Gaussian 16 GINC-FUENTE APULGAR Optimization propamocarb CONF399 water EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0261,.4571,-.5618;-.8327,1.1563,1.218;3.1859,-1.3515,.0208;-.0704,1.4237,-.9111;2.3506,.8731,-.7517;2.2462,-.2641,.2521;1.2523,1.9161,-.5897;2.9258,-2.4167,.9694;4.5591,-.9073,.16;-3.0771,.0057,.2993;-4.1367,-.6478,-.5598;-.9557,1.019,.0116;-5.2926,-1.1431,.2959;3.3039,1.3954,-.6435;2.323,.479,-1.7716;1.2433,-.6954,.2048;2.3576,.1496,1.2698;1.2426,2.3085,.4264;1.4657,2.7616,-1.244;-.2473,1.1795,-1.8742;1.9016,-2.7762,.8633;3.0632,-2.1096,2.0174;3.5917,-3.2601,.7832;4.7728,-.4596,1.1431;4.8171,-.1736,-.6026;5.2357,-1.7526,.0293;-3.4991,.8516,.8486;-2.6859,-.709,1.0279;-4.5048,.0669,-1.2997;-3.6995,-1.4841,-1.1106;-6.0574,-1.6165,-.3191;-4.9599,-1.8783,1.0304;-5.7671,-.3241,.8388; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4607001/Gau-19633.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4607001/" chk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF399/o #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 propamocarb CONF399 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4318 1.338 1.2203 1.4557 1.4498 1.45 1.4476 1.3412 1.0091 1.5205 1.5233 1.0924 1.0937 1.0927 1.1042 1.0892 1.0902 1.0907 1.1007 1.0906 1.1012 1.0893 1.0906 1.5126 1.0933 1.093 1.5211 1.0926 1.0927 1.0896 1.0912 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 117.5086 109.213 111.5493 109.3975 123.5722 117.0248 117.8966 113.1034 110.622 110.145 106.9333 109.1297 106.6573 114.1723 106.9029 111.1701 109.2493 108.743 106.2854 113.7181 108.7562 108.0215 110.6291 109.0321 106.3954 110.3028 113.3072 110.3049 107.5617 107.5705 107.5772 113.207 111.3127 109.7941 107.7649 107.5664 106.9311 107.9914 109.9704 110.1439 110.4348 110.2953 108.0107 110.703 109.7608 109.6686 109.7528 109.7853 107.0995 123.4716 111.0924 125.4242 110.9357 111.4904 111.4646 107.5307 107.5584 107.6658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -177.2598 62.1705 -56.7572 0.3817 -178.4271 -175.6458 -54.7102 60.883 63.3058 -175.7586 -60.1654 58.8034 -61.8401 177.495 -178.8473 60.5093 -60.1557 57.0407 -64.5341 177.2599 -63.9001 174.5251 56.3191 99.0548 -24.6968 -139.781 -66.6221 169.6263 54.5421 -172.1152 9.1042 -6.5545 174.6649 173.1507 53.527 -62.0773 -66.9239 173.4524 57.8481 50.7394 -68.8844 175.5114 -67.0445 55.6843 172.3576 170.94 -66.3312 50.3421 55.9313 178.6601 -64.6666 -179.5845 -58.2743 59.1255 -59.3058 62.0044 179.4042 60.0077 -178.682 -61.2823 -179.8816 -60.0646 60.2835 58.8034 178.6205 -61.0314 -58.6606 61.1565 -178.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 419 A 406 A 628 419 841.0449652990 33 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= 406 RedAO= T EigKep= 1.36D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00254 0.00474 0.00488 0.00596 0.00675 0.00985 0.01030 0.01144 0.01254 0.02348 0.02501 0.03321 0.03652 0.03839 0.04302 0.04642 0.04951 0.05018 0.05280 0.05462 0.05571 0.05575 0.05622 0.05677 0.07286 0.07298 0.07515 0.07552 0.07950 0.08114 0.08488 0.09750 0.09858 0.11293 0.12044 0.12260 0.13114 0.13130 0.13608 0.15018 0.15490 0.15985 0.16000 0.16001 0.16001 0.16009 0.16019 0.16040 0.16249 0.16699 0.18558 0.21758 0.21884 0.22141 0.22391 0.23663 0.24748 0.24948 0.25572 0.25647 0.29999 0.30590 0.30922 0.31591 0.33281 0.33498 0.33624 0.34157 0.34437 0.34471 0.34508 0.34523 0.34618 0.34638 0.34656 0.34678 0.34734 0.34744 0.34782 0.34851 0.34951 0.35029 0.35665 0.37226 0.38197 0.38475 0.40031 0.42418 0.46165 0.54588 0.60200 0.91358 -6.63265842e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.74794 2.56302 2.32447 2.78358 2.77175 2.77219 2.76534 2.54972 1.91168 2.88706 2.89494 2.06678 2.07054 2.06535 2.08874 2.06049 2.06250 2.06405 2.08613 2.06405 2.08663 2.06034 2.06362 2.86553 2.06507 2.06480 2.89168 2.06850 2.06849 2.06507 2.06811 2.06808 2.03642 1.90211 1.93889 1.90368 2.14474 2.04950 2.03064 1.96938 1.93163 1.91648 1.86896 1.90413 1.87005 1.99501 1.86700 1.92590 1.90499 1.90375 1.86227 1.98227 1.87991 1.87898 1.93291 1.91092 1.87506 1.92201 1.95954 1.91982 1.88632 1.88917 1.88514 1.95588 1.93676 1.91348 1.88872 1.88644 1.88028 1.87634 1.89933 1.89888 1.94515 1.94448 1.89862 1.93919 1.90316 1.90228 1.92238 1.92225 1.87322 2.15040 1.94056 2.19196 1.93307 1.94036 1.94059 1.88240 1.88233 1.88270 -3.13377 1.04039 -1.02580 0.01695 -3.10078 -3.01133 -0.90055 1.11873 1.17394 -2.99847 -0.97918 1.04472 -1.05801 3.12544 -3.11897 1.06148 -1.03825 0.99663 -1.11698 3.09130 -1.10036 3.06922 0.99432 1.64968 -0.49763 -2.51481 -1.11814 3.01773 1.00055 -2.93586 0.23027 -0.16431 3.00183 3.06359 0.97398 -1.05458 -1.12566 3.06792 1.03935 0.93535 -1.15426 3.10037 -1.14158 0.97636 3.04086 3.01199 -1.15326 0.91124 0.99360 3.11154 -1.10715 3.13916 -1.02196 1.01785 -1.06409 1.05797 3.09779 1.06016 -3.10096 -1.06114 -3.14060 -1.04804 1.04995 1.03179 3.12435 -1.06085 -1.03101 1.06155 -3.12365 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00000 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-0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00014 0.00006 -0.00009 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00006 -0.00002 -0.00001 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00019 0.00005 -0.00005 0.00002 0.00001 0.00005 0.00001 -0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00009 0.00003 0.00013 -0.00005 0.00006 -0.00008 0.00001 0.00001 0.00002 -0.00000 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00009 0.00004 -0.00005 -0.00007 -0.00000 0.00001 0.00005 -0.00003 0.00006 0.00006 -0.00005 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00002 0.00015 0.00016 0.00016 -0.00065 -0.00065 -0.00025 -0.00022 -0.00023 -0.00030 -0.00028 -0.00029 -0.00009 -0.00010 -0.00015 -0.00005 -0.00006 -0.00011 -0.00060 -0.00066 -0.00057 -0.00065 -0.00071 -0.00061 0.00043 0.00052 0.00054 0.00083 0.00092 0.00093 -0.00011 -0.00011 -0.00056 -0.00055 -0.00008 -0.00013 -0.00009 -0.00002 -0.00008 -0.00004 -0.00007 -0.00013 -0.00009 0.00014 0.00008 -0.00001 0.00010 0.00005 -0.00005 0.00013 0.00008 -0.00002 -0.00009 -0.00013 -0.00007 -0.00012 -0.00016 -0.00010 -0.00005 -0.00008 -0.00003 -0.00007 -0.00008 -0.00007 -0.00010 -0.00011 -0.00009 -0.00004 -0.00005 -0.00003 2.74808 2.56308 2.32438 2.78360 2.77177 2.77222 2.76530 2.54973 1.91168 2.88702 2.89490 2.06680 2.07055 2.06537 2.08873 2.06050 2.06252 2.06406 2.08610 2.06406 2.08660 2.06036 2.06363 2.86547 2.06505 2.06479 2.89172 2.06849 2.06849 2.06508 2.06811 2.06808 2.03639 1.90213 1.93890 1.90371 2.14475 2.04931 2.03069 1.96934 1.93165 1.91649 1.86901 1.90414 1.87000 1.99502 1.86704 1.92589 1.90498 1.90374 1.86224 1.98218 1.87995 1.87911 1.93286 1.91097 1.87498 1.92201 1.95955 1.91985 1.88632 1.88911 1.88516 1.95589 1.93677 1.91349 1.88875 1.88646 1.88020 1.87639 1.89929 1.89881 1.94514 1.94449 1.89868 1.93916 1.90322 1.90234 1.92233 1.92221 1.87321 2.15041 1.94053 2.19196 1.93309 1.94039 1.94062 1.88236 1.88230 1.88268 -3.13362 1.04055 -1.02565 0.01630 -3.10143 -3.01158 -0.90077 1.11850 1.17364 -2.99874 -0.97947 1.04463 -1.05811 3.12529 -3.11902 1.06142 -1.03836 0.99602 -1.11764 3.09073 -1.10101 3.06851 0.99370 1.65011 -0.49710 -2.51427 -1.11732 3.01865 1.00148 -2.93598 0.23016 -0.16486 3.00128 3.06351 0.97385 -1.05468 -1.12569 3.06783 1.03931 0.93528 -1.15438 3.10028 -1.14144 0.97644 3.04085 3.01209 -1.15321 0.91119 0.99373 3.11162 -1.10717 3.13907 -1.02209 1.01778 -1.06422 1.05781 3.09768 1.06012 -3.10104 -1.06117 -3.14067 -1.04812 1.04988 1.03169 3.12425 -1.06094 -1.03105 1.06150 -3.12368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.001651 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.247103e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4541 1.3563 1.2301 1.473 1.4667 1.467 1.4634 1.3493 1.0116 1.5278 1.5319 1.0937 1.0957 1.0929 1.1053 1.0904 1.0914 1.0922 1.1039 1.0922 1.1042 1.0903 1.092 1.5164 1.0928 1.0926 1.5302 1.0946 1.0946 1.0928 1.0944 1.0944 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.6785 108.983 111.0904 109.0729 122.8847 117.4279 116.347 112.8374 110.6741 109.8063 107.0834 109.0985 107.1462 114.3058 106.971 110.346 109.1477 109.0767 106.7002 113.5758 107.7111 107.6578 110.7476 109.4874 107.4331 110.1228 112.2732 109.9978 108.0781 108.2416 108.0104 112.0639 110.9679 109.6345 108.2158 108.085 107.7323 107.5065 108.8237 108.7977 111.4487 111.4104 108.7831 111.1074 109.0431 108.9924 110.1444 110.1366 107.3273 123.2086 111.1856 125.5901 110.7567 111.1744 111.1878 107.8535 107.8498 107.8711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 -179.5516 59.6101 -58.774 0.9713 -177.6617 -172.5368 -51.5979 64.0988 67.2616 -171.7996 -56.1029 59.8583 -60.6196 179.0745 -178.7037 60.8184 -59.4874 57.1025 -63.9984 177.1185 -63.0458 175.8532 56.9702 94.52 -28.5119 -144.088 -64.0649 172.9032 57.3272 -168.2127 13.1938 -9.414 171.9924 175.5306 55.8048 -60.4232 -64.4957 175.7786 59.5505 53.5917 -66.1341 177.6379 -65.4078 55.9413 174.2283 172.5741 -66.0768 52.2102 56.929 178.2781 -63.4349 179.8605 -58.5543 58.3186 -60.9681 60.6172 177.49 60.743 -177.6717 -60.7989 -179.9432 -60.0482 60.1575 59.1172 179.0123 -60.782 -59.0726 60.8224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275750355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0261,.4571,-.5618;-.8327,1.1563,1.2179;3.1859,-1.3515,.0208;-.0704,1.4237,-.9111;2.3506,.8731,-.7517;2.2462,-.2641,.2521;1.2523,1.9161,-.5897;2.9258,-2.4167,.9694;4.5591,-.9074,.16;-3.0771,.0057,.2993;-4.1367,-.6478,-.5598;-.9557,1.019,.0116;-5.2926,-1.1431,.2959;3.304,1.3954,-.6435;2.323,.479,-1.7716;1.2433,-.6954,.2048;2.3576,.1496,1.2698;1.2426,2.3085,.4264;1.4657,2.7616,-1.244;-.2473,1.1795,-1.8742;1.9016,-2.7762,.8633;3.0632,-2.1097,2.0174;3.5917,-3.2601,.7832;4.7728,-.4596,1.1431;4.8171,-.1736,-.6026;5.2357,-1.7526,.0293;-3.4991,.8516,.8486;-2.6859,-.709,1.0279;-4.5048,.0669,-1.2997;-3.6995,-1.4841,-1.1106;-6.0574,-1.6165,-.3191;-4.9599,-1.8783,1.0304;-5.7671,-.3241,.8388; 0.000000 2.253966 0.000000 5.547499 4.885840 0.000000 2.209212 2.277163 4.378775 0.000000 4.400465 3.754102 2.498666 2.487961 0.000000 4.408455 3.525631 1.455664 3.093278 1.520455 0.000000 3.588483 2.862205 3.845626 1.447608 1.523289 2.539650 0.000000 5.926567 5.191787 1.449765 5.221283 3.757028 2.368489 4.899403 0.000000 6.763656 5.869393 1.449976 5.292785 2.979710 2.402478 4.412352 2.366551 0.000000 1.431776 2.684176 6.414340 3.537743 5.596111 5.330263 4.814945 6.507787 7.691810 0.000000 2.382399 4.163106 7.379214 4.577017 6.665980 6.445752 5.967958 7.439553 8.729432 1.512607 0.000000 1.337964 1.220331 4.772017 1.341222 3.396407 3.457784 2.458001 5.271375 5.843460 2.368491 3.636427 0.000000 3.737234 5.101756 8.485517 5.942759 7.973787 7.589983 7.278698 8.343776 9.855486 2.495674 1.521068 4.854309 0.000000 5.412584 4.542524 2.828617 3.385106 1.092450 2.162234 2.117365 4.156485 2.742973 6.598317 7.716581 4.326163 9.012654 0.000000 4.514203 4.399386 2.703358 2.713160 1.093746 2.157203 2.146782 4.032490 3.263950 5.802848 6.668273 3.771101 8.056246 1.753491 0.000000 3.550320 2.960619 2.058606 2.731617 2.145041 1.092689 2.729739 2.525479 3.322861 4.377901 5.434308 2.795044 6.551882 3.055756 2.539905 0.000000 4.760903 3.345843 2.121149 3.503622 2.147111 1.104235 2.792869 2.645500 2.682393 5.522545 6.794122 3.649286 7.819591 2.471571 3.059415 1.757843 0.000000 3.884352 2.502224 4.163700 2.072664 2.162385 2.766920 1.089212 5.045293 4.627278 4.896797 6.216864 2.582130 7.391863 2.495514 3.057028 3.012068 2.572075 0.000000 4.238904 3.731079 4.634319 2.064133 2.142915 3.464501 1.090214 5.817702 5.000203 5.532959 6.593886 3.236732 7.955682 2.367774 2.494757 3.754965 3.733336 1.745082 0.000000 2.325525 3.147131 4.667288 1.009142 2.846549 3.580838 2.107482 5.575529 5.620873 3.756259 4.493806 2.020836 5.963141 3.764632 2.665982 3.171645 4.210831 2.964292 2.415489 0.000000 5.283107 4.802760 2.094943 4.967477 4.015821 2.608184 4.954818 1.090702 3.324087 5.730912 6.558667 4.826252 7.399004 4.651823 4.209064 2.279559 2.988857 5.145756 5.941206 5.268625 0.000000 6.256269 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0456,-.5548,-.4036;.8368,-.7562,1.5143;-3.1835,1.101,-.4166;.1725,-1.7686,-.4348;-2.2794,-1.2516,-.4834;-2.1865,.1532,.11;-1.1617,-2.1784,.0049;-2.8798,2.4435,.0902;-4.5393,.7267,0;3.0334,.2399,.3086;4.1035,.6386,-.6892;.99,-1.0049,.3194;5.1897,1.486,-.0231;-3.2286,-1.7229,-.2131;-2.2465,-1.1955,-1.5771;-1.2011,.5712,-.1109;-2.2636,.0863,1.2106;-1.1507,-2.2299,1.094;-1.3374,-3.1889,-.3684;.3594,-1.78,-1.429;-1.8813,2.7491,-.2301;-2.9161,2.4928,1.1924;-3.6005,3.1634,-.3039;-4.6333,.6642,1.0985;-4.825,-.2372,-.4219;-5.2524,1.4715,-.3593;3.449,-.3603,1.1218;2.5393,1.1162,.735;4.5431,-.2657,-1.1218;3.6376,1.1978,-1.5067;5.957,1.7708,-.7472;4.7707,2.404,.4004;5.6798,.936,.7862; 1.2386824 0.2989144 0.2587150 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= 415 415 415 415 415 MxSgAt= 33 MxSgA2= 33. 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= 406 RedAO= T EigKep= 1.42D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 -1.03679687e-01 -2.57215038e-01 -1.05437392e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005156999 -0.003782811 -0.010624065 0.001578437 0.001490557 0.016802274 -0.000075826 -0.001952588 -0.003982646 0.000805213 0.002269867 -0.005204732 0.003015057 0.001136434 -0.001775158 -0.007206398 0.004030089 0.000496435 0.005476271 0.005704113 0.001365455 -0.002543637 -0.009393307 0.003369443 0.010250018 0.001799488 -0.002403222 -0.008314711 -0.003614606 0.006527861 -0.000705568 -0.000533213 -0.002277094 0.004514892 0.001835043 -0.006041934 -0.003252698 -0.001554906 0.001450640 0.000867690 0.000340287 0.000362794 -0.000422306 -0.000970937 -0.001244406 -0.001177162 0.000368948 0.000027762 0.001134250 0.000093005 0.001495482 -0.001259001 -0.000714058 0.001467043 -0.000102380 0.001018565 -0.001433801 -0.001999126 -0.001370902 -0.000955233 -0.001547648 -0.000196466 -0.000214059 0.000745908 0.002204766 0.001953144 0.001274266 -0.000941880 -0.000290790 -0.001134738 0.000822676 0.002641062 -0.000108993 0.000796434 -0.000690089 0.000623677 -0.001388716 0.000128510 0.001449149 0.001568940 -0.000359147 0.002253180 0.000307076 -0.000296051 0.000498776 0.001690968 -0.000836781 0.001700565 -0.000622417 -0.000531373 -0.001545220 -0.000968915 -0.001474969 0.001085757 -0.001426002 0.001472187 -0.000720697 0.001954468 0.001075457 0.016802274 0.003407145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.198392252401 -615.198398404425 -0.000006152024 -615.198398445623 -0.000000041198 -615.198398474674 -0.000000029051 -615.198398477948 -0.000000003274 -615.198398478128 -0.000000000180 -615.198398478161 -0.000000000033 -615.198398478 7 6.124653357628e+02 -3.112091965402e+03 1.045461454124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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) PT12342.700S 2022-12-16T15:08:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.154021 -0.492003 -0.070318 -0.303239 -0.214804 -0.303130 -0.307056 -0.340699 -0.373014 -0.204280 -0.112088 0.180700 -0.576658 0.164623 0.165817 0.156180 0.145501 0.175944 0.175870 0.322203 0.145938 0.131715 0.144824 0.132982 0.152513 0.145187 0.177944 0.178902 0.152316 0.153057 0.154136 0.147530 0.147429 -0.00000 -19.16577 -19.10686 -14.33986 -14.30543 -10.32718 -10.22037 -10.20224 -10.18272 -10.17592 -10.17528 -10.16503 -10.16189 -10.15470 -1.11183 -1.02046 -0.93486 -0.91590 -0.79445 -0.77198 -0.71014 -0.69679 -0.67857 -0.62402 -0.59512 -0.58418 -0.57493 -0.55136 -0.50227 -0.49421 -0.47721 -0.47005 -0.45778 -0.44920 -0.44228 -0.43509 -0.41496 -0.40770 -0.39414 -0.38582 -0.38209 -0.37870 -0.36600 -0.35947 -0.35196 -0.34015 -0.33712 -0.33629 -0.33075 -0.31033 -0.29797 -0.26520 -0.22358 0.00741 0.01769 0.02096 0.02467 0.02606 0.03117 0.03925 0.04186 0.04566 0.05045 0.05572 0.05921 0.06408 0.07038 0.07387 0.07806 0.08154 0.08854 0.08996 0.09254 0.09690 0.10307 0.10662 0.11439 0.11863 0.12324 0.13231 0.13462 0.13668 0.13963 0.14518 0.14909 0.15607 0.16139 0.16763 0.17382 0.17725 0.18428 0.18686 0.18889 0.19526 0.20157 0.20457 0.20908 0.21199 0.21538 0.22233 0.22446 0.22708 0.23384 0.23700 0.24038 0.24153 0.24400 0.24996 0.25234 0.25605 0.26095 0.26391 0.26753 0.26907 0.27233 0.27558 0.27672 0.28271 0.28591 0.28879 0.29254 0.30540 0.31380 0.32031 0.32115 0.32369 0.32835 0.33600 0.34497 0.35538 0.36373 0.37590 0.38095 0.39496 0.40903 0.41369 0.42282 0.42914 0.44044 0.44969 0.45509 0.46573 0.47266 0.48645 0.49608 0.51274 0.51591 0.52895 0.53679 0.54474 0.55629 0.56257 0.57345 0.58059 0.58793 0.60438 0.61436 0.63305 0.63995 0.64621 0.65032 0.65182 0.65633 0.65829 0.67058 0.67384 0.67751 0.68048 0.69276 0.69710 0.69933 0.70992 0.71763 0.72193 0.72705 0.73417 0.74294 0.74556 0.75408 0.75731 0.76882 0.77480 0.78206 0.79064 0.80594 0.84547 0.85667 0.88262 0.90155 0.92154 0.92180 0.94200 0.95808 0.96259 0.98025 0.98830 1.00761 1.01705 1.02571 1.04653 1.06472 1.08771 1.10885 1.12691 1.14997 1.16223 1.16752 1.18960 1.20426 1.20993 1.24079 1.24964 1.25575 1.26544 1.27843 1.29478 1.29812 1.32231 1.35194 1.37680 1.39795 1.41331 1.44031 1.46714 1.46751 1.48155 1.48613 1.50534 1.51649 1.52294 1.53744 1.54387 1.54547 1.55469 1.55906 1.57025 1.58222 1.59032 1.59623 1.59965 1.60723 1.61227 1.62243 1.63235 1.65025 1.66123 1.66980 1.67738 1.68137 1.68814 1.70464 1.70969 1.71382 1.72547 1.72960 1.74840 1.75338 1.76313 1.77250 1.79243 1.80394 1.82296 1.83480 1.83981 1.85185 1.86996 1.88379 1.89461 1.90117 1.92518 1.92971 1.97414 1.99143 2.00466 2.01667 2.04923 2.05715 2.07075 2.09145 2.11441 2.12979 2.13503 2.14624 2.14679 2.16110 2.17287 2.19692 2.20206 2.21971 2.24328 2.31259 2.31597 2.32423 2.33537 2.33969 2.35833 2.39298 2.41075 2.42082 2.44691 2.44992 2.46585 2.47110 2.48879 2.51101 2.51159 2.52587 2.52883 2.53435 2.54359 2.54616 2.56589 2.57603 2.59046 2.60255 2.60984 2.62218 2.62706 2.64081 2.64760 2.65010 2.66367 2.67217 2.69143 2.69359 2.70900 2.71819 2.72870 2.74787 2.75130 2.75920 2.77463 2.77901 2.80322 2.81328 2.82398 2.84258 2.86650 2.88133 2.89355 2.91315 2.92859 2.94247 2.94978 2.98212 3.01454 3.05230 3.06793 3.07675 3.08415 3.09040 3.13257 3.16024 3.21726 3.31494 3.35088 3.35863 3.37764 3.40976 3.54399 3.55537 3.60580 3.65021 3.72332 3.77786 3.78640 3.78906 3.80231 3.81717 3.82353 3.82577 3.83854 3.84253 3.84442 3.85284 3.86958 3.98170 4.06249 4.10780 4.11724 4.17918 4.22340 4.31026 4.35146 4.81444 4.85447 4.87376 4.92742 5.01993 5.08353 5.23157 5.38947 5.69474 5.87056 23.83156 23.86311 23.87057 23.89548 23.90411 23.92896 23.94505 23.96109 23.97710 35.53376 35.61854 49.91635 50.02311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.161147 -0.483346 -0.090669 -0.285676 -0.214676 -0.313648 -0.299828 -0.338099 -0.369604 -0.202632 -0.104955 0.142909 -0.580993 0.165200 0.167270 0.160124 0.149819 0.177808 0.178273 0.318554 0.148367 0.132944 0.146277 0.134388 0.152141 0.147277 0.180641 0.182948 0.153535 0.153504 0.155441 0.149010 0.148842 -0.00000 -8.99799651e-02 -1.76163725e-01 -9.88813024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2287 -0.4478 -2.5133 2.5631 -70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517 8.8280 2.3888 -11.2168 5.9142 -4.5182 5.2517 25.4744 -10.5843 -13.9342 -9.7544 2.4274 11.6051 5.9522 -5.9175 -6.1193 -4.2832 -4412.3971 -1008.3693 -316.5962 -7.7548 -21.6643 -3.9735 8.1387 -20.4129 20.1464 -919.1521 -859.0941 -221.7026 -3.7039 0.2699 12.7052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.1983985 6.604E-9 1.332E-5 6.9638257,-2.0056436,-4.9581821,4.9432054,1.7162822,-6.1498927 C01 [X(C9H20N2O2)] 0.098966 -0.147536 -0.9926329 -0.000003466 0.000011766 -0.000027000 -0.000001387 -0.000006656 -0.000055972 0.000003182 0.000002755 0.000012789 0.000005857 -0.000008775 0.000006866 -0.000015819 0.000001023 0.000016971 0.000005979 0.000007721 -0.000008093 -0.000018549 -0.000016447 -0.000024569 0.000005411 0.000005019 -0.000001254 -0.000010508 -0.000001467 0.000012167 -0.000031623 -0.000019422 0.000013478 0.000023427 0.000015181 0.000002203 0.000016238 0.000018749 0.000079113 0.000003207 0.000003391 -0.000001572 0.000009299 -0.000003360 -0.000004816 0.000003238 -0.000002131 -0.000004966 -0.000012447 0.000000949 0.000001735 -0.000003247 -0.000002739 -0.000000288 0.000007544 0.000003481 0.000002464 0.000007686 0.000012392 0.000004430 0.000021009 -0.000004795 -0.000002523 -0.000004548 -0.000007299 0.000000533 -0.000002063 -0.000002224 -0.000001996 -0.000003894 -0.000007825 0.000000937 -0.000001900 -0.000000232 -0.000004993 0.000009267 -0.000003284 -0.000007192 0.000004821 -0.000002345 -0.000000732 0.000002672 0.000002365 -0.000005694 0.000003620 0.000001565 -0.000003482 -0.000004647 -0.000001021 -0.000002131 -0.000004193 0.000000113 -0.000002297 -0.000005643 0.000001091 0.000000860 -0.000004301 -0.000000524 0.000002448 -0.000004221 0.000002985 0.000002578 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9895,.4622,-.5873;-.774,1.2015,1.1891;3.1553,-1.3459,.0012;-.061,1.5197,-.9686;2.3637,.9046,-.8142;2.2038,-.2371,.1883;1.2907,1.9869,-.6588;2.788,-2.4463,.8988;4.527,-.9207,.3005;-3.0144,-.0235,.3227;-4.1014,-.6672,-.5162;-.9144,1.069,-.0257;-5.227,-1.213,.365;3.3339,1.394,-.6907;2.3289,.5094,-1.8356;1.1999,-.6588,.0943;2.2833,.1686,1.2134;1.2814,2.3782,.3588;1.5144,2.82,-1.3275;-.2465,1.2267,-1.9189;1.7764,-2.792,.675;2.8211,-2.1484,1.9613;3.4741,-3.285,.7617;4.623,-.5206,1.3252;4.8583,-.1519,-.398;5.2043,-1.7718,.2041;-3.4017,.8196,.9;-2.5627,-.7427,1.0101;-4.4974,.0742,-1.2174;-3.6619,-1.4751,-1.1097;-6.0064,-1.6763,-.245;-4.8523,-1.9693,1.0617;-5.6911,-.4153,.9532; Gaussian 16 GINC-FUENTE APULGAR Optimization propamocarb CONF399 water EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9895,.4622,-.5873;-.774,1.2015,1.1891;3.1553,-1.3459,.0012;-.061,1.5197,-.9686;2.3637,.9046,-.8142;2.2038,-.2371,.1883;1.2907,1.9869,-.6588;2.788,-2.4463,.8988;4.527,-.9207,.3005;-3.0144,-.0235,.3227;-4.1014,-.6672,-.5162;-.9144,1.069,-.0257;-5.227,-1.213,.365;3.3339,1.394,-.6907;2.3289,.5094,-1.8356;1.1999,-.6588,.0943;2.2833,.1686,1.2134;1.2814,2.3782,.3588;1.5144,2.82,-1.3275;-.2465,1.2267,-1.9189;1.7764,-2.792,.675;2.8211,-2.1484,1.9613;3.4741,-3.285,.7617;4.623,-.5206,1.3252;4.8583,-.1519,-.398;5.2043,-1.7718,.2041;-3.4017,.8196,.9;-2.5627,-.7427,1.0101;-4.4974,.0742,-1.2174;-3.6619,-1.4751,-1.1097;-6.0064,-1.6763,-.245;-4.8523,-1.9693,1.0616;-5.6911,-.4153,.9532; Optimization propamocarb CONF399 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF399/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4541 1.3563 1.2301 1.473 1.4667 1.467 1.4634 1.3493 1.0116 1.5278 1.5319 1.0937 1.0957 1.0929 1.1053 1.0904 1.0914 1.0922 1.1039 1.0922 1.1042 1.0903 1.092 1.5164 1.0928 1.0926 1.5302 1.0946 1.0946 1.0928 1.0944 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.6785 108.983 111.0904 109.0729 122.8847 117.4279 116.347 112.8374 110.6741 109.8063 107.0834 109.0985 107.1462 114.3058 106.971 110.346 109.1477 109.0767 106.7002 113.5758 107.7111 107.6578 110.7476 109.4874 107.4331 110.1228 112.2732 109.9978 108.0781 108.2416 108.0104 112.0639 110.9679 109.6345 108.2158 108.085 107.7323 107.5065 108.8237 108.7977 111.4487 111.4104 108.7831 111.1074 109.0431 108.9924 110.1444 110.1366 107.3273 123.2086 111.1856 125.5901 110.7567 111.1744 111.1878 107.8535 107.8498 107.8711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -179.5516 59.6101 -58.774 0.9713 -177.6617 -172.5368 -51.5979 64.0988 67.2616 -171.7996 -56.1029 59.8583 -60.6196 179.0745 -178.7037 60.8184 -59.4874 57.1025 -63.9984 177.1185 -63.0458 175.8532 56.9702 94.52 -28.5119 -144.088 -64.0649 172.9032 57.3272 -168.2127 13.1938 -9.414 171.9924 175.5306 55.8048 -60.4232 -64.4957 175.7786 59.5505 53.5917 -66.1341 177.6379 -65.4078 55.9413 174.2283 172.5741 -66.0768 52.2102 56.929 178.2781 -63.4349 179.8605 -58.5543 58.3186 -60.9681 60.6172 177.49 60.743 -177.6717 -60.7989 -179.9432 -60.0482 60.1575 59.1172 179.0123 -60.782 -59.0726 60.8224 -178.9719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00211 0.00217 0.00307 0.00325 0.00339 0.00367 0.00561 0.00590 0.00684 0.00899 0.01601 0.03073 0.03548 0.03617 0.03809 0.03831 0.04295 0.04462 0.04485 0.04512 0.04661 0.04837 0.05153 0.06119 0.06140 0.06188 0.06196 0.06218 0.06759 0.07072 0.08074 0.08457 0.08876 0.09621 0.10314 0.10520 0.11232 0.12040 0.12399 0.13051 0.13292 0.13664 0.13839 0.14022 0.15853 0.15911 0.16145 0.16607 0.17014 0.17878 0.18831 0.19209 0.19780 0.20899 0.21382 0.23024 0.23936 0.24082 0.24177 0.27673 0.28950 0.29220 0.29808 0.30256 0.30381 0.30669 0.30924 0.32619 0.32663 0.32744 0.32904 0.32959 0.33131 0.33193 0.33241 0.33373 0.33546 0.33598 0.33618 0.33711 0.33846 0.34158 0.34443 0.35057 0.35112 0.35508 0.36369 0.36941 0.44497 0.46127 0.50754 0.74919 Angle between quadratic step and forces= 72.99 degrees. 1 2 0.00075587 0.00000038 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.74794 2.56302 2.32447 2.78358 2.77175 2.77219 2.76534 2.54972 1.91168 2.88706 2.89494 2.06678 2.07054 2.06535 2.08874 2.06049 2.06250 2.06405 2.08613 2.06405 2.08663 2.06034 2.06362 2.86553 2.06507 2.06480 2.89168 2.06850 2.06849 2.06507 2.06811 2.06808 2.03642 1.90211 1.93889 1.90368 2.14474 2.04950 2.03064 1.96938 1.93163 1.91648 1.86896 1.90413 1.87005 1.99501 1.86700 1.92590 1.90499 1.90375 1.86227 1.98227 1.87991 1.87898 1.93291 1.91092 1.87506 1.92201 1.95954 1.91982 1.88632 1.88917 1.88514 1.95588 1.93676 1.91348 1.88872 1.88644 1.88028 1.87634 1.89933 1.89888 1.94515 1.94448 1.89862 1.93919 1.90316 1.90228 1.92238 1.92225 1.87322 2.15040 1.94056 2.19196 1.93307 1.94036 1.94059 1.88240 1.88233 1.88270 -3.13377 1.04039 -1.02580 0.01695 -3.10078 -3.01133 -0.90055 1.11873 1.17394 -2.99847 -0.97918 1.04472 -1.05801 3.12544 -3.11897 1.06148 -1.03825 0.99663 -1.11698 3.09130 -1.10036 3.06922 0.99432 1.64968 -0.49763 -2.51481 -1.11814 3.01773 1.00055 -2.93586 0.23027 -0.16431 3.00183 3.06359 0.97398 -1.05458 -1.12566 3.06792 1.03935 0.93535 -1.15426 3.10037 -1.14158 0.97636 3.04086 3.01199 -1.15326 0.91124 0.99360 3.11154 -1.10715 3.13916 -1.02196 1.01785 -1.06409 1.05797 3.09779 1.06016 -3.10096 -1.06114 -3.14060 -1.04804 1.04995 1.03179 3.12435 -1.06085 -1.03101 1.06155 -3.12365 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00021 -0.00018 -0.00021 -0.00011 -0.00012 -0.00017 -0.00005 -0.00005 -0.00010 -0.00069 -0.00075 -0.00065 -0.00078 -0.00083 -0.00074 0.00042 0.00051 0.00054 0.00110 0.00120 0.00122 -0.00025 -0.00022 -0.00097 -0.00095 0.00012 0.00005 0.00011 0.00022 0.00015 0.00021 0.00014 0.00007 0.00013 0.00015 0.00009 -0.00002 0.00008 0.00003 -0.00008 0.00011 0.00006 -0.00005 -0.00016 -0.00020 -0.00014 -0.00017 -0.00022 -0.00016 -0.00010 -0.00014 -0.00008 -0.00018 -0.00017 -0.00016 -0.00020 -0.00020 -0.00018 -0.00014 -0.00013 -0.00012 2.74806 2.56311 2.32436 2.78358 2.77174 2.77218 2.76530 2.54977 1.91168 2.88704 2.89490 2.06680 2.07056 2.06538 2.08874 2.06051 2.06253 2.06407 2.08613 2.06406 2.08662 2.06037 2.06363 2.86547 2.06505 2.06480 2.89173 2.06850 2.06849 2.06508 2.06811 2.06809 2.03636 1.90215 1.93890 1.90374 2.14472 2.04928 2.03067 1.96934 1.93165 1.91647 1.86905 1.90414 1.86999 1.99502 1.86705 1.92589 1.90497 1.90375 1.86223 1.98218 1.87995 1.87912 1.93286 1.91098 1.87496 1.92202 1.95956 1.91986 1.88631 1.88910 1.88515 1.95590 1.93679 1.91349 1.88874 1.88645 1.88019 1.87639 1.89930 1.89879 1.94514 1.94450 1.89867 1.93915 1.90322 1.90235 1.92233 1.92221 1.87320 2.15042 1.94050 2.19198 1.93309 1.94040 1.94062 1.88237 1.88230 1.88268 -3.13362 1.04053 -1.02565 0.01569 -3.10202 -3.01145 -0.90064 1.11862 1.17372 -2.99865 -0.97939 1.04461 -1.05813 3.12527 -3.11902 1.06143 -1.03836 0.99594 -1.11773 3.09065 -1.10113 3.06839 0.99358 1.65010 -0.49711 -2.51427 -1.11704 3.01893 1.00177 -2.93611 0.23005 -0.16528 3.00089 3.06370 0.97403 -1.05448 -1.12544 3.06806 1.03956 0.93549 -1.15418 3.10050 -1.14143 0.97645 3.04084 3.01207 -1.15323 0.91116 0.99371 3.11160 -1.10720 3.13900 -1.02217 1.01771 -1.06427 1.05775 3.09763 1.06007 -3.10110 -1.06122 -3.14078 -1.04821 1.04979 1.03159 3.12415 -1.06103 -1.03115 1.06142 -3.12377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.002594 0.000756 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.074278e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 838.9895974735 33 33 33 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 -0.0277548277 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.275961 0.000000 5.484947 4.831132 0.000000 2.232193 2.294625 4.415571 0.000000 4.381481 3.734515 2.521190 2.506289 0.000000 4.321459 3.455254 1.473008 3.091055 1.527768 0.000000 3.617957 2.880064 3.875572 1.463357 1.531936 2.549047 0.000000 5.787295 5.106754 1.466748 5.228163 3.787214 2.393050 4.931684 0.000000 6.720541 5.778755 1.466980 5.349432 3.042080 2.424237 4.455114 2.389476 0.000000 1.454148 2.696509 6.318004 3.573728 5.574755 5.224370 4.851744 6.314255 7.594632 0.000000 2.395943 4.179918 7.306674 4.616440 6.660038 6.359032 6.011573 7.254730 8.670654 1.516375 0.000000 1.356291 1.230056 4.732278 1.349253 3.375571 3.387461 2.471020 5.188385 5.802903 2.392715 3.662195 0.000000 3.767602 5.132116 8.391219 5.994472 7.968267 7.496751 7.332694 8.126876 9.758595 2.512401 1.530213 4.894773 0.000000 5.405361 4.521707 2.831550 3.408653 1.093695 2.170273 2.127763 4.191924 2.786306 6.583154 7.717681 4.312317 9.011138 0.000000 4.495477 4.388180 2.738384 2.735788 1.095682 2.160787 2.155399 4.052584 3.382209 5.787359 6.668884 3.756063 8.056151 1.761606 0.000000 3.448783 2.925053 2.074627 2.732399 2.150338 1.092934 2.752331 2.522734 3.343700 4.268098 5.336381 2.733126 6.456483 3.063340 2.522658 0.000000 4.646031 3.227122 2.126885 3.475999 2.158616 1.105314 2.792283 2.681700 2.656006 5.375480 6.667358 3.545548 7.683268 2.496239 3.068332 1.763665 0.000000 3.907049 2.509677 4.184363 2.073916 2.172369 2.778487 1.090366 5.083098 4.628234 4.921755 6.246122 2.585219 7.433441 2.506671 3.066847 3.049638 2.572297 0.000000 4.287705 3.766907 4.670444 2.074018 2.157218 3.481222 1.091426 5.857696 5.071392 5.596349 6.659999 3.264954 8.035955 2.397884 2.502146 3.771303 3.752003 1.758741 0.000000 2.322871 3.152600 4.677320 1.011615 2.852529 3.547855 2.128045 5.535215 5.685351 3.774844 4.518271 2.013796 5.997876 3.788902 2.674750 3.114574 4.163026 2.974628 2.447248 0.000000 5.134751 4.766272 2.108713 4.966792 4.028387 2.635807 4.985322 1.092247 3.347874 5.544400 6.362549 4.757983 7.185854 4.670538 4.184228 2.284763 3.051589 5.203549 5.964392 5.193351 0.000000 6.037607 4.974241 2.144165 5.508735 4.151333 2.679095 5.129139 1.103935 2.678745 6.422863 7.500154 5.315369 8.257990 4.454725 4.660691 2.886592 2.493422 5.042759 6.099910 5.988097 1.777642 0.000000 6.761139 6.193426 2.107157 6.211041 4.611889 3.351471 5.880352 1.092250 2.628961 7.275378 8.116298 6.231857 8.953204 4.901239 4.738629 3.537543 3.681009 6.086318 6.743651 6.433061 1.769998 1.776881 0.000000 6.953348 5.666724 2.142018 5.600416 3.422407 2.687954 4.618242 2.693954 1.104199 7.718957 8.917787 5.917269 9.920877 3.064486 4.039051 3.640236 2.441695 4.528105 5.278246 6.106479 3.699387 2.510254 3.046245 0.000000 6.877905 6.006112 2.117888 5.226840 2.740904 2.719769 4.167753 3.351451 1.090286 7.906684 8.975270 5.912099 10.169644 2.190660 2.983552 3.725978 3.054545 4.446210 4.569225 5.502044 4.197648 3.701706 3.616292 1.777821 0.000000 7.574204 6.749184 2.102649 6.319307 4.033540 3.370241 5.494462 2.603100 1.092022 8.403469 9.398678 6.749914 10.447517 3.784342 4.199027 4.157621 3.649203 5.712857 6.086570 6.573396 3.607424 2.984858 2.365235 1.777752 1.762523 0.000000 2.081872 2.671056 6.963592 3.891256 6.015447 5.748530 5.080496 6.998504 8.139583 1.092790 2.169207 2.665689 2.783766 6.944734 6.357674 4.900027 5.730723 4.965233 5.756001 4.250589 6.317224 6.975601 8.009026 8.146981 8.417640 9.014653 0.000000 2.081437 2.647957 5.837546 3.910542 5.505547 4.863231 5.008498 5.616457 7.127346 1.092647 2.168623 2.659325 2.781342 6.498348 5.796022 3.873403 4.935085 4.994135 5.897483 4.221724 4.810350 5.644968 6.555010 7.196025 7.576487 7.876251 1.776792 0.000000 2.614787 4.574529 7.878160 4.672570 6.922902 6.854192 6.121505 7.994275 9.205101 2.140251 1.094601 3.904863 2.166421 7.959224 6.868084 5.892195 7.203847 6.417746 6.610112 4.459927 7.152404 8.282769 8.873913 9.486858 9.394255 9.977575 2.497892 3.061446 0.000000 2.612091 4.559511 6.908319 4.685653 6.485209 6.133904 6.059480 6.824846 8.327926 2.139601 1.094600 3.898245 2.166322 7.572918 6.352594 5.074817 6.591181 6.437459 6.729772 4.429455 5.873188 7.205075 7.596092 8.687889 8.651685 8.967948 3.061385 2.497654 1.763516 0.000000 4.563531 6.141394 9.170943 6.788628 8.777421 8.346701 8.175453 8.901842 10.574554 3.464923 2.172786 5.789052 1.092788 9.842106 8.762708 7.285741 8.616787 8.361535 8.828986 6.663809 7.915991 9.111248 9.668594 10.806723 10.972203 11.220125 3.784789 3.782325 2.507351 2.506953 0.000000 4.102071 5.167502 8.101464 6.265084 7.990496 7.317931 7.506529 7.656866 9.468343 2.776660 2.179232 5.091208 1.094395 9.021990 8.130649 6.267570 7.450461 7.550943 8.317467 6.349161 6.690661 7.727962 8.435013 9.588992 9.986429 10.095008 3.147763 2.597952 3.081563 2.525031 1.767824 0.000000 4.104287 5.181509 8.945997 6.255825 8.351377 7.933932 7.557454 8.719135 10.251404 2.777717 2.179389 5.096902 1.094380 9.350260 8.541281 6.948649 7.999953 7.534761 8.221209 6.370982 7.841521 8.745129 9.605901 10.321355 10.638859 11.005080 2.601755 3.146020 2.525085 3.081591 1.767770 1.769307 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0456,-.5548,-.4036;.8368,-.7562,1.5143;-3.1835,1.101,-.4166;.1725,-1.7686,-.4348;-2.2794,-1.2516,-.4834;-2.1865,.1532,.11;-1.1617,-2.1784,.0049;-2.8798,2.4435,.0902;-4.5393,.7267,0;3.0334,.2399,.3086;4.1035,.6386,-.6892;.99,-1.0049,.3194;5.1897,1.486,-.0231;-3.2286,-1.7229,-.2131;-2.2465,-1.1955,-1.5771;-1.2011,.5712,-.1109;-2.2636,.0863,1.2106;-1.1507,-2.2299,1.094;-1.3374,-3.1889,-.3684;.3594,-1.78,-1.429;-1.8813,2.7491,-.2301;-2.9161,2.4928,1.1924;-3.6005,3.1634,-.3039;-4.6333,.6642,1.0985;-4.825,-.2372,-.4219;-5.2524,1.4715,-.3593;3.449,-.3603,1.1218;2.5393,1.1162,.735;4.5431,-.2657,-1.1218;3.6376,1.1978,-1.5067;5.957,1.7708,-.7472;4.7707,2.404,.4004;5.6798,.936,.7862; 1.2386824 0.2989144 0.2587150 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= 406 RedAO= T EigKep= 1.42D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.198398478139 -615.198398478 1 6.124653371415e+02 -3.112091974146e+03 1.045461461489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10248 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450217589. 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= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.21D+01 1.99D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.08D+01 6.31D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.03D-01 3.45D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.75D-04 1.68D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.67D-07 4.34D-05. 69 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.26D-10 1.15D-06. 11 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.79D-13 4.21D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 3.47D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.32D-15 Solved reduced A of dimension 578 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.342 11.718 177.309 1.458 6.133 185.091 179.736 9.248 170.411 0.662 6.719 186.451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9733S 2022-12-16T15:29:43.000 -19.16577 -19.10686 -14.33986 -14.30543 -10.32718 -10.22037 -10.20224 -10.18272 -10.17592 -10.17528 -10.16503 -10.16189 -10.15470 -1.11183 -1.02046 -0.93486 -0.91590 -0.79445 -0.77198 -0.71014 -0.69679 -0.67857 -0.62402 -0.59512 -0.58418 -0.57493 -0.55136 -0.50227 -0.49421 -0.47721 -0.47005 -0.45778 -0.44920 -0.44228 -0.43509 -0.41496 -0.40770 -0.39414 -0.38582 -0.38209 -0.37870 -0.36600 -0.35947 -0.35196 -0.34015 -0.33712 -0.33629 -0.33075 -0.31033 -0.29797 -0.26520 -0.22358 0.00741 0.01769 0.02096 0.02467 0.02606 0.03117 0.03925 0.04186 0.04566 0.05045 0.05572 0.05921 0.06408 0.07038 0.07387 0.07806 0.08154 0.08854 0.08996 0.09254 0.09690 0.10307 0.10662 0.11439 0.11863 0.12324 0.13231 0.13462 0.13668 0.13963 0.14518 0.14909 0.15607 0.16139 0.16763 0.17382 0.17725 0.18428 0.18686 0.18889 0.19526 0.20157 0.20457 0.20908 0.21199 0.21538 0.22233 0.22446 0.22708 0.23384 0.23700 0.24038 0.24153 0.24400 0.24996 0.25234 0.25605 0.26095 0.26391 0.26753 0.26907 0.27233 0.27558 0.27672 0.28271 0.28591 0.28879 0.29254 0.30540 0.31380 0.32031 0.32115 0.32369 0.32835 0.33600 0.34497 0.35538 0.36373 0.37590 0.38095 0.39496 0.40903 0.41369 0.42282 0.42914 0.44044 0.44969 0.45509 0.46573 0.47266 0.48645 0.49608 0.51274 0.51591 0.52895 0.53679 0.54474 0.55629 0.56257 0.57345 0.58059 0.58793 0.60438 0.61436 0.63305 0.63995 0.64621 0.65032 0.65182 0.65633 0.65829 0.67058 0.67384 0.67751 0.68048 0.69276 0.69710 0.69933 0.70992 0.71763 0.72193 0.72705 0.73417 0.74294 0.74556 0.75408 0.75731 0.76882 0.77480 0.78206 0.79064 0.80594 0.84547 0.85667 0.88262 0.90155 0.92154 0.92180 0.94200 0.95808 0.96259 0.98025 0.98830 1.00761 1.01705 1.02571 1.04653 1.06472 1.08771 1.10885 1.12691 1.14997 1.16223 1.16752 1.18960 1.20426 1.20993 1.24079 1.24964 1.25575 1.26544 1.27843 1.29478 1.29812 1.32231 1.35194 1.37680 1.39795 1.41331 1.44031 1.46714 1.46751 1.48155 1.48613 1.50534 1.51649 1.52294 1.53744 1.54387 1.54547 1.55469 1.55906 1.57025 1.58222 1.59032 1.59623 1.59965 1.60723 1.61227 1.62243 1.63235 1.65025 1.66123 1.66980 1.67738 1.68137 1.68814 1.70464 1.70969 1.71382 1.72547 1.72960 1.74840 1.75338 1.76313 1.77250 1.79243 1.80394 1.82296 1.83480 1.83981 1.85185 1.86996 1.88379 1.89461 1.90117 1.92518 1.92971 1.97414 1.99143 2.00466 2.01667 2.04923 2.05715 2.07075 2.09145 2.11441 2.12979 2.13503 2.14624 2.14679 2.16110 2.17287 2.19692 2.20206 2.21971 2.24328 2.31259 2.31597 2.32423 2.33537 2.33969 2.35833 2.39298 2.41075 2.42082 2.44691 2.44992 2.46585 2.47110 2.48879 2.51101 2.51159 2.52587 2.52883 2.53435 2.54359 2.54616 2.56589 2.57603 2.59046 2.60255 2.60984 2.62218 2.62706 2.64081 2.64760 2.65010 2.66367 2.67217 2.69143 2.69359 2.70900 2.71819 2.72870 2.74787 2.75130 2.75920 2.77463 2.77901 2.80322 2.81328 2.82398 2.84258 2.86650 2.88133 2.89355 2.91315 2.92859 2.94247 2.94978 2.98212 3.01454 3.05230 3.06793 3.07675 3.08415 3.09040 3.13257 3.16024 3.21726 3.31494 3.35088 3.35863 3.37764 3.40976 3.54399 3.55537 3.60580 3.65021 3.72332 3.77786 3.78640 3.78906 3.80231 3.81717 3.82353 3.82577 3.83854 3.84253 3.84442 3.85284 3.86958 3.98170 4.06249 4.10780 4.11724 4.17918 4.22340 4.31026 4.35146 4.81444 4.85447 4.87376 4.92742 5.01993 5.08353 5.23157 5.38947 5.69474 5.87056 23.83156 23.86311 23.87057 23.89548 23.90411 23.92896 23.94505 23.96109 23.97710 35.53376 35.61854 49.91635 50.02311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.161146 -0.483346 -0.090669 -0.285677 -0.214676 -0.313648 -0.299828 -0.338099 -0.369604 -0.202632 -0.104955 0.142909 -0.580993 0.165200 0.167270 0.160124 0.149819 0.177808 0.178273 0.318554 0.148367 0.132944 0.146277 0.134388 0.152141 0.147277 0.180641 0.182949 0.153535 0.153504 0.155441 0.149010 0.148842 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.161146 -0.483346 -0.090669 0.032878 0.117793 -0.003705 0.056253 0.089490 0.064203 0.160957 0.202084 0.142909 -0.127700 0.00000 -8.99797381e-02 -1.76163307e-01 -9.88811833e-01 1.93342360e+02 1.17183724e+01 1.77309175e+02 1.45770150e+00 6.13291162e+00 1.85091211e+02 -10.4664 -7.0405 -2.0447 -0.0004 0.0009 0.0010 20.1315 37.2678 45.6476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8242 37.0702 45.6183 65.9061 79.3244 94.9570 119.5739 147.2930 165.9979 175.9589 241.9666 259.7048 265.2572 290.5230 302.0870 332.3585 361.6531 422.4398 434.7166 452.7112 493.5536 518.4427 560.1887 710.5178 773.5071 782.7428 797.1726 845.6509 884.6544 910.6666 920.5138 944.9807 964.3040 1015.1621 1035.1846 1048.8969 1053.1657 1085.2555 1118.2626 1123.6841 1133.4713 1147.6442 1178.3657 1185.4515 1199.6503 1229.7523 1266.5213 1272.5121 1281.2882 1304.0487 1320.5379 1335.7556 1345.7068 1364.6873 1398.5743 1405.8625 1421.9783 1432.2100 1444.7654 1466.4262 1471.3727 1473.2199 1478.9000 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SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 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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 propamocarb CONF399 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 838.9895974735 33 33 33 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 -0.0277548277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.275961 0.000000 5.484947 4.831132 0.000000 2.232193 2.294625 4.415571 0.000000 4.381481 3.734515 2.521190 2.506289 0.000000 4.321459 3.455254 1.473008 3.091055 1.527768 0.000000 3.617957 2.880064 3.875572 1.463357 1.531936 2.549047 0.000000 5.787295 5.106754 1.466748 5.228163 3.787214 2.393050 4.931684 0.000000 6.720541 5.778755 1.466980 5.349432 3.042080 2.424237 4.455114 2.389476 0.000000 1.454148 2.696509 6.318004 3.573728 5.574755 5.224370 4.851744 6.314255 7.594632 0.000000 2.395943 4.179918 7.306674 4.616440 6.660038 6.359032 6.011573 7.254730 8.670654 1.516375 0.000000 1.356291 1.230056 4.732278 1.349253 3.375571 3.387461 2.471020 5.188385 5.802903 2.392715 3.662195 0.000000 3.767602 5.132116 8.391219 5.994472 7.968267 7.496751 7.332694 8.126876 9.758595 2.512401 1.530213 4.894773 0.000000 5.405361 4.521707 2.831550 3.408653 1.093695 2.170273 2.127763 4.191924 2.786306 6.583154 7.717681 4.312317 9.011138 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0456,-.5548,-.4036;.8368,-.7562,1.5143;-3.1835,1.101,-.4166;.1725,-1.7686,-.4348;-2.2794,-1.2516,-.4834;-2.1865,.1532,.11;-1.1617,-2.1784,.0049;-2.8798,2.4435,.0902;-4.5393,.7267,0;3.0334,.2399,.3086;4.1035,.6386,-.6892;.99,-1.0049,.3194;5.1897,1.486,-.0231;-3.2286,-1.7229,-.2131;-2.2465,-1.1955,-1.5771;-1.2011,.5712,-.1109;-2.2636,.0863,1.2106;-1.1507,-2.2299,1.094;-1.3374,-3.1889,-.3684;.3594,-1.78,-1.429;-1.8813,2.7491,-.2301;-2.9161,2.4928,1.1924;-3.6005,3.1634,-.3039;-4.6333,.6642,1.0985;-4.825,-.2372,-.4219;-5.2524,1.4715,-.3593;3.449,-.3603,1.1218;2.5393,1.1162,.735;4.5431,-.2657,-1.1218;3.6376,1.1978,-1.5067;5.957,1.7708,-.7472;4.7707,2.404,.4004;5.6798,.936,.7862; 1.2386824 0.2989144 0.2587150 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= 406 RedAO= T EigKep= 1.42D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.198398478159 -615.198398478 1 6.124653358410e+02 -3.112091976700e+03 1.045461465344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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. PT157.400S 2022-12-16T15:30:05.000 -19.16577 -19.10686 -14.33986 -14.30543 -10.32718 -10.22037 -10.20224 -10.18272 -10.17592 -10.17528 -10.16503 -10.16189 -10.15470 -1.11183 -1.02046 -0.93486 -0.91590 -0.79445 -0.77198 -0.71014 -0.69679 -0.67857 -0.62402 -0.59512 -0.58418 -0.57493 -0.55136 -0.50227 -0.49421 -0.47721 -0.47005 -0.45778 -0.44920 -0.44228 -0.43509 -0.41496 -0.40770 -0.39414 -0.38582 -0.38209 -0.37870 -0.36600 -0.35947 -0.35196 -0.34015 -0.33712 -0.33629 -0.33075 -0.31033 -0.29797 -0.26520 -0.22358 0.00741 0.01769 0.02096 0.02467 0.02606 0.03117 0.03925 0.04186 0.04566 0.05045 0.05572 0.05921 0.06408 0.07038 0.07387 0.07806 0.08154 0.08854 0.08996 0.09254 0.09690 0.10307 0.10662 0.11439 0.11863 0.12324 0.13231 0.13462 0.13668 0.13963 0.14518 0.14909 0.15607 0.16139 0.16763 0.17382 0.17725 0.18428 0.18686 0.18889 0.19526 0.20157 0.20457 0.20908 0.21199 0.21538 0.22233 0.22446 0.22708 0.23384 0.23700 0.24038 0.24153 0.24400 0.24996 0.25234 0.25605 0.26095 0.26391 0.26753 0.26907 0.27233 0.27558 0.27672 0.28271 0.28591 0.28879 0.29254 0.30540 0.31380 0.32031 0.32115 0.32369 0.32835 0.33600 0.34497 0.35538 0.36373 0.37590 0.38095 0.39496 0.40903 0.41369 0.42282 0.42914 0.44044 0.44969 0.45509 0.46573 0.47266 0.48645 0.49608 0.51274 0.51591 0.52895 0.53679 0.54474 0.55629 0.56257 0.57345 0.58059 0.58793 0.60438 0.61436 0.63305 0.63995 0.64621 0.65032 0.65182 0.65633 0.65829 0.67058 0.67384 0.67751 0.68048 0.69276 0.69710 0.69933 0.70992 0.71763 0.72193 0.72705 0.73417 0.74294 0.74556 0.75408 0.75731 0.76882 0.77480 0.78206 0.79064 0.80594 0.84547 0.85667 0.88262 0.90155 0.92154 0.92180 0.94200 0.95808 0.96259 0.98025 0.98830 1.00761 1.01705 1.02571 1.04653 1.06472 1.08771 1.10885 1.12691 1.14997 1.16223 1.16752 1.18960 1.20426 1.20993 1.24079 1.24964 1.25575 1.26544 1.27843 1.29478 1.29812 1.32231 1.35194 1.37680 1.39795 1.41331 1.44031 1.46714 1.46751 1.48155 1.48613 1.50534 1.51649 1.52294 1.53744 1.54387 1.54547 1.55469 1.55906 1.57025 1.58222 1.59032 1.59623 1.59965 1.60723 1.61227 1.62243 1.63235 1.65025 1.66123 1.66980 1.67738 1.68137 1.68814 1.70464 1.70969 1.71382 1.72547 1.72960 1.74840 1.75338 1.76313 1.77250 1.79243 1.80394 1.82296 1.83480 1.83981 1.85185 1.86996 1.88379 1.89461 1.90117 1.92518 1.92971 1.97414 1.99143 2.00466 2.01667 2.04923 2.05715 2.07075 2.09145 2.11441 2.12979 2.13503 2.14624 2.14679 2.16110 2.17287 2.19692 2.20206 2.21971 2.24328 2.31259 2.31597 2.32423 2.33537 2.33969 2.35833 2.39298 2.41075 2.42082 2.44691 2.44992 2.46585 2.47110 2.48879 2.51101 2.51159 2.52587 2.52883 2.53435 2.54359 2.54616 2.56589 2.57603 2.59046 2.60255 2.60984 2.62218 2.62706 2.64081 2.64760 2.65010 2.66367 2.67217 2.69143 2.69359 2.70900 2.71819 2.72870 2.74787 2.75130 2.75920 2.77463 2.77901 2.80322 2.81328 2.82398 2.84258 2.86650 2.88133 2.89355 2.91315 2.92859 2.94247 2.94978 2.98212 3.01454 3.05230 3.06793 3.07675 3.08415 3.09040 3.13257 3.16024 3.21726 3.31494 3.35088 3.35863 3.37764 3.40976 3.54399 3.55537 3.60580 3.65021 3.72332 3.77786 3.78640 3.78906 3.80231 3.81717 3.82353 3.82577 3.83854 3.84253 3.84442 3.85284 3.86958 3.98170 4.06249 4.10780 4.11724 4.17918 4.22340 4.31026 4.35146 4.81444 4.85447 4.87376 4.92742 5.01993 5.08353 5.23157 5.38947 5.69474 5.87056 23.83156 23.86311 23.87057 23.89548 23.90411 23.92896 23.94505 23.96109 23.97710 35.53376 35.61854 49.91635 50.02311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.161147 -0.483346 -0.090668 -0.285676 -0.214676 -0.313648 -0.299828 -0.338099 -0.369604 -0.202632 -0.104955 0.142909 -0.580993 0.165200 0.167270 0.160124 0.149819 0.177808 0.178273 0.318554 0.148367 0.132944 0.146277 0.134388 0.152141 0.147277 0.180641 0.182949 0.153535 0.153504 0.155441 0.149010 0.148842 -0.00000 -0.2287 -0.4478 -2.5133 2.5631 -70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517 8.8280 2.3888 -11.2168 5.9142 -4.5182 5.2517 25.4744 -10.5843 -13.9342 -9.7544 2.4274 11.6051 5.9522 -5.9175 -6.1193 -4.2832 -4412.3972 -1008.3694 -316.5962 -7.7548 -21.6643 -3.9735 8.1387 -20.4129 20.1464 -919.1521 -859.0941 -221.7026 -3.7039 0.2699 12.7053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Wavefunction propamocarb CONF399water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1983985 RMSD=3.016e-09 Dipole=0.0989662,-0.1475359,-0.9926339 Quadrupole=6.9638257,-2.0056429,-4.9581827,4.9432046,1.7162826,-6.1498956 PG=C01 [X(C9H20N2O2)] 0 -1.9895177828 0.4622220085 -0.5873491621 0 -0.773989702 1.2015478805 1.1891330188 0 3.1552690796 -1.345925851 0.0012207926 0 -0.0610479016 1.5197395895 -0.9685912435 0 2.3636668475 0.9045802936 -0.8142457476 0 2.2038480354 -0.2370785879 0.1883256349 0 1.2907024462 1.9869047797 -0.6588475147 0 2.7879957504 -2.4463135611 0.898776127 0 4.5269965394 -0.9206879561 0.3004976961 0 -3.0144269577 -0.0235437122 0.3226721777 0 -4.10138679 -0.6671535702 -0.5161819913 0 -0.9143831579 1.068957716 -0.0256708512 0 -5.2270054255 -1.2130222603 0.3650461591 0 3.3339307025 1.3939625842 -0.6907087788 0 2.3289338288 0.5093624854 -1.8355760711 0 1.1999484461 -0.6588091176 0.0943384102 0 2.2832529547 0.1685936314 1.2134324724 0 1.2813576151 2.3782471511 0.3588275609 0 1.5143939465 2.8200159544 -1.3275011594 0 -0.2464761604 1.2267216816 -1.9189184426 0 1.7763578389 -2.7920441548 0.675028569 0 2.821069604 -2.1484457848 1.9612509146 0 3.4741031554 -3.2850433251 0.7616672929 0 4.6229944868 -0.520607075 1.325180868 0 4.8583002361 -0.1518710791 -0.3979882677 0 5.2043134716 -1.7718374181 0.2040683711 0 -3.4017359519 0.8196135943 0.8999651882 0 -2.5626993425 -0.7427148652 1.0101398321 0 -4.4974178356 0.0741874814 -1.2174123918 0 -3.6619230104 -1.4751120692 -1.1096658254 0 -6.0064152807 -1.6762646947 -0.2449648109 0 -4.8522631021 -1.9693364095 1.0616502718 0 -5.6911177558 -0.4153070682 0.9531933559 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9895,.4622,-.5873;-.774,1.2015,1.1891;3.1553,-1.3459,.0012;-.061,1.5197,-.9686;2.3637,.9046,-.8142;2.2038,-.2371,.1883;1.2907,1.9869,-.6588;2.788,-2.4463,.8988;4.527,-.9207,.3005;-3.0144,-.0235,.3227;-4.1014,-.6672,-.5162;-.9144,1.069,-.0257;-5.227,-1.213,.365;3.3339,1.394,-.6907;2.3289,.5094,-1.8356;1.1999,-.6588,.0943;2.2833,.1686,1.2134;1.2814,2.3782,.3588;1.5144,2.82,-1.3275;-.2465,1.2267,-1.9189;1.7764,-2.792,.675;2.8211,-2.1484,1.9613;3.4741,-3.285,.7617;4.623,-.5206,1.3252;4.8583,-.1519,-.398;5.2043,-1.7718,.2041;-3.4017,.8196,.9;-2.5627,-.7427,1.0101;-4.4974,.0742,-1.2174;-3.6619,-1.4751,-1.1097;-6.0064,-1.6763,-.245;-4.8523,-1.9693,1.0616;-5.6911,-.4153,.9532; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF39 #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 propamocarb CONF399 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 838.9895974735 33 33 33 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 -0.0277548277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.275961 0.000000 5.484947 4.831132 0.000000 2.232193 2.294625 4.415571 0.000000 4.381481 3.734515 2.521190 2.506289 0.000000 4.321459 3.455254 1.473008 3.091055 1.527768 0.000000 3.617957 2.880064 3.875572 1.463357 1.531936 2.549047 0.000000 5.787295 5.106754 1.466748 5.228163 3.787214 2.393050 4.931684 0.000000 6.720541 5.778755 1.466980 5.349432 3.042080 2.424237 4.455114 2.389476 0.000000 1.454148 2.696509 6.318004 3.573728 5.574755 5.224370 4.851744 6.314255 7.594632 0.000000 2.395943 4.179918 7.306674 4.616440 6.660038 6.359032 6.011573 7.254730 8.670654 1.516375 0.000000 1.356291 1.230056 4.732278 1.349253 3.375571 3.387461 2.471020 5.188385 5.802903 2.392715 3.662195 0.000000 3.767602 5.132116 8.391219 5.994472 7.968267 7.496751 7.332694 8.126876 9.758595 2.512401 1.530213 4.894773 0.000000 5.405361 4.521707 2.831550 3.408653 1.093695 2.170273 2.127763 4.191924 2.786306 6.583154 7.717681 4.312317 9.011138 0.000000 4.495477 4.388180 2.738384 2.735788 1.095682 2.160787 2.155399 4.052584 3.382209 5.787359 6.668884 3.756063 8.056151 1.761606 0.000000 3.448783 2.925053 2.074627 2.732399 2.150338 1.092934 2.752331 2.522734 3.343700 4.268098 5.336381 2.733126 6.456483 3.063340 2.522658 0.000000 4.646031 3.227122 2.126885 3.475999 2.158616 1.105314 2.792283 2.681700 2.656006 5.375480 6.667358 3.545548 7.683268 2.496239 3.068332 1.763665 0.000000 3.907049 2.509677 4.184363 2.073916 2.172369 2.778487 1.090366 5.083098 4.628234 4.921755 6.246122 2.585219 7.433441 2.506671 3.066847 3.049638 2.572297 0.000000 4.287705 3.766907 4.670444 2.074018 2.157218 3.481222 1.091426 5.857696 5.071392 5.596349 6.659999 3.264954 8.035955 2.397884 2.502146 3.771303 3.752003 1.758741 0.000000 2.322871 3.152600 4.677320 1.011615 2.852529 3.547855 2.128045 5.535215 5.685351 3.774844 4.518271 2.013796 5.997876 3.788902 2.674750 3.114574 4.163026 2.974628 2.447248 0.000000 5.134751 4.766272 2.108713 4.966792 4.028387 2.635807 4.985322 1.092247 3.347874 5.544400 6.362549 4.757983 7.185854 4.670538 4.184228 2.284763 3.051589 5.203549 5.964392 5.193351 0.000000 6.037607 4.974241 2.144165 5.508735 4.151333 2.679095 5.129139 1.103935 2.678745 6.422863 7.500154 5.315369 8.257990 4.454725 4.660691 2.886592 2.493422 5.042759 6.099910 5.988097 1.777642 0.000000 6.761139 6.193426 2.107157 6.211041 4.611889 3.351471 5.880352 1.092250 2.628961 7.275378 8.116298 6.231857 8.953204 4.901239 4.738629 3.537543 3.681009 6.086318 6.743651 6.433061 1.769998 1.776881 0.000000 6.953348 5.666724 2.142018 5.600416 3.422407 2.687954 4.618242 2.693954 1.104199 7.718957 8.917787 5.917269 9.920877 3.064486 4.039051 3.640236 2.441695 4.528105 5.278246 6.106479 3.699387 2.510254 3.046245 0.000000 6.877905 6.006112 2.117888 5.226840 2.740904 2.719769 4.167753 3.351451 1.090286 7.906684 8.975270 5.912099 10.169644 2.190660 2.983552 3.725978 3.054545 4.446210 4.569225 5.502044 4.197648 3.701706 3.616292 1.777821 0.000000 7.574204 6.749184 2.102649 6.319307 4.033540 3.370241 5.494462 2.603100 1.092022 8.403469 9.398678 6.749914 10.447517 3.784342 4.199027 4.157621 3.649203 5.712857 6.086570 6.573396 3.607424 2.984858 2.365235 1.777752 1.762523 0.000000 2.081872 2.671056 6.963592 3.891256 6.015447 5.748530 5.080496 6.998504 8.139583 1.092790 2.169207 2.665689 2.783766 6.944734 6.357674 4.900027 5.730723 4.965233 5.756001 4.250589 6.317224 6.975601 8.009026 8.146981 8.417640 9.014653 0.000000 2.081437 2.647957 5.837546 3.910542 5.505547 4.863231 5.008498 5.616457 7.127346 1.092647 2.168623 2.659325 2.781342 6.498348 5.796022 3.873403 4.935085 4.994135 5.897483 4.221724 4.810350 5.644968 6.555010 7.196025 7.576487 7.876251 1.776792 0.000000 2.614787 4.574529 7.878160 4.672570 6.922902 6.854192 6.121505 7.994275 9.205101 2.140251 1.094601 3.904863 2.166421 7.959224 6.868084 5.892195 7.203847 6.417746 6.610112 4.459927 7.152404 8.282769 8.873913 9.486858 9.394255 9.977575 2.497892 3.061446 0.000000 2.612091 4.559511 6.908319 4.685653 6.485209 6.133904 6.059480 6.824846 8.327926 2.139601 1.094600 3.898245 2.166322 7.572918 6.352594 5.074817 6.591181 6.437459 6.729772 4.429455 5.873188 7.205075 7.596092 8.687889 8.651685 8.967948 3.061385 2.497654 1.763516 0.000000 4.563531 6.141394 9.170943 6.788628 8.777421 8.346701 8.175453 8.901842 10.574554 3.464923 2.172786 5.789052 1.092788 9.842106 8.762708 7.285741 8.616787 8.361535 8.828986 6.663809 7.915991 9.111248 9.668594 10.806723 10.972203 11.220125 3.784789 3.782325 2.507351 2.506953 0.000000 4.102071 5.167502 8.101464 6.265084 7.990496 7.317931 7.506529 7.656866 9.468343 2.776660 2.179232 5.091208 1.094395 9.021990 8.130649 6.267570 7.450461 7.550943 8.317467 6.349161 6.690661 7.727962 8.435013 9.588992 9.986429 10.095008 3.147763 2.597952 3.081563 2.525031 1.767824 0.000000 4.104287 5.181509 8.945997 6.255825 8.351377 7.933932 7.557454 8.719135 10.251404 2.777717 2.179389 5.096902 1.094380 9.350260 8.541281 6.948649 7.999953 7.534761 8.221209 6.370982 7.841521 8.745129 9.605901 10.321355 10.638859 11.005080 2.601755 3.146020 2.525085 3.081591 1.767770 1.769307 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0456,-.5548,-.4036;.8368,-.7562,1.5143;-3.1835,1.101,-.4166;.1725,-1.7686,-.4348;-2.2794,-1.2516,-.4834;-2.1865,.1532,.11;-1.1617,-2.1784,.0049;-2.8798,2.4435,.0902;-4.5393,.7267,0;3.0334,.2399,.3086;4.1035,.6386,-.6892;.99,-1.0049,.3194;5.1897,1.486,-.0231;-3.2286,-1.7229,-.2131;-2.2465,-1.1955,-1.5771;-1.2011,.5712,-.1109;-2.2636,.0863,1.2106;-1.1507,-2.2299,1.094;-1.3374,-3.1889,-.3684;.3594,-1.78,-1.429;-1.8813,2.7491,-.2301;-2.9161,2.4928,1.1924;-3.6005,3.1634,-.3039;-4.6333,.6642,1.0985;-4.825,-.2372,-.4219;-5.2524,1.4715,-.3593;3.449,-.3603,1.1218;2.5393,1.1162,.735;4.5431,-.2657,-1.1218;3.6376,1.1978,-1.5067;5.957,1.7708,-.7472;4.7707,2.404,.4004;5.6798,.936,.7862; 1.2386824 0.2989144 0.2587150 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= 406 RedAO= T EigKep= 1.42D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.198398478159 -615.198398478 1 6.124653358410e+02 -3.112091976700e+03 1.045461465344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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 5.5716 222.53 0.0043 0.000 52 53 0.63865 52 54 0.18161 52 55 -0.21497 -614.993645175 2 Singlet-A 5.9595 208.04 0.0042 0.000 52 54 0.52651 52 55 0.14722 52 56 -0.37967 52 57 -0.16295 52 58 -0.11289 3 Singlet-A 5.9797 207.34 0.0058 0.000 52 53 0.26286 52 54 -0.14570 52 55 0.61231 4 Singlet-A 6.0651 204.42 0.0965 0.000 52 55 -0.12363 52 56 -0.35020 52 57 0.53649 52 59 0.18607 52 60 0.10531 52 62 -0.12405 5 Singlet-A 6.2747 197.59 0.0042 0.000 52 54 -0.10996 52 55 -0.13100 52 56 -0.27884 52 57 -0.24352 52 58 0.57348 6 Singlet-A 6.3295 195.88 0.0039 0.000 52 54 0.38900 52 56 0.34241 52 57 0.25082 52 58 0.36382 7 Singlet-A 6.5595 189.01 0.0054 0.000 51 53 0.62787 51 55 0.21952 51 56 0.10607 52 61 -0.12804 8 Singlet-A 6.5650 188.86 0.0112 0.000 51 53 0.17787 52 57 -0.14827 52 59 0.27883 52 61 0.50177 52 62 -0.27980 9 Singlet-A 6.6160 187.40 0.0193 0.000 52 56 0.13021 52 59 0.47985 52 61 -0.40145 52 62 -0.20202 52 63 -0.14520 10 Singlet-A 6.6575 186.23 0.0058 0.000 52 57 -0.11601 52 59 -0.14481 52 60 0.54929 52 62 -0.28043 52 64 0.18682 52 65 -0.13304 PT3830.700S 2022-12-16T15:38:30.000 -19.16577 -19.10686 -14.33986 -14.30543 -10.32718 -10.22037 -10.20224 -10.18272 -10.17592 -10.17528 -10.16503 -10.16189 -10.15470 -1.11183 -1.02046 -0.93486 -0.91590 -0.79445 -0.77198 -0.71014 -0.69679 -0.67857 -0.62402 -0.59512 -0.58418 -0.57493 -0.55136 -0.50227 -0.49421 -0.47721 -0.47005 -0.45778 -0.44920 -0.44228 -0.43509 -0.41496 -0.40770 -0.39414 -0.38582 -0.38209 -0.37870 -0.36600 -0.35947 -0.35196 -0.34015 -0.33712 -0.33629 -0.33075 -0.31033 -0.29797 -0.26520 -0.22358 0.00741 0.01769 0.02096 0.02467 0.02606 0.03117 0.03925 0.04186 0.04566 0.05045 0.05572 0.05921 0.06408 0.07038 0.07387 0.07806 0.08154 0.08854 0.08996 0.09254 0.09690 0.10307 0.10662 0.11439 0.11863 0.12324 0.13231 0.13462 0.13668 0.13963 0.14518 0.14909 0.15607 0.16139 0.16763 0.17382 0.17725 0.18428 0.18686 0.18889 0.19526 0.20157 0.20457 0.20908 0.21199 0.21538 0.22233 0.22446 0.22708 0.23384 0.23700 0.24038 0.24153 0.24400 0.24996 0.25234 0.25605 0.26095 0.26391 0.26753 0.26907 0.27233 0.27558 0.27672 0.28271 0.28591 0.28879 0.29254 0.30540 0.31380 0.32031 0.32115 0.32369 0.32835 0.33600 0.34497 0.35538 0.36373 0.37590 0.38095 0.39496 0.40903 0.41369 0.42282 0.42914 0.44044 0.44969 0.45509 0.46573 0.47266 0.48645 0.49608 0.51274 0.51591 0.52895 0.53679 0.54474 0.55629 0.56257 0.57345 0.58059 0.58793 0.60438 0.61436 0.63305 0.63995 0.64621 0.65032 0.65182 0.65633 0.65829 0.67058 0.67384 0.67751 0.68048 0.69276 0.69710 0.69933 0.70992 0.71763 0.72193 0.72705 0.73417 0.74294 0.74556 0.75408 0.75731 0.76882 0.77480 0.78206 0.79064 0.80594 0.84547 0.85667 0.88262 0.90155 0.92154 0.92180 0.94200 0.95808 0.96259 0.98025 0.98830 1.00761 1.01705 1.02571 1.04653 1.06472 1.08771 1.10885 1.12691 1.14997 1.16223 1.16752 1.18960 1.20426 1.20993 1.24079 1.24964 1.25575 1.26544 1.27843 1.29478 1.29812 1.32231 1.35194 1.37680 1.39795 1.41331 1.44031 1.46714 1.46751 1.48155 1.48613 1.50534 1.51649 1.52294 1.53744 1.54387 1.54547 1.55469 1.55906 1.57025 1.58222 1.59032 1.59623 1.59965 1.60723 1.61227 1.62243 1.63235 1.65025 1.66123 1.66980 1.67738 1.68137 1.68814 1.70464 1.70969 1.71382 1.72547 1.72960 1.74840 1.75338 1.76313 1.77250 1.79243 1.80394 1.82296 1.83480 1.83981 1.85185 1.86996 1.88379 1.89461 1.90117 1.92518 1.92971 1.97414 1.99143 2.00466 2.01667 2.04923 2.05715 2.07075 2.09145 2.11441 2.12979 2.13503 2.14624 2.14679 2.16110 2.17287 2.19692 2.20206 2.21971 2.24328 2.31259 2.31597 2.32423 2.33537 2.33969 2.35833 2.39298 2.41075 2.42082 2.44691 2.44992 2.46585 2.47110 2.48879 2.51101 2.51159 2.52587 2.52883 2.53435 2.54359 2.54616 2.56589 2.57603 2.59046 2.60255 2.60984 2.62218 2.62706 2.64081 2.64760 2.65010 2.66367 2.67217 2.69143 2.69359 2.70900 2.71819 2.72870 2.74787 2.75130 2.75920 2.77463 2.77901 2.80322 2.81328 2.82398 2.84258 2.86650 2.88133 2.89355 2.91315 2.92859 2.94247 2.94978 2.98212 3.01454 3.05230 3.06793 3.07675 3.08415 3.09040 3.13257 3.16024 3.21726 3.31494 3.35088 3.35863 3.37764 3.40976 3.54399 3.55537 3.60580 3.65021 3.72332 3.77786 3.78640 3.78906 3.80231 3.81717 3.82353 3.82577 3.83854 3.84253 3.84442 3.85284 3.86958 3.98170 4.06249 4.10780 4.11724 4.17918 4.22340 4.31026 4.35146 4.81444 4.85447 4.87376 4.92742 5.01993 5.08353 5.23157 5.38947 5.69474 5.87056 23.83156 23.86311 23.87057 23.89548 23.90411 23.92896 23.94505 23.96109 23.97710 35.53376 35.61854 49.91635 50.02311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.161147 -0.483346 -0.090668 -0.285676 -0.214676 -0.313648 -0.299828 -0.338099 -0.369604 -0.202632 -0.104955 0.142909 -0.580993 0.165200 0.167270 0.160124 0.149819 0.177808 0.178273 0.318554 0.148367 0.132944 0.146277 0.134388 0.152141 0.147277 0.180641 0.182949 0.153535 0.153504 0.155441 0.149010 0.148842 -0.00000 -0.2287 -0.4478 -2.5133 2.5631 -70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517 8.8280 2.3888 -11.2168 5.9142 -4.5182 5.2517 25.4744 -10.5843 -13.9342 -9.7544 2.4274 11.6051 5.9522 -5.9175 -6.1193 -4.2832 -4412.3972 -1008.3694 -316.5962 -7.7548 -21.6643 -3.9735 8.1387 -20.4129 20.1464 -919.1521 -859.0941 -221.7026 -3.7039 0.2699 12.7053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum propamocarb CONF399 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1983985 RMSD=3.015e-09 PG=C01 [X(C9H20N2O2)] 0 -1.9895177828 0.4622220085 -0.5873491621 0 -0.773989702 1.2015478805 1.1891330188 0 3.1552690796 -1.345925851 0.0012207926 0 -0.0610479016 1.5197395895 -0.9685912435 0 2.3636668475 0.9045802936 -0.8142457476 0 2.2038480354 -0.2370785879 0.1883256349 0 1.2907024462 1.9869047797 -0.6588475147 0 2.7879957504 -2.4463135611 0.898776127 0 4.5269965394 -0.9206879561 0.3004976961 0 -3.0144269577 -0.0235437122 0.3226721777 0 -4.10138679 -0.6671535702 -0.5161819913 0 -0.9143831579 1.068957716 -0.0256708512 0 -5.2270054255 -1.2130222603 0.3650461591 0 3.3339307025 1.3939625842 -0.6907087788 0 2.3289338288 0.5093624854 -1.8355760711 0 1.1999484461 -0.6588091176 0.0943384102 0 2.2832529547 0.1685936314 1.2134324724 0 1.2813576151 2.3782471511 0.3588275609 0 1.5143939465 2.8200159544 -1.3275011594 0 -0.2464761604 1.2267216816 -1.9189184426 0 1.7763578389 -2.7920441548 0.675028569 0 2.821069604 -2.1484457848 1.9612509146 0 3.4741031554 -3.2850433251 0.7616672929 0 4.6229944868 -0.520607075 1.325180868 0 4.8583002361 -0.1518710791 -0.3979882677 0 5.2043134716 -1.7718374181 0.2040683711 0 -3.4017359519 0.8196135943 0.8999651882 0 -2.5626993425 -0.7427148652 1.0101398321 0 -4.4974178356 0.0741874814 -1.2174123918 0 -3.6619230104 -1.4751120692 -1.1096658254 0 -6.0064152807 -1.6762646947 -0.2449648109 0 -4.8522631021 -1.9693364095 1.0616502718 0 -5.6911177558 -0.4153070682 0.9531933559 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9895,.4622,-.5873;-.774,1.2015,1.1891;3.1553,-1.3459,.0012;-.061,1.5197,-.9686;2.3637,.9046,-.8142;2.2038,-.2371,.1883;1.2907,1.9869,-.6588;2.788,-2.4463,.8988;4.527,-.9207,.3005;-3.0144,-.0235,.3227;-4.1014,-.6672,-.5162;-.9144,1.069,-.0257;-5.227,-1.213,.365;3.3339,1.394,-.6907;2.3289,.5094,-1.8356;1.1999,-.6588,.0943;2.2833,.1686,1.2134;1.2814,2.3782,.3588;1.5144,2.82,-1.3275;-.2465,1.2267,-1.9189;1.7764,-2.792,.675;2.8211,-2.1484,1.9613;3.4741,-3.285,.7617;4.623,-.5206,1.3252;4.8583,-.1519,-.398;5.2043,-1.7718,.2041;-3.4017,.8196,.9;-2.5627,-.7427,1.0101;-4.4974,.0742,-1.2174;-3.6619,-1.4751,-1.1097;-6.0064,-1.6763,-.245;-4.8523,-1.9693,1.0616;-5.6911,-.4153,.9532; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF39 #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 propamocarb CONF399 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 687 A 687 974 765 52 52 838.9895974735 33 33 33 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 -0.0277548277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.275961 0.000000 5.484947 4.831132 0.000000 2.232193 2.294625 4.415571 0.000000 4.381481 3.734515 2.521190 2.506289 0.000000 4.321459 3.455254 1.473008 3.091055 1.527768 0.000000 3.617957 2.880064 3.875572 1.463357 1.531936 2.549047 0.000000 5.787295 5.106754 1.466748 5.228163 3.787214 2.393050 4.931684 0.000000 6.720541 5.778755 1.466980 5.349432 3.042080 2.424237 4.455114 2.389476 0.000000 1.454148 2.696509 6.318004 3.573728 5.574755 5.224370 4.851744 6.314255 7.594632 0.000000 2.395943 4.179918 7.306674 4.616440 6.660038 6.359032 6.011573 7.254730 8.670654 1.516375 0.000000 1.356291 1.230056 4.732278 1.349253 3.375571 3.387461 2.471020 5.188385 5.802903 2.392715 3.662195 0.000000 3.767602 5.132116 8.391219 5.994472 7.968267 7.496751 7.332694 8.126876 9.758595 2.512401 1.530213 4.894773 0.000000 5.405361 4.521707 2.831550 3.408653 1.093695 2.170273 2.127763 4.191924 2.786306 6.583154 7.717681 4.312317 9.011138 0.000000 4.495477 4.388180 2.738384 2.735788 1.095682 2.160787 2.155399 4.052584 3.382209 5.787359 6.668884 3.756063 8.056151 1.761606 0.000000 3.448783 2.925053 2.074627 2.732399 2.150338 1.092934 2.752331 2.522734 3.343700 4.268098 5.336381 2.733126 6.456483 3.063340 2.522658 0.000000 4.646031 3.227122 2.126885 3.475999 2.158616 1.105314 2.792283 2.681700 2.656006 5.375480 6.667358 3.545548 7.683268 2.496239 3.068332 1.763665 0.000000 3.907049 2.509677 4.184363 2.073916 2.172369 2.778487 1.090366 5.083098 4.628234 4.921755 6.246122 2.585219 7.433441 2.506671 3.066847 3.049638 2.572297 0.000000 4.287705 3.766907 4.670444 2.074018 2.157218 3.481222 1.091426 5.857696 5.071392 5.596349 6.659999 3.264954 8.035955 2.397884 2.502146 3.771303 3.752003 1.758741 0.000000 2.322871 3.152600 4.677320 1.011615 2.852529 3.547855 2.128045 5.535215 5.685351 3.774844 4.518271 2.013796 5.997876 3.788902 2.674750 3.114574 4.163026 2.974628 2.447248 0.000000 5.134751 4.766272 2.108713 4.966792 4.028387 2.635807 4.985322 1.092247 3.347874 5.544400 6.362549 4.757983 7.185854 4.670538 4.184228 2.284763 3.051589 5.203549 5.964392 5.193351 0.000000 6.037607 4.974241 2.144165 5.508735 4.151333 2.679095 5.129139 1.103935 2.678745 6.422863 7.500154 5.315369 8.257990 4.454725 4.660691 2.886592 2.493422 5.042759 6.099910 5.988097 1.777642 0.000000 6.761139 6.193426 2.107157 6.211041 4.611889 3.351471 5.880352 1.092250 2.628961 7.275378 8.116298 6.231857 8.953204 4.901239 4.738629 3.537543 3.681009 6.086318 6.743651 6.433061 1.769998 1.776881 0.000000 6.953348 5.666724 2.142018 5.600416 3.422407 2.687954 4.618242 2.693954 1.104199 7.718957 8.917787 5.917269 9.920877 3.064486 4.039051 3.640236 2.441695 4.528105 5.278246 6.106479 3.699387 2.510254 3.046245 0.000000 6.877905 6.006112 2.117888 5.226840 2.740904 2.719769 4.167753 3.351451 1.090286 7.906684 8.975270 5.912099 10.169644 2.190660 2.983552 3.725978 3.054545 4.446210 4.569225 5.502044 4.197648 3.701706 3.616292 1.777821 0.000000 7.574204 6.749184 2.102649 6.319307 4.033540 3.370241 5.494462 2.603100 1.092022 8.403469 9.398678 6.749914 10.447517 3.784342 4.199027 4.157621 3.649203 5.712857 6.086570 6.573396 3.607424 2.984858 2.365235 1.777752 1.762523 0.000000 2.081872 2.671056 6.963592 3.891256 6.015447 5.748530 5.080496 6.998504 8.139583 1.092790 2.169207 2.665689 2.783766 6.944734 6.357674 4.900027 5.730723 4.965233 5.756001 4.250589 6.317224 6.975601 8.009026 8.146981 8.417640 9.014653 0.000000 2.081437 2.647957 5.837546 3.910542 5.505547 4.863231 5.008498 5.616457 7.127346 1.092647 2.168623 2.659325 2.781342 6.498348 5.796022 3.873403 4.935085 4.994135 5.897483 4.221724 4.810350 5.644968 6.555010 7.196025 7.576487 7.876251 1.776792 0.000000 2.614787 4.574529 7.878160 4.672570 6.922902 6.854192 6.121505 7.994275 9.205101 2.140251 1.094601 3.904863 2.166421 7.959224 6.868084 5.892195 7.203847 6.417746 6.610112 4.459927 7.152404 8.282769 8.873913 9.486858 9.394255 9.977575 2.497892 3.061446 0.000000 2.612091 4.559511 6.908319 4.685653 6.485209 6.133904 6.059480 6.824846 8.327926 2.139601 1.094600 3.898245 2.166322 7.572918 6.352594 5.074817 6.591181 6.437459 6.729772 4.429455 5.873188 7.205075 7.596092 8.687889 8.651685 8.967948 3.061385 2.497654 1.763516 0.000000 4.563531 6.141394 9.170943 6.788628 8.777421 8.346701 8.175453 8.901842 10.574554 3.464923 2.172786 5.789052 1.092788 9.842106 8.762708 7.285741 8.616787 8.361535 8.828986 6.663809 7.915991 9.111248 9.668594 10.806723 10.972203 11.220125 3.784789 3.782325 2.507351 2.506953 0.000000 4.102071 5.167502 8.101464 6.265084 7.990496 7.317931 7.506529 7.656866 9.468343 2.776660 2.179232 5.091208 1.094395 9.021990 8.130649 6.267570 7.450461 7.550943 8.317467 6.349161 6.690661 7.727962 8.435013 9.588992 9.986429 10.095008 3.147763 2.597952 3.081563 2.525031 1.767824 0.000000 4.104287 5.181509 8.945997 6.255825 8.351377 7.933932 7.557454 8.719135 10.251404 2.777717 2.179389 5.096902 1.094380 9.350260 8.541281 6.948649 7.999953 7.534761 8.221209 6.370982 7.841521 8.745129 9.605901 10.321355 10.638859 11.005080 2.601755 3.146020 2.525085 3.081591 1.767770 1.769307 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0456,-.5548,-.4036;.8368,-.7562,1.5143;-3.1835,1.101,-.4166;.1725,-1.7686,-.4348;-2.2794,-1.2516,-.4834;-2.1865,.1532,.11;-1.1617,-2.1784,.0049;-2.8798,2.4435,.0902;-4.5393,.7267,0;3.0334,.2399,.3086;4.1035,.6386,-.6892;.99,-1.0049,.3194;5.1897,1.486,-.0231;-3.2286,-1.7229,-.2131;-2.2465,-1.1955,-1.5771;-1.2011,.5712,-.1109;-2.2636,.0863,1.2106;-1.1507,-2.2299,1.094;-1.3374,-3.1889,-.3684;.3594,-1.78,-1.429;-1.8813,2.7491,-.2301;-2.9161,2.4928,1.1924;-3.6005,3.1634,-.3039;-4.6333,.6642,1.0985;-4.825,-.2372,-.4219;-5.2524,1.4715,-.3593;3.449,-.3603,1.1218;2.5393,1.1162,.735;4.5431,-.2657,-1.1218;3.6376,1.1978,-1.5067;5.957,1.7708,-.7472;4.7707,2.404,.4004;5.6798,.936,.7862; 1.2386824 0.2989144 0.2587150 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= 687 RedAO= T EigKep= 9.56D-06 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 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= 750 750 750 750 750 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.203623282043 -615.237839720123 -0.034216438080 -615.237856528269 -0.000016808145 -615.237993276719 -0.000136748451 -615.237998748189 -0.000005471470 -615.238000641157 -0.000001892968 -615.238000724520 -0.000000083363 -615.238000737723 -0.000000013202 -615.238000737944 -0.000000000221 -615.238000738022 -0.000000000078 -615.238000738 10 6.123251673446e+02 -3.112153627396e+03 1.045623682277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323436788 LenY= 11322850798 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. PT3225.800S 2022-12-16T15:45:22.000 -19.16505 -19.10498 -14.33834 -14.30538 -10.32336 -10.21847 -10.20052 -10.18141 -10.17450 -10.17382 -10.16381 -10.16056 -10.15356 -1.10785 -1.01670 -0.93243 -0.91433 -0.79304 -0.77081 -0.70851 -0.69583 -0.67726 -0.62286 -0.59405 -0.58274 -0.57406 -0.54936 -0.50124 -0.49282 -0.47630 -0.46922 -0.45650 -0.44843 -0.44153 -0.43407 -0.41417 -0.40696 -0.39336 -0.38506 -0.38142 -0.37790 -0.36536 -0.35885 -0.35118 -0.33945 -0.33687 -0.33583 -0.33000 -0.30962 -0.29673 -0.26480 -0.22401 0.00633 0.01664 0.01952 0.02383 0.02498 0.03190 0.03789 0.04049 0.04446 0.04938 0.05412 0.05778 0.06267 0.06900 0.07200 0.07644 0.07927 0.08653 0.08783 0.08991 0.09434 0.10118 0.10486 0.11237 0.11663 0.12063 0.13023 0.13192 0.13452 0.13622 0.14088 0.14612 0.15359 0.15663 0.16390 0.16860 0.17388 0.17973 0.18271 0.18317 0.19073 0.19637 0.19742 0.20211 0.20827 0.20948 0.21556 0.21742 0.21980 0.22560 0.22801 0.22896 0.23315 0.23740 0.23896 0.24524 0.24956 0.25215 0.25594 0.25751 0.26056 0.26579 0.26706 0.26908 0.27225 0.27745 0.28037 0.28560 0.29579 0.30014 0.30262 0.30742 0.31138 0.31492 0.32049 0.32763 0.32971 0.33917 0.34482 0.34827 0.35019 0.35606 0.36627 0.37151 0.37458 0.38072 0.38397 0.39525 0.39820 0.40340 0.40713 0.40970 0.41457 0.42403 0.42956 0.43445 0.44063 0.45318 0.45530 0.46479 0.46481 0.47871 0.48389 0.49261 0.49946 0.50784 0.51370 0.51916 0.52322 0.53266 0.53911 0.54667 0.54893 0.55662 0.55809 0.56202 0.57049 0.57463 0.58710 0.59199 0.59501 0.60132 0.60833 0.61042 0.61643 0.61763 0.62353 0.63031 0.63324 0.63715 0.64324 0.64884 0.65259 0.65651 0.66726 0.66914 0.67412 0.68279 0.68603 0.68679 0.70233 0.71145 0.71684 0.72028 0.72283 0.73146 0.73238 0.73738 0.74177 0.74588 0.75422 0.76774 0.77312 0.78300 0.78894 0.80134 0.80878 0.81027 0.82565 0.82812 0.83938 0.84839 0.86003 0.86368 0.86728 0.86985 0.88451 0.88940 0.89662 0.90244 0.91508 0.92425 0.93706 0.94347 0.95166 0.96361 0.98049 0.99240 1.00307 1.00755 1.01803 1.02174 1.02895 1.04373 1.05356 1.05962 1.06687 1.06823 1.07178 1.07512 1.08883 1.09045 1.10902 1.11246 1.11799 1.12048 1.12900 1.13032 1.13613 1.14388 1.14813 1.15761 1.16808 1.17106 1.17774 1.18128 1.18904 1.19160 1.19918 1.21034 1.21108 1.21590 1.22222 1.22834 1.23130 1.23638 1.24419 1.25180 1.25474 1.26036 1.27339 1.28605 1.28789 1.29207 1.29829 1.31238 1.32059 1.33043 1.33148 1.33929 1.34246 1.34893 1.35181 1.36255 1.36663 1.37816 1.38892 1.40000 1.40444 1.40983 1.42247 1.42612 1.43642 1.44791 1.45122 1.46317 1.46607 1.47561 1.48277 1.48857 1.49945 1.50147 1.50583 1.50906 1.52091 1.52889 1.53258 1.53886 1.54138 1.56753 1.57855 1.58241 1.59300 1.59861 1.60439 1.61590 1.62809 1.63220 1.65245 1.66262 1.66858 1.68165 1.70968 1.71334 1.73019 1.75863 1.77769 1.78715 1.79310 1.80937 1.82074 1.83078 1.85082 1.87238 1.87741 1.89174 1.89781 1.91941 1.92323 1.92712 1.93602 1.95124 1.95867 1.96274 1.97630 1.99138 2.01048 2.02323 2.04504 2.04751 2.05364 2.06674 2.07577 2.09189 2.11449 2.13319 2.13761 2.14693 2.16197 2.19541 2.20976 2.23544 2.24393 2.25333 2.26331 2.26858 2.27960 2.29677 2.29981 2.33144 2.35654 2.36224 2.40391 2.42745 2.43890 2.45776 2.46223 2.48699 2.50338 2.52791 2.56175 2.63836 2.64428 2.65079 2.67833 2.70150 2.70525 2.73424 2.74817 2.76508 2.79020 2.79896 2.80605 2.81958 2.82570 2.84131 2.85931 2.87704 2.88141 2.88796 2.90113 2.92783 2.93493 2.94575 2.95447 2.95956 2.97068 2.98181 2.98764 2.99974 3.01207 3.02053 3.02680 3.04149 3.05900 3.06372 3.07594 3.09610 3.11212 3.12758 3.13258 3.14261 3.15471 3.16634 3.17546 3.19466 3.19988 3.20860 3.21368 3.21492 3.22243 3.23568 3.23973 3.24791 3.25664 3.26489 3.27583 3.28719 3.29306 3.29842 3.30418 3.32075 3.32567 3.34060 3.34488 3.36390 3.37085 3.39324 3.40480 3.41409 3.44373 3.45059 3.46537 3.48324 3.49947 3.51941 3.53792 3.54644 3.56057 3.57923 3.59193 3.59630 3.61308 3.62247 3.63701 3.65642 3.66639 3.67641 3.68898 3.70480 3.73495 3.75010 3.75767 3.77498 3.79561 3.82265 3.84484 3.85983 3.86950 3.88014 3.89647 3.89748 3.92506 3.93612 3.94738 3.96929 3.98238 3.98865 3.99287 4.00456 4.03969 4.05188 4.06993 4.09297 4.09711 4.10741 4.13416 4.14974 4.17343 4.18492 4.21238 4.22881 4.23953 4.25330 4.27909 4.29432 4.29779 4.30209 4.30551 4.32649 4.32962 4.33570 4.34096 4.35049 4.35759 4.37178 4.37662 4.38927 4.41088 4.42082 4.42713 4.44242 4.45186 4.45752 4.48327 4.49053 4.52130 4.53253 4.54337 4.55221 4.55408 4.55674 4.57565 4.58100 4.59089 4.60245 4.62303 4.64079 4.64712 4.64835 4.67205 4.68989 4.69810 4.70649 4.72125 4.73012 4.74545 4.75447 4.78212 4.78975 4.81390 4.83939 4.87118 4.88079 4.92345 4.94346 4.96572 4.98232 5.00361 5.00757 5.06152 5.09724 5.10754 5.12152 5.16010 5.21263 5.22965 5.26333 5.27734 5.31547 5.39901 5.40444 5.45567 5.50374 5.52232 5.53014 5.58414 5.59487 5.60009 5.61728 5.62729 5.68430 5.73953 5.76679 5.77403 5.78516 5.79114 5.79647 5.79776 5.80685 5.83136 5.83664 5.86802 5.88767 5.89154 5.91267 5.91747 5.95912 6.00805 6.05272 6.13514 6.28127 6.32248 6.40553 6.74192 7.04215 7.09746 7.15556 7.20469 7.22158 7.23836 7.25457 7.29647 7.30595 7.32036 7.34733 7.35588 7.37322 7.38729 7.40316 7.42287 7.43145 7.51168 7.51703 7.60025 7.61375 7.73461 7.75568 7.79222 7.82498 7.84465 7.87564 7.93946 7.97556 7.99467 8.03412 8.03866 8.05860 8.08557 8.09842 8.12280 8.14822 8.17143 8.18890 8.20273 8.28939 8.30803 8.38226 8.47442 8.49018 8.59641 8.62914 10.38847 10.63529 10.64592 10.65965 10.71952 10.82934 11.19509 11.29327 11.34010 11.37020 14.40410 14.41692 14.45383 14.47661 14.54504 14.67608 14.80377 14.99858 15.09397 15.21015 24.22014 24.27977 24.35782 24.36311 24.41004 24.46118 24.53720 24.54595 25.17913 35.99402 36.15527 50.23001 50.46794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.619891 -0.837900 -0.709645 -0.865034 -0.061660 -0.138365 -0.068013 -0.188403 -0.199021 -0.117831 -0.038058 1.222865 -0.598261 0.161052 0.149560 0.175675 0.146300 0.175848 0.149809 0.262347 0.150354 0.140812 0.144946 0.139584 0.152426 0.146923 0.171227 0.180058 0.144984 0.144722 0.152949 0.164925 0.164716 -0.00000 -0.2099 -0.4866 -2.6402 2.6929 -70.3416 -76.5826 -89.8695 5.7340 -4.5519 5.1742 8.5896 2.3486 -10.9383 5.7340 -4.5519 5.1742 26.0391 -11.3343 -14.0633 -9.1709 1.7728 10.3556 5.7200 -5.8611 -6.2655 -4.0488 -4420.2773 -1008.5631 -315.6069 -9.4973 -22.0656 -3.9890 7.7864 -19.8380 19.6359 -920.0306 -857.1085 -221.4561 -4.2513 0.2998 12.0807 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Single Point propamocarb CONF399 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2380007 RMSD=5.190e-09 Dipole=0.092327,-0.1484074,-1.0449511 Quadrupole=6.7741988,-1.9674301,-4.8067687,4.831804,1.7820549,-6.0377398 PG=C01 [X(C9H20N2O2)] 0 -1.9895177828 0.4622220085 -0.5873491621 0 -0.773989702 1.2015478805 1.1891330188 0 3.1552690796 -1.345925851 0.0012207926 0 -0.0610479016 1.5197395895 -0.9685912435 0 2.3636668475 0.9045802936 -0.8142457476 0 2.2038480354 -0.2370785879 0.1883256349 0 1.2907024462 1.9869047797 -0.6588475147 0 2.7879957504 -2.4463135611 0.898776127 0 4.5269965394 -0.9206879561 0.3004976961 0 -3.0144269577 -0.0235437122 0.3226721777 0 -4.10138679 -0.6671535702 -0.5161819913 0 -0.9143831579 1.068957716 -0.0256708512 0 -5.2270054255 -1.2130222603 0.3650461591 0 3.3339307025 1.3939625842 -0.6907087788 0 2.3289338288 0.5093624854 -1.8355760711 0 1.1999484461 -0.6588091176 0.0943384102 0 2.2832529547 0.1685936314 1.2134324724 0 1.2813576151 2.3782471511 0.3588275609 0 1.5143939465 2.8200159544 -1.3275011594 0 -0.2464761604 1.2267216816 -1.9189184426 0 1.7763578389 -2.7920441548 0.675028569 0 2.821069604 -2.1484457848 1.9612509146 0 3.4741031554 -3.2850433251 0.7616672929 0 4.6229944868 -0.520607075 1.325180868 0 4.8583002361 -0.1518710791 -0.3979882677 0 5.2043134716 -1.7718374181 0.2040683711 0 -3.4017359519 0.8196135943 0.8999651882 0 -2.5626993425 -0.7427148652 1.0101398321 0 -4.4974178356 0.0741874814 -1.2174123918 0 -3.6619230104 -1.4751120692 -1.1096658254 0 -6.0064152807 -1.6762646947 -0.2449648109 0 -4.8522631021 -1.9693364095 1.0616502718 0 -5.6911177558 -0.4153070682 0.9531933559