Gaussian 16 GINC-CIBELES2-329 APULGAR Optimization phenamacril CONF1 water EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 57 57 424 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C12H12N2O2)] C1[X(C12H12N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 204.1405999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8376,.6935,-.1623;2.3778,-1.4669,-.5548;-.2804,-2.133,-.4339;.2003,2.4884,.6127;-1.8358,-.384,-.0704;-.4373,-.8446,-.2095;-2.6916,-1.0378,.8146;-2.3148,.6706,-.8443;.6226,.0546,-.0927;-4.0108,-.6285,.933;-3.6377,1.0679,-.7295;-4.4858,.4225,.1605;2.0073,-.3361,-.2914;4.2533,.4617,-.2666;4.8417,-.0343,1.0339;.3695,1.3889,.292;-2.3266,-1.8543,1.4247;-1.6651,1.1666,-1.5537;-4.6671,-1.1333,1.6292;-4.0069,1.8808,-1.3403;-5.5174,.7365,.2496;4.4662,-.2218,-1.089;4.668,1.4335,-.5278;.6391,-2.542,-.5126;-1.084,-2.7265,-.5696;5.9224,-.1255,.9206;4.6516,.6649,1.8482;4.4547,-1.0125,1.3172; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718734/Gau-7989.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718734/" chk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/water/CONF1/opt-b3l #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 13 14 13 6 24 25 16 6 7 8 9 10 17 11 18 13 16 12 19 12 20 21 15 22 23 26 27 28 1.329 1.4383 1.2188 1.3172 1.0095 1.0082 1.1578 1.479 1.3939 1.393 1.3948 1.3863 1.0827 1.3861 1.0823 1.4525 1.4114 1.3882 1.0818 1.3885 1.0817 1.082 1.5111 1.0904 1.0884 1.0904 1.09 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 6 6 24 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 1 1 1 15 15 22 14 14 14 26 26 27 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 24 25 25 7 8 8 5 9 9 10 17 17 11 18 18 13 16 16 12 19 19 12 20 20 11 21 21 2 9 9 15 22 23 22 23 23 26 27 28 27 28 28 118.8834 121.2063 120.2569 118.4873 119.6179 120.5724 119.7821 115.6731 123.6703 120.6542 119.999 120.2964 119.6957 119.9464 120.3146 119.722 122.652 119.7393 117.5457 120.1064 119.6355 120.2581 120.1863 119.6289 120.1842 119.9751 120.0034 120.0212 123.361 111.9584 124.6787 111.9499 110.3586 104.3893 111.5486 110.5654 107.7158 108.9054 111.3762 112.3473 107.7051 107.6928 108.6431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 4 4 16 16 9 9 8 8 -1 -2 181.8824 estimate D2E/DX2|estimate D2E/DX2 179.5821 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 14 14 13 13 13 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 17 17 5 5 18 18 6 6 16 16 7 7 19 19 8 8 20 20 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 9 15 22 23 5 9 5 9 3 9 3 9 10 17 10 17 11 18 11 18 13 16 13 16 12 19 12 19 12 20 12 20 1 2 1 2 11 21 11 21 10 21 10 21 26 27 28 26 27 28 26 27 28 -3.4168 177.0654 -82.356 42.5288 158.0144 -177.9975 1.4406 4.5989 -175.9631 51.133 -128.3233 -126.9508 53.5928 -178.8021 2.29 -0.703 -179.6108 178.2466 -0.2463 0.1659 -178.327 3.9349 -173.1072 -176.6538 6.304 0.7169 -179.3577 179.6313 -0.4433 0.3583 -179.3737 178.8602 -0.8718 178.3965 -1.1139 -4.5001 175.9895 -0.1925 179.6106 179.8826 -0.3144 -0.3468 179.8502 179.3838 -0.4193 -176.0311 -57.3939 64.7517 59.7459 178.383 -59.4713 -60.0948 58.5424 -179.312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 440 A 424 A 672 440 1023.2830554152 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 424 RedAO= T EigKep= 2.47D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 7.03D-07 NBFU= 423 Berny optimization. local minimum Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00616 0.01147 0.01175 0.01363 0.01804 0.01861 0.02064 0.02177 0.02219 0.02227 0.02243 0.02247 0.02251 0.02256 0.02259 0.02344 0.02631 0.02791 0.02801 0.05002 0.05333 0.05643 0.05926 0.07272 0.09461 0.11284 0.11545 0.13777 0.13886 0.15756 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16031 0.21712 0.22000 0.22001 0.23309 0.24150 0.24770 0.24995 0.25005 0.25093 0.25829 0.28917 0.29906 0.31449 0.34723 0.34803 0.34813 0.34907 0.34927 0.35081 0.35672 0.35705 0.35764 0.35785 0.35809 0.39901 0.43083 0.43329 0.43554 0.45629 0.45973 0.46309 0.46976 0.47510 0.47699 0.48549 0.54845 0.55123 0.62370 0.93739 1.27940 -6.23837748e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.54594 2.75992 2.32532 2.51117 1.91663 1.90880 2.19616 2.80775 2.64756 2.64599 2.65380 2.63195 2.04806 2.63098 2.04708 2.75460 2.66965 2.63628 2.04805 2.63691 2.04800 2.04847 2.86446 2.06019 2.05827 2.06666 2.06495 2.06312 2.05905 2.09230 2.09458 2.09495 2.08709 2.10537 2.09036 2.02590 2.14154 2.11566 2.09413 2.09348 2.09539 2.09371 2.09373 2.09557 2.13332 2.09246 2.05623 2.09652 2.08875 2.09792 2.09760 2.08796 2.09762 2.09392 2.09466 2.09460 2.14280 1.96622 2.17416 1.93961 1.89997 1.80890 1.95762 1.94757 1.90387 1.90461 1.93163 1.94124 1.89139 1.89208 1.90181 3.17003 3.14295 -0.05171 3.09440 -1.43062 0.73386 2.75851 -3.12227 0.00640 0.07530 -3.07921 0.90295 -2.22593 -2.20940 0.94491 -3.12676 0.03553 -0.01415 -3.13505 3.11356 -0.00807 0.00126 -3.12036 0.06218 -3.02624 -3.09299 0.10178 0.01527 -3.12529 3.13614 -0.00441 0.01054 -3.12862 3.13215 -0.00701 3.12733 -0.00965 -0.06638 3.07983 -0.00348 3.13605 3.13708 -0.00658 -0.00947 3.13418 3.12967 -0.00986 -3.08197 -1.00211 1.11461 1.06987 -3.13346 -1.01674 -1.07236 1.00750 3.12422 -0.00002 0.00006 0.00003 0.00001 -0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00008 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00007 0.00003 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00015 0.00011 0.00004 -0.00004 -0.00002 0.00008 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00002 0.00002 0.00001 0.00005 -0.00013 0.00002 -0.00004 0.00006 -0.00001 0.00003 -0.00008 0.00006 -0.00001 0.00012 0.00021 0.00008 0.00015 0.00002 -0.00003 0.00002 0.00003 0.00008 0.00001 0.00006 -0.00005 0.00000 -0.00003 -0.00007 0.00011 0.00008 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00006 -0.00000 -0.00002 -0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 -0.00004 0.00015 0.00005 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00008 0.00001 -0.00000 0.00003 0.00002 0.00002 -0.00014 -0.00003 0.00005 -0.00001 -0.00006 0.00005 0.00001 -0.00000 -0.00005 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00007 -0.00008 -0.00009 0.00005 0.00009 0.00007 0.00004 0.00001 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00015 0.00004 -0.00007 -0.00010 -0.00010 -0.00002 0.00004 -0.00009 -0.00004 -0.00001 -0.00006 -0.00001 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00017 -0.00011 -0.00012 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00032 0.00020 0.00026 0.00014 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00013 -0.00010 -0.00011 -0.00002 0.00001 -0.00001 -0.00022 -0.00019 -0.00021 -0.00000 0.00023 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00015 -0.00008 0.00002 0.00006 -0.00003 0.00004 -0.00000 0.00004 -0.00009 0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00012 0.00008 0.00004 -0.00011 -0.00010 -0.00001 0.00003 0.00009 0.00009 0.00003 -0.00002 -0.00006 0.00002 0.00001 0.00003 0.00004 -0.00011 0.00018 -0.00000 -0.00001 -0.00012 -0.00006 -0.00010 0.00009 -0.00010 0.00009 0.00021 0.00002 0.00014 -0.00004 -0.00007 -0.00000 -0.00000 0.00006 0.00003 0.00010 -0.00004 0.00004 -0.00020 -0.00018 -0.00000 0.00002 0.00004 0.00004 -0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00034 0.00016 0.00032 0.00014 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00017 -0.00014 -0.00016 0.00002 0.00005 0.00002 -0.00019 -0.00016 -0.00018 2.54594 2.76016 2.32536 2.51118 1.91664 1.90880 2.19618 2.80774 2.64758 2.64600 2.65381 2.63195 2.04806 2.63097 2.04707 2.75463 2.66963 2.63628 2.04805 2.63691 2.04800 2.04847 2.86439 2.06018 2.05826 2.06667 2.06496 2.06313 2.05890 2.09222 2.09459 2.09501 2.08706 2.10541 2.09035 2.02594 2.14145 2.11572 2.09413 2.09349 2.09538 2.09371 2.09373 2.09557 2.13327 2.09248 2.05626 2.09652 2.08874 2.09792 2.09760 2.08795 2.09763 2.09392 2.09466 2.09460 2.14268 1.96630 2.17420 1.93951 1.89987 1.80889 1.95765 1.94766 1.90396 1.90463 1.93161 1.94118 1.89141 1.89209 1.90184 3.17007 3.14284 -0.05154 3.09440 -1.43064 0.73374 2.75845 -3.12236 0.00649 0.07520 -3.07913 0.90316 -2.22590 -2.20926 0.94487 -3.12683 0.03553 -0.01416 -3.13499 3.11359 -0.00797 0.00123 -3.12033 0.06198 -3.02642 -3.09299 0.10180 0.01531 -3.12524 3.13612 -0.00444 0.01059 -3.12857 3.13212 -0.00703 3.12768 -0.00948 -0.06606 3.07997 -0.00351 3.13604 3.13704 -0.00660 -0.00949 3.13415 3.12965 -0.00990 -3.08214 -1.00225 1.11445 1.06988 -3.13341 -1.01671 -1.07255 1.00734 3.12404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.001647 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.114971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 13 14 13 6 24 25 16 6 7 8 9 10 17 11 18 13 16 12 19 12 20 21 15 22 23 26 27 28 1.3473 1.4605 1.2305 1.3289 1.0142 1.0101 1.1622 1.4858 1.401 1.4002 1.4043 1.3928 1.0838 1.3923 1.0833 1.4577 1.4127 1.3951 1.0838 1.3954 1.0838 1.084 1.5158 1.0902 1.0892 1.0936 1.0927 1.0918 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 24 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 1 1 1 15 15 22 14 14 14 26 26 27 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 24 25 25 7 8 8 5 9 9 10 17 17 11 18 18 13 16 16 12 19 19 12 20 20 11 21 21 2 9 9 15 22 23 22 23 23 26 27 28 27 28 28 117.975 119.8799 120.0105 120.0317 119.5816 120.6288 119.7685 116.0758 122.7015 121.2185 119.9849 119.9477 120.0568 119.9607 119.962 120.0673 122.2304 119.8893 117.8131 120.1217 119.6763 120.202 120.1837 119.6313 120.1849 119.9726 120.0153 120.012 122.7731 112.6561 124.5702 111.1317 108.86 103.6423 112.1632 111.5873 109.0837 109.126 110.6743 111.2249 108.3686 108.408 108.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 4 16 9 8 -1 181.6291 -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 14 14 13 13 13 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 17 17 5 5 18 18 6 6 16 16 7 7 19 19 8 8 20 20 1 1 1 22 22 22 23 23 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 9 15 22 23 5 9 5 9 3 9 3 9 10 17 10 17 11 18 11 18 13 16 13 16 12 19 12 19 12 20 12 20 1 2 1 2 11 21 11 21 10 21 10 21 26 27 28 26 27 28 26 27 -2.963 177.2959 -81.9687 42.0468 158.051 -178.8928 0.3668 4.3146 -176.4259 51.7352 -127.5362 -126.5892 54.1394 -179.15 2.0359 -0.811 -179.6251 178.3937 -0.4624 0.0725 -178.7837 3.5627 -173.3908 -177.215 5.8315 0.875 -179.0657 179.6878 -0.2529 0.6038 -179.2567 179.4587 -0.4018 179.1828 -0.5528 -3.8034 176.461 -0.1992 179.6826 179.7412 -0.3769 -0.5428 179.5754 179.317 -0.5648 -176.5841 -57.4168 63.8624 61.2988 -179.5339 -58.2548 -61.4419 57.7254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0247878056 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8376,.6935,-.1623;2.3778,-1.467,-.5548;-.2804,-2.133,-.4338;.2003,2.4884,.6127;-1.8358,-.384,-.0704;-.4373,-.8446,-.2095;-2.6916,-1.0378,.8146;-2.3148,.6706,-.8443;.6226,.0546,-.0927;-4.0108,-.6285,.933;-3.6377,1.0679,-.7295;-4.4858,.4225,.1605;2.0073,-.3361,-.2914;4.2533,.4618,-.2666;4.8417,-.0343,1.0339;.3696,1.3889,.292;-2.3266,-1.8543,1.4247;-1.6651,1.1666,-1.5537;-4.6671,-1.1333,1.6292;-4.0069,1.8808,-1.3403;-5.5174,.7365,.2496;4.4662,-.2218,-1.089;4.668,1.4335,-.5278;.6391,-2.542,-.5126;-1.084,-2.7265,-.5696;5.9224,-.1255,.9206;4.6516,.6649,1.8482;4.4547,-1.0125,1.3172; 0.000000 2.243468 0.000000 4.217198 2.743081 0.000000 3.282936 4.663670 4.762717 0.000000 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4.13623 4.15177 4.16160 4.20512 4.27000 4.43249 4.63956 4.78236 4.85458 5.02203 5.02864 5.06612 5.27265 5.37663 5.70007 5.90387 23.60324 23.75726 23.87517 23.89568 23.95134 23.96916 23.99008 24.02543 24.10597 24.11487 24.21363 24.51572 35.68469 35.90489 49.91112 50.04454 1-A. -2.9473 -6.7838 -1.1290 7.4820 -67.2549 -100.8636 -93.0736 6.7142 -0.1664 -7.7191 19.8091 -13.7996 -6.0095 6.7142 -0.1664 -7.7191 30.6484 -86.9329 -4.7583 -17.7668 24.4104 11.4973 4.9738 -5.8872 -15.5387 8.7089 -3977.1574 -919.0072 -337.3093 23.6540 -81.0283 33.3707 -26.3000 -12.3587 -15.9136 -942.9245 -841.8878 -199.6157 -65.7970 11.4151 8.8749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; 0.000000 2.263633 0.000000 4.230312 2.719033 0.000000 3.322876 4.690319 4.781159 0.000000 4.848959 4.392266 2.389391 3.613955 0.000000 3.652326 2.910116 1.328855 3.503751 1.485798 0.000000 5.920237 5.278365 2.955341 4.592781 1.401030 2.495143 0.000000 5.271245 5.194511 3.512461 3.469615 1.400200 2.507586 2.423102 0.000000 2.335136 2.382117 2.398839 2.574620 2.518469 1.404333 3.626393 3.125091 0.000000 7.116413 6.631254 4.282678 5.284848 2.419321 3.775483 1.392770 2.792359 4.822352 0.000000 6.591650 6.564277 4.679414 4.357093 2.417862 3.782751 2.791127 1.392255 4.461140 2.416266 0.000000 7.407805 7.183924 4.992952 5.186776 2.793127 4.278696 2.415808 2.416403 5.162381 1.395058 1.395391 0.000000 1.347256 1.230507 2.902867 3.489565 3.870171 2.506084 4.894455 4.508318 1.457673 6.173866 5.874945 6.589405 0.000000 1.460489 2.711140 5.225094 4.693302 6.208195 4.904636 7.233337 6.683056 3.696960 8.483198 8.023670 8.833501 2.407098 0.000000 2.454980 3.245742 5.691051 5.371934 6.804219 5.490259 7.612851 7.492495 4.386604 8.897534 8.799206 9.430779 3.147802 1.515809 0.000000 2.637098 3.611050 3.668701 1.162159 2.881584 2.438281 3.970628 3.043446 1.412720 4.902533 4.195915 4.997869 2.458102 4.090873 4.799386 0.000000 5.996400 5.112993 2.798858 5.105917 2.157196 2.699024 1.083787 3.405438 3.835809 2.150920 3.874898 3.398034 4.902978 7.197648 7.385978 4.384204 0.000000 4.813381 4.959102 3.765793 3.185838 2.156171 2.719540 3.405111 1.083265 2.959261 3.875566 2.150137 3.398054 4.200728 6.190724 7.174697 2.790012 4.301121 0.000000 7.978916 7.398940 4.987320 6.184002 3.399827 4.640618 2.146870 3.876113 5.715036 1.083780 3.399798 2.154512 7.013411 9.311369 9.603491 5.824521 2.472179 4.959335 0.000000 7.136657 7.292335 5.582923 4.735429 3.398133 4.651277 3.874827 2.145907 5.170023 3.399589 1.083757 2.154612 6.543214 8.560242 9.445712 4.749212 4.958610 2.470830 4.297303 0.000000 8.440441 8.267601 6.049510 6.038515 3.877128 5.362685 3.397592 3.397876 6.223322 2.152718 2.152982 1.084003 7.658779 9.876707 10.472846 5.970217 4.292698 4.292319 2.482513 2.482511 0.000000 2.085899 2.459616 5.111080 5.371563 6.394192 5.010136 7.450785 6.878841 3.977879 8.737316 8.257573 9.094604 2.575734 1.090204 2.175557 4.631050 7.400907 6.347144 9.579215 8.791883 10.155849 0.000000 2.017360 3.701889 6.105870 4.814034 6.835946 5.639601 7.935817 7.131900 4.335488 9.114275 8.429666 9.335610 3.223623 1.089187 2.167688 4.437694 7.999871 6.529791 9.985100 8.855818 10.345603 1.775200 0.000000 3.895891 1.982817 1.014236 5.163009 3.329799 2.034062 3.921468 4.391929 2.610413 5.272651 5.626756 5.995960 2.558366 4.654912 5.054848 4.006340 3.642295 4.489836 5.941630 6.491381 7.057557 4.419573 5.612327 0.000000 5.236084 3.657923 1.010094 5.523951 2.530626 2.031954 2.741340 3.647810 3.308667 3.940119 4.608813 4.731645 3.910519 6.222817 6.662011 4.469122 2.530957 4.074352 4.538786 5.542352 5.727382 6.061493 7.106579 1.753403 0.000000 3.390687 4.046099 6.614274 6.386310 7.853148 6.505093 8.668871 8.528362 5.422139 9.968339 9.850557 10.504867 4.112827 2.140093 1.093628 5.847839 8.414687 8.165547 10.668748 10.476838 11.551445 2.511594 2.503566 5.895586 7.567154 0.000000 2.701254 3.919192 6.083381 5.037176 6.876358 5.700503 7.622701 7.532391 4.528056 8.835705 8.764080 9.352122 3.542518 2.159005 1.092726 4.658086 7.415355 7.263603 9.510878 9.398633 10.355813 3.078700 2.503178 5.583525 7.056063 1.772923 0.000000 2.758955 2.777634 5.084902 5.577499 6.440212 5.081065 7.116074 7.299259 4.190798 8.446709 8.604400 9.114720 2.969175 2.165145 1.091758 4.847397 6.761588 7.108274 9.082440 9.345819 10.169493 2.523310 3.076841 4.382717 6.002577 1.772577 1.778044 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.847,.7382,-.1979;2.3557,-1.4422,-.5563;-.2768,-2.1066,-.4094;.1656,2.5601,.532;-1.8739,-.3618,-.0712;-.4629,-.8059,-.2107;-2.7135,-1.0042,.8482;-2.3803,.6678,-.8737;.6001,.1073,-.1191;-4.0424,-.6065,.9732;-3.7137,1.0503,-.7547;-4.5447,.4188,.1715;1.9882,-.2937,-.3114;4.2756,.4561,-.3101;4.8376,-.0491,1.0039;.3449,1.4518,.2315;-2.323,-1.7974,1.475;-1.7391,1.1534,-1.5994;-4.6834,-1.0967,1.6966;-4.1032,1.8396,-1.3869;-5.5807,.7235,.2666;4.4321,-.2523,-1.1238;4.7063,1.4174,-.5869;.6642,-2.475,-.4958;-1.072,-2.7191,-.5227;5.917,-.1914,.9009;4.6604,.6747,1.8031;4.3892,-1.0042,1.2844; 1.3300793 0.2710858 0.2427956 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 424 RedAO= T EigKep= 2.61D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 7.14D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 -1.15955445e+00 -2.66893788e+00 -4.44190565e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003097337 0.012142197 0.001617050 0.005574012 -0.016434015 -0.003665913 0.001598865 -0.012738828 -0.002166600 -0.001570031 0.009069833 0.003110786 0.001743248 -0.000707971 -0.000402784 -0.003709920 0.006861782 0.001272123 0.000507841 -0.004001996 0.003518103 0.001691242 0.003052477 -0.004102804 0.000092156 0.003324870 0.001410467 -0.002900783 -0.002369692 0.003120400 -0.001457037 0.003573763 -0.002846065 -0.005073237 0.001594776 0.000581847 -0.010630852 0.003884388 0.001480017 0.011258631 0.000025046 -0.002504643 0.001760801 -0.001559612 0.003031855 0.001389023 -0.007024826 -0.002671610 0.000914619 -0.000568658 0.000144174 0.000939569 0.000078353 -0.000080283 -0.000937541 -0.000537619 0.001011719 -0.000548273 0.001077013 -0.000930858 -0.001428923 0.000521259 0.000167391 -0.002528736 -0.001262012 -0.000425873 -0.000777857 0.001605887 -0.000056812 0.003846869 0.000562020 -0.000212384 -0.001929095 -0.000434344 0.000001352 0.002357745 -0.000067874 -0.000658738 -0.001336980 0.001774612 0.000872412 -0.001942693 -0.001440829 -0.000614327 0.016434015 0.004000255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -724.706310137431 -724.706315034786 -0.000004897356 -724.706314990798 0.000000043989 -724.706315119576 -0.000000128778 -724.706315122380 -0.000000002804 -724.706315123526 -0.000000001145 -724.706315123592 -0.000000000066 -724.706315123591 0.000000000001 -724.706315123640 -0.000000000049 -724.706315124 9 7.216396304313e+02 -3.724673440993e+03 1.260664445141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 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) PT27542.400S 2023-01-25T07:57:38.000 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.088109 -0.421732 -0.410263 -0.373694 1.579402 -0.106380 -0.439895 -0.799341 0.949494 -0.213421 -0.277794 -0.228408 0.373517 -0.229504 -0.329728 -1.367516 0.172860 0.176760 0.169848 0.169669 0.169964 0.181825 0.185158 0.347724 0.331853 0.163264 0.157311 0.157133 -0.00000 -19.17271 -19.12171 -14.35680 -14.31171 -10.31911 -10.27178 -10.22512 -10.22100 -10.20833 -10.20362 -10.18868 -10.18816 -10.18398 -10.18272 -10.18247 -10.15870 -1.11377 -1.02863 -0.96778 -0.91476 -0.87129 -0.81799 -0.77854 -0.76068 -0.75663 -0.68174 -0.64901 -0.61920 -0.61505 -0.58333 -0.57187 -0.53543 -0.52864 -0.51319 -0.48990 -0.47591 -0.46668 -0.46381 -0.45307 -0.43278 -0.42840 -0.41759 -0.39857 -0.38905 -0.38163 -0.37766 -0.37434 -0.36564 -0.36046 -0.35416 -0.34990 -0.34326 -0.31558 -0.29778 -0.27127 -0.26806 -0.24244 -0.06377 -0.02611 -0.01455 0.00127 0.00560 0.01237 0.02093 0.02421 0.02837 0.03198 0.03826 0.04351 0.04907 0.05278 0.05620 0.05912 0.06895 0.07462 0.07789 0.08331 0.08617 0.09372 0.09640 0.09718 0.10234 0.11119 0.11359 0.11802 0.12273 0.12563 0.13239 0.13889 0.14258 0.14416 0.14690 0.15009 0.16021 0.16132 0.16626 0.16765 0.17297 0.17790 0.17952 0.18883 0.19088 0.19227 0.19727 0.20255 0.20412 0.20507 0.21084 0.21713 0.21854 0.22073 0.22582 0.22740 0.23297 0.23691 0.23808 0.24195 0.24488 0.24969 0.25305 0.25366 0.26041 0.26377 0.26664 0.26956 0.27276 0.28263 0.28353 0.28660 0.29377 0.30043 0.30473 0.30845 0.31433 0.32328 0.32734 0.32802 0.33479 0.33671 0.34163 0.34530 0.35315 0.35822 0.36669 0.38247 0.38430 0.39217 0.41538 0.42193 0.43849 0.44619 0.45754 0.48801 0.49095 0.50161 0.51573 0.52423 0.53480 0.53740 0.53958 0.54616 0.55858 0.56608 0.57431 0.57500 0.59207 0.59926 0.61132 0.61486 0.61908 0.62106 0.63523 0.64074 0.64460 0.65794 0.66828 0.67648 0.68439 0.68716 0.68867 0.69294 0.70151 0.70543 0.70925 0.71548 0.72251 0.72480 0.74095 0.74294 0.74737 0.75724 0.77310 0.77929 0.78001 0.79799 0.80168 0.83163 0.83304 0.83814 0.85194 0.86420 0.87760 0.88251 0.88632 0.90049 0.90876 0.92398 0.92929 0.94051 0.94531 0.95208 0.95557 0.98338 0.99861 1.00057 1.01337 1.02045 1.03173 1.05400 1.06152 1.06974 1.07199 1.09380 1.10509 1.11581 1.12504 1.14796 1.15955 1.17071 1.18206 1.19131 1.21179 1.21663 1.24761 1.28202 1.29456 1.29888 1.31704 1.32676 1.33834 1.35196 1.39645 1.44356 1.44852 1.47098 1.47768 1.48627 1.50562 1.51017 1.52720 1.53069 1.53712 1.54452 1.55163 1.55961 1.57281 1.57613 1.58711 1.60151 1.60920 1.62694 1.64610 1.65446 1.65974 1.67223 1.67873 1.69330 1.70163 1.71928 1.72515 1.74924 1.74962 1.75898 1.77640 1.78125 1.79554 1.80656 1.82705 1.84392 1.85122 1.86903 1.88798 1.90809 1.91630 1.92782 1.93645 1.94129 1.95119 1.96060 1.96695 1.97436 1.98389 2.01569 2.02083 2.05259 2.05998 2.07282 2.08879 2.09856 2.10870 2.11033 2.13199 2.17251 2.20750 2.23917 2.26238 2.27847 2.30236 2.32908 2.34380 2.35308 2.39574 2.40716 2.42149 2.43374 2.45757 2.46603 2.48009 2.48781 2.49436 2.52902 2.58172 2.58932 2.59782 2.62490 2.62884 2.63560 2.65487 2.66938 2.67619 2.68922 2.70798 2.70897 2.71306 2.73099 2.74622 2.76469 2.77555 2.77730 2.80233 2.80587 2.83095 2.83966 2.85028 2.85203 2.86003 2.87933 2.88124 2.89086 2.89960 2.91887 2.92855 2.93422 2.97242 2.98391 3.00561 3.04119 3.05751 3.07651 3.09176 3.10444 3.11714 3.14712 3.18923 3.19200 3.19756 3.22036 3.23911 3.28539 3.31014 3.35095 3.35679 3.38115 3.44347 3.49730 3.52446 3.54584 3.61323 3.64692 3.66084 3.67212 3.81972 3.82597 3.85517 3.89381 3.94487 3.98568 4.00707 4.01143 4.03794 4.07929 4.13191 4.14818 4.15637 4.19284 4.24862 4.42197 4.63071 4.77835 4.84133 5.00298 5.02609 5.06377 5.27567 5.35576 5.66448 5.88447 23.59796 23.73919 23.86315 23.86562 23.92850 23.95298 23.97854 23.99641 24.07623 24.09102 24.18571 24.50030 35.66599 35.89299 49.90614 50.03042 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.104421 -0.417993 -0.416114 -0.366777 1.586325 -0.088847 -0.445215 -0.794043 0.993784 -0.218518 -0.273025 -0.231199 0.329679 -0.216272 -0.334602 -1.406949 0.174453 0.177926 0.171906 0.171711 0.172054 0.183940 0.187334 0.350372 0.333339 0.164640 0.158198 0.158315 -0.00000 -1.15034820e+00 -2.69640375e+00 -4.53494292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9239 -6.8536 -1.1527 7.5398 -66.6027 -101.5571 -93.2203 6.2342 -0.1585 -7.7749 20.5240 -14.4304 -6.0936 6.2342 -0.1585 -7.7749 31.5364 -87.2180 -4.6602 -16.7811 23.5257 11.8757 4.5681 -6.0438 -15.9614 9.3576 -4000.7567 -932.3207 -342.4960 17.5812 -81.6127 32.4582 -26.4108 -12.6732 -16.0842 -955.0204 -853.2019 -200.9158 -67.6449 10.7506 9.2240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -724.7063151 7.807E-9 1.654E-5 15.2548652,-10.5093647,-4.7455006,4.6820265,0.0887285,-5.8632334 C01 [X(C12H12N2O2)] -1.1462182 -2.6880593 -0.509973 -0.000061774 -0.000015783 0.000018769 0.000029446 -0.000025402 -0.000000136 0.000008251 -0.000004405 -0.000014022 0.000000196 0.000035976 0.000008875 0.000000493 0.000006831 -0.000020220 -0.000006655 0.000010618 0.000033693 -0.000005134 -0.000005447 0.000003382 -0.000005510 0.000009406 0.000007289 -0.000024988 0.000013264 0.000002345 0.000002641 0.000002712 0.000002191 0.000003346 0.000002660 0.000003516 -0.000001845 0.000002225 0.000002987 -0.000002915 0.000039697 -0.000021270 0.000084152 -0.000017508 0.000001455 -0.000008913 0.000003882 -0.000014976 0.000002501 -0.000047242 -0.000007331 -0.000002451 0.000003138 0.000001563 -0.000002920 -0.000000472 0.000000961 0.000001791 0.000002621 0.000002522 0.000002051 0.000002714 0.000002754 0.000002248 0.000003953 0.000004202 -0.000009114 -0.000006900 -0.000001382 -0.000000881 -0.000001778 -0.000002155 -0.000001084 0.000004022 -0.000000531 -0.000001096 -0.000002043 -0.000001960 0.000003618 -0.000007182 -0.000003546 0.000000523 -0.000001287 -0.000002418 -0.000005977 -0.000008267 -0.000006560 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; Gaussian 16 GINC-CIBELES2-329 APULGAR Optimization phenamacril CONF1 water EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; Optimization phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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/B/phenamacril/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 13 14 13 6 24 25 16 6 7 8 9 10 17 11 18 13 16 12 19 12 20 21 15 22 23 26 27 28 1.3473 1.4605 1.2305 1.3289 1.0142 1.0101 1.1622 1.4858 1.401 1.4002 1.4043 1.3928 1.0838 1.3923 1.0833 1.4577 1.4127 1.3951 1.0838 1.3954 1.0838 1.084 1.5158 1.0902 1.0892 1.0936 1.0927 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 6 6 24 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 1 1 1 15 15 22 14 14 14 26 26 27 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 24 25 25 7 8 8 5 9 9 10 17 17 11 18 18 13 16 16 12 19 19 12 20 20 11 21 21 2 9 9 15 22 23 22 23 23 26 27 28 27 28 28 117.975 119.8799 120.0105 120.0317 119.5816 120.6288 119.7685 116.0758 122.7015 121.2185 119.9849 119.9477 120.0568 119.9607 119.962 120.0673 122.2304 119.8893 117.8131 120.1217 119.6763 120.202 120.1837 119.6313 120.1849 119.9726 120.0153 120.012 122.7731 112.6561 124.5702 111.1317 108.86 103.6423 112.1632 111.5873 109.0837 109.126 110.6743 111.2249 108.3686 108.408 108.9658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 4 4 16 16 9 9 8 8 -1 -2 181.6291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0775 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 14 14 13 13 13 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 17 17 5 5 18 18 6 6 16 16 7 7 19 19 8 8 20 20 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 9 15 22 23 5 9 5 9 3 9 3 9 10 17 10 17 11 18 11 18 13 16 13 16 12 19 12 19 12 20 12 20 1 2 1 2 11 21 11 21 10 21 10 21 26 27 28 26 27 28 26 27 28 -2.963 177.2959 -81.9687 42.0468 158.051 -178.8928 0.3668 4.3146 -176.4259 51.7352 -127.5362 -126.5892 54.1394 -179.15 2.0359 -0.811 -179.6251 178.3937 -0.4624 0.0725 -178.7837 3.5627 -173.3908 -177.215 5.8315 0.875 -179.0657 179.6878 -0.2529 0.6038 -179.2567 179.4587 -0.4018 179.1828 -0.5528 -3.8034 176.461 -0.1992 179.6826 179.7412 -0.3769 -0.5428 179.5754 179.317 -0.5648 -176.5841 -57.4168 63.8624 61.2988 -179.5339 -58.2548 -61.4419 57.7254 179.0045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.00536 0.00601 0.00876 0.01037 0.01554 0.01716 0.01744 0.01788 0.01865 0.02000 0.02215 0.02434 0.02563 0.02711 0.02749 0.02859 0.02888 0.03404 0.04305 0.04443 0.04504 0.06068 0.07317 0.09433 0.09508 0.10257 0.10774 0.11412 0.11507 0.12060 0.12190 0.12267 0.12390 0.12785 0.13114 0.14178 0.16388 0.18176 0.18419 0.19174 0.19279 0.19341 0.19448 0.21221 0.22467 0.23642 0.24828 0.26192 0.28269 0.29342 0.31525 0.32525 0.33500 0.33649 0.33933 0.34373 0.35183 0.35616 0.35647 0.35837 0.35903 0.35920 0.36575 0.41044 0.41518 0.41733 0.43719 0.45578 0.46036 0.46173 0.46387 0.46904 0.50256 0.55987 0.63447 0.73254 1.13266 Angle between quadratic step and forces= 68.30 degrees. 1 2 0.00047885 0.00000011 0.00000006 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 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 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 2.54594 2.75992 2.32532 2.51117 1.91663 1.90880 2.19616 2.80775 2.64756 2.64599 2.65380 2.63195 2.04806 2.63098 2.04708 2.75460 2.66965 2.63628 2.04805 2.63691 2.04800 2.04847 2.86446 2.06019 2.05827 2.06666 2.06495 2.06312 2.05905 2.09230 2.09458 2.09495 2.08709 2.10537 2.09036 2.02590 2.14154 2.11566 2.09413 2.09348 2.09539 2.09371 2.09373 2.09557 2.13332 2.09246 2.05623 2.09652 2.08875 2.09792 2.09760 2.08796 2.09762 2.09392 2.09466 2.09460 2.14280 1.96622 2.17416 1.93961 1.89997 1.80890 1.95762 1.94757 1.90387 1.90461 1.93163 1.94124 1.89139 1.89208 1.90181 3.17003 3.14295 -0.05171 3.09440 -1.43062 0.73386 2.75851 -3.12227 0.00640 0.07530 -3.07921 0.90295 -2.22593 -2.20940 0.94491 -3.12676 0.03553 -0.01415 -3.13505 3.11356 -0.00807 0.00126 -3.12036 0.06218 -3.02624 -3.09299 0.10178 0.01527 -3.12529 3.13614 -0.00441 0.01054 -3.12862 3.13215 -0.00701 3.12733 -0.00965 -0.06638 3.07983 -0.00348 3.13605 3.13708 -0.00658 -0.00947 3.13418 3.12967 -0.00986 -3.08197 -1.00211 1.11461 1.06987 -3.13346 -1.01674 -1.07236 1.00750 3.12422 -0.00002 0.00006 0.00003 0.00001 -0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 -0.00009 0.00035 0.00007 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00009 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00011 -0.00007 0.00004 0.00004 -0.00005 0.00006 -0.00000 0.00003 -0.00008 0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00014 -0.00013 -0.00004 0.00006 0.00013 0.00011 0.00004 0.00000 -0.00008 0.00002 -0.00000 0.00003 0.00004 -0.00013 0.00040 0.00018 -0.00023 -0.00034 -0.00029 0.00000 0.00017 -0.00031 -0.00014 0.00033 0.00016 0.00023 0.00007 -0.00009 -0.00003 0.00000 0.00007 0.00005 0.00013 -0.00004 0.00004 -0.00033 -0.00027 -0.00015 -0.00009 0.00003 0.00004 -0.00003 -0.00002 0.00005 0.00006 -0.00003 -0.00002 0.00057 0.00034 0.00051 0.00028 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00034 -0.00030 -0.00032 -0.00012 -0.00007 -0.00009 -0.00040 -0.00036 -0.00038 -0.00009 0.00035 0.00007 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00009 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00011 -0.00007 0.00004 0.00004 -0.00005 0.00006 -0.00000 0.00003 -0.00008 0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00014 -0.00013 -0.00004 0.00006 0.00013 0.00011 0.00004 0.00000 -0.00008 0.00002 -0.00000 0.00003 0.00004 -0.00013 0.00040 0.00018 -0.00023 -0.00034 -0.00029 0.00000 0.00017 -0.00031 -0.00014 0.00033 0.00016 0.00023 0.00007 -0.00009 -0.00003 0.00000 0.00007 0.00005 0.00013 -0.00004 0.00004 -0.00033 -0.00027 -0.00015 -0.00009 0.00003 0.00004 -0.00003 -0.00002 0.00005 0.00006 -0.00003 -0.00002 0.00057 0.00034 0.00051 0.00028 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00034 -0.00030 -0.00032 -0.00012 -0.00007 -0.00009 -0.00040 -0.00036 -0.00038 2.54586 2.76027 2.32539 2.51119 1.91664 1.90880 2.19620 2.80775 2.64758 2.64599 2.65380 2.63195 2.04806 2.63097 2.04707 2.75469 2.66961 2.63628 2.04805 2.63691 2.04800 2.04846 2.86436 2.06017 2.05826 2.06667 2.06496 2.06314 2.05894 2.09223 2.09462 2.09499 2.08704 2.10543 2.09035 2.02593 2.14146 2.11572 2.09413 2.09349 2.09537 2.09371 2.09373 2.09557 2.13329 2.09250 2.05623 2.09652 2.08873 2.09793 2.09761 2.08794 2.09763 2.09391 2.09467 2.09461 2.14270 1.96631 2.17416 1.93947 1.89984 1.80886 1.95768 1.94770 1.90398 1.90465 1.93163 1.94116 1.89140 1.89207 1.90184 3.17007 3.14282 -0.05131 3.09457 -1.43085 0.73352 2.75822 -3.12227 0.00658 0.07500 -3.07935 0.90328 -2.22577 -2.20916 0.94498 -3.12685 0.03550 -0.01415 -3.13498 3.11361 -0.00794 0.00122 -3.12033 0.06185 -3.02651 -3.09314 0.10169 0.01530 -3.12524 3.13611 -0.00444 0.01059 -3.12856 3.13212 -0.00703 3.12790 -0.00931 -0.06587 3.08010 -0.00350 3.13605 3.13704 -0.00660 -0.00949 3.13415 3.12964 -0.00991 -3.08232 -1.00241 1.11429 1.06975 -3.13353 -1.01683 -1.07277 1.00714 3.12384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.002004 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.977451e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 424 A 424 672 440 57 57 1017.6754864121 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0247114589 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.263633 0.000000 4.230312 2.719033 0.000000 3.322876 4.690319 4.781159 0.000000 4.848959 4.392266 2.389391 3.613955 0.000000 3.652326 2.910116 1.328855 3.503751 1.485798 0.000000 5.920237 5.278365 2.955341 4.592781 1.401030 2.495143 0.000000 5.271245 5.194511 3.512461 3.469615 1.400200 2.507586 2.423102 0.000000 2.335136 2.382117 2.398839 2.574620 2.518469 1.404333 3.626393 3.125091 0.000000 7.116413 6.631254 4.282678 5.284848 2.419321 3.775483 1.392770 2.792359 4.822352 0.000000 6.591650 6.564277 4.679414 4.357093 2.417862 3.782751 2.791127 1.392255 4.461140 2.416266 0.000000 7.407805 7.183924 4.992952 5.186776 2.793127 4.278696 2.415808 2.416403 5.162381 1.395058 1.395391 0.000000 1.347256 1.230507 2.902867 3.489565 3.870171 2.506084 4.894455 4.508318 1.457673 6.173866 5.874945 6.589405 0.000000 1.460489 2.711140 5.225094 4.693302 6.208195 4.904636 7.233337 6.683056 3.696960 8.483198 8.023670 8.833501 2.407098 0.000000 2.454980 3.245742 5.691051 5.371934 6.804219 5.490259 7.612851 7.492495 4.386604 8.897534 8.799206 9.430779 3.147802 1.515809 0.000000 2.637098 3.611050 3.668701 1.162159 2.881584 2.438281 3.970628 3.043446 1.412720 4.902533 4.195915 4.997869 2.458102 4.090873 4.799386 0.000000 5.996400 5.112993 2.798858 5.105917 2.157196 2.699024 1.083787 3.405438 3.835809 2.150920 3.874898 3.398034 4.902978 7.197648 7.385978 4.384204 0.000000 4.813381 4.959102 3.765793 3.185838 2.156171 2.719540 3.405111 1.083265 2.959261 3.875566 2.150137 3.398054 4.200728 6.190724 7.174697 2.790012 4.301121 0.000000 7.978916 7.398940 4.987320 6.184002 3.399827 4.640618 2.146870 3.876113 5.715036 1.083780 3.399798 2.154512 7.013411 9.311369 9.603491 5.824521 2.472179 4.959335 0.000000 7.136657 7.292335 5.582923 4.735429 3.398133 4.651277 3.874827 2.145907 5.170023 3.399589 1.083757 2.154612 6.543214 8.560242 9.445712 4.749212 4.958610 2.470830 4.297303 0.000000 8.440441 8.267601 6.049510 6.038515 3.877128 5.362685 3.397592 3.397876 6.223322 2.152718 2.152982 1.084003 7.658779 9.876707 10.472846 5.970217 4.292698 4.292319 2.482513 2.482511 0.000000 2.085899 2.459616 5.111080 5.371563 6.394192 5.010136 7.450785 6.878841 3.977879 8.737316 8.257573 9.094604 2.575734 1.090204 2.175557 4.631050 7.400907 6.347144 9.579215 8.791883 10.155849 0.000000 2.017360 3.701889 6.105870 4.814034 6.835946 5.639601 7.935817 7.131900 4.335488 9.114275 8.429666 9.335610 3.223623 1.089187 2.167688 4.437694 7.999871 6.529791 9.985100 8.855818 10.345603 1.775200 0.000000 3.895891 1.982817 1.014236 5.163009 3.329799 2.034062 3.921468 4.391929 2.610413 5.272651 5.626756 5.995960 2.558366 4.654912 5.054848 4.006340 3.642295 4.489836 5.941630 6.491381 7.057557 4.419573 5.612327 0.000000 5.236084 3.657923 1.010094 5.523951 2.530626 2.031954 2.741340 3.647810 3.308667 3.940119 4.608813 4.731645 3.910519 6.222817 6.662011 4.469122 2.530957 4.074352 4.538786 5.542352 5.727382 6.061493 7.106579 1.753403 0.000000 3.390687 4.046099 6.614274 6.386310 7.853148 6.505093 8.668871 8.528362 5.422139 9.968339 9.850557 10.504867 4.112827 2.140093 1.093628 5.847839 8.414687 8.165547 10.668748 10.476838 11.551445 2.511594 2.503566 5.895586 7.567154 0.000000 2.701254 3.919192 6.083381 5.037176 6.876358 5.700503 7.622701 7.532391 4.528056 8.835705 8.764080 9.352122 3.542518 2.159005 1.092726 4.658086 7.415355 7.263603 9.510878 9.398633 10.355813 3.078700 2.503178 5.583525 7.056063 1.772923 0.000000 2.758955 2.777634 5.084902 5.577499 6.440212 5.081065 7.116074 7.299259 4.190798 8.446709 8.604400 9.114720 2.969175 2.165145 1.091758 4.847397 6.761588 7.108274 9.082440 9.345819 10.169493 2.523310 3.076841 4.382717 6.002577 1.772577 1.778044 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.847,.7382,-.1979;2.3557,-1.4422,-.5563;-.2768,-2.1066,-.4094;.1656,2.5601,.532;-1.8739,-.3618,-.0712;-.4629,-.8059,-.2107;-2.7135,-1.0042,.8482;-2.3803,.6678,-.8737;.6001,.1073,-.1191;-4.0424,-.6065,.9732;-3.7137,1.0503,-.7547;-4.5447,.4188,.1715;1.9882,-.2937,-.3114;4.2756,.4561,-.3101;4.8376,-.0491,1.0039;.3449,1.4518,.2315;-2.323,-1.7974,1.475;-1.7391,1.1534,-1.5994;-4.6834,-1.0967,1.6966;-4.1032,1.8396,-1.3869;-5.5807,.7235,.2666;4.4321,-.2523,-1.1238;4.7063,1.4174,-.5869;.6642,-2.475,-.4958;-1.072,-2.7191,-.5227;5.917,-.1914,.9009;4.6604,.6747,1.8031;4.3892,-1.0042,1.2844; 1.3300793 0.2710858 0.2427956 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= 424 RedAO= T EigKep= 2.61D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 7.14D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.706315123602 -724.706315124 1 7.216396314682e+02 -3.724673439037e+03 1.260664442148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4101948412. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 90100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 17 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.40D-14 1.15D-09 XBig12= 2.16D+02 7.54D+00. AX will form 84 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 84 vectors produced by pass 1 Test12= 2.40D-14 1.15D-09 XBig12= 5.71D+01 1.16D+00. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 84 vectors produced by pass 2 Test12= 2.40D-14 1.15D-09 XBig12= 1.40D+00 9.80D-02. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 2.40D-14 1.15D-09 XBig12= 5.61D-03 9.25D-03. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 2.40D-14 1.15D-09 XBig12= 1.44D-05 3.23D-04. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 75 vectors produced by pass 5 Test12= 2.40D-14 1.15D-09 XBig12= 2.88D-08 1.42D-05. CalDSu: requested number of processors reduced to: 20 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. 32 vectors produced by pass 6 Test12= 2.40D-14 1.15D-09 XBig12= 3.99D-11 8.77D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.15D-09 XBig12= 6.20D-14 4.95D-08. 1 vectors produced by pass 8 Test12= 2.40D-14 1.15D-09 XBig12= 9.59D-17 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 531 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.219 -2.885 256.491 -12.994 -8.820 172.077 280.171 -6.313 289.048 -15.643 -8.998 182.738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23911.200S 2023-01-25T08:15:41.000 -19.17271 -19.12171 -14.35680 -14.31171 -10.31911 -10.27178 -10.22512 -10.22100 -10.20833 -10.20362 -10.18868 -10.18816 -10.18398 -10.18272 -10.18247 -10.15870 -1.11377 -1.02863 -0.96778 -0.91476 -0.87129 -0.81799 -0.77854 -0.76068 -0.75663 -0.68174 -0.64901 -0.61920 -0.61505 -0.58333 -0.57187 -0.53543 -0.52864 -0.51319 -0.48990 -0.47591 -0.46668 -0.46381 -0.45307 -0.43278 -0.42840 -0.41759 -0.39857 -0.38905 -0.38163 -0.37766 -0.37434 -0.36564 -0.36046 -0.35416 -0.34990 -0.34326 -0.31558 -0.29778 -0.27127 -0.26806 -0.24244 -0.06377 -0.02611 -0.01455 0.00127 0.00560 0.01237 0.02093 0.02421 0.02837 0.03198 0.03826 0.04351 0.04907 0.05278 0.05620 0.05912 0.06895 0.07462 0.07789 0.08331 0.08617 0.09372 0.09640 0.09718 0.10234 0.11119 0.11359 0.11802 0.12273 0.12563 0.13239 0.13889 0.14258 0.14416 0.14690 0.15009 0.16021 0.16132 0.16626 0.16765 0.17297 0.17790 0.17952 0.18883 0.19088 0.19227 0.19727 0.20255 0.20412 0.20507 0.21084 0.21713 0.21854 0.22073 0.22582 0.22740 0.23297 0.23691 0.23808 0.24195 0.24488 0.24969 0.25305 0.25366 0.26041 0.26377 0.26664 0.26956 0.27276 0.28263 0.28353 0.28660 0.29377 0.30043 0.30473 0.30845 0.31433 0.32328 0.32734 0.32802 0.33479 0.33671 0.34163 0.34530 0.35315 0.35822 0.36669 0.38247 0.38430 0.39217 0.41538 0.42193 0.43849 0.44619 0.45754 0.48801 0.49095 0.50161 0.51573 0.52423 0.53480 0.53740 0.53958 0.54616 0.55858 0.56608 0.57431 0.57500 0.59207 0.59926 0.61132 0.61486 0.61908 0.62106 0.63523 0.64074 0.64460 0.65794 0.66828 0.67648 0.68439 0.68716 0.68867 0.69294 0.70151 0.70543 0.70925 0.71548 0.72251 0.72480 0.74095 0.74294 0.74737 0.75724 0.77310 0.77929 0.78001 0.79799 0.80168 0.83163 0.83304 0.83814 0.85194 0.86420 0.87760 0.88251 0.88632 0.90049 0.90876 0.92398 0.92929 0.94051 0.94531 0.95208 0.95557 0.98338 0.99861 1.00057 1.01337 1.02045 1.03173 1.05400 1.06152 1.06974 1.07199 1.09380 1.10509 1.11581 1.12504 1.14796 1.15955 1.17071 1.18206 1.19131 1.21179 1.21663 1.24761 1.28202 1.29456 1.29888 1.31704 1.32676 1.33834 1.35196 1.39645 1.44356 1.44852 1.47098 1.47768 1.48627 1.50562 1.51017 1.52720 1.53069 1.53712 1.54452 1.55163 1.55961 1.57281 1.57613 1.58711 1.60151 1.60920 1.62694 1.64610 1.65446 1.65974 1.67223 1.67873 1.69330 1.70163 1.71928 1.72515 1.74924 1.74962 1.75898 1.77640 1.78125 1.79554 1.80656 1.82705 1.84392 1.85122 1.86903 1.88798 1.90809 1.91630 1.92782 1.93645 1.94129 1.95119 1.96060 1.96695 1.97436 1.98389 2.01569 2.02083 2.05259 2.05998 2.07282 2.08879 2.09856 2.10870 2.11033 2.13199 2.17251 2.20750 2.23917 2.26238 2.27847 2.30236 2.32908 2.34380 2.35308 2.39574 2.40716 2.42149 2.43374 2.45757 2.46603 2.48009 2.48781 2.49436 2.52902 2.58172 2.58932 2.59782 2.62490 2.62884 2.63560 2.65487 2.66938 2.67619 2.68922 2.70798 2.70897 2.71306 2.73099 2.74622 2.76469 2.77555 2.77730 2.80233 2.80587 2.83095 2.83966 2.85028 2.85203 2.86003 2.87933 2.88124 2.89086 2.89960 2.91887 2.92855 2.93422 2.97242 2.98391 3.00561 3.04119 3.05751 3.07651 3.09176 3.10444 3.11714 3.14712 3.18923 3.19200 3.19756 3.22036 3.23911 3.28539 3.31014 3.35095 3.35679 3.38115 3.44347 3.49730 3.52446 3.54584 3.61323 3.64692 3.66084 3.67212 3.81972 3.82597 3.85517 3.89381 3.94487 3.98568 4.00707 4.01143 4.03794 4.07929 4.13191 4.14818 4.15637 4.19284 4.24862 4.42197 4.63071 4.77835 4.84133 5.00298 5.02609 5.06377 5.27567 5.35576 5.66448 5.88447 23.59796 23.73919 23.86315 23.86562 23.92850 23.95298 23.97854 23.99641 24.07623 24.09102 24.18571 24.50030 35.66599 35.89299 49.90614 50.03042 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.104420 -0.417993 -0.416114 -0.366777 1.586325 -0.088847 -0.445215 -0.794043 0.993784 -0.218518 -0.273025 -0.231199 0.329679 -0.216272 -0.334602 -1.406950 0.174453 0.177926 0.171906 0.171711 0.172054 0.183940 0.187334 0.350372 0.333339 0.164640 0.158198 0.158315 -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 O O N N C C C C C C C C C C C C -0.104420 -0.417993 0.267597 -0.366777 1.586325 -0.088847 -0.270762 -0.616117 0.993784 -0.046613 -0.101313 -0.059145 0.329679 0.155002 0.146551 -1.406950 0.00000 -1.15034921e+00 -2.69640260e+00 -4.53494172e-01 2.89218622e+02 -2.88529434e+00 2.56490529e+02 -1.29940987e+01 -8.81967569e+00 1.72077269e+02 -9.6395 -8.0134 -0.0005 -0.0004 0.0004 8.4106 32.2960 54.3320 59.8281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2149 54.1092 59.8058 79.7271 90.2588 112.8655 148.2153 180.8841 190.4393 236.3054 260.4385 267.4307 343.4076 350.9850 391.2761 414.5309 458.8181 481.2931 511.5409 548.1578 559.5627 577.4129 628.9080 662.3541 676.2050 708.6954 713.1065 761.5173 786.0279 801.7380 802.6827 852.4968 864.5829 895.6295 955.9019 1003.1422 1007.2856 1012.7963 1020.1930 1048.4090 1092.7548 1107.4173 1109.3136 1165.8310 1181.4980 1185.4514 1207.9835 1258.8346 1265.9151 1320.2892 1321.7551 1359.7313 1391.9310 1410.2971 1442.1018 1465.2143 1466.8703 1476.3134 1494.3653 1501.1435 1529.8343 1604.1205 1620.4236 1638.7614 1642.3873 2245.2266 3035.4927 3081.6006 3102.9844 3108.9080 3140.1985 3173.4850 3180.3488 3187.3071 3194.7712 3200.4494 3498.3433 3651.4390 4.7063 3.3665 5.0675 5.4269 4.2687 6.0140 3.9689 5.4389 2.4902 1.6299 6.1073 5.1548 3.3731 4.3546 3.9888 2.8941 3.3856 1.1939 4.6358 8.7784 10.4703 5.8286 6.3722 4.7254 1.3869 3.1128 1.6400 3.5641 2.6820 3.3071 2.2276 2.1641 1.2429 2.7717 1.4002 1.3731 2.7910 6.1525 1.3110 2.3012 3.3262 1.9835 1.6519 2.6213 1.0996 1.7306 1.1374 4.6715 5.9488 2.4066 1.4711 1.4373 1.2624 1.3302 3.0087 2.2291 1.0712 1.0590 1.2054 2.5365 2.6978 2.1805 2.6554 5.5535 7.2537 12.6426 1.0352 1.0620 1.0996 1.1029 1.1096 1.0870 1.0889 1.0924 1.0953 1.0984 1.0512 1.1023 0.0029 0.0058 0.0107 0.0203 0.0205 0.0451 0.0514 0.1048 0.0532 0.0536 0.2441 0.2172 0.2344 0.3161 0.3598 0.2930 0.4199 0.1629 0.7147 1.5541 1.9316 1.1449 1.4849 1.2214 0.3736 0.9211 0.4914 1.2177 0.9763 1.2525 0.8456 0.9267 0.5474 1.3099 0.7538 0.8141 1.6685 3.7183 0.8039 1.4903 2.3402 1.4332 1.1977 2.0991 0.9044 1.4329 0.9779 4.3616 5.6168 2.4717 1.5142 1.5657 1.4410 1.5588 3.6866 2.8195 1.3580 1.3599 1.5860 3.3677 3.7201 3.3058 4.1080 8.7871 11.5282 37.5499 5.6197 5.9419 6.2379 6.2807 6.4464 6.4497 6.4891 6.5384 6.5867 6.6291 7.5800 8.6595 3.8951 1.3066 2.4432 4.4482 6.5913 2.8953 10.1307 1.3248 4.4732 4.8316 2.1380 3.1019 31.1811 11.6329 14.5191 3.7666 8.0403 324.6463 14.5522 2.8320 6.9985 2.3782 0.0725 18.1914 7.3315 1.6108 102.5384 3.1619 99.5553 11.5359 28.5670 2.3232 1.3701 28.2491 8.6741 1.0929 52.3711 7.4886 0.3064 9.0576 550.6732 28.6453 23.0782 158.5360 0.1040 98.4341 7.0410 1.8928 779.8658 36.3464 2.1319 3.0909 25.2139 15.9632 23.5893 123.8521 23.4379 2.5282 207.3133 486.4559 98.3312 534.1403 190.6179 44.2713 963.5338 426.7430 20.1246 27.6207 42.2472 22.3689 38.8022 0.0263 1.9804 13.0488 17.8469 7.7401 294.9896 287.0051 0.02 -0.00 0.02 0.01 0.02 -0.08 0.01 0.02 -0.13 -0.01 0.04 -0.19 0.01 0.00 -0.04 0.01 0.02 -0.11 0.09 0.01 0.05 -0.06 -0.02 -0.02 0.00 0.02 -0.13 0.10 0.01 0.15 -0.06 -0.03 0.08 0.02 -0.01 0.17 0.01 0.02 -0.07 0.02 -0.03 0.18 -0.14 -0.07 0.23 -0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -724.7063151 7.284E-9 1.654E-5 0.2200993 0.2351395 -724.4711756 -724.4702314 -724.5294627 15.2548763,-10.5093689,-4.7455074,4.6820249,0.0887271,-5.8632334 C01 [X(C12H12N2O2)] -1.1462192 -2.6880581 -0.5099729 -2.4446653 -0.545996 -0.1373187 -0.8642357 -1.1597836 -0.1096659 -0.0583194 -0.0644838 -0.4782384 -1.3521086 0.384764 0.1405611 0.5623105 -1.7821448 -0.3493862 0.1909472 -0.2974227 -0.6319343 -0.7056439 0.1878611 0.0507554 -0.5910555 -2.1782356 -0.2655806 -0.1226955 -0.2327923 -0.6332066 -0.5275397 0.1159953 0.0377289 0.0159437 -1.3717828 -0.2302861 -0.0076895 -0.2560827 -0.5528508 -0.3670963 0.1453148 0.0143722 0.0023333 -0.0939123 -0.0933141 0.0270269 -0.0610268 -0.009956 1.845468 0.4923207 0.0596415 1.1672461 2.4793464 0.3880693 0.1617535 0.3502882 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-0.000001065 0.000004016 -0.000000532 -0.000001110 -0.000002058 -0.000001963 0.000003620 -0.000007183 -0.000003545 0.000000522 -0.000001286 -0.000002415 -0.000005978 -0.000008270 -0.000006559 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; oldchk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/water/CONF1/opt- #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 440 A 424 A 424 672 440 57 57 1017.6754864121 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0247114589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.263633 0.000000 4.230312 2.719033 0.000000 3.322876 4.690319 4.781159 0.000000 4.848959 4.392266 2.389391 3.613955 0.000000 3.652326 2.910116 1.328855 3.503751 1.485798 0.000000 5.920237 5.278365 2.955341 4.592781 1.401030 2.495143 0.000000 5.271245 5.194511 3.512461 3.469615 1.400200 2.507586 2.423102 0.000000 2.335136 2.382117 2.398839 2.574620 2.518469 1.404333 3.626393 3.125091 0.000000 7.116413 6.631254 4.282678 5.284848 2.419321 3.775483 1.392770 2.792359 4.822352 0.000000 6.591650 6.564277 4.679414 4.357093 2.417862 3.782751 2.791127 1.392255 4.461140 2.416266 0.000000 7.407805 7.183924 4.992952 5.186776 2.793127 4.278696 2.415808 2.416403 5.162381 1.395058 1.395391 0.000000 1.347256 1.230507 2.902867 3.489565 3.870171 2.506084 4.894455 4.508318 1.457673 6.173866 5.874945 6.589405 0.000000 1.460489 2.711140 5.225094 4.693302 6.208195 4.904636 7.233337 6.683056 3.696960 8.483198 8.023670 8.833501 2.407098 0.000000 2.454980 3.245742 5.691051 5.371934 6.804219 5.490259 7.612851 7.492495 4.386604 8.897534 8.799206 9.430779 3.147802 1.515809 0.000000 2.637098 3.611050 3.668701 1.162159 2.881584 2.438281 3.970628 3.043446 1.412720 4.902533 4.195915 4.997869 2.458102 4.090873 4.799386 0.000000 5.996400 5.112993 2.798858 5.105917 2.157196 2.699024 1.083787 3.405438 3.835809 2.150920 3.874898 3.398034 4.902978 7.197648 7.385978 4.384204 0.000000 4.813381 4.959102 3.765793 3.185838 2.156171 2.719540 3.405111 1.083265 2.959261 3.875566 2.150137 3.398054 4.200728 6.190724 7.174697 2.790012 4.301121 0.000000 7.978916 7.398940 4.987320 6.184002 3.399827 4.640618 2.146870 3.876113 5.715036 1.083780 3.399798 2.154512 7.013411 9.311369 9.603491 5.824521 2.472179 4.959335 0.000000 7.136657 7.292335 5.582923 4.735429 3.398133 4.651277 3.874827 2.145907 5.170023 3.399589 1.083757 2.154612 6.543214 8.560242 9.445712 4.749212 4.958610 2.470830 4.297303 0.000000 8.440441 8.267601 6.049510 6.038515 3.877128 5.362685 3.397592 3.397876 6.223322 2.152718 2.152982 1.084003 7.658779 9.876707 10.472846 5.970217 4.292698 4.292319 2.482513 2.482511 0.000000 2.085899 2.459616 5.111080 5.371563 6.394192 5.010136 7.450785 6.878841 3.977879 8.737316 8.257573 9.094604 2.575734 1.090204 2.175557 4.631050 7.400907 6.347144 9.579215 8.791883 10.155849 0.000000 2.017360 3.701889 6.105870 4.814034 6.835946 5.639601 7.935817 7.131900 4.335488 9.114275 8.429666 9.335610 3.223623 1.089187 2.167688 4.437694 7.999871 6.529791 9.985100 8.855818 10.345603 1.775200 0.000000 3.895891 1.982817 1.014236 5.163009 3.329799 2.034062 3.921468 4.391929 2.610413 5.272651 5.626756 5.995960 2.558366 4.654912 5.054848 4.006340 3.642295 4.489836 5.941630 6.491381 7.057557 4.419573 5.612327 0.000000 5.236084 3.657923 1.010094 5.523951 2.530626 2.031954 2.741340 3.647810 3.308667 3.940119 4.608813 4.731645 3.910519 6.222817 6.662011 4.469122 2.530957 4.074352 4.538786 5.542352 5.727382 6.061493 7.106579 1.753403 0.000000 3.390687 4.046099 6.614274 6.386310 7.853148 6.505093 8.668871 8.528362 5.422139 9.968339 9.850557 10.504867 4.112827 2.140093 1.093628 5.847839 8.414687 8.165547 10.668748 10.476838 11.551445 2.511594 2.503566 5.895586 7.567154 0.000000 2.701254 3.919192 6.083381 5.037176 6.876358 5.700503 7.622701 7.532391 4.528056 8.835705 8.764080 9.352122 3.542518 2.159005 1.092726 4.658086 7.415355 7.263603 9.510878 9.398633 10.355813 3.078700 2.503178 5.583525 7.056063 1.772923 0.000000 2.758955 2.777634 5.084902 5.577499 6.440212 5.081065 7.116074 7.299259 4.190798 8.446709 8.604400 9.114720 2.969175 2.165145 1.091758 4.847397 6.761588 7.108274 9.082440 9.345819 10.169493 2.523310 3.076841 4.382717 6.002577 1.772577 1.778044 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.847,.7382,-.1979;2.3557,-1.4422,-.5563;-.2768,-2.1066,-.4094;.1656,2.5601,.532;-1.8739,-.3618,-.0712;-.4629,-.8059,-.2107;-2.7135,-1.0042,.8482;-2.3803,.6678,-.8737;.6001,.1073,-.1191;-4.0424,-.6065,.9732;-3.7137,1.0503,-.7547;-4.5447,.4188,.1715;1.9882,-.2937,-.3114;4.2756,.4561,-.3101;4.8376,-.0491,1.0039;.3449,1.4518,.2315;-2.323,-1.7974,1.475;-1.7391,1.1534,-1.5994;-4.6834,-1.0967,1.6966;-4.1032,1.8396,-1.3869;-5.5807,.7235,.2666;4.4321,-.2523,-1.1238;4.7063,1.4174,-.5869;.6642,-2.475,-.4958;-1.072,-2.7191,-.5227;5.917,-.1914,.9009;4.6604,.6747,1.8031;4.3892,-1.0042,1.2844; 1.3300793 0.2710858 0.2427956 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= 424 RedAO= T EigKep= 2.61D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 7.14D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.706315123591 -724.706315124 1 7.216396309030e+02 -3.724673442484e+03 1.260664446160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 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. PT396.100S 2023-01-25T08:16:00.000 -19.17271 -19.12171 -14.35680 -14.31171 -10.31911 -10.27178 -10.22512 -10.22100 -10.20833 -10.20362 -10.18868 -10.18816 -10.18398 -10.18272 -10.18247 -10.15870 -1.11377 -1.02863 -0.96778 -0.91476 -0.87129 -0.81799 -0.77854 -0.76068 -0.75663 -0.68174 -0.64901 -0.61920 -0.61505 -0.58333 -0.57187 -0.53543 -0.52864 -0.51319 -0.48990 -0.47591 -0.46668 -0.46381 -0.45307 -0.43278 -0.42840 -0.41759 -0.39857 -0.38905 -0.38163 -0.37766 -0.37434 -0.36564 -0.36046 -0.35416 -0.34990 -0.34326 -0.31558 -0.29778 -0.27127 -0.26806 -0.24244 -0.06377 -0.02611 -0.01455 0.00127 0.00560 0.01237 0.02093 0.02421 0.02837 0.03198 0.03826 0.04351 0.04907 0.05278 0.05620 0.05912 0.06895 0.07462 0.07789 0.08331 0.08617 0.09372 0.09640 0.09718 0.10234 0.11119 0.11359 0.11802 0.12273 0.12563 0.13239 0.13889 0.14258 0.14416 0.14690 0.15009 0.16021 0.16132 0.16626 0.16765 0.17297 0.17790 0.17952 0.18883 0.19088 0.19227 0.19727 0.20255 0.20412 0.20507 0.21084 0.21713 0.21854 0.22073 0.22582 0.22740 0.23297 0.23691 0.23808 0.24195 0.24488 0.24969 0.25305 0.25366 0.26041 0.26377 0.26664 0.26956 0.27276 0.28263 0.28353 0.28660 0.29377 0.30043 0.30473 0.30845 0.31433 0.32328 0.32734 0.32802 0.33479 0.33671 0.34163 0.34530 0.35315 0.35822 0.36669 0.38247 0.38430 0.39217 0.41538 0.42193 0.43849 0.44619 0.45754 0.48801 0.49095 0.50161 0.51573 0.52423 0.53480 0.53740 0.53958 0.54616 0.55858 0.56608 0.57431 0.57500 0.59207 0.59926 0.61132 0.61486 0.61908 0.62106 0.63523 0.64074 0.64460 0.65794 0.66828 0.67648 0.68439 0.68716 0.68867 0.69294 0.70151 0.70543 0.70925 0.71548 0.72251 0.72480 0.74095 0.74294 0.74737 0.75724 0.77310 0.77929 0.78001 0.79799 0.80168 0.83163 0.83304 0.83814 0.85194 0.86420 0.87760 0.88251 0.88632 0.90049 0.90876 0.92398 0.92929 0.94051 0.94531 0.95208 0.95557 0.98338 0.99861 1.00057 1.01337 1.02045 1.03173 1.05400 1.06152 1.06974 1.07199 1.09380 1.10509 1.11581 1.12504 1.14796 1.15955 1.17071 1.18206 1.19131 1.21179 1.21663 1.24761 1.28202 1.29456 1.29888 1.31704 1.32676 1.33834 1.35196 1.39645 1.44356 1.44852 1.47098 1.47768 1.48627 1.50562 1.51017 1.52720 1.53069 1.53712 1.54452 1.55163 1.55961 1.57281 1.57613 1.58711 1.60151 1.60920 1.62694 1.64610 1.65446 1.65974 1.67223 1.67873 1.69330 1.70163 1.71928 1.72515 1.74924 1.74962 1.75898 1.77640 1.78125 1.79554 1.80656 1.82705 1.84392 1.85122 1.86903 1.88798 1.90809 1.91630 1.92782 1.93645 1.94129 1.95119 1.96060 1.96695 1.97436 1.98389 2.01569 2.02083 2.05259 2.05998 2.07282 2.08879 2.09856 2.10870 2.11033 2.13199 2.17251 2.20750 2.23917 2.26238 2.27847 2.30236 2.32908 2.34380 2.35308 2.39574 2.40716 2.42149 2.43374 2.45757 2.46603 2.48009 2.48781 2.49436 2.52902 2.58172 2.58932 2.59782 2.62490 2.62884 2.63560 2.65487 2.66938 2.67619 2.68922 2.70798 2.70897 2.71306 2.73099 2.74622 2.76469 2.77555 2.77730 2.80233 2.80587 2.83095 2.83966 2.85028 2.85203 2.86003 2.87933 2.88124 2.89086 2.89960 2.91887 2.92855 2.93422 2.97242 2.98391 3.00561 3.04119 3.05751 3.07651 3.09176 3.10444 3.11714 3.14712 3.18923 3.19200 3.19756 3.22036 3.23911 3.28539 3.31014 3.35095 3.35679 3.38115 3.44347 3.49730 3.52446 3.54584 3.61323 3.64692 3.66084 3.67212 3.81972 3.82597 3.85517 3.89381 3.94487 3.98568 4.00707 4.01143 4.03794 4.07929 4.13191 4.14818 4.15637 4.19284 4.24862 4.42197 4.63071 4.77835 4.84133 5.00298 5.02609 5.06377 5.27567 5.35576 5.66448 5.88447 23.59796 23.73919 23.86315 23.86562 23.92850 23.95298 23.97854 23.99641 24.07623 24.09102 24.18571 24.50030 35.66599 35.89299 49.90614 50.03042 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.104421 -0.417993 -0.416114 -0.366778 1.586325 -0.088847 -0.445215 -0.794043 0.993784 -0.218518 -0.273025 -0.231199 0.329679 -0.216272 -0.334602 -1.406949 0.174453 0.177926 0.171906 0.171711 0.172054 0.183940 0.187334 0.350372 0.333339 0.164640 0.158198 0.158315 -0.00000 -2.9239 -6.8536 -1.1527 7.5398 -66.6027 -101.5571 -93.2203 6.2342 -0.1585 -7.7749 20.5240 -14.4304 -6.0936 6.2342 -0.1585 -7.7749 31.5365 -87.2180 -4.6602 -16.7811 23.5257 11.8757 4.5681 -6.0438 -15.9614 9.3576 -4000.7569 -932.3207 -342.4960 17.5812 -81.6127 32.4582 -26.4109 -12.6732 -16.0842 -955.0204 -853.2019 -200.9158 -67.6449 10.7506 9.2240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 APULGAR 2023-01-25T00:00:00.000 0 Wavefunction phenamacril CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-724.7063151 RMSD=9.320e-09 Dipole=-1.1462172,-2.6880604,-0.5099733 Quadrupole=15.2548591,-10.5093632,-4.7454959,4.6820273,0.0887292,-5.8632342 PG=C01 [X(C12H12N2O2)] 0 2.8721651239 0.729546953 -0.1542150261 0 2.3841745881 -1.4441053944 -0.5556335192 0 -0.2488344945 -2.1121283466 -0.4366755178 0 0.1856059241 2.5365203224 0.59328217 0 -1.848766479 -0.3745600109 -0.0757553397 0 -0.4367370349 -0.8154301738 -0.2150420203 0 -2.6934819305 -1.0342026178 0.826581422 0 -2.3509894725 0.6694825094 -0.8620807648 0 0.6251597602 0.0963632751 -0.1003285914 0 -4.0233191686 -0.6394186524 0.9510271545 0 -3.6852695619 1.0491077885 -0.7439480065 0 -4.5214110231 0.4002648701 0.1654394012 0 2.01466162 -0.3004383419 -0.2917504128 0 4.3015508771 0.4501852604 -0.2630385749 0 4.8560525433 -0.0789759739 1.0447044718 0 0.3671730705 1.4340733536 0.2735053399 0 -2.3062883114 -1.8386602282 1.441010228 0 -1.7057825 1.1685708106 -1.5748801023 0 -4.6683444695 -1.1431455556 1.6615069471 0 -4.0714427464 1.8498257297 -1.3638269445 0 -5.5580618996 0.7027021665 0.2600357634 0 4.4632933231 -0.2429828638 -1.0888119359 0 4.7333907903 1.4166395997 -0.5195711178 0 0.6928526728 -2.4785167152 -0.5241996718 0 -1.0429425151 -2.7228390069 -0.5659599594 0 5.9361441578 -0.2188824188 0.9454532863 0 4.6737695863 0.6299516405 1.8560276146 0 4.4064975508 -1.0392559929 1.3048918832 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; oldchk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/water/CONF1/opt- #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 440 A 424 A 424 672 440 57 57 1017.6754864121 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0247114589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.263633 0.000000 4.230312 2.719033 0.000000 3.322876 4.690319 4.781159 0.000000 4.848959 4.392266 2.389391 3.613955 0.000000 3.652326 2.910116 1.328855 3.503751 1.485798 0.000000 5.920237 5.278365 2.955341 4.592781 1.401030 2.495143 0.000000 5.271245 5.194511 3.512461 3.469615 1.400200 2.507586 2.423102 0.000000 2.335136 2.382117 2.398839 2.574620 2.518469 1.404333 3.626393 3.125091 0.000000 7.116413 6.631254 4.282678 5.284848 2.419321 3.775483 1.392770 2.792359 4.822352 0.000000 6.591650 6.564277 4.679414 4.357093 2.417862 3.782751 2.791127 1.392255 4.461140 2.416266 0.000000 7.407805 7.183924 4.992952 5.186776 2.793127 4.278696 2.415808 2.416403 5.162381 1.395058 1.395391 0.000000 1.347256 1.230507 2.902867 3.489565 3.870171 2.506084 4.894455 4.508318 1.457673 6.173866 5.874945 6.589405 0.000000 1.460489 2.711140 5.225094 4.693302 6.208195 4.904636 7.233337 6.683056 3.696960 8.483198 8.023670 8.833501 2.407098 0.000000 2.454980 3.245742 5.691051 5.371934 6.804219 5.490259 7.612851 7.492495 4.386604 8.897534 8.799206 9.430779 3.147802 1.515809 0.000000 2.637098 3.611050 3.668701 1.162159 2.881584 2.438281 3.970628 3.043446 1.412720 4.902533 4.195915 4.997869 2.458102 4.090873 4.799386 0.000000 5.996400 5.112993 2.798858 5.105917 2.157196 2.699024 1.083787 3.405438 3.835809 2.150920 3.874898 3.398034 4.902978 7.197648 7.385978 4.384204 0.000000 4.813381 4.959102 3.765793 3.185838 2.156171 2.719540 3.405111 1.083265 2.959261 3.875566 2.150137 3.398054 4.200728 6.190724 7.174697 2.790012 4.301121 0.000000 7.978916 7.398940 4.987320 6.184002 3.399827 4.640618 2.146870 3.876113 5.715036 1.083780 3.399798 2.154512 7.013411 9.311369 9.603491 5.824521 2.472179 4.959335 0.000000 7.136657 7.292335 5.582923 4.735429 3.398133 4.651277 3.874827 2.145907 5.170023 3.399589 1.083757 2.154612 6.543214 8.560242 9.445712 4.749212 4.958610 2.470830 4.297303 0.000000 8.440441 8.267601 6.049510 6.038515 3.877128 5.362685 3.397592 3.397876 6.223322 2.152718 2.152982 1.084003 7.658779 9.876707 10.472846 5.970217 4.292698 4.292319 2.482513 2.482511 0.000000 2.085899 2.459616 5.111080 5.371563 6.394192 5.010136 7.450785 6.878841 3.977879 8.737316 8.257573 9.094604 2.575734 1.090204 2.175557 4.631050 7.400907 6.347144 9.579215 8.791883 10.155849 0.000000 2.017360 3.701889 6.105870 4.814034 6.835946 5.639601 7.935817 7.131900 4.335488 9.114275 8.429666 9.335610 3.223623 1.089187 2.167688 4.437694 7.999871 6.529791 9.985100 8.855818 10.345603 1.775200 0.000000 3.895891 1.982817 1.014236 5.163009 3.329799 2.034062 3.921468 4.391929 2.610413 5.272651 5.626756 5.995960 2.558366 4.654912 5.054848 4.006340 3.642295 4.489836 5.941630 6.491381 7.057557 4.419573 5.612327 0.000000 5.236084 3.657923 1.010094 5.523951 2.530626 2.031954 2.741340 3.647810 3.308667 3.940119 4.608813 4.731645 3.910519 6.222817 6.662011 4.469122 2.530957 4.074352 4.538786 5.542352 5.727382 6.061493 7.106579 1.753403 0.000000 3.390687 4.046099 6.614274 6.386310 7.853148 6.505093 8.668871 8.528362 5.422139 9.968339 9.850557 10.504867 4.112827 2.140093 1.093628 5.847839 8.414687 8.165547 10.668748 10.476838 11.551445 2.511594 2.503566 5.895586 7.567154 0.000000 2.701254 3.919192 6.083381 5.037176 6.876358 5.700503 7.622701 7.532391 4.528056 8.835705 8.764080 9.352122 3.542518 2.159005 1.092726 4.658086 7.415355 7.263603 9.510878 9.398633 10.355813 3.078700 2.503178 5.583525 7.056063 1.772923 0.000000 2.758955 2.777634 5.084902 5.577499 6.440212 5.081065 7.116074 7.299259 4.190798 8.446709 8.604400 9.114720 2.969175 2.165145 1.091758 4.847397 6.761588 7.108274 9.082440 9.345819 10.169493 2.523310 3.076841 4.382717 6.002577 1.772577 1.778044 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.847,.7382,-.1979;2.3557,-1.4422,-.5563;-.2768,-2.1066,-.4094;.1656,2.5601,.532;-1.8739,-.3618,-.0712;-.4629,-.8059,-.2107;-2.7135,-1.0042,.8482;-2.3803,.6678,-.8737;.6001,.1073,-.1191;-4.0424,-.6065,.9732;-3.7137,1.0503,-.7547;-4.5447,.4188,.1715;1.9882,-.2937,-.3114;4.2756,.4561,-.3101;4.8376,-.0491,1.0039;.3449,1.4518,.2315;-2.323,-1.7974,1.475;-1.7391,1.1534,-1.5994;-4.6834,-1.0967,1.6966;-4.1032,1.8396,-1.3869;-5.5807,.7235,.2666;4.4321,-.2523,-1.1238;4.7063,1.4174,-.5869;.6642,-2.475,-.4958;-1.072,-2.7191,-.5227;5.917,-.1914,.9009;4.6604,.6747,1.8031;4.3892,-1.0042,1.2844; 1.3300793 0.2710858 0.2427956 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= 424 RedAO= T EigKep= 2.61D-06 NBF= 424 NBsUse= 423 1.00D-06 EigRej= 7.14D-07 NBFU= 423 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= 439 439 439 439 439 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.706315123592 -724.706315124 1 7.216396309030e+02 -3.724673442484e+03 1.260664446160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246330154 LenY= 4246136113 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 4.3363 285.92 0.3769 0.000 57 58 0.69530 -724.546957592 2 Singlet-A 4.7815 259.30 0.0150 0.000 55 58 -0.14709 55 59 0.18241 56 58 0.64267 57 59 -0.15238 3 Singlet-A 5.0016 247.89 0.1160 0.000 55 58 0.64078 56 58 0.16141 57 60 0.16696 4 Singlet-A 5.1599 240.29 0.0059 0.000 55 58 -0.11735 56 58 0.11268 57 59 0.66442 5 Singlet-A 5.2694 235.29 0.0012 0.000 54 58 0.66224 54 60 -0.16128 6 Singlet-A 5.5141 224.85 0.1172 0.000 55 58 -0.10834 56 59 0.11495 57 60 0.64686 57 63 0.10907 7 Singlet-A 5.7125 217.04 0.0207 0.000 57 59 -0.10574 57 60 -0.12558 57 61 -0.29362 57 62 0.22321 57 63 0.43579 57 64 -0.31504 8 Singlet-A 5.7387 216.05 0.0141 0.000 55 59 0.42796 55 60 -0.19603 56 58 -0.12908 56 59 0.23465 56 60 0.39657 9 Singlet-A 5.8806 210.83 0.0065 0.000 57 61 0.60607 57 62 0.25709 57 63 0.12120 57 64 -0.18536 10 Singlet-A 6.0647 204.44 0.1727 0.000 53 58 -0.14549 56 59 0.15259 57 61 -0.13110 57 62 0.53826 57 63 -0.29142 PT13945.900S 2023-01-25T08:25:45.000 -19.17271 -19.12171 -14.35680 -14.31171 -10.31911 -10.27178 -10.22512 -10.22100 -10.20833 -10.20362 -10.18868 -10.18816 -10.18398 -10.18272 -10.18247 -10.15870 -1.11377 -1.02863 -0.96778 -0.91476 -0.87129 -0.81799 -0.77854 -0.76068 -0.75663 -0.68174 -0.64901 -0.61920 -0.61505 -0.58333 -0.57187 -0.53543 -0.52864 -0.51319 -0.48990 -0.47591 -0.46668 -0.46381 -0.45307 -0.43278 -0.42840 -0.41759 -0.39857 -0.38905 -0.38163 -0.37766 -0.37434 -0.36564 -0.36046 -0.35416 -0.34990 -0.34326 -0.31558 -0.29778 -0.27127 -0.26806 -0.24244 -0.06377 -0.02611 -0.01455 0.00127 0.00560 0.01237 0.02093 0.02421 0.02837 0.03198 0.03826 0.04351 0.04907 0.05278 0.05620 0.05912 0.06895 0.07462 0.07789 0.08331 0.08617 0.09372 0.09640 0.09718 0.10234 0.11119 0.11359 0.11802 0.12273 0.12563 0.13239 0.13889 0.14258 0.14416 0.14690 0.15009 0.16021 0.16132 0.16626 0.16765 0.17297 0.17790 0.17952 0.18883 0.19088 0.19227 0.19727 0.20255 0.20412 0.20507 0.21084 0.21713 0.21854 0.22073 0.22582 0.22740 0.23297 0.23691 0.23808 0.24195 0.24488 0.24969 0.25305 0.25366 0.26041 0.26377 0.26664 0.26956 0.27276 0.28263 0.28353 0.28660 0.29377 0.30043 0.30473 0.30845 0.31433 0.32328 0.32734 0.32802 0.33479 0.33671 0.34163 0.34530 0.35315 0.35822 0.36669 0.38247 0.38430 0.39217 0.41538 0.42193 0.43849 0.44619 0.45754 0.48801 0.49095 0.50161 0.51573 0.52423 0.53480 0.53740 0.53958 0.54616 0.55858 0.56608 0.57431 0.57500 0.59207 0.59926 0.61132 0.61486 0.61908 0.62106 0.63523 0.64074 0.64460 0.65794 0.66828 0.67648 0.68439 0.68716 0.68867 0.69294 0.70151 0.70543 0.70925 0.71548 0.72251 0.72480 0.74095 0.74294 0.74737 0.75724 0.77310 0.77929 0.78001 0.79799 0.80168 0.83163 0.83304 0.83814 0.85194 0.86420 0.87760 0.88251 0.88632 0.90049 0.90876 0.92398 0.92929 0.94051 0.94531 0.95208 0.95557 0.98338 0.99861 1.00057 1.01337 1.02045 1.03173 1.05400 1.06152 1.06974 1.07199 1.09380 1.10509 1.11581 1.12504 1.14796 1.15955 1.17071 1.18206 1.19131 1.21179 1.21663 1.24761 1.28202 1.29456 1.29888 1.31704 1.32676 1.33834 1.35196 1.39645 1.44356 1.44852 1.47098 1.47768 1.48627 1.50562 1.51017 1.52720 1.53069 1.53712 1.54452 1.55163 1.55961 1.57281 1.57613 1.58711 1.60151 1.60920 1.62694 1.64610 1.65446 1.65974 1.67223 1.67873 1.69330 1.70163 1.71928 1.72515 1.74924 1.74962 1.75898 1.77640 1.78125 1.79554 1.80656 1.82705 1.84392 1.85122 1.86903 1.88798 1.90809 1.91630 1.92782 1.93645 1.94129 1.95119 1.96060 1.96695 1.97436 1.98389 2.01569 2.02083 2.05259 2.05998 2.07282 2.08879 2.09856 2.10870 2.11033 2.13199 2.17251 2.20750 2.23917 2.26238 2.27847 2.30236 2.32908 2.34380 2.35308 2.39574 2.40716 2.42149 2.43374 2.45757 2.46603 2.48009 2.48781 2.49436 2.52902 2.58172 2.58932 2.59782 2.62490 2.62884 2.63560 2.65487 2.66938 2.67619 2.68922 2.70798 2.70897 2.71306 2.73099 2.74622 2.76469 2.77555 2.77730 2.80233 2.80587 2.83095 2.83966 2.85028 2.85203 2.86003 2.87933 2.88124 2.89086 2.89960 2.91887 2.92855 2.93422 2.97242 2.98391 3.00561 3.04119 3.05751 3.07651 3.09176 3.10444 3.11714 3.14712 3.18923 3.19200 3.19756 3.22036 3.23911 3.28539 3.31014 3.35095 3.35679 3.38115 3.44347 3.49730 3.52446 3.54584 3.61323 3.64692 3.66084 3.67212 3.81972 3.82597 3.85517 3.89381 3.94487 3.98568 4.00707 4.01143 4.03794 4.07929 4.13191 4.14818 4.15637 4.19284 4.24862 4.42197 4.63071 4.77835 4.84133 5.00298 5.02609 5.06377 5.27567 5.35576 5.66448 5.88447 23.59796 23.73919 23.86315 23.86562 23.92850 23.95298 23.97854 23.99641 24.07623 24.09102 24.18571 24.50030 35.66599 35.89299 49.90614 50.03042 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.104421 -0.417993 -0.416114 -0.366778 1.586325 -0.088847 -0.445215 -0.794043 0.993784 -0.218518 -0.273025 -0.231199 0.329679 -0.216272 -0.334602 -1.406949 0.174453 0.177926 0.171906 0.171711 0.172054 0.183940 0.187334 0.350372 0.333339 0.164640 0.158198 0.158315 -0.00000 -2.9239 -6.8536 -1.1527 7.5398 -66.6027 -101.5571 -93.2203 6.2342 -0.1585 -7.7749 20.5240 -14.4304 -6.0936 6.2342 -0.1585 -7.7749 31.5365 -87.2180 -4.6602 -16.7811 23.5257 11.8757 4.5681 -6.0438 -15.9614 9.3576 -4000.7569 -932.3207 -342.4960 17.5812 -81.6127 32.4582 -26.4109 -12.6732 -16.0842 -955.0204 -853.2019 -200.9158 -67.6449 10.7506 9.2240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 APULGAR 2023-01-25T00:00:00.000 0 Electronic spectrum phenamacril CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-724.7063151 RMSD=9.147e-09 PG=C01 [X(C12H12N2O2)] 0 2.8721651239 0.729546953 -0.1542150261 0 2.3841745881 -1.4441053944 -0.5556335192 0 -0.2488344945 -2.1121283466 -0.4366755178 0 0.1856059241 2.5365203224 0.59328217 0 -1.848766479 -0.3745600109 -0.0757553397 0 -0.4367370349 -0.8154301738 -0.2150420203 0 -2.6934819305 -1.0342026178 0.826581422 0 -2.3509894725 0.6694825094 -0.8620807648 0 0.6251597602 0.0963632751 -0.1003285914 0 -4.0233191686 -0.6394186524 0.9510271545 0 -3.6852695619 1.0491077885 -0.7439480065 0 -4.5214110231 0.4002648701 0.1654394012 0 2.01466162 -0.3004383419 -0.2917504128 0 4.3015508771 0.4501852604 -0.2630385749 0 4.8560525433 -0.0789759739 1.0447044718 0 0.3671730705 1.4340733536 0.2735053399 0 -2.3062883114 -1.8386602282 1.441010228 0 -1.7057825 1.1685708106 -1.5748801023 0 -4.6683444695 -1.1431455556 1.6615069471 0 -4.0714427464 1.8498257297 -1.3638269445 0 -5.5580618996 0.7027021665 0.2600357634 0 4.4632933231 -0.2429828638 -1.0888119359 0 4.7333907903 1.4166395997 -0.5195711178 0 0.6928526728 -2.4785167152 -0.5241996718 0 -1.0429425151 -2.7228390069 -0.5659599594 0 5.9361441578 -0.2188824188 0.9454532863 0 4.6737695863 0.6299516405 1.8560276146 0 4.4064975508 -1.0392559929 1.3048918832 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H12N2O2)] 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8722,.7295,-.1542;2.3842,-1.4441,-.5556;-.2488,-2.1121,-.4367;.1856,2.5365,.5933;-1.8488,-.3746,-.0758;-.4367,-.8154,-.215;-2.6935,-1.0342,.8266;-2.351,.6695,-.8621;.6252,.0964,-.1003;-4.0233,-.6394,.951;-3.6853,1.0491,-.7439;-4.5214,.4003,.1654;2.0147,-.3004,-.2918;4.3016,.4502,-.263;4.8561,-.079,1.0447;.3672,1.4341,.2735;-2.3063,-1.8387,1.441;-1.7058,1.1686,-1.5749;-4.6683,-1.1431,1.6615;-4.0714,1.8498,-1.3638;-5.5581,.7027,.26;4.4633,-.243,-1.0888;4.7334,1.4166,-.5196;.6929,-2.4785,-.5242;-1.0429,-2.7228,-.566;5.9361,-.2189,.9455;4.6738,.63,1.856;4.4065,-1.0393,1.3049; oldchk=/home/apulgar/almacen/pesticidas/B/phenamacril/gaussian/water/CONF1/opt- #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 phenamacril CONF1 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 828 A 732 A 732 1060 828 57 57 1017.6754864121 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0247114589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.263633 0.000000 4.230312 2.719033 0.000000 3.322876 4.690319 4.781159 0.000000 4.848959 4.392266 2.389391 3.613955 0.000000 3.652326 2.910116 1.328855 3.503751 1.485798 0.000000 5.920237 5.278365 2.955341 4.592781 1.401030 2.495143 0.000000 5.271245 5.194511 3.512461 3.469615 1.400200 2.507586 2.423102 0.000000 2.335136 2.382117 2.398839 2.574620 2.518469 1.404333 3.626393 3.125091 0.000000 7.116413 6.631254 4.282678 5.284848 2.419321 3.775483 1.392770 2.792359 4.822352 0.000000 6.591650 6.564277 4.679414 4.357093 2.417862 3.782751 2.791127 1.392255 4.461140 2.416266 0.000000 7.407805 7.183924 4.992952 5.186776 2.793127 4.278696 2.415808 2.416403 5.162381 1.395058 1.395391 0.000000 1.347256 1.230507 2.902867 3.489565 3.870171 2.506084 4.894455 4.508318 1.457673 6.173866 5.874945 6.589405 0.000000 1.460489 2.711140 5.225094 4.693302 6.208195 4.904636 7.233337 6.683056 3.696960 8.483198 8.023670 8.833501 2.407098 0.000000 2.454980 3.245742 5.691051 5.371934 6.804219 5.490259 7.612851 7.492495 4.386604 8.897534 8.799206 9.430779 3.147802 1.515809 0.000000 2.637098 3.611050 3.668701 1.162159 2.881584 2.438281 3.970628 3.043446 1.412720 4.902533 4.195915 4.997869 2.458102 4.090873 4.799386 0.000000 5.996400 5.112993 2.798858 5.105917 2.157196 2.699024 1.083787 3.405438 3.835809 2.150920 3.874898 3.398034 4.902978 7.197648 7.385978 4.384204 0.000000 4.813381 4.959102 3.765793 3.185838 2.156171 2.719540 3.405111 1.083265 2.959261 3.875566 2.150137 3.398054 4.200728 6.190724 7.174697 2.790012 4.301121 0.000000 7.978916 7.398940 4.987320 6.184002 3.399827 4.640618 2.146870 3.876113 5.715036 1.083780 3.399798 2.154512 7.013411 9.311369 9.603491 5.824521 2.472179 4.959335 0.000000 7.136657 7.292335 5.582923 4.735429 3.398133 4.651277 3.874827 2.145907 5.170023 3.399589 1.083757 2.154612 6.543214 8.560242 9.445712 4.749212 4.958610 2.470830 4.297303 0.000000 8.440441 8.267601 6.049510 6.038515 3.877128 5.362685 3.397592 3.397876 6.223322 2.152718 2.152982 1.084003 7.658779 9.876707 10.472846 5.970217 4.292698 4.292319 2.482513 2.482511 0.000000 2.085899 2.459616 5.111080 5.371563 6.394192 5.010136 7.450785 6.878841 3.977879 8.737316 8.257573 9.094604 2.575734 1.090204 2.175557 4.631050 7.400907 6.347144 9.579215 8.791883 10.155849 0.000000 2.017360 3.701889 6.105870 4.814034 6.835946 5.639601 7.935817 7.131900 4.335488 9.114275 8.429666 9.335610 3.223623 1.089187 2.167688 4.437694 7.999871 6.529791 9.985100 8.855818 10.345603 1.775200 0.000000 3.895891 1.982817 1.014236 5.163009 3.329799 2.034062 3.921468 4.391929 2.610413 5.272651 5.626756 5.995960 2.558366 4.654912 5.054848 4.006340 3.642295 4.489836 5.941630 6.491381 7.057557 4.419573 5.612327 0.000000 5.236084 3.657923 1.010094 5.523951 2.530626 2.031954 2.741340 3.647810 3.308667 3.940119 4.608813 4.731645 3.910519 6.222817 6.662011 4.469122 2.530957 4.074352 4.538786 5.542352 5.727382 6.061493 7.106579 1.753403 0.000000 3.390687 4.046099 6.614274 6.386310 7.853148 6.505093 8.668871 8.528362 5.422139 9.968339 9.850557 10.504867 4.112827 2.140093 1.093628 5.847839 8.414687 8.165547 10.668748 10.476838 11.551445 2.511594 2.503566 5.895586 7.567154 0.000000 2.701254 3.919192 6.083381 5.037176 6.876358 5.700503 7.622701 7.532391 4.528056 8.835705 8.764080 9.352122 3.542518 2.159005 1.092726 4.658086 7.415355 7.263603 9.510878 9.398633 10.355813 3.078700 2.503178 5.583525 7.056063 1.772923 0.000000 2.758955 2.777634 5.084902 5.577499 6.440212 5.081065 7.116074 7.299259 4.190798 8.446709 8.604400 9.114720 2.969175 2.165145 1.091758 4.847397 6.761588 7.108274 9.082440 9.345819 10.169493 2.523310 3.076841 4.382717 6.002577 1.772577 1.778044 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;3;4;1;2;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.847,.7382,-.1979;2.3557,-1.4422,-.5563;-.2768,-2.1066,-.4094;.1656,2.5601,.532;-1.8739,-.3618,-.0712;-.4629,-.8059,-.2107;-2.7135,-1.0042,.8482;-2.3803,.6678,-.8737;.6001,.1073,-.1191;-4.0424,-.6065,.9732;-3.7137,1.0503,-.7547;-4.5447,.4188,.1715;1.9882,-.2937,-.3114;4.2756,.4561,-.3101;4.8376,-.0491,1.0039;.3449,1.4518,.2315;-2.323,-1.7974,1.475;-1.7391,1.1534,-1.5994;-4.6834,-1.0967,1.6966;-4.1032,1.8396,-1.3869;-5.5807,.7235,.2666;4.4321,-.2523,-1.1238;4.7063,1.4174,-.5869;.6642,-2.475,-.4958;-1.072,-2.7191,-.5227;5.917,-.1914,.9009;4.6604,.6747,1.8031;4.3892,-1.0042,1.2844; 1.3300793 0.2710858 0.2427956 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= 732 RedAO= T EigKep= 1.46D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 4.85D-07 NBFU= 731 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= 818 817 817 818 818 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -724.710142039310 -724.755439591069 -0.045297551759 -724.755481224323 -0.000041633254 -724.755625543359 -0.000144319036 -724.755652150155 -0.000026606796 -724.755656829091 -0.000004678936 -724.755657166790 -0.000000337699 -724.755657190490 -0.000000023699 -724.755657194357 -0.000000003867 -724.755657194593 -0.000000000236 -724.755657194634 -0.000000000042 -724.755657194693 -0.000000000059 -724.755657195 12 7.214072306427e+02 -3.724706808558e+03 1.260880870423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245334178 LenY= 4244647766 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. PT13034.400S 2023-01-25T08:34:50.000 -19.17185 -19.11979 -14.35504 -14.30938 -10.31551 -10.26967 -10.22321 -10.21941 -10.20636 -10.20209 -10.18718 -10.18665 -10.18252 -10.18129 -10.18104 -10.15732 -1.10964 -1.02474 -0.96513 -0.91095 -0.86933 -0.81558 -0.77669 -0.75905 -0.75495 -0.67988 -0.64712 -0.61774 -0.61298 -0.58169 -0.57011 -0.53344 -0.52678 -0.51132 -0.48839 -0.47458 -0.46508 -0.46232 -0.45174 -0.43146 -0.42674 -0.41670 -0.39785 -0.38836 -0.38045 -0.37692 -0.37343 -0.36466 -0.35919 -0.35289 -0.34868 -0.34240 -0.31480 -0.29628 -0.27082 -0.26770 -0.24170 -0.06318 -0.02624 -0.01410 0.00038 0.00642 0.01208 0.02059 0.02282 0.02730 0.03053 0.03679 0.04195 0.04765 0.05126 0.05419 0.05712 0.06739 0.07301 0.07673 0.08132 0.08462 0.09210 0.09440 0.09555 0.10063 0.10996 0.11217 0.11555 0.12053 0.12319 0.13029 0.13633 0.13998 0.14156 0.14522 0.14778 0.15631 0.15723 0.16332 0.16425 0.16864 0.17432 0.17610 0.18395 0.18504 0.18852 0.19200 0.19667 0.19846 0.20188 0.20265 0.20852 0.21102 0.21509 0.21843 0.21987 0.22491 0.22831 0.23169 0.23400 0.23633 0.24311 0.24664 0.24767 0.25261 0.25636 0.25874 0.26362 0.26541 0.26935 0.27209 0.27873 0.28351 0.29153 0.29317 0.29746 0.30107 0.31093 0.31304 0.31625 0.31920 0.32306 0.32476 0.33237 0.33497 0.33900 0.34078 0.34433 0.35243 0.35725 0.36189 0.37437 0.38073 0.38670 0.39524 0.40350 0.40786 0.41201 0.41553 0.42097 0.42824 0.44157 0.44321 0.45240 0.45733 0.46137 0.46408 0.47076 0.47590 0.48165 0.48834 0.49105 0.49366 0.49843 0.50575 0.51533 0.52181 0.53119 0.53649 0.54023 0.54531 0.55223 0.55718 0.55945 0.56259 0.56867 0.57297 0.57666 0.58433 0.58703 0.59139 0.59349 0.59865 0.60195 0.60645 0.61237 0.61867 0.62082 0.62273 0.63032 0.64103 0.64245 0.65156 0.65313 0.65803 0.66350 0.67042 0.67613 0.67819 0.68453 0.68948 0.69511 0.70488 0.71146 0.71364 0.71486 0.72669 0.73295 0.73573 0.74444 0.75126 0.76366 0.76539 0.77510 0.78183 0.78382 0.79574 0.79930 0.80231 0.80938 0.81698 0.82672 0.82991 0.83247 0.84432 0.85377 0.85893 0.86478 0.87342 0.87538 0.87978 0.89381 0.90181 0.90978 0.91651 0.92811 0.93269 0.93931 0.95183 0.95917 0.97791 0.98476 0.99119 1.00149 1.01074 1.02561 1.02784 1.03275 1.04768 1.05141 1.05839 1.06077 1.06899 1.07389 1.08540 1.08911 1.09620 1.11203 1.11814 1.11956 1.12230 1.13073 1.14266 1.15072 1.15761 1.16272 1.16792 1.17093 1.17678 1.18344 1.18982 1.20381 1.20687 1.21468 1.21635 1.22027 1.22672 1.23339 1.24050 1.24645 1.25374 1.26120 1.26581 1.26816 1.27902 1.28428 1.28975 1.29896 1.30913 1.31112 1.31480 1.32461 1.33180 1.33390 1.33995 1.34705 1.35078 1.35748 1.36228 1.36938 1.37626 1.38701 1.38986 1.39429 1.40619 1.40975 1.41726 1.41873 1.42168 1.43302 1.44178 1.46227 1.47001 1.47526 1.47924 1.48327 1.49452 1.49979 1.50683 1.51041 1.51925 1.52212 1.52997 1.55345 1.55763 1.57705 1.58218 1.58632 1.60797 1.61418 1.63112 1.63375 1.64184 1.64860 1.65928 1.66638 1.68420 1.69403 1.70270 1.72320 1.73180 1.74560 1.75435 1.76926 1.78329 1.79491 1.81295 1.82925 1.84686 1.86506 1.87073 1.89183 1.90300 1.91372 1.92331 1.93694 1.94926 1.96101 1.97575 1.98059 2.00080 2.01179 2.01752 2.02951 2.03673 2.04301 2.06776 2.07037 2.08359 2.08915 2.09961 2.12162 2.13195 2.13917 2.14854 2.18028 2.18789 2.21776 2.22609 2.24578 2.25246 2.26089 2.29400 2.31832 2.32145 2.34792 2.35893 2.39452 2.40606 2.40863 2.42583 2.45796 2.46714 2.47873 2.48889 2.51052 2.52566 2.53786 2.54509 2.58394 2.62577 2.64397 2.65025 2.66481 2.68726 2.70553 2.71093 2.73115 2.74433 2.76804 2.77548 2.78494 2.78968 2.80196 2.80441 2.81448 2.83196 2.83815 2.85401 2.85970 2.86597 2.88036 2.88692 2.89288 2.89768 2.91272 2.91462 2.92083 2.92669 2.93155 2.94701 2.95829 2.97115 2.98624 2.99249 2.99786 3.01248 3.01608 3.03615 3.04022 3.06423 3.06859 3.07451 3.08793 3.09466 3.11644 3.12103 3.12439 3.13708 3.14857 3.16306 3.17315 3.19111 3.20181 3.20764 3.21348 3.22389 3.24108 3.25045 3.25230 3.26167 3.26389 3.27945 3.28062 3.29007 3.30229 3.31929 3.32325 3.33266 3.35846 3.36100 3.36888 3.37909 3.39626 3.40156 3.41715 3.42634 3.43931 3.46255 3.47642 3.48598 3.49646 3.51580 3.52437 3.55023 3.56081 3.56863 3.57743 3.59460 3.59517 3.61592 3.61930 3.64094 3.64643 3.66449 3.67159 3.67841 3.68806 3.69436 3.70443 3.71477 3.72063 3.72493 3.75487 3.77241 3.78539 3.79244 3.80905 3.81535 3.83922 3.84764 3.86026 3.87817 3.89211 3.92633 3.94417 3.96757 3.99918 4.00766 4.05332 4.06787 4.07567 4.09653 4.10213 4.14171 4.15695 4.16862 4.17470 4.18258 4.19964 4.20731 4.21950 4.23967 4.25079 4.28063 4.29431 4.30544 4.31085 4.32016 4.32913 4.33108 4.33486 4.34358 4.34940 4.35644 4.37348 4.38586 4.40302 4.40808 4.42650 4.43422 4.45877 4.46473 4.47584 4.47760 4.48303 4.50779 4.52162 4.52526 4.53437 4.54544 4.56510 4.56829 4.58262 4.59321 4.61141 4.62746 4.64266 4.66789 4.67734 4.69774 4.70529 4.72184 4.73360 4.75412 4.78097 4.80322 4.83072 4.84626 4.85389 4.90512 4.98096 5.02292 5.04348 5.07972 5.12876 5.15254 5.19441 5.20966 5.27095 5.28882 5.30279 5.33564 5.36093 5.39383 5.42104 5.46874 5.50144 5.55434 5.55919 5.62190 5.63910 5.71299 5.76359 5.77593 5.78643 5.80947 5.82068 5.83378 5.84757 5.88608 5.94166 5.95398 5.95986 6.00567 6.02888 6.11515 6.21285 6.23103 6.29655 6.30759 6.37361 6.40427 6.56330 6.62727 6.64080 7.03812 7.05059 7.07941 7.08793 7.09224 7.14567 7.16259 7.17238 7.18088 7.19975 7.21347 7.22543 7.23525 7.26434 7.29562 7.31622 7.34497 7.36523 7.38899 7.39628 7.40226 7.40886 7.44581 7.45422 7.45666 7.48774 7.50000 7.53150 7.55813 7.58844 7.63615 7.66096 7.67137 7.70160 7.70612 7.73732 7.74448 7.86425 7.89460 7.89681 7.90690 7.95353 7.96896 7.97484 7.98061 8.03342 8.07191 8.09383 8.18830 8.24197 8.26073 8.27487 8.30322 8.36053 8.40854 8.43749 8.46518 8.48658 8.52879 8.74206 8.86714 9.38214 10.22374 10.24055 10.25987 10.52309 10.77493 10.88326 10.94274 11.10655 11.19991 11.25100 14.39752 14.42052 14.46753 14.53270 14.56533 14.66116 14.78602 14.95257 15.08670 15.20317 24.00921 24.26504 24.50092 24.83326 24.93630 24.99813 25.10464 25.32895 25.35775 25.40195 25.49783 25.79036 36.17768 37.04385 50.22782 50.46287 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.620245 -0.823997 -0.957435 -1.210660 1.275415 0.720671 -0.583454 -0.424254 0.542625 -0.153655 -0.267654 -0.408237 0.693282 0.062580 -0.426029 0.333295 0.165604 0.176665 0.158223 0.158855 0.158202 0.179812 0.163985 0.309317 0.284894 0.162362 0.158266 0.171567 -0.00000 -2.8855 -6.8191 -1.1613 7.4950 -66.8905 -101.3585 -92.9689 6.3455 -0.1267 -7.6613 20.1821 -14.2858 -5.8963 6.3455 -0.1267 -7.6613 31.2248 -87.0786 -4.8485 -16.1363 23.4403 11.5211 4.7282 -6.1029 -15.9758 8.9934 -4016.1128 -931.2798 -341.9409 20.0267 -79.7898 32.2600 -25.9140 -12.8244 -15.7220 -953.3029 -852.6295 -200.9922 -65.8585 10.2965 9.1602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 APULGAR 2023-01-25T00:00:00.000 0 Single Point phenamacril CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-724.7556572 RMSD=3.855e-09 Dipole=-1.1311158,-2.674415,-0.513022 Quadrupole=15.0003059,-10.404922,-4.5953838,4.7636867,0.1114891,-5.7790391 PG=C01 [X(C12H12N2O2)] 0 2.8721651239 0.729546953 -0.1542150261 0 2.3841745881 -1.4441053944 -0.5556335192 0 -0.2488344945 -2.1121283466 -0.4366755178 0 0.1856059241 2.5365203224 0.59328217 0 -1.848766479 -0.3745600109 -0.0757553397 0 -0.4367370349 -0.8154301738 -0.2150420203 0 -2.6934819305 -1.0342026178 0.826581422 0 -2.3509894725 0.6694825094 -0.8620807648 0 0.6251597602 0.0963632751 -0.1003285914 0 -4.0233191686 -0.6394186524 0.9510271545 0 -3.6852695619 1.0491077885 -0.7439480065 0 -4.5214110231 0.4002648701 0.1654394012 0 2.01466162 -0.3004383419 -0.2917504128 0 4.3015508771 0.4501852604 -0.2630385749 0 4.8560525433 -0.0789759739 1.0447044718 0 0.3671730705 1.4340733536 0.2735053399 0 -2.3062883114 -1.8386602282 1.441010228 0 -1.7057825 1.1685708106 -1.5748801023 0 -4.6683444695 -1.1431455556 1.6615069471 0 -4.0714427464 1.8498257297 -1.3638269445 0 -5.5580618996 0.7027021665 0.2600357634 0 4.4632933231 -0.2429828638 -1.0888119359 0 4.7333907903 1.4166395997 -0.5195711178 0 0.6928526728 -2.4785167152 -0.5241996718 0 -1.0429425151 -2.7228390069 -0.5659599594 0 5.9361441578 -0.2188824188 0.9454532863 0 4.6737695863 0.6299516405 1.8560276146 0 4.4064975508 -1.0392559929 1.3048918832