 4.03981 4.05759 4.06541 4.10664 4.15072 4.16428 4.17114 4.20792 4.49519 4.82966 4.84340 4.87823 5.00053 5.01570 5.04275 5.12418 5.24197 5.42702 5.75738 5.80418 7.99477 17.29241 17.52066 17.54510 23.57415 23.63366 23.82285 23.84527 23.90480 23.91847 23.94592 23.95166 23.96486 23.96801 24.03447 24.07257 24.08889 24.09333 24.17750 24.19197 35.59011 35.65440 49.92408 50.01911 189.16524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.199904 -0.088756 -0.462977 0.384104 0.127045 -1.007759 0.074537 -0.188489 1.669590 -1.453263 -0.229869 0.526761 0.164158 0.210132 -0.349667 -0.408932 -0.424512 -0.368567 -0.026254 -0.434622 -0.100237 0.245319 0.240972 0.191078 0.188032 0.188191 0.175202 0.167340 0.177163 0.164940 0.170564 0.170536 0.170254 0.169195 0.168694 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N C C C C C C C C C C C C C C C C -0.199904 -0.088756 -0.462977 0.384104 0.127045 -1.007759 0.074537 0.297802 1.669590 -1.453263 0.337433 0.701963 0.331498 0.210132 -0.172504 -0.243992 -0.253948 -0.198031 0.144000 -0.265427 0.068457 0.00000 1.79745444e+00 1.63067123e+00 -8.30961268e-01 3.64140712e+02 -5.82017820e+00 3.65610811e+02 -4.09740221e+01 2.48441672e+01 2.52444219e+02 -5.2668 0.0015 0.0015 0.0021 4.4252 4.8926 16.8283 26.8751 32.0699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1745 26.7029 31.8599 42.8642 53.5940 83.6690 110.1212 127.3266 152.9109 182.3621 191.1945 237.2274 267.8257 327.0935 343.4627 355.5631 387.8475 403.2004 420.9290 433.8887 435.5594 479.9322 503.2369 516.5864 556.1186 573.5595 590.6727 620.4898 631.5477 647.3597 680.4314 708.5036 709.0262 725.4954 755.0120 764.0341 783.4395 793.4498 853.4728 865.7379 902.3153 933.5244 941.6880 957.7754 995.8516 996.8581 997.7761 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0.000000021 -0.000002343 0.000001991 0.000000552 -0.000005617 0.000000361 0.000002754 -0.000001469 -0.000001456 0.000000647 0.000001481 0.000000238 0.000000674 -0.000001263 0.000001011 0.000001853 -0.000003678 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.704,2.9183,-.9252;-.5125,1.5316,-1.2873;-1.8378,1.4008,1.0653;-2.3352,-.7994,.8535;1.1828,.5035,-.034;-2.3736,-2.007,.0748;-1.8682,.3733,.3762;-1.3732,.3975,-1.0722;2.9449,2.0915,.0172;2.4703,.8174,.3999;-2.7606,-.8532,2.2618;-1.5512,-3.0775,.4327;-3.2431,-2.1178,-1.0102;.6919,1.4821,-.7118;4.2124,2.5428,.375;3.2902,-.0179,1.1629;-1.5934,-4.2567,-.3072;-3.2715,-3.2966,-1.7551;5.016,1.6951,1.1353;4.5578,.4285,1.5245;-2.4493,-4.367,-1.4049;-.8544,-.5193,-1.3473;-2.2143,.5534,-1.746;-1.9164,-.6615,2.9274;-3.1645,-1.8424,2.4628;-3.5339,-.106,2.4478;-.8842,-2.98,1.2814;-3.8875,-1.2856,-1.268;4.5646,3.5218,.0736;2.9323,-.9961,1.4616;-.9526,-5.0861,-.0308;-3.9433,-3.379,-2.6016;6.0068,2.0229,1.4273;5.2003,-.2134,2.116;-2.4765,-5.2843,-1.9817; Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.704,2.9183,-.9252;-.5125,1.5316,-1.2873;-1.8378,1.4008,1.0653;-2.3352,-.7994,.8535;1.1828,.5035,-.034;-2.3736,-2.007,.0748;-1.8682,.3733,.3762;-1.3732,.3975,-1.0722;2.9449,2.0915,.0172;2.4703,.8174,.3999;-2.7606,-.8532,2.2618;-1.5512,-3.0775,.4327;-3.2431,-2.1178,-1.0102;.6919,1.4821,-.7118;4.2124,2.5428,.375;3.2902,-.0179,1.1629;-1.5934,-4.2567,-.3072;-3.2715,-3.2966,-1.7551;5.016,1.6951,1.1353;4.5578,.4285,1.5245;-2.4493,-4.367,-1.4049;-.8544,-.5193,-1.3473;-2.2143,.5534,-1.746;-1.9164,-.6615,2.9274;-3.1645,-1.8424,2.4628;-3.5339,-.106,2.4478;-.8842,-2.98,1.2814;-3.8875,-1.2856,-1.268;4.5646,3.5218,.0736;2.9323,-.9961,1.4616;-.9526,-5.0861,-.0308;-3.9433,-3.379,-2.6016;6.0068,2.0229,1.4273;5.2003,-.2134,2.116;-2.4765,-5.2843,-1.9817; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mefenacet CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1702.7906782975 35 35 35 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 -0.0330290013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.639439 0.000000 4.336951 2.703390 0.000000 5.770573 3.652238 2.265577 0.000000 2.626244 2.345657 3.337318 3.855051 0.000000 6.471844 4.223865 3.589001 1.437412 4.354559 0.000000 4.575029 2.438633 1.237480 1.349483 3.081228 2.451990 0.000000 3.980606 1.439957 2.406438 2.462890 2.760889 2.845665 1.530776 0.000000 1.763936 3.737449 4.944655 6.077463 2.372599 6.714661 5.123150 4.764700 0.000000 2.599399 3.500551 4.398011 5.090395 1.394398 5.616546 4.361206 4.137141 1.412466 0.000000 6.656810 4.830893 2.713568 1.472155 4.760401 2.502788 2.419953 3.821529 6.801575 5.798187 0.000000 6.956248 5.028085 4.531802 2.445744 4.529456 1.396554 3.465841 3.791031 6.863355 5.598516 3.123429 0.000000 7.059945 4.566325 4.320042 2.456813 5.235747 1.394918 3.165159 3.134781 7.554124 6.576223 3.540948 2.421966 0.000000 1.769926 1.335711 3.092545 4.100983 1.287691 4.710536 2.994486 2.360245 2.445182 2.200119 5.120054 5.208724 5.341528 0.000000 2.850213 5.109831 6.195603 7.366804 3.674832 8.010336 6.456018 6.155967 1.392241 2.452060 7.982142 8.050453 8.900818 3.834129 0.000000 3.936656 4.781734 5.321516 5.687834 2.478971 6.100694 5.232689 5.188018 2.425157 1.397166 6.206207 5.773492 7.198346 3.537755 2.833423 0.000000 7.920525 5.969409 5.826721 3.721677 5.517357 2.411615 4.688289 4.721778 7.810278 6.539095 4.421138 1.392788 2.791245 6.190267 8.966911 6.631582 0.000000 8.004317 5.580596 5.663508 3.730614 6.102788 2.412051 4.469921 4.209073 8.415228 7.384938 4.729355 2.791778 1.394732 6.295433 9.728564 7.894334 2.415416 0.000000 4.087967 6.038235 6.860501 7.768020 4.180974 8.332822 7.050946 6.883259 2.386836 2.791406 8.260626 8.148579 9.346375 4.706975 1.393713 2.431780 9.010478 10.097260 0.000000 4.510452 5.901781 6.485366 7.033589 3.718182 7.488453 6.528031 6.474621 2.763874 2.402836 7.466247 7.127671 8.588529 4.588738 2.431202 1.391712 7.946272 9.269858 1.402015 0.000000 8.399681 6.209569 6.304192 4.223903 6.228406 2.786566 5.097135 4.895803 8.534115 7.371385 5.088097 2.417913 2.417641 6.675214 9.761718 7.645242 1.396307 1.394412 9.946463 8.982056 0.000000 4.305906 2.080152 3.236404 2.667289 2.630853 2.557990 2.189756 1.088783 4.807595 3.986648 4.095163 3.193448 2.893860 2.607770 6.165697 4.871384 3.949135 3.704298 6.747536 6.199825 4.165480 0.000000 4.649609 2.015768 2.960246 2.932912 3.804439 3.145892 2.157768 1.088908 5.664906 5.159420 4.282475 4.286046 2.955535 3.221406 7.053955 6.251966 5.058951 3.992576 7.866533 7.521473 4.937813 1.777332 0.000000 6.384759 4.954314 2.779724 2.120319 4.442128 3.186964 2.753564 4.172921 6.299271 5.274323 1.091968 3.492005 4.402974 4.964091 7.371882 5.535047 4.846966 5.541306 7.538173 6.713568 5.725731 4.406973 4.837974 0.000000 7.605585 5.699211 3.772476 2.089431 5.534996 2.520941 3.308171 4.552123 7.666870 6.563564 1.087281 2.872179 3.484852 6.000151 8.832156 6.832373 3.996298 4.462827 9.010916 8.103762 4.673802 4.647992 4.935322 1.779903 0.000000 6.925260 5.075645 2.656796 2.111788 5.364561 3.254438 2.701106 4.160788 7.260292 6.410686 1.091330 4.101445 4.011219 5.510210 8.444997 6.944608 5.346468 5.283294 8.835629 8.161770 5.846044 4.664050 4.445727 1.776242 1.775393 0.000000 6.808643 5.204957 4.488613 2.654044 4.258810 2.149602 3.610104 4.145595 6.479211 5.142930 3.000948 1.083784 3.399945 5.134879 7.569550 5.119928 2.157891 3.875511 7.529305 6.425916 3.404310 3.600802 4.839371 3.025018 2.808864 4.079471 0.000000 7.003920 4.396362 4.106309 2.673314 5.516519 2.148417 3.087545 3.031954 7.729035 6.901166 3.730448 3.400284 1.083624 5.379587 9.108494 7.683478 3.874786 2.158955 9.691923 9.058674 3.403312 3.129397 2.531856 4.677195 3.840797 3.914501 4.288414 0.000000 3.089524 5.620490 6.817105 8.178492 4.534120 8.871619 7.168356 6.806771 2.161590 3.436044 8.808314 9.004574 9.692271 4.446982 1.083188 3.916611 9.928272 10.547023 2.160475 3.416613 10.658961 6.907665 7.620726 8.224824 9.706772 9.186061 8.568632 9.815774 0.000000 4.746348 5.080604 5.353093 5.306113 2.747012 5.576475 5.108629 5.186481 3.408760 2.151587 5.750571 5.049000 6.745666 3.985538 3.917010 1.083598 5.851675 7.357094 3.419183 2.162338 6.967167 4.738838 6.259138 5.076447 6.236090 6.601262 4.305102 7.351490 5.000196 0.000000 8.480988 6.750332 6.638118 4.590187 5.983581 3.392823 5.550642 5.597428 8.167626 6.837591 5.142244 2.146550 3.875177 6.805046 9.221796 6.716590 1.083937 3.398956 9.108695 7.949464 2.155336 4.753744 6.028104 5.409009 4.651035 6.132592 2.482333 4.958700 10.224761 5.835047 0.000000 8.623087 6.132866 6.381645 4.601989 6.924136 3.392643 5.220488 4.817294 9.177764 8.231232 5.606405 3.875654 2.147907 6.977530 10.509212 8.819992 3.399581 1.083886 10.953568 10.187785 2.154193 4.392274 4.380114 6.485666 5.349447 6.031337 4.959374 2.482773 11.276634 8.334414 4.297470 0.000000 4.984999 7.078947 7.877541 8.825127 5.264453 9.396758 8.114259 7.959514 3.371718 3.874991 9.264681 9.172004 10.423400 5.754717 2.144173 3.407998 10.010183 11.158460 1.083657 2.156601 10.970715 7.825442 8.933913 8.499020 10.006218 9.828466 8.516779 10.775333 2.481734 4.309023 10.054645 12.017355 0.000000 5.592861 6.874830 7.296863 7.662951 4.612604 8.046516 7.303057 7.331336 3.847623 3.385297 7.987852 7.524546 9.202776 5.585408 3.406357 2.143603 8.268860 9.811357 2.153577 1.083816 9.389617 6.981936 8.395139 7.176828 8.528956 8.741189 6.735845 9.756491 4.304240 2.486889 8.136929 10.764871 2.474958 0.000000 9.266855 7.127154 7.374435 5.307829 7.119176 3.870496 6.159441 5.858939 9.369583 8.208141 6.141929 3.399388 3.399764 7.578566 10.562146 8.418931 2.154038 2.152729 10.703533 9.716542 1.083931 5.073294 5.848342 6.766394 5.663393 6.895944 4.300355 4.300029 11.460749 7.713673 2.483526 2.483158 11.703940 10.071670 0.000000 C16H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9827,-1.676,-.8439;-.3542,-1.9079,-.9059;.5629,-1.9692,1.6364;2.2869,-.5581,1.2252;-1.2152,.1623,-.2164;3.1076,.1855,.3087;1.2618,-1.342,.8306;.9871,-1.4392,-.6722;-3.5711,-.0959,-.3258;-2.4709,.7408,-.0353;2.5273,-.4082,2.6698;3.0529,1.5809,.3197;3.9695,-.4797,-.5633;-1.3408,-1.0534,-.6221;-4.8854,.3441,-.1939;-2.7011,2.048,.4009;3.8561,2.3092,-.5545;4.7619,.2549,-1.4452;-5.095,1.6514,.2415;-4.0129,2.4929,.5356;4.708,1.6483,-1.4417;1.1429,-.4905,-1.1834;1.6295,-2.1986,-1.1154;1.6767,.0758,3.1543;3.4188,.1981,2.8103;2.684,-1.3869,3.1264;2.3828,2.0852,1.0062;4.0142,-1.5623,-.551;-5.7202,-.3076,-.4214;-1.862,2.6952,.6272;3.8109,3.3922,-.5476;5.4267,-.2636,-2.1265;-6.1087,2.0181,.3528;-4.2003,3.5056,.8731;5.3284,2.2177,-2.1241; 0.5367822 0.1541027 0.1407021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-07 NBFU= 553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59241412246 -1276.59241412 1 1.272310910075e+03 -6.399117179307e+03 2.147446634602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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. PT849.900S 2022-11-14T13:22:37.000 -88.89071 -19.19205 -19.10868 -14.36343 -14.32451 -10.30851 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18328 -10.18295 -10.18169 -10.18159 -10.18148 -10.18003 -10.17977 -10.17923 -7.97700 -5.94012 -5.93679 -5.93196 -1.11747 -1.05621 -0.97432 -0.95960 -0.86115 -0.86103 -0.81634 -0.77626 -0.75818 -0.75742 -0.75283 -0.73229 -0.70034 -0.63954 -0.62696 -0.61837 -0.60942 -0.59427 -0.56231 -0.54278 -0.52665 -0.52153 -0.50522 -0.49633 -0.48528 -0.48164 -0.46618 -0.46164 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40409 -0.39647 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29101 -0.28121 -0.26694 -0.25109 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00222 0.01146 0.01697 0.02060 0.02375 0.02742 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05437 0.05970 0.06355 0.06737 0.07029 0.07368 0.07654 0.07948 0.08430 0.08967 0.09137 0.09262 0.10346 0.10488 0.10820 0.11136 0.11845 0.12170 0.12238 0.12695 0.12757 0.13260 0.13471 0.13671 0.14042 0.14178 0.14724 0.15210 0.15489 0.15737 0.15855 0.16420 0.16710 0.16953 0.17191 0.17480 0.17876 0.18286 0.18524 0.18679 0.18919 0.19102 0.19432 0.19842 0.19996 0.20268 0.20413 0.21173 0.21199 0.21483 0.21632 0.21779 0.22001 0.22393 0.22835 0.22884 0.23169 0.23443 0.23655 0.23903 0.24370 0.24466 0.24939 0.25047 0.25295 0.25685 0.25973 0.26364 0.26623 0.27105 0.27809 0.28013 0.28761 0.29035 0.29319 0.29723 0.29788 0.30468 0.30903 0.31029 0.31679 0.32194 0.32445 0.32807 0.33187 0.33320 0.33590 0.33757 0.34752 0.35002 0.35671 0.35872 0.36578 0.36614 0.36999 0.37473 0.38430 0.38602 0.39035 0.39299 0.40787 0.41580 0.41715 0.42812 0.43936 0.44536 0.46154 0.46543 0.47520 0.49344 0.50036 0.50366 0.51596 0.51867 0.52711 0.52979 0.53449 0.53808 0.54055 0.54120 0.55123 0.55883 0.56177 0.56722 0.57437 0.57569 0.58077 0.58530 0.59240 0.59306 0.59890 0.60983 0.61743 0.62216 0.63236 0.64004 0.64404 0.65351 0.66665 0.66844 0.67521 0.68091 0.68572 0.69362 0.69504 0.70233 0.70737 0.71027 0.71743 0.72145 0.72994 0.73401 0.73961 0.74269 0.74696 0.75762 0.76423 0.76679 0.77191 0.77916 0.78567 0.79306 0.80802 0.81354 0.81636 0.82298 0.82871 0.83191 0.83409 0.83998 0.84804 0.85221 0.85255 0.86266 0.86971 0.87841 0.88698 0.89953 0.90893 0.91399 0.91673 0.92809 0.93945 0.95077 0.95412 0.95964 0.96684 0.99047 0.99962 1.00183 1.00633 1.01212 1.02154 1.02572 1.03036 1.03361 1.04427 1.05585 1.06283 1.06984 1.08191 1.08468 1.09252 1.10063 1.12073 1.13213 1.13760 1.14897 1.15707 1.17029 1.18321 1.20597 1.22071 1.22829 1.25066 1.25743 1.27286 1.28466 1.29818 1.29973 1.30811 1.32976 1.33423 1.34772 1.39278 1.40535 1.41985 1.43433 1.43916 1.45640 1.47086 1.48183 1.49408 1.50107 1.50706 1.51451 1.52042 1.52723 1.54086 1.56213 1.56784 1.57199 1.57273 1.57463 1.57958 1.58963 1.60685 1.60950 1.62564 1.63916 1.64522 1.65335 1.65633 1.66048 1.66532 1.68044 1.68576 1.69313 1.70762 1.72756 1.73483 1.74310 1.74860 1.75312 1.75703 1.77201 1.77485 1.78651 1.79793 1.82414 1.83610 1.84734 1.87068 1.87585 1.87949 1.88837 1.89195 1.90063 1.90443 1.91525 1.91702 1.91964 1.92388 1.93413 1.94581 1.96057 1.96648 1.97062 1.98392 1.99223 2.00209 2.00459 2.01660 2.03001 2.03541 2.04279 2.04709 2.07238 2.07749 2.08603 2.09024 2.11130 2.12620 2.13807 2.15491 2.19057 2.20318 2.21414 2.23332 2.27010 2.28490 2.29941 2.32109 2.32667 2.35504 2.38643 2.40028 2.40367 2.40933 2.42413 2.42782 2.44056 2.45374 2.46006 2.49004 2.51317 2.53953 2.55143 2.55672 2.58986 2.59365 2.61114 2.62462 2.65441 2.65649 2.66445 2.67367 2.67818 2.69013 2.69802 2.70111 2.71715 2.72789 2.73300 2.73763 2.74676 2.76226 2.76821 2.77303 2.78103 2.78834 2.79239 2.79984 2.80193 2.81054 2.83363 2.83503 2.84416 2.86135 2.86612 2.87995 2.88999 2.89613 2.90404 2.91106 2.92355 2.93016 2.93418 2.94556 2.96513 2.98385 3.00077 3.02215 3.03903 3.04528 3.07573 3.08694 3.10749 3.13428 3.14982 3.17790 3.18603 3.20955 3.28189 3.32557 3.33561 3.35130 3.37080 3.38349 3.38865 3.40941 3.41791 3.46119 3.49225 3.50296 3.52892 3.54781 3.58068 3.59093 3.63858 3.65283 3.75801 3.78620 3.81469 3.84643 3.89164 3.90611 3.96420 3.98311 3.99485 4.01727 4.03161 4.03981 4.05759 4.06541 4.10664 4.15072 4.16428 4.17114 4.20792 4.49519 4.82966 4.84340 4.87823 5.00053 5.01570 5.04275 5.12418 5.24197 5.42702 5.75738 5.80418 7.99477 17.29241 17.52066 17.54510 23.57415 23.63366 23.82285 23.84527 23.90480 23.91847 23.94592 23.95166 23.96486 23.96801 24.03447 24.07257 24.08889 24.09333 24.17750 24.19197 35.59011 35.65440 49.92408 50.01911 189.16524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.199904 -0.088756 -0.462977 0.384104 0.127045 -1.007759 0.074537 -0.188489 1.669590 -1.453263 -0.229869 0.526761 0.164158 0.210132 -0.349667 -0.408932 -0.424512 -0.368567 -0.026254 -0.434622 -0.100237 0.245319 0.240972 0.191078 0.188032 0.188191 0.175202 0.167340 0.177163 0.164940 0.170564 0.170536 0.170254 0.169195 0.168694 -0.00000 4.5687 4.1448 -2.1121 6.5202 -95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500 21.8024 -9.2573 -12.5451 -3.9562 -3.0352 10.2500 -35.4649 38.0988 8.4625 17.9841 5.0854 -26.3705 44.3604 5.8007 -10.0227 -10.2959 -7203.2950 -1704.2512 -972.9318 -74.8159 -175.5455 -18.3490 59.6485 40.8318 14.5299 -1467.0342 -1449.4457 -490.8855 11.0184 -63.8827 17.8307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction mefenacet CONF22water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5924141 RMSD=5.315e-09 Dipole=-0.3410549,-2.4777899,-0.5697917 Quadrupole=7.7096905,-2.900178,-4.8095125,12.0565579,8.3702527,-3.0758473 PG=C01 [X(C16H14N2O2S1)] 0 1.7039877135 2.9182619256 -0.9252468926 0 -0.5124887263 1.5316287325 -1.2873490333 0 -1.837805538 1.4007773336 1.0652518463 0 -2.3351974327 -0.7993555345 0.8534651452 0 1.1828251112 0.5034734697 -0.0339886303 0 -2.3735546392 -2.007004649 0.0748348665 0 -1.868205771 0.373344989 0.3761833231 0 -1.3732405835 0.3974872496 -1.0721607262 0 2.9448740198 2.0914898825 0.0171534947 0 2.4702694632 0.8174026297 0.3999244654 0 -2.7605631231 -0.8531613045 2.2618003623 0 -1.5511748926 -3.0775027734 0.4327304383 0 -3.2431269949 -2.1177742731 -1.0102319762 0 0.6918571207 1.4820568391 -0.7118336513 0 4.2123886245 2.5428001043 0.3750104191 0 3.2901948006 -0.0178879707 1.1628702348 0 -1.5933521361 -4.2567161472 -0.3072250495 0 -3.2715147509 -3.2966287052 -1.7550630985 0 5.0160215583 1.6950960662 1.1352795637 0 4.5578030064 0.428520283 1.5244670724 0 -2.4492698639 -4.3669982183 -1.4049118047 0 -0.8544357502 -0.5193486847 -1.3473007979 0 -2.2142582679 0.5534084908 -1.7460296518 0 -1.9164183823 -0.6614890092 2.9274392674 0 -3.1644538094 -1.8424224076 2.4628333442 0 -3.5339381783 -0.1059670733 2.4477935915 0 -0.8841683005 -2.9800343815 1.2813709618 0 -3.88754007 -1.2855777774 -1.2679565994 0 4.5646114781 3.5217810832 0.0736284095 0 2.9322746217 -0.9960558663 1.4616429755 0 -0.9525564827 -5.0861042513 -0.0307911563 0 -3.9433213767 -3.3789772637 -2.6016458667 0 6.0067837122 2.0228665468 1.4272896963 0 5.2002894601 -0.2133645768 2.1159509104 0 -2.4765010977 -5.2842938948 -1.9817430855 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.704,2.9183,-.9252;-.5125,1.5316,-1.2873;-1.8378,1.4008,1.0653;-2.3352,-.7994,.8535;1.1828,.5035,-.034;-2.3736,-2.007,.0748;-1.8682,.3733,.3762;-1.3732,.3975,-1.0722;2.9449,2.0915,.0172;2.4703,.8174,.3999;-2.7606,-.8532,2.2618;-1.5512,-3.0775,.4327;-3.2431,-2.1178,-1.0102;.6919,1.4821,-.7118;4.2124,2.5428,.375;3.2902,-.0179,1.1629;-1.5934,-4.2567,-.3072;-3.2715,-3.2966,-1.7551;5.016,1.6951,1.1353;4.5578,.4285,1.5245;-2.4493,-4.367,-1.4049;-.8544,-.5193,-1.3473;-2.2143,.5534,-1.746;-1.9164,-.6615,2.9274;-3.1645,-1.8424,2.4628;-3.5339,-.106,2.4478;-.8842,-2.98,1.2814;-3.8875,-1.2856,-1.268;4.5646,3.5218,.0736;2.9323,-.9961,1.4616;-.9526,-5.0861,-.0308;-3.9433,-3.379,-2.6016;6.0068,2.0229,1.4273;5.2003,-.2134,2.116;-2.4765,-5.2843,-1.9817; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum mefenacet CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1702.7906782975 35 35 35 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 -0.0330290013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.639439 0.000000 4.336951 2.703390 0.000000 5.770573 3.652238 2.265577 0.000000 2.626244 2.345657 3.337318 3.855051 0.000000 6.471844 4.223865 3.589001 1.437412 4.354559 0.000000 4.575029 2.438633 1.237480 1.349483 3.081228 2.451990 0.000000 3.980606 1.439957 2.406438 2.462890 2.760889 2.845665 1.530776 0.000000 1.763936 3.737449 4.944655 6.077463 2.372599 6.714661 5.123150 4.764700 0.000000 2.599399 3.500551 4.398011 5.090395 1.394398 5.616546 4.361206 4.137141 1.412466 0.000000 6.656810 4.830893 2.713568 1.472155 4.760401 2.502788 2.419953 3.821529 6.801575 5.798187 0.000000 6.956248 5.028085 4.531802 2.445744 4.529456 1.396554 3.465841 3.791031 6.863355 5.598516 3.123429 0.000000 7.059945 4.566325 4.320042 2.456813 5.235747 1.394918 3.165159 3.134781 7.554124 6.576223 3.540948 2.421966 0.000000 1.769926 1.335711 3.092545 4.100983 1.287691 4.710536 2.994486 2.360245 2.445182 2.200119 5.120054 5.208724 5.341528 0.000000 2.850213 5.109831 6.195603 7.366804 3.674832 8.010336 6.456018 6.155967 1.392241 2.452060 7.982142 8.050453 8.900818 3.834129 0.000000 3.936656 4.781734 5.321516 5.687834 2.478971 6.100694 5.232689 5.188018 2.425157 1.397166 6.206207 5.773492 7.198346 3.537755 2.833423 0.000000 7.920525 5.969409 5.826721 3.721677 5.517357 2.411615 4.688289 4.721778 7.810278 6.539095 4.421138 1.392788 2.791245 6.190267 8.966911 6.631582 0.000000 8.004317 5.580596 5.663508 3.730614 6.102788 2.412051 4.469921 4.209073 8.415228 7.384938 4.729355 2.791778 1.394732 6.295433 9.728564 7.894334 2.415416 0.000000 4.087967 6.038235 6.860501 7.768020 4.180974 8.332822 7.050946 6.883259 2.386836 2.791406 8.260626 8.148579 9.346375 4.706975 1.393713 2.431780 9.010478 10.097260 0.000000 4.510452 5.901781 6.485366 7.033589 3.718182 7.488453 6.528031 6.474621 2.763874 2.402836 7.466247 7.127671 8.588529 4.588738 2.431202 1.391712 7.946272 9.269858 1.402015 0.000000 8.399681 6.209569 6.304192 4.223903 6.228406 2.786566 5.097135 4.895803 8.534115 7.371385 5.088097 2.417913 2.417641 6.675214 9.761718 7.645242 1.396307 1.394412 9.946463 8.982056 0.000000 4.305906 2.080152 3.236404 2.667289 2.630853 2.557990 2.189756 1.088783 4.807595 3.986648 4.095163 3.193448 2.893860 2.607770 6.165697 4.871384 3.949135 3.704298 6.747536 6.199825 4.165480 0.000000 4.649609 2.015768 2.960246 2.932912 3.804439 3.145892 2.157768 1.088908 5.664906 5.159420 4.282475 4.286046 2.955535 3.221406 7.053955 6.251966 5.058951 3.992576 7.866533 7.521473 4.937813 1.777332 0.000000 6.384759 4.954314 2.779724 2.120319 4.442128 3.186964 2.753564 4.172921 6.299271 5.274323 1.091968 3.492005 4.402974 4.964091 7.371882 5.535047 4.846966 5.541306 7.538173 6.713568 5.725731 4.406973 4.837974 0.000000 7.605585 5.699211 3.772476 2.089431 5.534996 2.520941 3.308171 4.552123 7.666870 6.563564 1.087281 2.872179 3.484852 6.000151 8.832156 6.832373 3.996298 4.462827 9.010916 8.103762 4.673802 4.647992 4.935322 1.779903 0.000000 6.925260 5.075645 2.656796 2.111788 5.364561 3.254438 2.701106 4.160788 7.260292 6.410686 1.091330 4.101445 4.011219 5.510210 8.444997 6.944608 5.346468 5.283294 8.835629 8.161770 5.846044 4.664050 4.445727 1.776242 1.775393 0.000000 6.808643 5.204957 4.488613 2.654044 4.258810 2.149602 3.610104 4.145595 6.479211 5.142930 3.000948 1.083784 3.399945 5.134879 7.569550 5.119928 2.157891 3.875511 7.529305 6.425916 3.404310 3.600802 4.839371 3.025018 2.808864 4.079471 0.000000 7.003920 4.396362 4.106309 2.673314 5.516519 2.148417 3.087545 3.031954 7.729035 6.901166 3.730448 3.400284 1.083624 5.379587 9.108494 7.683478 3.874786 2.158955 9.691923 9.058674 3.403312 3.129397 2.531856 4.677195 3.840797 3.914501 4.288414 0.000000 3.089524 5.620490 6.817105 8.178492 4.534120 8.871619 7.168356 6.806771 2.161590 3.436044 8.808314 9.004574 9.692271 4.446982 1.083188 3.916611 9.928272 10.547023 2.160475 3.416613 10.658961 6.907665 7.620726 8.224824 9.706772 9.186061 8.568632 9.815774 0.000000 4.746348 5.080604 5.353093 5.306113 2.747012 5.576475 5.108629 5.186481 3.408760 2.151587 5.750571 5.049000 6.745666 3.985538 3.917010 1.083598 5.851675 7.357094 3.419183 2.162338 6.967167 4.738838 6.259138 5.076447 6.236090 6.601262 4.305102 7.351490 5.000196 0.000000 8.480988 6.750332 6.638118 4.590187 5.983581 3.392823 5.550642 5.597428 8.167626 6.837591 5.142244 2.146550 3.875177 6.805046 9.221796 6.716590 1.083937 3.398956 9.108695 7.949464 2.155336 4.753744 6.028104 5.409009 4.651035 6.132592 2.482333 4.958700 10.224761 5.835047 0.000000 8.623087 6.132866 6.381645 4.601989 6.924136 3.392643 5.220488 4.817294 9.177764 8.231232 5.606405 3.875654 2.147907 6.977530 10.509212 8.819992 3.399581 1.083886 10.953568 10.187785 2.154193 4.392274 4.380114 6.485666 5.349447 6.031337 4.959374 2.482773 11.276634 8.334414 4.297470 0.000000 4.984999 7.078947 7.877541 8.825127 5.264453 9.396758 8.114259 7.959514 3.371718 3.874991 9.264681 9.172004 10.423400 5.754717 2.144173 3.407998 10.010183 11.158460 1.083657 2.156601 10.970715 7.825442 8.933913 8.499020 10.006218 9.828466 8.516779 10.775333 2.481734 4.309023 10.054645 12.017355 0.000000 5.592861 6.874830 7.296863 7.662951 4.612604 8.046516 7.303057 7.331336 3.847623 3.385297 7.987852 7.524546 9.202776 5.585408 3.406357 2.143603 8.268860 9.811357 2.153577 1.083816 9.389617 6.981936 8.395139 7.176828 8.528956 8.741189 6.735845 9.756491 4.304240 2.486889 8.136929 10.764871 2.474958 0.000000 9.266855 7.127154 7.374435 5.307829 7.119176 3.870496 6.159441 5.858939 9.369583 8.208141 6.141929 3.399388 3.399764 7.578566 10.562146 8.418931 2.154038 2.152729 10.703533 9.716542 1.083931 5.073294 5.848342 6.766394 5.663393 6.895944 4.300355 4.300029 11.460749 7.713673 2.483526 2.483158 11.703940 10.071670 0.000000 C16H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9827,-1.676,-.8439;-.3542,-1.9079,-.9059;.5629,-1.9692,1.6364;2.2869,-.5581,1.2252;-1.2152,.1623,-.2164;3.1076,.1855,.3087;1.2618,-1.342,.8306;.9871,-1.4392,-.6722;-3.5711,-.0959,-.3258;-2.4709,.7408,-.0353;2.5273,-.4082,2.6698;3.0529,1.5809,.3197;3.9695,-.4797,-.5633;-1.3408,-1.0534,-.6221;-4.8854,.3441,-.1939;-2.7011,2.048,.4009;3.8561,2.3092,-.5545;4.7619,.2549,-1.4452;-5.095,1.6514,.2415;-4.0129,2.4929,.5356;4.708,1.6483,-1.4417;1.1429,-.4905,-1.1834;1.6295,-2.1986,-1.1154;1.6767,.0758,3.1543;3.4188,.1981,2.8103;2.684,-1.3869,3.1264;2.3828,2.0852,1.0062;4.0142,-1.5623,-.551;-5.7202,-.3076,-.4214;-1.862,2.6952,.6272;3.8109,3.3922,-.5476;5.4267,-.2636,-2.1265;-6.1087,2.0181,.3528;-4.2003,3.5056,.8731;5.3284,2.2177,-2.1241; 0.5367822 0.1541027 0.1407021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-07 NBFU= 553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59241412246 -1276.59241412 1 1.272310910075e+03 -6.399117179307e+03 2.147446634602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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 4.8156 257.46 0.0148 0.000 77 79 0.47167 77 82 0.14386 78 79 0.22149 78 81 -0.16602 78 82 -0.40581 -1276.41544254 2 Singlet-A 5.0661 244.73 0.2320 0.000 76 80 -0.14092 77 79 -0.16745 77 82 0.17650 78 79 0.59600 78 82 0.18181 3 Singlet-A 5.1132 242.48 0.0155 0.000 75 80 -0.19110 76 80 -0.18522 76 81 0.21320 78 79 -0.10554 78 80 0.57361 4 Singlet-A 5.1476 240.86 0.0007 0.000 76 81 0.10662 77 83 0.25907 78 80 -0.13711 78 81 -0.14963 78 83 0.57757 5 Singlet-A 5.1603 240.27 0.0069 0.000 75 80 0.28094 76 80 0.26473 76 81 -0.33269 76 82 0.13238 77 83 0.10670 78 80 0.35788 78 83 0.21460 6 Singlet-A 5.3128 233.37 0.1761 0.000 73 80 0.12023 74 80 -0.11163 75 80 -0.17139 76 80 0.54257 76 81 0.29282 76 82 -0.11085 7 Singlet-A 5.3315 232.55 0.0007 0.000 77 81 -0.12612 77 83 0.60973 78 81 0.11833 78 83 -0.27158 8 Singlet-A 5.3872 230.15 0.0007 0.000 76 79 0.68301 77 79 -0.10455 9 Singlet-A 5.4127 229.06 0.0042 0.000 76 80 0.11225 77 80 0.68951 10 Singlet-A 5.4440 227.74 0.0004 0.000 76 81 0.10706 78 81 0.62000 78 82 -0.23946 78 83 0.18288 PT26892.200S 2022-11-14T13:41:27.000 -88.89071 -19.19205 -19.10868 -14.36343 -14.32451 -10.30851 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18328 -10.18295 -10.18169 -10.18159 -10.18148 -10.18003 -10.17977 -10.17923 -7.97700 -5.94012 -5.93679 -5.93196 -1.11747 -1.05621 -0.97432 -0.95960 -0.86115 -0.86103 -0.81634 -0.77626 -0.75818 -0.75742 -0.75283 -0.73229 -0.70034 -0.63954 -0.62696 -0.61837 -0.60942 -0.59427 -0.56231 -0.54278 -0.52665 -0.52153 -0.50522 -0.49633 -0.48528 -0.48164 -0.46618 -0.46164 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40409 -0.39647 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29101 -0.28121 -0.26694 -0.25109 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00222 0.01146 0.01697 0.02060 0.02375 0.02742 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05437 0.05970 0.06355 0.06737 0.07029 0.07368 0.07654 0.07948 0.08430 0.08967 0.09137 0.09262 0.10346 0.10488 0.10820 0.11136 0.11845 0.12170 0.12238 0.12695 0.12757 0.13260 0.13471 0.13671 0.14042 0.14178 0.14724 0.15210 0.15489 0.15737 0.15855 0.16420 0.16710 0.16953 0.17191 0.17480 0.17876 0.18286 0.18524 0.18679 0.18919 0.19102 0.19432 0.19842 0.19996 0.20268 0.20413 0.21173 0.21199 0.21483 0.21632 0.21779 0.22001 0.22393 0.22835 0.22884 0.23169 0.23443 0.23655 0.23903 0.24370 0.24466 0.24939 0.25047 0.25295 0.25685 0.25973 0.26364 0.26623 0.27105 0.27809 0.28013 0.28761 0.29035 0.29319 0.29723 0.29788 0.30468 0.30903 0.31029 0.31679 0.32194 0.32445 0.32807 0.33187 0.33320 0.33590 0.33757 0.34752 0.35002 0.35671 0.35872 0.36578 0.36614 0.36999 0.37473 0.38430 0.38602 0.39035 0.39299 0.40787 0.41580 0.41715 0.42812 0.43936 0.44536 0.46154 0.46543 0.47520 0.49344 0.50036 0.50366 0.51596 0.51867 0.52711 0.52979 0.53449 0.53808 0.54055 0.54120 0.55123 0.55883 0.56177 0.56722 0.57437 0.57569 0.58077 0.58530 0.59240 0.59306 0.59890 0.60983 0.61743 0.62216 0.63236 0.64004 0.64404 0.65351 0.66665 0.66844 0.67521 0.68091 0.68572 0.69362 0.69504 0.70233 0.70737 0.71027 0.71743 0.72145 0.72994 0.73401 0.73961 0.74269 0.74696 0.75762 0.76423 0.76679 0.77191 0.77916 0.78567 0.79306 0.80802 0.81354 0.81636 0.82298 0.82871 0.83191 0.83409 0.83998 0.84804 0.85221 0.85255 0.86266 0.86971 0.87841 0.88698 0.89953 0.90893 0.91399 0.91673 0.92809 0.93945 0.95077 0.95412 0.95964 0.96684 0.99047 0.99962 1.00183 1.00633 1.01212 1.02154 1.02572 1.03036 1.03361 1.04427 1.05585 1.06283 1.06984 1.08191 1.08468 1.09252 1.10063 1.12073 1.13213 1.13760 1.14897 1.15707 1.17029 1.18321 1.20597 1.22071 1.22829 1.25066 1.25743 1.27286 1.28466 1.29818 1.29973 1.30811 1.32976 1.33423 1.34772 1.39278 1.40535 1.41985 1.43433 1.43916 1.45640 1.47086 1.48183 1.49408 1.50107 1.50706 1.51451 1.52042 1.52723 1.54086 1.56213 1.56784 1.57199 1.57273 1.57463 1.57958 1.58963 1.60685 1.60950 1.62564 1.63916 1.64522 1.65335 1.65633 1.66048 1.66532 1.68044 1.68576 1.69313 1.70762 1.72756 1.73483 1.74310 1.74860 1.75312 1.75703 1.77201 1.77485 1.78651 1.79793 1.82414 1.83610 1.84734 1.87068 1.87585 1.87949 1.88837 1.89195 1.90063 1.90443 1.91525 1.91702 1.91964 1.92388 1.93413 1.94581 1.96057 1.96648 1.97062 1.98392 1.99223 2.00209 2.00459 2.01660 2.03001 2.03541 2.04279 2.04709 2.07238 2.07749 2.08603 2.09024 2.11130 2.12620 2.13807 2.15491 2.19057 2.20318 2.21414 2.23332 2.27010 2.28490 2.29941 2.32109 2.32667 2.35504 2.38643 2.40028 2.40367 2.40933 2.42413 2.42782 2.44056 2.45374 2.46006 2.49004 2.51317 2.53953 2.55143 2.55672 2.58986 2.59365 2.61114 2.62462 2.65441 2.65649 2.66445 2.67367 2.67818 2.69013 2.69802 2.70111 2.71715 2.72789 2.73300 2.73763 2.74676 2.76226 2.76821 2.77303 2.78103 2.78834 2.79239 2.79984 2.80193 2.81054 2.83363 2.83503 2.84416 2.86135 2.86612 2.87995 2.88999 2.89613 2.90404 2.91106 2.92355 2.93016 2.93418 2.94556 2.96513 2.98385 3.00077 3.02215 3.03903 3.04528 3.07573 3.08694 3.10749 3.13428 3.14982 3.17790 3.18603 3.20955 3.28189 3.32557 3.33561 3.35130 3.37080 3.38349 3.38865 3.40941 3.41791 3.46119 3.49225 3.50296 3.52892 3.54781 3.58068 3.59093 3.63858 3.65283 3.75801 3.78620 3.81469 3.84643 3.89164 3.90611 3.96420 3.98311 3.99485 4.01727 4.03161 4.03981 4.05759 4.06541 4.10664 4.15072 4.16428 4.17114 4.20792 4.49519 4.82966 4.84340 4.87823 5.00053 5.01570 5.04275 5.12418 5.24197 5.42702 5.75738 5.80418 7.99477 17.29241 17.52066 17.54510 23.57415 23.63366 23.82285 23.84527 23.90480 23.91847 23.94592 23.95166 23.96486 23.96801 24.03447 24.07257 24.08889 24.09333 24.17750 24.19197 35.59011 35.65440 49.92408 50.01911 189.16524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.199904 -0.088756 -0.462977 0.384104 0.127045 -1.007759 0.074537 -0.188489 1.669590 -1.453263 -0.229869 0.526761 0.164158 0.210132 -0.349667 -0.408932 -0.424512 -0.368567 -0.026254 -0.434622 -0.100237 0.245319 0.240972 0.191078 0.188032 0.188191 0.175202 0.167340 0.177163 0.164940 0.170564 0.170536 0.170254 0.169195 0.168694 -0.00000 4.5687 4.1448 -2.1121 6.5202 -95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500 21.8024 -9.2573 -12.5451 -3.9562 -3.0352 10.2500 -35.4649 38.0988 8.4625 17.9841 5.0854 -26.3705 44.3604 5.8007 -10.0227 -10.2959 -7203.2950 -1704.2512 -972.9318 -74.8159 -175.5455 -18.3490 59.6485 40.8318 14.5299 -1467.0342 -1449.4457 -490.8855 11.0184 -63.8827 17.8307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum mefenacet CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5924141 RMSD=4.986e-09 PG=C01 [X(C16H14N2O2S1)] 0 1.7039877135 2.9182619256 -0.9252468926 0 -0.5124887263 1.5316287325 -1.2873490333 0 -1.837805538 1.4007773336 1.0652518463 0 -2.3351974327 -0.7993555345 0.8534651452 0 1.1828251112 0.5034734697 -0.0339886303 0 -2.3735546392 -2.007004649 0.0748348665 0 -1.868205771 0.373344989 0.3761833231 0 -1.3732405835 0.3974872496 -1.0721607262 0 2.9448740198 2.0914898825 0.0171534947 0 2.4702694632 0.8174026297 0.3999244654 0 -2.7605631231 -0.8531613045 2.2618003623 0 -1.5511748926 -3.0775027734 0.4327304383 0 -3.2431269949 -2.1177742731 -1.0102319762 0 0.6918571207 1.4820568391 -0.7118336513 0 4.2123886245 2.5428001043 0.3750104191 0 3.2901948006 -0.0178879707 1.1628702348 0 -1.5933521361 -4.2567161472 -0.3072250495 0 -3.2715147509 -3.2966287052 -1.7550630985 0 5.0160215583 1.6950960662 1.1352795637 0 4.5578030064 0.428520283 1.5244670724 0 -2.4492698639 -4.3669982183 -1.4049118047 0 -0.8544357502 -0.5193486847 -1.3473007979 0 -2.2142582679 0.5534084908 -1.7460296518 0 -1.9164183823 -0.6614890092 2.9274392674 0 -3.1644538094 -1.8424224076 2.4628333442 0 -3.5339381783 -0.1059670733 2.4477935915 0 -0.8841683005 -2.9800343815 1.2813709618 0 -3.88754007 -1.2855777774 -1.2679565994 0 4.5646114781 3.5217810832 0.0736284095 0 2.9322746217 -0.9960558663 1.4616429755 0 -0.9525564827 -5.0861042513 -0.0307911563 0 -3.9433213767 -3.3789772637 -2.6016458667 0 6.0067837122 2.0228665468 1.4272896963 0 5.2002894601 -0.2133645768 2.1159509104 0 -2.4765010977 -5.2842938948 -1.9817430855 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.704,2.9183,-.9252;-.5125,1.5316,-1.2873;-1.8378,1.4008,1.0653;-2.3352,-.7994,.8535;1.1828,.5035,-.034;-2.3736,-2.007,.0748;-1.8682,.3733,.3762;-1.3732,.3975,-1.0722;2.9449,2.0915,.0172;2.4703,.8174,.3999;-2.7606,-.8532,2.2618;-1.5512,-3.0775,.4327;-3.2431,-2.1178,-1.0102;.6919,1.4821,-.7118;4.2124,2.5428,.375;3.2902,-.0179,1.1629;-1.5934,-4.2567,-.3072;-3.2715,-3.2966,-1.7551;5.016,1.6951,1.1353;4.5578,.4285,1.5245;-2.4493,-4.367,-1.4049;-.8544,-.5193,-1.3473;-2.2143,.5534,-1.746;-1.9164,-.6615,2.9274;-3.1645,-1.8424,2.4628;-3.5339,-.106,2.4478;-.8842,-2.98,1.2814;-3.8875,-1.2856,-1.268;4.5646,3.5218,.0736;2.9323,-.9961,1.4616;-.9526,-5.0861,-.0308;-3.9433,-3.379,-2.6016;6.0068,2.0229,1.4273;5.2003,-.2134,2.116;-2.4765,-5.2843,-1.9817; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mefenacet CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1079 A 953 A 953 1386 1079 78 78 1702.7906782975 35 35 35 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 -0.0330290013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.639439 0.000000 4.336951 2.703390 0.000000 5.770573 3.652238 2.265577 0.000000 2.626244 2.345657 3.337318 3.855051 0.000000 6.471844 4.223865 3.589001 1.437412 4.354559 0.000000 4.575029 2.438633 1.237480 1.349483 3.081228 2.451990 0.000000 3.980606 1.439957 2.406438 2.462890 2.760889 2.845665 1.530776 0.000000 1.763936 3.737449 4.944655 6.077463 2.372599 6.714661 5.123150 4.764700 0.000000 2.599399 3.500551 4.398011 5.090395 1.394398 5.616546 4.361206 4.137141 1.412466 0.000000 6.656810 4.830893 2.713568 1.472155 4.760401 2.502788 2.419953 3.821529 6.801575 5.798187 0.000000 6.956248 5.028085 4.531802 2.445744 4.529456 1.396554 3.465841 3.791031 6.863355 5.598516 3.123429 0.000000 7.059945 4.566325 4.320042 2.456813 5.235747 1.394918 3.165159 3.134781 7.554124 6.576223 3.540948 2.421966 0.000000 1.769926 1.335711 3.092545 4.100983 1.287691 4.710536 2.994486 2.360245 2.445182 2.200119 5.120054 5.208724 5.341528 0.000000 2.850213 5.109831 6.195603 7.366804 3.674832 8.010336 6.456018 6.155967 1.392241 2.452060 7.982142 8.050453 8.900818 3.834129 0.000000 3.936656 4.781734 5.321516 5.687834 2.478971 6.100694 5.232689 5.188018 2.425157 1.397166 6.206207 5.773492 7.198346 3.537755 2.833423 0.000000 7.920525 5.969409 5.826721 3.721677 5.517357 2.411615 4.688289 4.721778 7.810278 6.539095 4.421138 1.392788 2.791245 6.190267 8.966911 6.631582 0.000000 8.004317 5.580596 5.663508 3.730614 6.102788 2.412051 4.469921 4.209073 8.415228 7.384938 4.729355 2.791778 1.394732 6.295433 9.728564 7.894334 2.415416 0.000000 4.087967 6.038235 6.860501 7.768020 4.180974 8.332822 7.050946 6.883259 2.386836 2.791406 8.260626 8.148579 9.346375 4.706975 1.393713 2.431780 9.010478 10.097260 0.000000 4.510452 5.901781 6.485366 7.033589 3.718182 7.488453 6.528031 6.474621 2.763874 2.402836 7.466247 7.127671 8.588529 4.588738 2.431202 1.391712 7.946272 9.269858 1.402015 0.000000 8.399681 6.209569 6.304192 4.223903 6.228406 2.786566 5.097135 4.895803 8.534115 7.371385 5.088097 2.417913 2.417641 6.675214 9.761718 7.645242 1.396307 1.394412 9.946463 8.982056 0.000000 4.305906 2.080152 3.236404 2.667289 2.630853 2.557990 2.189756 1.088783 4.807595 3.986648 4.095163 3.193448 2.893860 2.607770 6.165697 4.871384 3.949135 3.704298 6.747536 6.199825 4.165480 0.000000 4.649609 2.015768 2.960246 2.932912 3.804439 3.145892 2.157768 1.088908 5.664906 5.159420 4.282475 4.286046 2.955535 3.221406 7.053955 6.251966 5.058951 3.992576 7.866533 7.521473 4.937813 1.777332 0.000000 6.384759 4.954314 2.779724 2.120319 4.442128 3.186964 2.753564 4.172921 6.299271 5.274323 1.091968 3.492005 4.402974 4.964091 7.371882 5.535047 4.846966 5.541306 7.538173 6.713568 5.725731 4.406973 4.837974 0.000000 7.605585 5.699211 3.772476 2.089431 5.534996 2.520941 3.308171 4.552123 7.666870 6.563564 1.087281 2.872179 3.484852 6.000151 8.832156 6.832373 3.996298 4.462827 9.010916 8.103762 4.673802 4.647992 4.935322 1.779903 0.000000 6.925260 5.075645 2.656796 2.111788 5.364561 3.254438 2.701106 4.160788 7.260292 6.410686 1.091330 4.101445 4.011219 5.510210 8.444997 6.944608 5.346468 5.283294 8.835629 8.161770 5.846044 4.664050 4.445727 1.776242 1.775393 0.000000 6.808643 5.204957 4.488613 2.654044 4.258810 2.149602 3.610104 4.145595 6.479211 5.142930 3.000948 1.083784 3.399945 5.134879 7.569550 5.119928 2.157891 3.875511 7.529305 6.425916 3.404310 3.600802 4.839371 3.025018 2.808864 4.079471 0.000000 7.003920 4.396362 4.106309 2.673314 5.516519 2.148417 3.087545 3.031954 7.729035 6.901166 3.730448 3.400284 1.083624 5.379587 9.108494 7.683478 3.874786 2.158955 9.691923 9.058674 3.403312 3.129397 2.531856 4.677195 3.840797 3.914501 4.288414 0.000000 3.089524 5.620490 6.817105 8.178492 4.534120 8.871619 7.168356 6.806771 2.161590 3.436044 8.808314 9.004574 9.692271 4.446982 1.083188 3.916611 9.928272 10.547023 2.160475 3.416613 10.658961 6.907665 7.620726 8.224824 9.706772 9.186061 8.568632 9.815774 0.000000 4.746348 5.080604 5.353093 5.306113 2.747012 5.576475 5.108629 5.186481 3.408760 2.151587 5.750571 5.049000 6.745666 3.985538 3.917010 1.083598 5.851675 7.357094 3.419183 2.162338 6.967167 4.738838 6.259138 5.076447 6.236090 6.601262 4.305102 7.351490 5.000196 0.000000 8.480988 6.750332 6.638118 4.590187 5.983581 3.392823 5.550642 5.597428 8.167626 6.837591 5.142244 2.146550 3.875177 6.805046 9.221796 6.716590 1.083937 3.398956 9.108695 7.949464 2.155336 4.753744 6.028104 5.409009 4.651035 6.132592 2.482333 4.958700 10.224761 5.835047 0.000000 8.623087 6.132866 6.381645 4.601989 6.924136 3.392643 5.220488 4.817294 9.177764 8.231232 5.606405 3.875654 2.147907 6.977530 10.509212 8.819992 3.399581 1.083886 10.953568 10.187785 2.154193 4.392274 4.380114 6.485666 5.349447 6.031337 4.959374 2.482773 11.276634 8.334414 4.297470 0.000000 4.984999 7.078947 7.877541 8.825127 5.264453 9.396758 8.114259 7.959514 3.371718 3.874991 9.264681 9.172004 10.423400 5.754717 2.144173 3.407998 10.010183 11.158460 1.083657 2.156601 10.970715 7.825442 8.933913 8.499020 10.006218 9.828466 8.516779 10.775333 2.481734 4.309023 10.054645 12.017355 0.000000 5.592861 6.874830 7.296863 7.662951 4.612604 8.046516 7.303057 7.331336 3.847623 3.385297 7.987852 7.524546 9.202776 5.585408 3.406357 2.143603 8.268860 9.811357 2.153577 1.083816 9.389617 6.981936 8.395139 7.176828 8.528956 8.741189 6.735845 9.756491 4.304240 2.486889 8.136929 10.764871 2.474958 0.000000 9.266855 7.127154 7.374435 5.307829 7.119176 3.870496 6.159441 5.858939 9.369583 8.208141 6.141929 3.399388 3.399764 7.578566 10.562146 8.418931 2.154038 2.152729 10.703533 9.716542 1.083931 5.073294 5.848342 6.766394 5.663393 6.895944 4.300355 4.300029 11.460749 7.713673 2.483526 2.483158 11.703940 10.071670 0.000000 C16H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9827,-1.676,-.8439;-.3542,-1.9079,-.9059;.5629,-1.9692,1.6364;2.2869,-.5581,1.2252;-1.2152,.1623,-.2164;3.1076,.1855,.3087;1.2618,-1.342,.8306;.9871,-1.4392,-.6722;-3.5711,-.0959,-.3258;-2.4709,.7408,-.0353;2.5273,-.4082,2.6698;3.0529,1.5809,.3197;3.9695,-.4797,-.5633;-1.3408,-1.0534,-.6221;-4.8854,.3441,-.1939;-2.7011,2.048,.4009;3.8561,2.3092,-.5545;4.7619,.2549,-1.4452;-5.095,1.6514,.2415;-4.0129,2.4929,.5356;4.708,1.6483,-1.4417;1.1429,-.4905,-1.1834;1.6295,-2.1986,-1.1154;1.6767,.0758,3.1543;3.4188,.1981,2.8103;2.684,-1.3869,3.1264;2.3828,2.0852,1.0062;4.0142,-1.5623,-.551;-5.7202,-.3076,-.4214;-1.862,2.6952,.6272;3.8109,3.3922,-.5476;5.4267,-.2636,-2.1265;-6.1087,2.0181,.3528;-4.2003,3.5056,.8731;5.3284,2.2177,-2.1241; 0.5367822 0.1541027 0.1407021 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= 953 RedAO= T EigKep= 1.14D-06 NBF= 953 NBsUse= 951 1.00D-06 EigRej= 7.80D-07 NBFU= 951 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= 1045 1045 1045 1045 1045 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59656215747 -1276.66150041385 -0.064938256377 -1276.66136132717 0.000139086684 -1276.66191585260 -0.000554525435 -1276.66193891010 -0.000023057504 -1276.66194168376 -0.000002773652 -1276.66194226523 -0.000000581477 -1276.66194229363 -0.000000028396 -1276.66194229933 -0.000000005702 -1276.66194229955 -0.000000000221 -1276.66194229949 0.000000000059 -1276.66194229955 -0.000000000060 -1276.66194229965 -0.000000000099 -1276.66194230 13 1.271981303815e+03 -6.399193054695e+03 2.147782588073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244368673 LenY= 4243203353 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. PT30618.100S 2022-11-14T14:02:53.000 -88.88875 -19.19085 -19.10741 -14.36194 -14.32228 -10.30502 -10.28800 -10.24273 -10.22259 -10.21931 -10.21581 -10.19682 -10.18641 -10.18158 -10.18131 -10.18024 -10.18014 -10.17961 -10.17854 -10.17817 -10.17767 -7.97374 -5.93664 -5.93348 -5.92947 -1.11319 -1.05237 -0.96981 -0.95701 -0.85920 -0.85833 -0.81221 -0.77357 -0.75645 -0.75566 -0.75049 -0.72982 -0.69809 -0.63754 -0.62457 -0.61695 -0.60722 -0.59202 -0.56065 -0.54059 -0.52470 -0.51938 -0.50382 -0.49453 -0.48373 -0.48021 -0.46471 -0.45991 -0.44672 -0.44414 -0.44110 -0.42862 -0.42781 -0.42570 -0.40557 -0.40302 -0.39540 -0.38514 -0.37908 -0.37054 -0.36370 -0.36294 -0.35463 -0.34724 -0.32892 -0.31391 -0.30307 -0.29022 -0.28042 -0.26662 -0.25055 -0.24624 -0.23844 -0.03368 -0.03183 -0.02494 -0.02404 -0.01622 0.00058 0.00169 0.01045 0.01486 0.01883 0.02213 0.02584 0.03082 0.03838 0.04107 0.04466 0.04693 0.04998 0.05313 0.05790 0.06222 0.06604 0.06858 0.07246 0.07475 0.07750 0.08311 0.08780 0.08964 0.09093 0.10114 0.10337 0.10666 0.10894 0.11649 0.12008 0.12025 0.12422 0.12574 0.13007 0.13213 0.13425 0.13808 0.13874 0.14471 0.14866 0.15168 0.15363 0.15582 0.16084 0.16372 0.16525 0.16856 0.17051 0.17431 0.17824 0.18113 0.18312 0.18431 0.18575 0.18849 0.19100 0.19399 0.19693 0.19865 0.20451 0.20549 0.20730 0.20852 0.21095 0.21472 0.21734 0.22221 0.22374 0.22475 0.22786 0.22941 0.23591 0.23719 0.23782 0.24256 0.24519 0.24588 0.24936 0.24995 0.25622 0.25657 0.26087 0.26507 0.26949 0.27168 0.27743 0.27956 0.28561 0.28704 0.29047 0.29573 0.30046 0.30336 0.30601 0.30693 0.30923 0.31332 0.31533 0.31870 0.32312 0.32593 0.32862 0.33008 0.33939 0.34143 0.34423 0.34823 0.35158 0.35389 0.35949 0.36255 0.36985 0.37096 0.37376 0.38097 0.38427 0.38549 0.38848 0.39483 0.39687 0.40498 0.40899 0.41461 0.41768 0.42073 0.42533 0.43144 0.43430 0.43501 0.44293 0.44324 0.44816 0.45345 0.45592 0.45984 0.46717 0.46931 0.47212 0.48070 0.48261 0.48439 0.49249 0.49589 0.49811 0.50344 0.50700 0.51264 0.51580 0.52411 0.52631 0.53057 0.53801 0.54520 0.54835 0.55106 0.55410 0.55894 0.56358 0.56413 0.56610 0.57047 0.57303 0.57754 0.58086 0.58270 0.58868 0.58909 0.59522 0.59930 0.60438 0.60647 0.60931 0.61268 0.61512 0.62060 0.62459 0.62869 0.62907 0.63578 0.63809 0.64334 0.64691 0.65017 0.65591 0.65669 0.65899 0.66635 0.67100 0.67423 0.68371 0.69341 0.69705 0.70324 0.70669 0.71135 0.71565 0.72444 0.72526 0.72796 0.72952 0.73612 0.74160 0.74653 0.75084 0.75362 0.75537 0.75987 0.76504 0.76601 0.77161 0.77703 0.77818 0.78369 0.78628 0.79883 0.80276 0.81171 0.81276 0.81988 0.82636 0.82917 0.83127 0.83889 0.84713 0.85333 0.85502 0.86706 0.87288 0.88296 0.89295 0.89451 0.89719 0.90945 0.91358 0.91989 0.92149 0.92608 0.93759 0.94681 0.95653 0.96009 0.96231 0.97149 0.97600 0.99086 0.99473 1.00017 1.00258 1.00683 1.01638 1.02325 1.03204 1.03958 1.04145 1.04927 1.05304 1.06330 1.06945 1.07445 1.07694 1.08181 1.09294 1.09427 1.09780 1.10351 1.11474 1.11574 1.11643 1.12240 1.13171 1.13274 1.13954 1.14352 1.14704 1.15044 1.15616 1.16469 1.16835 1.17546 1.17785 1.18029 1.18590 1.19072 1.19265 1.19851 1.20177 1.20419 1.21004 1.21556 1.22170 1.22882 1.23102 1.23594 1.24099 1.24283 1.24686 1.25217 1.26246 1.26527 1.26907 1.27195 1.27713 1.28720 1.29090 1.29404 1.30019 1.30277 1.30682 1.31446 1.31600 1.32294 1.33160 1.33488 1.33817 1.33984 1.34154 1.34822 1.35680 1.36006 1.36629 1.37535 1.38314 1.38751 1.39247 1.39865 1.40207 1.40624 1.41226 1.41510 1.42095 1.42292 1.42730 1.43256 1.43995 1.44852 1.45411 1.45635 1.45955 1.46331 1.47195 1.48198 1.48910 1.49008 1.49268 1.49632 1.50761 1.51377 1.52406 1.52961 1.53532 1.53734 1.54545 1.55638 1.56077 1.56972 1.57470 1.58447 1.58504 1.59603 1.60138 1.61379 1.62120 1.62775 1.64444 1.65182 1.65404 1.66474 1.68280 1.69835 1.70116 1.70845 1.72233 1.73421 1.73971 1.74369 1.75719 1.76081 1.76891 1.77268 1.78359 1.79497 1.80197 1.81861 1.82387 1.83708 1.84512 1.86167 1.87101 1.88526 1.89385 1.89738 1.91174 1.93007 1.93749 1.94255 1.94567 1.96009 1.96645 1.97258 1.97636 1.98117 1.98499 1.99804 2.00047 2.00852 2.01506 2.02003 2.02500 2.03213 2.03976 2.04822 2.06035 2.06623 2.07436 2.08940 2.10212 2.10690 2.10963 2.11792 2.12924 2.13414 2.15130 2.15744 2.16770 2.17875 2.20061 2.20301 2.23009 2.23525 2.24345 2.26502 2.28993 2.30386 2.32727 2.33953 2.35951 2.36204 2.37214 2.38315 2.38683 2.40366 2.41125 2.41493 2.42371 2.45080 2.46091 2.48155 2.49217 2.50698 2.52079 2.52822 2.54280 2.55487 2.56084 2.57114 2.57860 2.58647 2.59416 2.62493 2.62604 2.63800 2.65717 2.66076 2.67588 2.70058 2.70904 2.72046 2.74574 2.76278 2.77510 2.78013 2.79108 2.79929 2.80151 2.80539 2.81270 2.81426 2.82029 2.82342 2.82885 2.84094 2.84434 2.84943 2.86613 2.87019 2.87948 2.88132 2.88162 2.89031 2.89236 2.89969 2.90018 2.90537 2.91155 2.92427 2.92837 2.93569 2.94397 2.95160 2.95843 2.97245 2.97808 2.98755 2.99060 3.01502 3.02233 3.03540 3.04284 3.04665 3.05199 3.05798 3.07559 3.08931 3.11066 3.12522 3.13157 3.14229 3.14651 3.15358 3.16300 3.16849 3.18745 3.19967 3.20834 3.21633 3.22538 3.22999 3.23345 3.24248 3.24666 3.25262 3.26012 3.26092 3.26284 3.27280 3.27707 3.27921 3.29023 3.29785 3.30187 3.31484 3.32734 3.33927 3.34364 3.34763 3.36165 3.36737 3.37358 3.38270 3.39154 3.40250 3.40904 3.41590 3.41993 3.42762 3.44493 3.45363 3.46014 3.47646 3.47830 3.49947 3.50443 3.51188 3.52749 3.53013 3.54516 3.56318 3.57692 3.58484 3.58594 3.59550 3.60307 3.61452 3.62723 3.63498 3.64268 3.64929 3.66214 3.67457 3.68502 3.69486 3.70108 3.71572 3.72829 3.73808 3.74839 3.75727 3.76902 3.77779 3.78218 3.79379 3.79719 3.79983 3.80763 3.81323 3.83275 3.83419 3.84339 3.86225 3.88436 3.90860 3.92488 3.94872 3.95923 3.98065 3.99486 4.00674 4.04149 4.05996 4.08207 4.09601 4.10163 4.12259 4.14693 4.15927 4.16627 4.17065 4.17445 4.18418 4.20291 4.20864 4.22603 4.23168 4.26452 4.27423 4.28651 4.29151 4.29628 4.30942 4.31337 4.31673 4.32477 4.32818 4.33323 4.34611 4.34800 4.36145 4.36935 4.38348 4.38772 4.39342 4.40803 4.41034 4.41884 4.42599 4.43502 4.43660 4.44544 4.47158 4.47335 4.47852 4.48763 4.50785 4.50908 4.51171 4.54759 4.56041 4.56131 4.56875 4.58413 4.59168 4.59853 4.61627 4.63439 4.64234 4.65797 4.66748 4.68674 4.69352 4.69834 4.73935 4.74335 4.74634 4.77034 4.78917 4.81915 4.83550 4.84480 4.85542 4.86419 4.87031 4.88588 4.89719 4.91479 4.94340 4.98096 4.99930 5.03167 5.03341 5.04612 5.05182 5.06131 5.11634 5.14146 5.16337 5.21826 5.27744 5.29402 5.32231 5.34842 5.36245 5.37080 5.38902 5.40700 5.43560 5.45627 5.47512 5.50608 5.52389 5.57766 5.62628 5.64217 5.65413 5.70392 5.75866 5.77709 5.80279 5.82982 5.88297 5.88463 5.90605 5.91668 5.94210 5.94623 5.95498 5.96802 5.98238 6.00115 6.05391 6.05502 6.12739 6.13711 6.27430 6.31605 6.33639 6.41277 6.57182 6.59890 6.65283 6.70470 6.92510 6.94271 7.07700 7.09407 7.09702 7.10026 7.11893 7.15014 7.15211 7.16839 7.17795 7.19644 7.21329 7.22832 7.24831 7.29219 7.29618 7.30055 7.31765 7.32128 7.32929 7.34603 7.35859 7.38201 7.38703 7.39183 7.39937 7.41155 7.41555 7.42874 7.44406 7.44623 7.44929 7.47138 7.48023 7.49176 7.51516 7.56875 7.57800 7.59505 7.62371 7.63150 7.63673 7.64697 7.66076 7.69550 7.74354 7.79334 7.85270 7.86324 7.87490 7.90122 7.91205 7.93351 7.93701 7.94119 7.95634 7.96278 7.97239 7.98331 7.98769 8.00784 8.04463 8.05520 8.10934 8.12272 8.15248 8.23556 8.24746 8.28403 8.30254 8.30462 8.40497 8.42867 8.44488 8.47199 8.48252 8.52931 8.59200 8.64569 8.71034 9.35793 9.38352 10.45972 10.56543 10.60286 10.67969 10.69310 10.87807 11.11625 11.25919 11.41288 11.42779 14.40302 14.43778 14.46955 14.49583 14.56646 14.67248 14.81181 14.98184 15.07405 15.11475 17.48935 17.96113 17.99882 23.96558 23.99706 24.37433 24.40332 24.89030 24.94704 24.95775 24.97900 25.04495 25.14915 25.34123 25.38171 25.39720 25.40368 25.77000 25.80155 36.18548 36.34029 50.27254 50.44601 189.68691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.387842 -0.542054 -0.888272 -0.322324 -0.850793 0.165589 0.656362 0.279291 1.083349 -0.233944 -0.102637 -0.191228 0.031046 0.797415 -0.621706 0.184728 -0.292317 -0.129776 -0.268173 -0.395405 -0.359858 0.231662 0.199009 0.169776 0.176160 0.164118 0.174289 0.155724 0.162530 0.168221 0.158589 0.160434 0.155652 0.155531 0.156853 -0.00000 4.5674 3.9907 -2.1162 6.4238 -96.3696 -126.4955 -129.8273 -3.7378 -2.8335 10.2381 21.1945 -8.9313 -12.2632 -3.7378 -2.8335 10.2381 -32.4684 35.4592 7.7718 17.3230 3.8543 -25.3105 43.0068 5.3928 -10.3261 -9.9900 -7222.9556 -1702.0854 -972.9347 -69.6930 -167.7393 -16.5422 59.2681 40.7987 15.3038 -1468.7413 -1448.2295 -489.3657 10.7790 -61.6504 17.8072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2022-11-14T00:00:00.000 0 Single Point mefenacet CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.6619423 RMSD=2.431e-09 Dipole=-0.374227,-2.4297336,-0.5861769 Quadrupole=7.4167288,-2.7743601,-4.6423687,11.7768679,8.1682367,-3.2120036 PG=C01[X(C16H14N2O2S1)] 0 1.7039877135 2.9182619256 -0.9252468926 0 -0.5124887263 1.5316287325 -1.2873490333 0 -1.837805538 1.4007773336 1.0652518463 0 -2.3351974327 -0.7993555345 0.8534651452 0 1.1828251112 0.5034734697 -0.0339886303 0 -2.3735546392 -2.007004649 0.0748348665 0 -1.868205771 0.373344989 0.3761833231 0 -1.3732405835 0.3974872496 -1.0721607262 0 2.9448740198 2.0914898825 0.0171534947 0 2.4702694632 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1.4272896963 0 5.2002894601 -0.2133645768 2.1159509104 0 -2.4765010977 -5.2842938948 -1.9817430855