Gaussian 16 GINC-DEPAZ19 APULGAR Optimization imazaquin CONF1 water EM64L-G16RevC.01 2-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 82 82 608 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H17N3O3)] C1[X(C17H17N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 294.2001999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1438,2.9104,.1854;.1339,-2.8466,1.3777;.4087,-2.877,-.8446;1.7098,-.3224,.3912;1.1142,1.8216,.1474;-1.5249,1.0871,.0787;2.9381,.4578,.3893;3.8427,.051,-.799;2.4704,1.9011,.2257;3.6518,.3272,1.7329;4.257,-1.4137,-.7275;3.1959,.3448,-2.1494;.7462,.4931,.2367;-.6661,.1057,.1478;-1.0412,-1.2609,.1317;-2.8431,.8111,-.0112;-3.3215,-.5209,-.0362;-2.3717,-1.5583,.039;-.061,-2.3901,.1531;-3.7653,1.8777,-.0846;-4.7082,-.7623,-.1371;-5.1045,1.6162,-.1808;-5.5811,.2883,-.2084;4.7423,.6686,-.7102;4.5871,.8868,1.7211;3.0338,.7119,2.545;3.8792,-.7139,1.9531;4.7687,-1.663,.2017;3.3977,-2.0778,-.8292;4.9445,-1.6412,-1.5432;3.8631,.0353,-2.9547;2.993,1.4061,-2.3005;2.2602,-.2021,-2.2784;.4741,2.5946,.0299;-2.7101,-2.5875,.0182;-3.3939,2.8937,-.0635;-5.0653,-1.784,-.1581;-5.8102,2.4341,-.2373;-6.6443,.1059,-.2871;.7472,-3.6,1.3655; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3774124/Gau-18162.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3774124/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/ #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 imazaquin CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2141 1.3213 0.9716 1.2054 1.4552 1.2717 1.3608 1.3814 1.0105 1.3059 1.3498 1.5478 1.526 1.527 1.5238 1.5258 1.0949 1.0899 1.0906 1.0882 1.0897 1.0908 1.0908 1.0906 1.091 1.0915 1.4671 1.4173 1.3665 1.4954 1.4155 1.4119 1.4085 1.4112 1.0836 1.3678 1.082 1.3678 1.0826 1.411 1.0818 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 110.4468 107.1971 108.5377 126.3909 125.0657 119.4855 110.6958 104.3872 110.3373 110.2082 112.3272 108.5697 112.0549 112.4029 105.6433 109.9939 108.3583 108.1471 126.8325 128.3073 104.8566 110.343 111.1146 110.9505 108.2512 108.3034 107.7694 112.8104 111.5062 109.6794 108.0663 107.0946 107.4483 109.8495 112.876 111.8011 106.7171 107.1549 108.1579 115.0044 124.57 120.4251 115.9687 123.3607 120.6694 117.9261 123.6727 118.3504 121.5703 119.139 119.2906 117.6634 119.6229 122.7135 119.9938 120.8 119.2058 124.7539 111.7649 123.2669 119.9131 118.9571 121.1298 119.9626 119.144 120.8934 120.7959 119.8551 119.3489 120.4147 120.1013 119.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 38 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 18 19 18 19 17 35 17 35 2 3 2 3 18 21 18 21 22 36 22 36 15 35 15 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 3.0616 177.8744 -117.5693 0.9937 117.4622 -1.3998 178.3346 -179.8301 -0.4674 1.0032 -179.6341 1.2371 -178.5092 -179.5825 0.6712 179.7153 0.1077 -0.1699 179.9584 -61.1352 63.3395 -178.9325 -176.1022 -51.6274 66.1005 62.6982 -172.827 -55.0991 179.0633 -0.2867 -62.0419 118.6081 61.3737 -117.9763 178.2682 -61.6503 58.2281 54.2354 174.3169 -65.8047 -67.8991 52.1824 172.0608 -56.9766 64.8483 -176.2572 177.221 -60.9541 57.9404 59.1901 -178.9851 -60.0905 -179.5214 61.5163 -60.6962 -53.9169 -172.8793 64.9082 64.2445 -54.7178 -176.9303 175.6033 -4.7778 -4.6759 174.943 -0.0032 177.3573 -179.593 -2.2325 -0.0388 179.7142 -177.5429 2.21 95.787 -89.3099 -86.8629 88.0401 0.1265 -179.7142 179.9981 0.1573 179.771 -0.2197 -0.1037 179.9056 -0.0203 -179.7772 179.8152 0.0583 -0.0842 179.8481 -179.9166 0.0157 -0.0233 -179.9804 179.9672 0.0101 -0.0432 179.9278 -179.9742 -0.0032 0.0987 -179.8724 -179.9439 0.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 631 A 608 A 964 631 1923.1966967104 40 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= 608 RedAO= T EigKep= 1.14D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 7.82D-07 NBFU= 604 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00226 0.00402 0.00442 0.00547 0.00713 0.01013 0.01404 0.01788 0.01823 0.01934 0.01952 0.02009 0.02108 0.02128 0.02141 0.02230 0.02233 0.02280 0.02293 0.02369 0.02489 0.02670 0.02810 0.02877 0.03509 0.03835 0.04784 0.05070 0.05295 0.05438 0.05478 0.05672 0.05705 0.05747 0.05795 0.06117 0.07772 0.09802 0.14602 0.15173 0.15890 0.15976 0.15983 0.15998 0.16000 0.16000 0.16000 0.16003 0.16007 0.16013 0.16028 0.16048 0.16057 0.16199 0.16557 0.18085 0.18590 0.20843 0.21999 0.22416 0.23167 0.24209 0.24307 0.24612 0.24719 0.24980 0.25021 0.25081 0.25410 0.26683 0.29087 0.29605 0.29924 0.29976 0.31432 0.32999 0.33734 0.34268 0.34518 0.34718 0.34743 0.34761 0.34798 0.34820 0.34889 0.34950 0.35160 0.35555 0.35659 0.35700 0.35767 0.35782 0.35807 0.37437 0.39921 0.41264 0.42533 0.43254 0.43790 0.44523 0.45911 0.48576 0.49365 0.49622 0.50196 0.51465 0.53178 0.54538 0.55502 0.63557 0.72900 0.96492 1.00798 -3.39986790e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.31475 2.53718 1.83897 2.29370 2.78886 2.42081 2.58219 2.63853 1.91266 2.49092 2.57548 2.94814 2.90032 2.90047 2.89589 2.90060 2.07079 2.06394 2.06486 2.05952 2.06294 2.06609 2.06651 2.06563 2.06635 2.06591 2.78840 2.69430 2.59669 2.82689 2.69911 2.67732 2.67083 2.67799 2.04876 2.59954 2.04755 2.59895 2.04883 2.67656 2.04823 2.04784 1.90411 1.87003 1.89893 2.19582 2.18841 2.07846 1.93854 1.81913 1.92442 1.91314 1.96759 1.89466 1.96022 1.95562 1.83049 1.92454 1.89789 1.89077 2.20930 2.24012 1.83377 1.91521 1.92665 1.92929 1.89682 1.90396 1.89133 1.96428 1.93514 1.90975 1.89200 1.87782 1.88223 1.91611 1.95877 1.93810 1.87494 1.88245 1.89080 2.00248 2.17905 2.10109 2.02504 2.15087 2.10598 2.06509 2.14129 2.07238 2.12409 2.07867 2.08034 2.05398 2.08590 2.14316 2.09216 2.10400 2.08653 2.15768 1.96170 2.16132 2.09467 2.07146 2.11704 2.09502 2.07562 2.11254 2.10839 2.09142 2.08337 2.10203 2.09604 2.08512 0.00573 3.07405 -2.03474 0.02402 2.05439 -0.02999 -3.13521 3.13783 -0.00567 -0.01089 3.12879 0.02359 3.13059 -3.11091 -0.00391 -3.06029 0.02677 0.02338 -3.13192 -1.09482 1.08273 3.13011 -3.09568 -0.91813 1.12925 1.07497 -3.03066 -0.98328 3.12919 -0.01044 -1.07786 2.06569 1.07818 -2.06146 3.14067 -1.05235 1.03998 0.96314 3.05331 -1.13754 -1.15990 0.93027 3.02260 -1.00607 1.11645 -3.09278 3.08254 -1.07812 0.99583 1.01182 3.13434 -1.07489 3.12873 1.04488 -1.07436 -0.95728 -3.04113 1.12282 1.11779 -0.96606 -3.08530 2.70206 -0.38650 -0.40124 2.79339 -0.06058 2.97873 3.02403 -0.21985 0.04276 -3.13303 -3.00067 0.10673 2.11703 -1.09802 -1.12725 1.94088 -0.03825 3.12105 3.11707 -0.00682 -3.12388 0.01370 0.00435 -3.14126 0.00323 -3.10451 3.12649 0.01875 0.00402 -3.14062 -3.11892 0.01963 0.00095 3.14039 -3.13653 0.00292 0.00129 -3.14156 -3.13719 0.00314 -0.00386 3.13899 3.13987 -0.00047 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 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-0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00003 0.00005 -0.00031 -0.00029 -0.00007 -0.00001 0.00027 0.00033 0.00001 0.00001 -0.00003 -0.00002 -0.00007 -0.00006 -0.00004 -0.00009 -0.00008 -0.00006 -0.00009 -0.00009 -0.00007 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00014 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00015 -0.00016 -0.00017 -0.00015 -0.00018 -0.00019 -0.00017 -0.00004 -0.00003 -0.00011 -0.00010 0.00003 0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00005 -0.00002 0.00007 0.00005 0.00007 0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 2.31475 2.53720 1.83898 2.29368 2.78886 2.42081 2.58219 2.63853 1.91266 2.49091 2.57547 2.94814 2.90035 2.90047 2.89589 2.90059 2.07080 2.06394 2.06487 2.05953 2.06294 2.06610 2.06651 2.06563 2.06635 2.06591 2.78841 2.69432 2.59670 2.82692 2.69912 2.67733 2.67084 2.67801 2.04876 2.59953 2.04756 2.59895 2.04883 2.67657 2.04823 2.04784 1.90413 1.87001 1.89892 2.19583 2.18840 2.07847 1.93853 1.81914 1.92441 1.91316 1.96760 1.89465 1.96022 1.95563 1.83049 1.92454 1.89787 1.89078 2.20930 2.24012 1.83376 1.91521 1.92667 1.92929 1.89682 1.90396 1.89132 1.96426 1.93515 1.90976 1.89200 1.87781 1.88223 1.91612 1.95877 1.93811 1.87494 1.88245 1.89078 2.00250 2.17904 2.10107 2.02504 2.15087 2.10598 2.06508 2.14131 2.07238 2.12409 2.07868 2.08034 2.05399 2.08591 2.14315 2.09216 2.10400 2.08652 2.15769 1.96167 2.16133 2.09467 2.07146 2.11704 2.09502 2.07562 2.11255 2.10839 2.09143 2.08337 2.10203 2.09605 2.08511 0.00574 3.07404 -2.03478 0.02401 2.05436 -0.02994 -3.13523 3.13786 -0.00562 -0.01120 3.12850 0.02352 3.13058 -3.11064 -0.00358 -3.06027 0.02677 0.02335 -3.13194 -1.09489 1.08267 3.13007 -3.09577 -0.91821 1.12919 1.07488 -3.03075 -0.98335 3.12919 -0.01047 -1.07786 2.06567 1.07819 -2.06146 3.14051 -1.05250 1.03984 0.96301 3.05318 -1.13767 -1.16005 0.93012 3.02246 -1.00624 1.11629 -3.09293 3.08235 -1.07830 0.99566 1.01163 3.13416 -1.07506 3.12856 1.04471 -1.07451 -0.95745 -3.04129 1.12267 1.11761 -0.96624 -3.08546 2.70202 -0.38653 -0.40135 2.79328 -0.06055 2.97876 3.02405 -0.21981 0.04272 -3.13304 -3.00072 0.10671 2.11710 -1.09797 -1.12718 1.94094 -0.03823 3.12106 3.11708 -0.00681 -3.12389 0.01369 0.00435 -3.14126 0.00325 -3.10452 3.12652 0.01875 0.00401 -3.14062 -3.11893 0.01962 0.00094 3.14039 -3.13653 0.00292 0.00129 -3.14156 -3.13719 0.00314 -0.00385 3.13899 3.13988 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000672 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.861504e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2249 1.3426 0.9731 1.2138 1.4758 1.281 1.3664 1.3962 1.0121 1.3181 1.3629 1.5601 1.5348 1.5349 1.5324 1.5349 1.0958 1.0922 1.0927 1.0899 1.0917 1.0933 1.0935 1.0931 1.0935 1.0932 1.4756 1.4258 1.3741 1.4959 1.4283 1.4168 1.4133 1.4171 1.0842 1.3756 1.0835 1.3753 1.0842 1.4164 1.0839 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 109.0976 107.1446 108.8007 125.8111 125.3868 119.0871 111.07 104.2284 110.2613 109.6151 112.7348 108.556 112.3126 112.049 104.8792 110.2678 108.7411 108.333 126.5836 128.3492 105.0671 109.7337 110.3888 110.5402 108.6799 109.089 108.3654 112.5449 110.8751 109.4207 108.4034 107.5909 107.844 109.785 112.2292 111.0449 107.4264 107.8565 108.3348 114.7335 124.8502 120.3836 116.0263 123.2357 120.6636 118.321 122.687 118.7387 121.7014 119.0992 119.1948 117.6845 119.5133 122.794 119.8719 120.5501 119.5493 123.6261 112.3969 123.8344 120.0159 118.6862 121.2975 120.0357 118.9244 121.0396 120.8017 119.8297 119.3685 120.4374 120.094 119.4685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 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179.9314 -179.7098 0.1674 0.074 -179.9981 -179.7479 0.18 -0.2209 179.8507 179.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434676451 PCM SMD-Coulomb. 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10.223218 9.482802 7.682895 4.802838 4.303911 2.477742 2.481041 0.000000 7.383271 0.973143 2.334943 3.887181 5.841824 5.517970 5.086010 5.219638 6.205440 5.715573 4.560222 5.338937 4.498062 4.300839 3.205272 5.911993 5.228571 3.838509 1.898573 7.318580 6.205695 8.002486 7.517155 6.276498 6.675469 6.043473 5.226907 4.925145 3.485601 5.150237 5.806124 6.159420 4.498354 6.587747 3.591184 7.964923 6.069048 9.081502 8.322554 0.000000 C17H17N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.153,-2.9352,.3309;-.0777,3.1584,-.909;.5917,2.4823,1.1344;1.6385,.1614,-.6164;1.1163,-1.8336,.2971;-1.5858,-1.147,.028;2.8888,-.6187,-.5367;3.9269,.0793,.3955;2.4599,-1.9568,.0806;3.4401,-.8845,-1.9443;4.35,1.4546,-.1317;3.4179,.1967,1.8388;.7079,-.5649,-.1188;-.7082,-.1643,-.0118;-1.077,1.2129,-.0217;-2.9155,-.8482,.0298;-3.3818,.5001,-.0387;-2.4136,1.5295,-.0614;-.0807,2.3172,.1375;-3.8589,-1.9037,.0845;-4.7754,.7567,-.059;-5.2058,-1.6246,.0663;-5.6685,-.288,-.0082;4.7997,-.5833,.3907;4.3651,-1.461,-1.8752;2.7172,-1.452,-2.5353;3.6429,.0545,-2.4591;4.7739,1.4055,-1.1364;3.501,2.1434,-.1486;5.1121,1.8783,.5282;4.177,.6778,2.4609;3.2018,-.7793,2.2819;2.5105,.8046,1.8869;.5119,-2.545,.6882;-2.7343,2.565,-.0781;-3.4961,-2.9234,.1366;-5.1188,1.7837,-.112;-5.9249,-2.4345,.1071;-6.7343,-.0929,-.0237;.54,3.8884,-.7289; 0.5118988 0.1643472 0.1356387 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= 630 630 630 630 630 MxSgAt= 40 MxSgA2= 40. 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= 608 RedAO= T EigKep= 1.31D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.09D-07 NBFU= 604 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= 628 628 628 628 628 MxSgAt= 40 MxSgA2= 40. 1 -2.67384632e+00 1.16394377e+00 -6.51523553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008864090 0.013768399 -0.000929937 0.001566393 -0.005257715 0.014329412 0.006717962 -0.007683737 -0.012228951 0.003243596 -0.011984251 0.002033165 -0.002721356 0.008211784 -0.001247728 0.000146109 0.012416398 -0.000311726 0.006338360 0.000657842 0.001774454 0.003800347 0.000475759 -0.002142729 -0.002010777 -0.006287256 0.000791437 0.003239883 -0.000696232 0.005476346 0.002434964 -0.004594051 0.000438536 -0.001058533 0.001071234 -0.004919802 -0.012170182 -0.002451329 -0.000553396 0.008171965 -0.004269649 0.000990544 0.000094053 -0.001054568 -0.000836900 -0.003450734 0.003916080 -0.000293645 -0.001395895 -0.005293563 -0.000124979 -0.003066495 -0.005015610 0.000213936 -0.006897920 0.009559353 -0.000865485 0.001571612 0.004263638 0.000089000 -0.001091274 -0.004836966 -0.000026030 -0.004567358 0.002953326 -0.000342365 -0.005052273 0.000699300 -0.000377810 0.000056438 0.001079262 0.000616397 0.001028978 0.001591075 -0.000857495 -0.001733832 0.000833225 0.000403670 -0.000349858 -0.001447334 -0.000482234 0.000583244 -0.000026508 0.001404084 -0.001966350 -0.000373150 0.000064911 0.001226852 0.000056747 -0.001720952 0.001444073 -0.000768991 -0.001122939 -0.000725365 0.001934114 0.001014593 -0.001664969 -0.000964728 0.000929001 -0.000510594 0.001372986 -0.000202023 0.000155670 -0.000854153 0.000046924 0.000895413 0.000847588 0.000036515 -0.000042550 -0.001275705 0.000036849 -0.001052032 0.001125885 -0.000092191 -0.001524155 -0.000195170 -0.000071617 0.001472499 -0.001503330 -0.000938840 0.014329412 0.004058845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1048.38154488621 -1048.38154594544 -0.000001059234 -1048.38154592830 0.000000017144 -1048.38154596232 -0.000000034026 -1048.38154596269 -0.000000000361 -1048.38154596297 -0.000000000282 -1048.38154596301 -0.000000000040 -1048.38154596297 0.000000000041 -1048.38154596 8 1.043989174230e+03 -6.268409229738e+03 2.263981347504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245914408 LenY= 4245515616 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) PT140029.300S Thu Jun 2 20:31:51 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.494065 -0.094433 -0.292266 0.169898 -0.295856 0.145853 0.462390 0.059459 -0.045167 -0.416003 -0.664369 -0.479103 -0.455229 -0.333702 -0.276972 -1.066584 1.411704 0.502432 -0.350514 -0.339963 0.000757 -0.190655 -0.166068 0.170732 0.182847 0.173965 0.177357 0.154351 0.159487 0.157596 0.159118 0.151586 0.151484 0.381079 0.184487 0.163496 0.168181 0.173048 0.174326 0.325316 -0.00000 -19.18441 -19.13413 -19.12141 -14.36739 -14.33643 -14.31367 -10.33283 -10.29403 -10.26876 -10.24950 -10.22926 -10.22271 -10.21668 -10.21068 -10.20543 -10.18890 -10.18856 -10.18707 -10.18542 -10.18124 -10.16388 -10.15107 -10.15095 -1.12718 -1.07158 -1.04016 -1.01328 -0.97238 -0.89574 -0.86872 -0.84060 -0.81595 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3.38446 3.40281 3.42617 3.46131 3.48574 3.51221 3.52965 3.53828 3.57683 3.57921 3.59617 3.61391 3.65079 3.66776 3.75526 3.78129 3.80130 3.81759 3.82435 3.82903 3.83430 3.85779 3.86741 3.91573 3.93988 3.96711 3.98214 3.99656 4.02903 4.03110 4.07605 4.08721 4.09644 4.16909 4.19210 4.20636 4.26772 4.30460 4.34069 4.45100 4.52396 4.60713 4.82129 4.86143 4.91978 5.03364 5.10447 5.13515 5.15931 5.17715 5.27109 5.29729 5.41039 5.59929 5.80102 5.86030 23.59657 23.78827 23.81190 23.82104 23.84304 23.89069 23.91977 23.93219 23.96424 23.97761 23.97948 23.99572 24.00306 24.03023 24.11565 24.12495 24.18323 35.57811 35.70641 35.74988 49.88156 49.99424 50.04773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.501732 -0.133517 -0.291395 0.115280 -0.238369 0.120311 0.586327 -0.020156 0.007710 -0.351183 -0.671783 -0.491918 -0.365174 -0.365030 -0.031257 -0.978547 1.033951 0.233852 -0.279931 -0.327348 0.120941 -0.222781 -0.178289 0.171035 0.182693 0.176207 0.177258 0.156953 0.158303 0.157272 0.160547 0.151397 0.155854 0.377332 0.190383 0.166070 0.170646 0.175952 0.176705 0.325430 -0.00000 -2.99895248e+00 1.46354974e+00 -6.24618527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6226 3.7200 -1.5876 8.6292 -110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520 17.9538 -4.6885 -13.2653 13.0740 -6.0424 -3.5520 -172.6792 102.6481 -5.1734 -79.7933 57.7408 -13.9377 26.8717 -10.2812 -19.4955 5.2605 -6875.6136 -1990.1441 -646.9314 256.5363 -37.8551 235.6259 -65.9879 -11.2559 -11.8077 -1744.1405 -1507.1724 -496.9830 24.4352 -58.4700 -16.8088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1048.381546 5.793E-9 4.584E-6 13.5475618,-2.9872785,-10.5602833,-10.215145,2.5835108,-1.5555137 C01 [X(C17H17N3O3)] -2.9814411 -1.5176598 0.5775463 -0.000006730 -0.000000788 0.000000079 -0.000000752 0.000001457 0.000000679 0.000000826 0.000002602 0.000001995 0.000006901 -0.000009666 0.000003973 -0.000009590 -0.000000187 -0.000016646 0.000001645 -0.000000025 -0.000003665 -0.000003306 -0.000009327 0.000000701 -0.000001358 0.000005001 -0.000001675 0.000011625 0.000016914 0.000002275 -0.000002908 0.000006558 0.000006304 -0.000000620 -0.000000341 0.000005290 0.000005687 -0.000001751 0.000006255 -0.000000142 0.000006117 0.000003962 0.000000933 0.000005865 -0.000000857 -0.000002241 0.000002615 0.000000695 -0.000000239 -0.000001366 -0.000002585 0.000000546 -0.000001986 -0.000002572 0.000003619 -0.000004914 -0.000004313 0.000010451 -0.000010155 0.000000274 -0.000004036 -0.000001133 -0.000004071 -0.000003036 -0.000005377 -0.000003676 0.000000187 -0.000000794 -0.000005560 -0.000002217 -0.000007596 -0.000005632 0.000001569 0.000002212 0.000005721 -0.000003317 0.000002563 0.000001528 -0.000002982 0.000002700 0.000003224 -0.000003080 0.000001644 0.000003950 0.000001075 0.000006018 0.000004526 0.000001035 0.000002006 0.000003784 0.000002428 0.000003342 0.000003484 0.000003089 0.000002264 0.000003165 -0.000000974 0.000002246 0.000003554 0.000000160 0.000000346 0.000000579 -0.000004504 0.000001921 0.000007726 0.000000424 -0.000002593 -0.000002312 -0.000001652 -0.000002142 -0.000004617 0.000002032 -0.000004391 -0.000004435 -0.000003071 -0.000004280 -0.000006123 -0.000001168 -0.000003572 -0.000006212 0.000003693 -0.000002006 0.000001226 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1755,2.9427,-.225;-.0375,-3.2437,.4905;.561,-2.359,-1.4944;1.6814,-.2342,.4492;1.1361,1.8456,-.232;-1.5578,1.1375,.0623;2.9317,.5486,.4058;3.9321,-.0495,-.6312;2.4872,1.9442,-.0529;3.5346,.6657,1.8124;4.3673,-1.4726,-.2658;3.3708,-.0153,-2.0594;.7369,.5409,.0642;-.6841,.1551,-.0323;-1.0589,-1.2153,-.1524;-2.8881,.8417,.0778;-3.3581,-.5059,.0224;-2.3946,-1.533,-.0974;-.0742,-2.298,-.4619;-3.8278,1.8982,.1676;-4.7513,-.7617,.0666;-5.1745,1.62,.2057;-5.6406,.2834,.1573;4.8076,.6082,-.5891;4.4593,1.2454,1.7701;2.8363,1.1694,2.4852;3.7514,-.3219,2.219;4.8275,-1.5289,.7226;3.5162,-2.1586,-.2898;5.1031,-1.826,-.9935;4.1047,-.4297,-2.7554;3.1436,1.0018,-2.3903;2.4594,-.614,-2.1374;.5213,2.5945,-.5247;-2.7195,-2.5642,-.1769;-3.4622,2.9174,.2087;-5.0975,-1.7883,.0249;-5.8907,2.4306,.2755;-6.7061,.0889,.1912;.5698,-3.9516,.2131; Gaussian 16 GINC-DEPAZ19 APULGAR Optimization imazaquin CONF1 water EM64L-G16RevC.01 114 C1[X(C17H17N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1755,2.9427,-.225;-.0375,-3.2437,.4905;.561,-2.359,-1.4944;1.6814,-.2342,.4492;1.1361,1.8456,-.232;-1.5578,1.1375,.0623;2.9317,.5486,.4058;3.9321,-.0495,-.6312;2.4872,1.9442,-.0529;3.5346,.6657,1.8124;4.3673,-1.4726,-.2658;3.3708,-.0153,-2.0594;.7369,.5409,.0642;-.6841,.1551,-.0323;-1.0589,-1.2153,-.1524;-2.8881,.8417,.0778;-3.3581,-.5059,.0224;-2.3946,-1.533,-.0974;-.0742,-2.298,-.4619;-3.8278,1.8982,.1676;-4.7513,-.7617,.0666;-5.1745,1.62,.2057;-5.6406,.2834,.1573;4.8076,.6082,-.5891;4.4593,1.2454,1.7701;2.8363,1.1694,2.4852;3.7514,-.3219,2.219;4.8275,-1.5289,.7226;3.5162,-2.1586,-.2898;5.1031,-1.826,-.9935;4.1047,-.4297,-2.7554;3.1436,1.0018,-2.3903;2.4594,-.614,-2.1374;.5213,2.5945,-.5247;-2.7195,-2.5642,-.1769;-3.4622,2.9174,.2087;-5.0975,-1.7883,.0249;-5.8907,2.4306,.2755;-6.7061,.0889,.1912;.5698,-3.9516,.2131; Optimization imazaquin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/imazaquin/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2249 1.3426 0.9731 1.2138 1.4758 1.281 1.3664 1.3962 1.0121 1.3181 1.3629 1.5601 1.5348 1.5349 1.5324 1.5349 1.0958 1.0922 1.0927 1.0899 1.0917 1.0933 1.0935 1.0931 1.0935 1.0932 1.4756 1.4258 1.3741 1.4959 1.4283 1.4168 1.4133 1.4171 1.0842 1.3756 1.0835 1.3753 1.0842 1.4164 1.0839 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 109.0976 107.1446 108.8007 125.8111 125.3868 119.0871 111.07 104.2284 110.2613 109.6151 112.7348 108.556 112.3126 112.049 104.8792 110.2678 108.7411 108.333 126.5836 128.3492 105.0671 109.7337 110.3888 110.5402 108.6799 109.089 108.3654 112.5449 110.8751 109.4207 108.4034 107.5909 107.844 109.785 112.2292 111.0449 107.4264 107.8565 108.3348 114.7335 124.8502 120.3836 116.0263 123.2357 120.6636 118.321 122.687 118.7387 121.7014 119.0992 119.1948 117.6845 119.5133 122.794 119.8719 120.5501 119.5493 123.6261 112.3969 123.8344 120.0159 118.6862 121.2975 120.0357 118.9244 121.0396 120.8017 119.8297 119.3685 120.4374 120.094 119.4685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 38 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 18 19 18 19 17 35 17 35 2 3 2 3 18 21 18 21 22 36 22 36 15 35 15 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 0.3284 176.1299 -116.5818 1.3765 117.7077 -1.7181 -179.6345 179.7844 -0.3251 -0.6241 179.2664 1.3517 179.3695 -178.2419 -0.2241 -175.3415 1.5335 1.3398 -179.4459 -62.7287 62.036 179.3421 -177.3694 -52.6047 64.7013 61.5912 -173.6441 -56.3381 179.2894 -0.5984 -61.757 118.3552 61.7751 -118.1128 179.9469 -60.2955 59.5866 55.1839 174.9415 -65.1764 -66.4573 53.3004 173.1825 -57.6435 63.9682 -177.203 176.6164 -61.7719 57.0569 57.9728 179.5844 -61.5867 179.2627 59.8672 -61.5563 -54.8482 -174.2438 64.3327 64.0446 -55.3509 -176.7744 154.8168 -22.1446 -22.9893 160.0493 -3.4712 170.6685 173.2641 -12.5962 2.45 -179.5091 -171.9257 6.1152 121.2969 -62.9119 -64.5868 111.2044 -2.1916 178.823 178.5948 -0.3906 -178.9851 0.785 0.2492 -179.9807 0.1852 -177.8754 179.1349 1.0742 0.2301 -179.9443 -178.7011 1.1245 0.0542 179.9314 -179.7098 0.1674 0.074 -179.9981 -179.7479 0.18 -0.2209 179.8507 179.9013 -0.027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00181 0.00283 0.00296 0.00461 0.00586 0.00729 0.00925 0.01485 0.01512 0.01607 0.01754 0.01781 0.01836 0.02116 0.02187 0.02487 0.02518 0.02574 0.02625 0.02732 0.02769 0.02935 0.03002 0.03313 0.03605 0.03792 0.04225 0.04402 0.04452 0.04477 0.04536 0.04570 0.04639 0.04752 0.05037 0.06372 0.06481 0.08547 0.09439 0.10818 0.11313 0.11882 0.11993 0.12048 0.12151 0.12218 0.12222 0.12385 0.14086 0.14246 0.14427 0.14920 0.14960 0.15330 0.15637 0.15861 0.17460 0.17932 0.17986 0.18366 0.18754 0.19276 0.19700 0.19826 0.20146 0.20415 0.21068 0.21866 0.22303 0.23362 0.23993 0.24169 0.26607 0.26787 0.27417 0.28984 0.29556 0.31207 0.31998 0.33032 0.33114 0.33195 0.33255 0.33477 0.33488 0.33577 0.33863 0.33973 0.34337 0.34399 0.34526 0.35003 0.35461 0.35820 0.35885 0.35937 0.35989 0.36879 0.37715 0.39951 0.40221 0.41326 0.43052 0.45365 0.46155 0.47861 0.49660 0.49838 0.51100 0.55659 0.67326 0.75477 0.80805 Angle between quadratic step and forces= 73.33 degrees. 1 2 0.00027067 0.00000004 0.00000004 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.31475 2.53718 1.83897 2.29370 2.78886 2.42081 2.58219 2.63853 1.91266 2.49092 2.57548 2.94814 2.90032 2.90047 2.89589 2.90060 2.07079 2.06394 2.06486 2.05952 2.06294 2.06609 2.06651 2.06563 2.06635 2.06591 2.78840 2.69430 2.59669 2.82689 2.69911 2.67732 2.67083 2.67799 2.04876 2.59954 2.04755 2.59895 2.04883 2.67656 2.04823 2.04784 1.90411 1.87003 1.89893 2.19582 2.18841 2.07846 1.93854 1.81913 1.92442 1.91314 1.96759 1.89466 1.96022 1.95562 1.83049 1.92454 1.89789 1.89077 2.20930 2.24012 1.83377 1.91521 1.92665 1.92929 1.89682 1.90396 1.89133 1.96428 1.93514 1.90975 1.89200 1.87782 1.88223 1.91611 1.95877 1.93810 1.87494 1.88245 1.89080 2.00248 2.17905 2.10109 2.02504 2.15087 2.10598 2.06509 2.14129 2.07238 2.12409 2.07867 2.08034 2.05398 2.08590 2.14316 2.09216 2.10400 2.08653 2.15768 1.96170 2.16132 2.09467 2.07146 2.11704 2.09502 2.07562 2.11254 2.10839 2.09142 2.08337 2.10203 2.09604 2.08512 0.00573 3.07405 -2.03474 0.02402 2.05439 -0.02999 -3.13521 3.13783 -0.00567 -0.01089 3.12879 0.02359 3.13059 -3.11091 -0.00391 -3.06029 0.02677 0.02338 -3.13192 -1.09482 1.08273 3.13011 -3.09568 -0.91813 1.12925 1.07497 -3.03066 -0.98328 3.12919 -0.01044 -1.07786 2.06569 1.07818 -2.06146 3.14067 -1.05235 1.03998 0.96314 3.05331 -1.13754 -1.15990 0.93027 3.02260 -1.00607 1.11645 -3.09278 3.08254 -1.07812 0.99583 1.01182 3.13434 -1.07489 3.12873 1.04488 -1.07436 -0.95728 -3.04113 1.12282 1.11779 -0.96606 -3.08530 2.70206 -0.38650 -0.40124 2.79339 -0.06058 2.97873 3.02403 -0.21985 0.04276 -3.13303 -3.00067 0.10673 2.11703 -1.09802 -1.12725 1.94088 -0.03825 3.12105 3.11707 -0.00682 -3.12388 0.01370 0.00435 -3.14126 0.00323 -3.10451 3.12649 0.01875 0.00402 -3.14062 -3.11892 0.01963 0.00095 3.14039 -3.13653 0.00292 0.00129 -3.14156 -3.13719 0.00314 -0.00386 3.13899 3.13987 -0.00047 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00006 -0.00008 -0.00011 -0.00006 -0.00012 0.00012 0.00004 0.00009 0.00009 -0.00070 -0.00071 -0.00014 -0.00007 0.00065 0.00073 0.00001 0.00001 -0.00003 -0.00002 -0.00019 -0.00018 -0.00016 -0.00024 -0.00022 -0.00021 -0.00021 -0.00019 -0.00017 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00019 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00021 -0.00019 -0.00021 -0.00029 -0.00028 -0.00027 -0.00030 -0.00029 -0.00028 -0.00031 -0.00030 -0.00029 -0.00034 -0.00035 -0.00032 -0.00034 -0.00035 -0.00031 -0.00035 -0.00036 -0.00032 -0.00005 -0.00005 -0.00013 -0.00014 0.00002 -0.00003 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00024 0.00022 0.00019 0.00017 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00006 -0.00008 -0.00011 -0.00006 -0.00012 0.00012 0.00004 0.00009 0.00009 -0.00070 -0.00071 -0.00014 -0.00007 0.00065 0.00073 0.00001 0.00001 -0.00003 -0.00002 -0.00019 -0.00018 -0.00016 -0.00024 -0.00022 -0.00021 -0.00021 -0.00019 -0.00017 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00019 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00021 -0.00019 -0.00021 -0.00029 -0.00028 -0.00027 -0.00030 -0.00029 -0.00028 -0.00031 -0.00030 -0.00029 -0.00034 -0.00035 -0.00032 -0.00034 -0.00035 -0.00031 -0.00035 -0.00036 -0.00032 -0.00005 -0.00005 -0.00013 -0.00014 0.00002 -0.00003 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00024 0.00022 0.00019 0.00017 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 -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 2.31474 2.53717 1.83898 2.29369 2.78885 2.42082 2.58222 2.63852 1.91266 2.49092 2.57548 2.94812 2.90037 2.90050 2.89590 2.90058 2.07080 2.06394 2.06487 2.05953 2.06294 2.06609 2.06651 2.06563 2.06635 2.06591 2.78840 2.69432 2.59670 2.82692 2.69912 2.67732 2.67084 2.67800 2.04876 2.59954 2.04756 2.59896 2.04883 2.67657 2.04823 2.04784 1.90412 1.87001 1.89893 2.19585 2.18838 2.07846 1.93857 1.81914 1.92439 1.91317 1.96761 1.89461 1.96022 1.95562 1.83049 1.92455 1.89787 1.89079 2.20930 2.24014 1.83375 1.91521 1.92666 1.92927 1.89683 1.90397 1.89132 1.96424 1.93515 1.90975 1.89202 1.87782 1.88224 1.91612 1.95876 1.93811 1.87495 1.88246 1.89077 2.00251 2.17905 2.10106 2.02503 2.15087 2.10598 2.06509 2.14131 2.07236 2.12409 2.07868 2.08034 2.05398 2.08591 2.14315 2.09216 2.10401 2.08652 2.15770 1.96169 2.16131 2.09467 2.07146 2.11705 2.09502 2.07561 2.11255 2.10839 2.09143 2.08336 2.10203 2.09605 2.08511 0.00567 3.07397 -2.03484 0.02397 2.05427 -0.02987 -3.13517 3.13792 -0.00558 -0.01160 3.12808 0.02345 3.13052 -3.11026 -0.00318 -3.06028 0.02678 0.02336 -3.13194 -1.09501 1.08255 3.12995 -3.09592 -0.91835 1.12905 1.07476 -3.03085 -0.98346 3.12916 -0.01047 -1.07784 2.06572 1.07821 -2.06143 3.14048 -1.05252 1.03980 0.96293 3.05312 -1.13775 -1.16011 0.93007 3.02240 -1.00636 1.11617 -3.09305 3.08224 -1.07841 0.99555 1.01150 3.13404 -1.07518 3.12838 1.04453 -1.07468 -0.95762 -3.04148 1.12251 1.11744 -0.96642 -3.08562 2.70202 -0.38655 -0.40137 2.79325 -0.06057 2.97869 3.02405 -0.21987 0.04272 -3.13306 -3.00066 0.10675 2.11727 -1.09780 -1.12706 1.94106 -0.03825 3.12106 3.11707 -0.00682 -3.12388 0.01370 0.00435 -3.14125 0.00326 -3.10449 3.12652 0.01877 0.00401 -3.14063 -3.11893 0.01962 0.00094 3.14039 -3.13653 0.00291 0.00130 -3.14156 -3.13719 0.00315 -0.00385 3.13899 3.13987 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001412 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.477238e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 9 19 40 19 7 13 9 13 34 14 16 8 9 10 11 12 24 25 26 27 28 29 30 31 32 33 14 15 18 19 17 20 18 21 35 22 36 23 37 23 38 39 1.2249 1.3426 0.9731 1.2138 1.4758 1.281 1.3664 1.3962 1.0121 1.3181 1.3629 1.5601 1.5348 1.5349 1.5324 1.5349 1.0958 1.0922 1.0927 1.0899 1.0917 1.0933 1.0935 1.0931 1.0935 1.0932 1.4756 1.4258 1.3741 1.4959 1.4283 1.4168 1.4133 1.4171 1.0842 1.3756 1.0835 1.3753 1.0842 1.4164 1.0839 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 4 4 5 6 6 13 14 14 18 6 6 17 16 16 18 15 15 17 2 2 3 16 16 22 17 17 23 20 20 23 21 21 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 13 13 34 34 16 8 9 10 9 10 10 11 12 24 12 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 13 15 15 18 19 19 17 20 20 18 21 21 17 35 35 3 15 15 22 36 36 23 37 37 23 38 38 22 39 39 109.0976 107.1446 108.8007 125.8111 125.3868 119.0871 111.07 104.2284 110.2613 109.6151 112.7348 108.556 112.3126 112.049 104.8792 110.2678 108.7411 108.333 126.5836 128.3492 105.0671 109.7337 110.3888 110.5402 108.6799 109.089 108.3654 112.5449 110.8751 109.4207 108.4034 107.5909 107.844 109.785 112.2292 111.0449 107.4264 107.8565 108.3348 114.7335 124.8502 120.3836 116.0263 123.2357 120.6636 118.321 122.687 118.7387 121.7014 119.0992 119.1948 117.6845 119.5133 122.794 119.8719 120.5501 119.5493 123.6261 112.3969 123.8344 120.0159 118.6862 121.2975 120.0357 118.9244 121.0396 120.8017 119.8297 119.3685 120.4374 120.094 119.4685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 40 40 13 13 13 7 7 13 13 34 34 9 9 34 34 16 16 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 4 4 5 5 6 6 13 13 14 14 19 19 14 14 18 18 6 6 20 20 6 6 17 17 16 16 21 21 16 16 18 18 16 16 36 36 17 17 37 37 20 20 38 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 17 20 11 12 24 11 12 24 11 12 24 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 18 19 18 19 17 35 17 35 2 3 2 3 18 21 18 21 22 36 22 36 15 35 15 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 0.3284 176.1299 -116.5818 1.3765 117.7077 -1.7181 -179.6345 179.7844 -0.3251 -0.6241 179.2664 1.3517 179.3695 -178.2419 -0.2241 -175.3415 1.5335 1.3398 -179.4459 -62.7287 62.036 179.3421 -177.3694 -52.6047 64.7013 61.5912 -173.6441 -56.3381 179.2894 -0.5984 -61.757 118.3552 61.7751 -118.1128 179.9469 -60.2955 59.5866 55.1839 174.9415 -65.1764 -66.4573 53.3004 173.1825 -57.6435 63.9682 -177.203 176.6164 -61.7719 57.0569 57.9728 179.5844 -61.5867 179.2627 59.8672 -61.5563 -54.8482 -174.2438 64.3327 64.0446 -55.3509 -176.7744 154.8168 -22.1446 -22.9893 160.0493 -3.4712 170.6685 173.2641 -12.5962 2.45 -179.5091 -171.9257 6.1152 121.2969 -62.9119 -64.5868 111.2044 -2.1916 178.823 178.5948 -0.3906 -178.9851 0.785 0.2492 -179.9807 0.1852 -177.8754 179.1349 1.0742 0.2301 -179.9443 -178.7011 1.1245 0.0542 179.9314 -179.7098 0.1674 0.074 -179.9981 -179.7479 0.18 -0.2209 179.8507 179.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 608 A 608 964 631 82 82 1912.0915460340 40 40 40 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 -0.0439902343 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.007588 0.000000 6.046090 2.254051 0.000000 3.574887 3.465966 3.089948 0.000000 2.315743 5.272618 4.427595 2.255503 0.000000 5.074019 4.657121 4.374692 3.538847 2.800961 0.000000 2.487736 4.817116 4.205387 1.475800 2.304999 4.540920 0.000000 3.112925 5.217197 4.176595 2.503461 3.401232 5.659415 1.560090 0.000000 1.224912 5.795099 4.930114 2.376337 1.366435 4.126242 1.534782 2.529236 0.000000 3.076402 5.458105 5.378354 2.470354 3.365186 5.405352 1.534865 2.576916 2.492120 0.000000 4.573522 4.807398 4.096783 3.042899 4.631723 6.482852 2.568579 1.532441 3.905783 3.095935 0.000000 3.486049 5.342382 3.702360 3.032366 3.434538 5.488310 2.566667 1.534931 2.940491 3.934606 2.516750 0.000000 3.434969 3.886422 3.296919 1.281037 1.396248 2.370994 2.221183 3.322863 2.246416 3.301337 4.164500 3.428741 0.000000 4.764871 3.498969 3.163606 2.445122 2.492162 1.318136 3.663347 4.659336 3.641145 4.632575 5.312274 4.536483 1.475559 0.000000 5.934982 2.360282 2.394368 2.972113 3.767443 2.414616 4.398571 5.147672 4.750444 5.338444 5.433496 4.969769 2.521099 1.425765 0.000000 6.424435 4.998671 4.961124 4.709132 4.159129 1.362883 5.836385 6.914664 5.488739 6.655172 7.623375 6.669034 3.637523 2.311188 2.762309 0.000000 7.392050 4.329076 4.592840 5.064828 5.078659 2.437906 6.389087 7.333711 6.338465 7.217098 7.791038 7.060677 4.226922 2.755112 2.412528 1.428310 0.000000 7.146628 2.971213 3.371891 4.312693 4.888702 2.803028 5.740701 6.520248 5.993722 6.605871 6.764327 6.276393 3.759467 2.404138 1.374111 2.431747 1.413344 0.000000 6.171056 1.342616 1.213773 2.858583 4.322950 3.778702 4.229842 4.597324 4.972381 5.194220 4.521820 4.430687 2.999038 2.564035 1.495926 4.250605 3.772347 2.470359 0.000000 7.091655 6.396058 6.336213 5.914198 4.980265 2.396410 6.897001 8.040399 6.318990 7.643926 8.871907 7.774366 4.763375 3.600249 4.178896 1.416775 2.453866 3.727901 5.665204 0.000000 8.754530 5.344074 5.762639 6.465568 6.445858 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9.873547 10.660180 11.658605 10.477552 12.022000 11.217192 10.223218 9.482802 7.682895 4.802838 4.303911 2.477742 2.481041 0.000000 7.383271 0.973143 2.334943 3.887181 5.841824 5.517970 5.086010 5.219638 6.205440 5.715573 4.560222 5.338937 4.498062 4.300839 3.205272 5.911993 5.228571 3.838509 1.898573 7.318580 6.205695 8.002486 7.517155 6.276498 6.675469 6.043473 5.226907 4.925145 3.485601 5.150237 5.806124 6.159420 4.498354 6.587747 3.591184 7.964923 6.069048 9.081502 8.322554 0.000000 C17H17N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 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0.5118988 0.1643472 0.1356387 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= 608 RedAO= T EigKep= 1.31D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.09D-07 NBFU= 604 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= 628 628 628 628 628 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.38154596304 -1048.38154596 1 1.043989174220e+03 -6.268409226535e+03 2.263981344312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245914408 LenY= 4245515616 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12397 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 4.48D+02 1.15D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 7.09D+01 1.95D+00. 120 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 6.24D-01 1.19D-01. 120 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 2.73D-03 5.59D-03. 120 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 7.23D-06 1.92D-04. 110 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 1.54D-08 7.71D-06. 46 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 2.63D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 4.17D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 759 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.86 Bohr**3. 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2.55912 2.57180 2.58359 2.59362 2.60178 2.60546 2.61119 2.63036 2.64525 2.65241 2.66496 2.66870 2.68589 2.69996 2.70695 2.71364 2.71571 2.72992 2.73186 2.73570 2.74066 2.75244 2.76665 2.77167 2.78366 2.78889 2.79857 2.80211 2.80241 2.82350 2.83583 2.83725 2.85135 2.86363 2.86841 2.87655 2.89084 2.89383 2.90678 2.91709 2.92793 2.93083 2.94056 2.96073 2.97734 2.98428 2.99569 2.99901 3.01436 3.02787 3.04628 3.05593 3.06710 3.07654 3.07945 3.10165 3.14589 3.17024 3.18284 3.19024 3.21533 3.21922 3.25409 3.28092 3.29480 3.31352 3.34360 3.35231 3.37895 3.38446 3.40281 3.42617 3.46131 3.48574 3.51221 3.52965 3.53828 3.57683 3.57921 3.59617 3.61391 3.65079 3.66776 3.75526 3.78129 3.80130 3.81759 3.82435 3.82903 3.83430 3.85779 3.86741 3.91573 3.93988 3.96711 3.98214 3.99656 4.02903 4.03110 4.07605 4.08721 4.09644 4.16909 4.19210 4.20636 4.26772 4.30460 4.34069 4.45100 4.52396 4.60713 4.82129 4.86143 4.91978 5.03364 5.10447 5.13515 5.15931 5.17715 5.27109 5.29729 5.41039 5.59929 5.80102 5.86030 23.59657 23.78827 23.81190 23.82104 23.84304 23.89069 23.91977 23.93219 23.96424 23.97761 23.97948 23.99572 24.00306 24.03023 24.11565 24.12495 24.18323 35.57811 35.70641 35.74988 49.88156 49.99424 50.04774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.501731 -0.133517 -0.291395 0.115280 -0.238370 0.120311 0.586327 -0.020156 0.007710 -0.351183 -0.671783 -0.491918 -0.365174 -0.365029 -0.031257 -0.978547 1.033951 0.233852 -0.279931 -0.327348 0.120941 -0.222781 -0.178289 0.171035 0.182693 0.176207 0.177258 0.156953 0.158303 0.157272 0.160547 0.151397 0.155854 0.377332 0.190383 0.166070 0.170646 0.175952 0.176705 0.325430 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C C C C C C C C -0.501731 0.191913 -0.291395 0.115280 0.138962 0.120311 0.586327 0.150880 0.007710 0.184975 -0.199254 -0.024120 -0.365174 -0.365029 -0.031257 -0.978547 1.033951 0.424234 -0.279931 -0.161278 0.291587 -0.046829 -0.001584 -0.00000 -2.99895051e+00 1.46355052e+00 -6.24618520e-01 4.91302414e+02 3.05352660e+01 3.53746592e+02 -3.41881434e+00 -1.44583621e+01 2.28524651e+02 -5.8752 -0.0003 0.0003 0.0005 2.6016 8.3780 20.8875 44.0671 52.8268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5185 43.9772 52.7268 58.2274 70.3205 90.9933 109.0909 147.3203 152.1900 170.6270 192.7830 206.4073 226.6830 236.9673 248.4268 266.8491 282.0372 303.1899 316.0867 334.8033 354.6316 376.6243 382.3855 425.6259 455.5642 481.9471 489.2077 537.0926 557.5245 561.1630 570.7931 578.9478 592.9783 607.0973 640.7839 649.6958 691.2318 722.1793 739.5905 754.8337 767.8495 776.3008 787.3169 805.8467 817.6420 869.0160 884.0611 893.9086 929.6963 945.0481 950.2183 952.3798 966.8734 973.4418 990.8090 1015.4700 1032.7916 1038.7799 1068.1482 1085.8272 1107.3453 1133.9885 1145.7621 1169.4978 1174.4431 1193.5176 1194.6538 1213.7890 1235.4064 1273.2188 1286.6226 1308.5731 1319.1735 1343.7688 1352.4360 1353.7482 1378.3388 1397.1626 1398.8074 1405.1494 1415.6241 1416.6996 1471.5693 1473.8868 1477.7951 1480.4056 1489.6672 1492.8712 1493.8326 1502.6240 1524.9951 1593.4259 1625.7363 1652.1216 1705.5417 1714.2974 1748.7569 3026.6302 3027.8979 3031.8455 3041.4669 3089.0702 3090.9602 3100.3968 3104.7188 3109.3348 3132.0810 3176.4888 3183.2814 3190.5281 3193.7262 3201.1754 3600.1819 3702.9080 4.8694 5.6438 3.1040 5.2460 4.2690 4.4635 5.2695 7.5173 6.9827 4.5598 4.2340 6.0507 1.1773 1.2309 1.0809 5.6143 4.8674 2.7632 5.2265 3.4449 3.4322 4.0318 3.2720 3.2455 3.0166 3.0087 2.9020 1.2849 2.4399 2.9001 2.5184 6.0287 4.9402 4.9221 6.6815 4.2063 5.6779 5.5219 4.9688 4.0037 1.9561 6.5663 2.9473 5.0469 5.4644 2.6526 1.5339 4.2689 3.3323 1.2092 2.1748 1.6239 2.9658 1.4853 1.3720 1.3210 4.8628 2.2461 1.6485 2.5259 2.6410 2.6765 1.8660 1.4286 1.9580 2.0953 1.7306 2.4966 2.0144 1.9875 3.5587 3.2589 2.5874 1.4076 1.8267 1.5455 3.9511 4.0103 1.2400 1.2350 2.0908 1.6648 1.7065 1.4498 1.0548 1.0476 3.2637 1.0456 1.0947 1.0489 3.5102 7.8399 6.3110 5.8967 11.4941 10.2604 11.1780 1.0667 1.0509 1.0363 1.0357 1.1023 1.1018 1.1020 1.1020 1.1030 1.1021 1.0875 1.0899 1.0932 1.0947 1.0982 1.0813 1.0651 0.0012 0.0064 0.0051 0.0105 0.0124 0.0218 0.0369 0.0961 0.0953 0.0782 0.0927 0.1519 0.0356 0.0407 0.0393 0.2355 0.2281 0.1497 0.3077 0.2275 0.2543 0.3370 0.2819 0.3464 0.3689 0.4117 0.4092 0.2184 0.4468 0.5381 0.4834 1.1906 1.0235 1.0689 1.6164 1.0461 1.5984 1.6968 1.6013 1.3441 0.6795 2.3315 1.0764 1.9310 2.1524 1.1803 0.7063 2.0098 1.6970 0.6363 1.1569 0.8678 1.6335 0.8292 0.7936 0.8026 3.0561 1.4280 1.1081 1.7547 1.9080 2.0279 1.4433 1.1512 1.5912 1.7585 1.4553 2.1671 1.8114 1.8983 3.4709 3.2879 2.6529 1.4975 1.9686 1.6688 4.4226 4.6124 1.4295 1.4366 2.4686 1.9686 2.1773 1.8556 1.3573 1.3527 4.2672 1.3730 1.4393 1.3954 4.8097 11.7281 9.8277 9.4830 19.6993 17.7659 20.1406 5.7574 5.6767 5.6122 5.6451 6.1973 6.2020 6.2414 6.2587 6.2830 6.3698 6.4649 6.5071 6.5563 6.5787 6.6305 8.2574 8.6042 0.9170 4.0400 0.2705 6.7045 0.5163 1.4019 1.3706 0.6521 10.0730 1.8817 4.1018 3.0126 0.4473 0.6849 0.2322 5.5366 5.4542 4.8317 9.4999 0.2611 2.5712 2.0128 6.5597 2.8735 6.4164 12.4658 32.5161 135.1094 168.4694 44.6639 92.8446 8.2227 38.8494 19.3961 6.0494 37.8829 8.5611 38.9909 18.5431 12.7485 37.2897 44.4516 80.7348 13.1411 30.9842 15.0391 7.5698 3.7825 6.1704 1.1987 54.5759 34.8244 14.2325 0.3198 11.7593 0.0160 242.1870 10.8652 77.1321 183.2782 48.7983 25.8505 194.6423 66.9387 8.2456 21.3195 149.3504 50.3709 6.0474 0.7994 65.9085 132.9649 76.7153 22.1715 32.9940 64.7912 11.5928 133.4218 24.6931 17.3111 184.1953 137.0503 12.3464 29.2572 2.7195 3.7480 134.4931 17.3442 7.6909 6.6523 19.2190 66.7081 35.9083 20.7982 971.9457 1000.7786 343.4203 34.4066 37.2067 31.4919 27.8740 23.5179 67.2690 48.7515 58.0337 44.0502 23.0361 0.1587 3.6797 0.8195 18.0862 18.2176 199.8292 206.1160 0.00 0.02 0.13 -0.09 0.11 0.20 0.04 -0.09 0.09 -0.01 -0.03 -0.02 0.01 0.03 0.12 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.04 0.01 -0.12 -0.00 0.01 0.08 -0.09 -0.13 -0.03 0.04 -0.03 -0.23 0.11 0.12 -0.10 0.00 0.01 0.05 -0.00 0.01 0.05 -0.01 0.01 0.05 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.01 0.00 0.01 -0.02 0.00 0.11 0.00 -0.00 -0.07 -0.00 -0.01 -0.08 0.00 -0.01 -0.11 -0.00 -0.01 -0.12 0.03 -0.00 -0.12 -0.09 -0.15 -0.04 -0.12 -0.16 0.04 -0.09 -0.17 -0.10 -0.01 -0.10 -0.25 0.05 -0.02 -0.24 0.08 0.00 -0.29 0.16 0.14 -0.17 0.11 0.15 -0.03 0.13 0.14 -0.09 0.02 0.06 0.18 -0.01 0.00 0.01 0.00 -0.00 -0.06 -0.01 -0.01 -0.08 0.00 -0.01 -0.14 -0.00 -0.01 -0.15 -0.10 0.11 0.25 0.08 0.07 0.09 0.28 -0.21 -0.03 -0.04 -0.07 0.12 -0.05 -0.03 -0.04 0.03 -0.03 0.00 -0.04 -0.05 -0.07 -0.02 0.03 -0.01 -0.05 0.12 -0.04 0.04 0.03 0.03 -0.00 -0.00 0.00 -0.15 0.13 -0.08 -0.04 0.12 -0.04 -0.02 -0.06 -0.03 -0.02 -0.07 -0.03 0.02 -0.06 0.03 -0.04 -0.01 -0.04 0.00 0.01 0.05 0.03 -0.01 0.08 0.08 -0.11 0.04 -0.07 0.02 -0.10 0.01 0.06 0.09 -0.06 0.06 -0.06 -0.02 0.08 0.03 -0.00 0.18 -0.03 0.02 0.03 0.02 0.02 -0.05 0.02 -0.04 -0.01 -0.03 -0.17 0.14 -0.09 -0.20 0.07 -0.08 -0.17 0.20 -0.11 -0.06 0.19 -0.06 0.03 0.12 -0.01 -0.08 0.07 -0.04 0.06 -0.05 0.03 0.06 -0.00 0.14 -0.10 0.00 -0.17 0.04 0.07 0.16 -0.09 0.08 -0.11 -0.02 0.11 0.06 0.35 -0.27 -0.04 -0.04 0.00 0.04 0.01 -0.03 -0.04 -0.05 0.06 0.01 0.02 0.03 0.02 -0.03 0.01 -0.05 0.00 0.01 -0.10 0.01 0.00 0.03 0.02 -0.04 0.04 -0.02 0.01 0.01 0.01 -0.01 0.03 0.22 -0.13 -0.04 -0.06 0.13 -0.01 -0.00 0.02 -0.04 -0.01 0.02 -0.05 -0.02 0.01 0.01 -0.00 -0.01 -0.05 -0.02 -0.01 0.06 -0.03 0.00 0.08 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolino #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazaquin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 608 A 608 964 631 82 82 1912.0915460340 40 40 40 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 -0.0439902343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.007588 0.000000 6.046090 2.254051 0.000000 3.574887 3.465966 3.089948 0.000000 2.315743 5.272618 4.427595 2.255503 0.000000 5.074019 4.657121 4.374692 3.538847 2.800961 0.000000 2.487736 4.817116 4.205387 1.475800 2.304999 4.540920 0.000000 3.112925 5.217197 4.176595 2.503461 3.401232 5.659415 1.560090 0.000000 1.224912 5.795099 4.930114 2.376337 1.366435 4.126242 1.534782 2.529236 0.000000 3.076402 5.458105 5.378354 2.470354 3.365186 5.405352 1.534865 2.576916 2.492120 0.000000 4.573522 4.807398 4.096783 3.042899 4.631723 6.482852 2.568579 1.532441 3.905783 3.095935 0.000000 3.486049 5.342382 3.702360 3.032366 3.434538 5.488310 2.566667 1.534931 2.940491 3.934606 2.516750 0.000000 3.434969 3.886422 3.296919 1.281037 1.396248 2.370994 2.221183 3.322863 2.246416 3.301337 4.164500 3.428741 0.000000 4.764871 3.498969 3.163606 2.445122 2.492162 1.318136 3.663347 4.659336 3.641145 4.632575 5.312274 4.536483 1.475559 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0.5118988 0.1643472 0.1356387 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= 608 RedAO= T EigKep= 1.31D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.09D-07 NBFU= 604 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= 628 628 628 628 628 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.38154596310 -1048.38154596 1 1.043989175047e+03 -6.268409227811e+03 2.263981344761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245914408 LenY= 4245515616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.78889 2.79857 2.80211 2.80241 2.82350 2.83583 2.83725 2.85135 2.86363 2.86841 2.87655 2.89084 2.89383 2.90678 2.91709 2.92793 2.93083 2.94056 2.96073 2.97734 2.98428 2.99569 2.99901 3.01436 3.02787 3.04628 3.05593 3.06710 3.07654 3.07945 3.10165 3.14589 3.17024 3.18284 3.19024 3.21533 3.21922 3.25409 3.28092 3.29480 3.31352 3.34360 3.35231 3.37895 3.38446 3.40281 3.42617 3.46131 3.48574 3.51221 3.52965 3.53828 3.57683 3.57921 3.59617 3.61391 3.65079 3.66776 3.75526 3.78129 3.80130 3.81759 3.82435 3.82903 3.83430 3.85779 3.86741 3.91573 3.93988 3.96711 3.98214 3.99656 4.02903 4.03110 4.07605 4.08721 4.09644 4.16909 4.19210 4.20636 4.26772 4.30460 4.34069 4.45100 4.52396 4.60713 4.82129 4.86143 4.91978 5.03364 5.10447 5.13515 5.15931 5.17715 5.27109 5.29729 5.41039 5.59929 5.80102 5.86030 23.59657 23.78827 23.81190 23.82104 23.84304 23.89069 23.91977 23.93219 23.96424 23.97761 23.97948 23.99572 24.00306 24.03023 24.11565 24.12495 24.18323 35.57811 35.70641 35.74988 49.88156 49.99424 50.04773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.501732 -0.133517 -0.291395 0.115279 -0.238369 0.120311 0.586327 -0.020156 0.007710 -0.351183 -0.671783 -0.491918 -0.365173 -0.365030 -0.031257 -0.978547 1.033952 0.233852 -0.279932 -0.327348 0.120941 -0.222781 -0.178289 0.171035 0.182693 0.176207 0.177258 0.156953 0.158303 0.157272 0.160547 0.151397 0.155854 0.377332 0.190383 0.166070 0.170646 0.175952 0.176705 0.325430 -0.00000 -7.6226 3.7200 -1.5876 8.6292 -110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520 17.9538 -4.6885 -13.2653 13.0740 -6.0424 -3.5520 -172.6792 102.6481 -5.1734 -79.7933 57.7408 -13.9377 26.8717 -10.2812 -19.4955 5.2605 -6875.6133 -1990.1441 -646.9313 256.5364 -37.8551 235.6259 -65.9879 -11.2559 -11.8077 -1744.1405 -1507.1723 -496.9830 24.4352 -58.4700 -16.8089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2022-06-02T00:00:00.000 0 Wavefunction imazaquin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.381546 RMSD=5.561e-09 Dipole=-2.981443,-1.5176588,0.5775461 Quadrupole=13.5475621,-2.9872782,-10.560284,-10.2151451,2.5835095,-1.5555147 PG=C01[X(C17H17N3O3)] 0 3.1755057102 2.9426743672 -0.2250127501 0 -0.0375277317 -3.2436604424 0.4905047274 0 0.560950761 -2.3590126439 -1.4944307835 0 1.6813576752 -0.2342341568 0.4492209877 0 1.1361088855 1.8456443649 -0.2320308419 0 -1.5578115465 1.1374555536 0.062324317 0 2.9316517906 0.5486206604 0.4057602062 0 3.9321113585 -0.049460568 -0.6311873551 0 2.4871566209 1.9442000213 -0.0528645764 0 3.5346016806 0.6657495521 1.8123665225 0 4.367312468 -1.4726443441 -0.2657769235 0 3.3707876344 -0.0152750429 -2.0593893166 0 0.7369023159 0.5408859088 0.0641913944 0 -0.6840512894 0.1550788628 -0.0323371211 0 -1.0589016253 -1.2152743446 -0.1524393399 0 -2.8881334793 0.8417291509 0.0777725778 0 -3.35813981 -0.505898555 0.0224340334 0 -2.3946493629 -1.5329679517 -0.0973878165 0 -0.0742072494 -2.2980485205 -0.4619080698 0 -3.8278204118 1.8982220223 0.1675677798 0 -4.7512871182 -0.7617423543 0.0666142041 0 -5.1744728271 1.6200239131 0.2056704251 0 -5.6405978469 0.2834217645 0.1573252491 0 4.8076425673 0.6081798172 -0.5891191082 0 4.4592940264 1.2454408093 1.7701243957 0 2.8362675561 1.1693561291 2.4851653014 0 3.7513593668 -0.321915645 2.2189547478 0 4.827468179 -1.5288526342 0.7225651528 0 3.5162463279 -2.1585598816 -0.2897962447 0 5.1031217679 -1.8260054916 -0.9934925674 0 4.1047031634 -0.4297115574 -2.7554075868 0 3.1435662962 1.001835411 -2.3903238021 0 2.4594088186 -0.6139825145 -2.1374379053 0 0.5213279584 2.5945233685 -0.524680701 0 -2.7195424531 -2.5642417049 -0.1768700568 0 -3.4622211181 2.9173667467 0.2087371281 0 -5.0974878562 -1.7883274956 0.024887163 0 -5.8906822113 2.4305521586 0.2755063973 0 -6.706122613 0.0888614293 0.1912045427 0 0.5698012542 -3.9516047784 0.2130621022 Gaussian 16 2-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1755,2.9427,-.225;-.0375,-3.2437,.4905;.561,-2.359,-1.4944;1.6814,-.2342,.4492;1.1361,1.8456,-.232;-1.5578,1.1375,.0623;2.9317,.5486,.4058;3.9321,-.0495,-.6312;2.4872,1.9442,-.0529;3.5346,.6657,1.8124;4.3673,-1.4726,-.2658;3.3708,-.0153,-2.0594;.7369,.5409,.0642;-.6841,.1551,-.0323;-1.0589,-1.2153,-.1524;-2.8881,.8417,.0778;-3.3581,-.5059,.0224;-2.3946,-1.533,-.0974;-.0742,-2.298,-.4619;-3.8278,1.8982,.1676;-4.7513,-.7617,.0666;-5.1745,1.62,.2057;-5.6406,.2834,.1573;4.8076,.6082,-.5891;4.4593,1.2454,1.7701;2.8363,1.1694,2.4852;3.7514,-.3219,2.219;4.8275,-1.5289,.7226;3.5162,-2.1586,-.2898;5.1031,-1.826,-.9935;4.1047,-.4297,-2.7554;3.1436,1.0018,-2.3903;2.4594,-.614,-2.1374;.5213,2.5945,-.5247;-2.7195,-2.5642,-.1769;-3.4622,2.9174,.2087;-5.0975,-1.7883,.0249;-5.8907,2.4306,.2755;-6.7061,.0889,.1912;.5698,-3.9516,.2131; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolino #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 imazaquin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 608 A 608 964 631 82 82 1912.0915460340 40 40 40 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 -0.0439902343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.007588 0.000000 6.046090 2.254051 0.000000 3.574887 3.465966 3.089948 0.000000 2.315743 5.272618 4.427595 2.255503 0.000000 5.074019 4.657121 4.374692 3.538847 2.800961 0.000000 2.487736 4.817116 4.205387 1.475800 2.304999 4.540920 0.000000 3.112925 5.217197 4.176595 2.503461 3.401232 5.659415 1.560090 0.000000 1.224912 5.795099 4.930114 2.376337 1.366435 4.126242 1.534782 2.529236 0.000000 3.076402 5.458105 5.378354 2.470354 3.365186 5.405352 1.534865 2.576916 2.492120 0.000000 4.573522 4.807398 4.096783 3.042899 4.631723 6.482852 2.568579 1.532441 3.905783 3.095935 0.000000 3.486049 5.342382 3.702360 3.032366 3.434538 5.488310 2.566667 1.534931 2.940491 3.934606 2.516750 0.000000 3.434969 3.886422 3.296919 1.281037 1.396248 2.370994 2.221183 3.322863 2.246416 3.301337 4.164500 3.428741 0.000000 4.764871 3.498969 3.163606 2.445122 2.492162 1.318136 3.663347 4.659336 3.641145 4.632575 5.312274 4.536483 1.475559 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9.873547 10.660180 11.658605 10.477552 12.022000 11.217192 10.223218 9.482802 7.682895 4.802838 4.303911 2.477742 2.481041 0.000000 7.383271 0.973143 2.334943 3.887181 5.841824 5.517970 5.086010 5.219638 6.205440 5.715573 4.560222 5.338937 4.498062 4.300839 3.205272 5.911993 5.228571 3.838509 1.898573 7.318580 6.205695 8.002486 7.517155 6.276498 6.675469 6.043473 5.226907 4.925145 3.485601 5.150237 5.806124 6.159420 4.498354 6.587747 3.591184 7.964923 6.069048 9.081502 8.322554 0.000000 C17H17N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 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0.5118988 0.1643472 0.1356387 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= 608 RedAO= T EigKep= 1.31D-06 NBF= 608 NBsUse= 604 1.00D-06 EigRej= 9.09D-07 NBFU= 604 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= 628 628 628 628 628 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.38154596310 -1048.38154596 1 1.043989175047e+03 -6.268409227811e+03 2.263981344761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245914408 LenY= 4245515616 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 3.9034 317.63 0.0254 0.000 81 83 -0.28979 81 84 0.10743 82 83 0.60238 82 84 0.14845 -1048.23809787 2 Singlet-A 4.0786 303.99 0.1261 0.000 80 83 -0.14832 81 83 0.50307 82 83 0.30411 82 84 -0.33116 3 Singlet-A 4.1649 297.69 0.0081 0.000 78 83 -0.11273 80 83 0.63484 80 84 0.16849 82 83 0.12089 82 84 -0.14245 4 Singlet-A 4.3090 287.73 0.0124 0.000 78 83 0.49953 79 83 0.44383 81 83 -0.12487 82 84 -0.12350 5 Singlet-A 4.5266 273.90 0.2489 0.000 78 83 0.39353 79 83 -0.27743 81 83 0.31841 82 84 0.37280 6 Singlet-A 4.7348 261.85 0.0949 0.000 78 83 -0.13725 79 83 0.22693 79 84 -0.11504 81 84 0.59651 82 84 0.18395 7 Singlet-A 4.8544 255.41 0.1692 0.000 78 84 -0.11592 79 83 -0.11827 79 84 -0.11117 80 83 -0.20618 80 84 0.58816 80 85 -0.10937 82 84 -0.16816 8 Singlet-A 4.9270 251.64 0.7021 0.000 78 83 -0.20537 79 83 0.36332 79 84 0.10357 80 84 0.25210 81 83 0.13835 81 84 -0.28899 82 84 0.32767 9 Singlet-A 5.0260 246.69 0.0880 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2.59362 2.60178 2.60546 2.61119 2.63036 2.64525 2.65241 2.66496 2.66870 2.68589 2.69996 2.70695 2.71364 2.71571 2.72992 2.73186 2.73570 2.74066 2.75244 2.76665 2.77167 2.78366 2.78889 2.79857 2.80211 2.80241 2.82350 2.83583 2.83725 2.85135 2.86363 2.86841 2.87655 2.89084 2.89383 2.90678 2.91709 2.92793 2.93083 2.94056 2.96073 2.97734 2.98428 2.99569 2.99901 3.01436 3.02787 3.04628 3.05593 3.06710 3.07654 3.07945 3.10165 3.14589 3.17024 3.18284 3.19024 3.21533 3.21922 3.25409 3.28092 3.29480 3.31352 3.34360 3.35231 3.37895 3.38446 3.40281 3.42617 3.46131 3.48574 3.51221 3.52965 3.53828 3.57683 3.57921 3.59617 3.61391 3.65079 3.66776 3.75526 3.78129 3.80130 3.81759 3.82435 3.82903 3.83430 3.85779 3.86741 3.91573 3.93988 3.96711 3.98214 3.99656 4.02903 4.03110 4.07605 4.08721 4.09644 4.16909 4.19210 4.20636 4.26772 4.30460 4.34069 4.45100 4.52396 4.60713 4.82129 4.86143 4.91978 5.03364 5.10447 5.13515 5.15931 5.17715 5.27109 5.29729 5.41039 5.59929 5.80102 5.86030 23.59657 23.78827 23.81190 23.82104 23.84304 23.89069 23.91977 23.93219 23.96424 23.97761 23.97948 23.99572 24.00306 24.03023 24.11565 24.12495 24.18323 35.57811 35.70641 35.74988 49.88156 49.99424 50.04773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.501732 -0.133517 -0.291395 0.115279 -0.238369 0.120311 0.586327 -0.020156 0.007710 -0.351183 -0.671783 -0.491918 -0.365173 -0.365030 -0.031257 -0.978547 1.033952 0.233852 -0.279932 -0.327348 0.120941 -0.222781 -0.178289 0.171035 0.182693 0.176207 0.177258 0.156953 0.158303 0.157272 0.160547 0.151397 0.155854 0.377332 0.190383 0.166070 0.170646 0.175952 0.176705 0.325430 -0.00000 -7.6226 3.7200 -1.5876 8.6292 -110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520 17.9538 -4.6885 -13.2653 13.0740 -6.0424 -3.5520 -172.6792 102.6481 -5.1734 -79.7933 57.7408 -13.9377 26.8717 -10.2812 -19.4955 5.2605 -6875.6133 -1990.1441 -646.9313 256.5364 -37.8551 235.6259 -65.9879 -11.2559 -11.8077 -1744.1405 -1507.1723 -496.9830 24.4352 -58.4700 -16.8089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2022-06-02T00:00:00.000 0 Electronicspectrum imazaquin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.381546 RMSD=6.745e-09 PG=C01 [X(C17H17N3O3)] 0 3.1755057102 2.9426743672 -0.2250127501 0 -0.0375277317 -3.2436604424 0.4905047274 0 0.560950761 -2.3590126439 -1.4944307835 0 1.6813576752 -0.2342341568 0.4492209877 0 1.1361088855 1.8456443649 -0.2320308419 0 -1.5578115465 1.1374555536 0.062324317 0 2.9316517906 0.5486206604 0.4057602062 0 3.9321113585 -0.049460568 -0.6311873551 0 2.4871566209 1.9442000213 -0.0528645764 0 3.5346016806 0.6657495521 1.8123665225 0 4.367312468 -1.4726443441 -0.2657769235 0 3.3707876344 -0.0152750429 -2.0593893166 0 0.7369023159 0.5408859088 0.0641913944 0 -0.6840512894 0.1550788628 -0.0323371211 0 -1.0589016253 -1.2152743446 -0.1524393399 0 -2.8881334793 0.8417291509 0.0777725778 0 -3.35813981 -0.505898555 0.0224340334 0 -2.3946493629 -1.5329679517 -0.0973878165 0 -0.0742072494 -2.2980485205 -0.4619080698 0 -3.8278204118 1.8982220223 0.1675677798 0 -4.7512871182 -0.7617423543 0.0666142041 0 -5.1744728271 1.6200239131 0.2056704251 0 -5.6405978469 0.2834217645 0.1573252491 0 4.8076425673 0.6081798172 -0.5891191082 0 4.4592940264 1.2454408093 1.7701243957 0 2.8362675561 1.1693561291 2.4851653014 0 3.7513593668 -0.321915645 2.2189547478 0 4.827468179 -1.5288526342 0.7225651528 0 3.5162463279 -2.1585598816 -0.2897962447 0 5.1031217679 -1.8260054916 -0.9934925674 0 4.1047031634 -0.4297115574 -2.7554075868 0 3.1435662962 1.001835411 -2.3903238021 0 2.4594088186 -0.6139825145 -2.1374379053 0 0.5213279584 2.5945233685 -0.524680701 0 -2.7195424531 -2.5642417049 -0.1768700568 0 -3.4622211181 2.9173667467 0.2087371281 0 -5.0974878562 -1.7883274956 0.024887163 0 -5.8906822113 2.4305521586 0.2755063973 0 -6.706122613 0.0888614293 0.1912045427 0 0.5698012542 -3.9516047784 0.2130621022 Gaussian 16 2-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1755,2.9427,-.225;-.0375,-3.2437,.4905;.561,-2.359,-1.4944;1.6814,-.2342,.4492;1.1361,1.8456,-.232;-1.5578,1.1375,.0623;2.9317,.5486,.4058;3.9321,-.0495,-.6312;2.4872,1.9442,-.0529;3.5346,.6657,1.8124;4.3673,-1.4726,-.2658;3.3708,-.0153,-2.0594;.7369,.5409,.0642;-.6841,.1551,-.0323;-1.0589,-1.2153,-.1524;-2.8881,.8417,.0778;-3.3581,-.5059,.0224;-2.3946,-1.533,-.0974;-.0742,-2.298,-.4619;-3.8278,1.8982,.1676;-4.7513,-.7617,.0666;-5.1745,1.62,.2057;-5.6406,.2834,.1573;4.8076,.6082,-.5891;4.4593,1.2454,1.7701;2.8363,1.1694,2.4852;3.7514,-.3219,2.219;4.8275,-1.5289,.7226;3.5162,-2.1586,-.2898;5.1031,-1.826,-.9935;4.1047,-.4297,-2.7554;3.1436,1.0018,-2.3903;2.4594,-.614,-2.1374;.5213,2.5945,-.5247;-2.7195,-2.5642,-.1769;-3.4622,2.9174,.2087;-5.0975,-1.7883,.0249;-5.8907,2.4306,.2755;-6.7061,.0889,.1912;.5698,-3.9516,.2131; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolino #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 imazaquin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1188 A 1050 A 1050 1521 1188 82 82 1912.0915460340 40 40 40 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 -0.0439902343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.007588 0.000000 6.046090 2.254051 0.000000 3.574887 3.465966 3.089948 0.000000 2.315743 5.272618 4.427595 2.255503 0.000000 5.074019 4.657121 4.374692 3.538847 2.800961 0.000000 2.487736 4.817116 4.205387 1.475800 2.304999 4.540920 0.000000 3.112925 5.217197 4.176595 2.503461 3.401232 5.659415 1.560090 0.000000 1.224912 5.795099 4.930114 2.376337 1.366435 4.126242 1.534782 2.529236 0.000000 3.076402 5.458105 5.378354 2.470354 3.365186 5.405352 1.534865 2.576916 2.492120 0.000000 4.573522 4.807398 4.096783 3.042899 4.631723 6.482852 2.568579 1.532441 3.905783 3.095935 0.000000 3.486049 5.342382 3.702360 3.032366 3.434538 5.488310 2.566667 1.534931 2.940491 3.934606 2.516750 0.000000 3.434969 3.886422 3.296919 1.281037 1.396248 2.370994 2.221183 3.322863 2.246416 3.301337 4.164500 3.428741 0.000000 4.764871 3.498969 3.163606 2.445122 2.492162 1.318136 3.663347 4.659336 3.641145 4.632575 5.312274 4.536483 1.475559 0.000000 5.934982 2.360282 2.394368 2.972113 3.767443 2.414616 4.398571 5.147672 4.750444 5.338444 5.433496 4.969769 2.521099 1.425765 0.000000 6.424435 4.998671 4.961124 4.709132 4.159129 1.362883 5.836385 6.914664 5.488739 6.655172 7.623375 6.669034 3.637523 2.311188 2.762309 0.000000 7.392050 4.329076 4.592840 5.064828 5.078659 2.437906 6.389087 7.333711 6.338465 7.217098 7.791038 7.060677 4.226922 2.755112 2.412528 1.428310 0.000000 7.146628 2.971213 3.371891 4.312693 4.888702 2.803028 5.740701 6.520248 5.993722 6.605871 6.764327 6.276393 3.759467 2.404138 1.374111 2.431747 1.413344 0.000000 6.171056 1.342616 1.213773 2.858583 4.322950 3.778702 4.229842 4.597324 4.972381 5.194220 4.521820 4.430687 2.999038 2.564035 1.495926 4.250605 3.772347 2.470359 0.000000 7.091655 6.396058 6.336213 5.914198 4.980265 2.396410 6.897001 8.040399 6.318990 7.643926 8.871907 7.774366 4.763375 3.600249 4.178896 1.416775 2.453866 3.727901 5.665204 0.000000 8.754530 5.344074 5.762639 6.465568 6.445858 3.715543 7.801258 8.740462 7.728614 8.587278 9.152307 8.428832 5.640662 4.170463 3.726578 2.458167 1.417134 2.485041 4.951227 2.817515 0.000000 8.465048 7.079884 7.184578 7.106335 6.329765 3.651528 8.179071 9.296095 7.672841 8.907305 10.041540 8.990338 6.010733 4.729334 5.010497 2.418563 2.802176 4.214335 6.466039 1.375616 2.423063 0.000000 9.216371 6.629156 6.940458 7.346033 6.965335 4.172235 8.579948 9.610896 8.298359 9.331110 10.169614 9.284832 6.383375 4.961834 4.830526 2.809643 2.418850 3.728315 6.167021 2.427725 1.375307 1.416374 0.000000 2.871639 6.283147 5.259107 3.400216 3.890886 6.420554 2.124305 1.095817 2.730783 2.718654 2.151341 2.148242 4.123381 5.538412 6.158897 7.728147 8.264089 7.529895 5.682852 8.764018 9.678833 10.064698 10.479903 0.000000 2.917068 6.481579 6.232695 3.413379 3.925867 6.255702 2.163502 2.778667 2.775046 1.092192 3.397255 4.176054 4.154853 5.558035 6.340493 7.550611 8.199627 7.627824 6.171784 8.465848 9.579433 9.767154 10.272995 2.468497 0.000000 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;6;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.153,-2.9352,.3309;-.0777,3.1584,-.909;.5917,2.4823,1.1344;1.6385,.1614,-.6164;1.1163,-1.8336,.2971;-1.5858,-1.147,.028;2.8888,-.6187,-.5367;3.9269,.0793,.3955;2.4599,-1.9568,.0806;3.4401,-.8845,-1.9443;4.35,1.4546,-.1317;3.4179,.1967,1.8388;.7079,-.5649,-.1188;-.7082,-.1643,-.0118;-1.077,1.2129,-.0217;-2.9155,-.8482,.0298;-3.3818,.5001,-.0387;-2.4136,1.5295,-.0614;-.0807,2.3172,.1375;-3.8589,-1.9037,.0845;-4.7754,.7567,-.059;-5.2058,-1.6246,.0663;-5.6685,-.288,-.0082;4.7997,-.5833,.3907;4.3651,-1.461,-1.8752;2.7172,-1.452,-2.5353;3.6429,.0545,-2.4591;4.7739,1.4055,-1.1364;3.501,2.1434,-.1486;5.1121,1.8783,.5282;4.177,.6778,2.4609;3.2018,-.7793,2.2819;2.5105,.8046,1.8869;.5119,-2.545,.6882;-2.7343,2.565,-.0781;-3.4961,-2.9234,.1366;-5.1188,1.7837,-.112;-5.9249,-2.4345,.1071;-6.7343,-.0929,-.0237;.54,3.8884,-.7289; 0.5118988 0.1643472 0.1356387 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= 1050 RedAO= T EigKep= 1.02D-06 NBF= 1050 NBsUse= 1045 1.00D-06 EigRej= 8.32D-07 NBFU= 1045 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= 1174 1174 1174 1174 1174 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1048.38660372080 -1048.45097380651 -0.064370085711 -1048.45102122962 -0.000047423106 -1048.45125043101 -0.000229201393 -1048.45127864232 -0.000028211310 -1048.45128230635 -0.000003664030 -1048.45128263558 -0.000000329231 -1048.45128265560 -0.000000020016 -1048.45128265740 -0.000000001798 -1048.45128265757 -0.000000000171 -1048.45128265753 0.000000000040 -1048.45128265762 -0.000000000094 -1048.45128266 12 1.043667850721e+03 -6.268484914519e+03 2.264308619100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243870804 LenY= 4242458272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.70892 1.71738 1.72797 1.73438 1.74354 1.74897 1.75990 1.76202 1.77015 1.78580 1.78981 1.79595 1.79974 1.82039 1.82260 1.82731 1.83400 1.85465 1.86381 1.88100 1.88582 1.88725 1.89050 1.91224 1.91914 1.92121 1.92769 1.93964 1.94789 1.95092 1.95585 1.96806 1.97851 1.98069 2.00063 2.00741 2.01381 2.02372 2.02627 2.03234 2.03875 2.05068 2.05877 2.05940 2.06424 2.07586 2.08063 2.09331 2.10127 2.11038 2.11950 2.13350 2.13712 2.14537 2.15024 2.15365 2.16223 2.16873 2.17535 2.18434 2.19437 2.20147 2.21157 2.22382 2.23537 2.24323 2.25190 2.26828 2.27591 2.29462 2.30313 2.31071 2.33148 2.34520 2.34965 2.36191 2.36869 2.37940 2.38087 2.39158 2.40069 2.40596 2.42721 2.43840 2.44931 2.45511 2.46953 2.50144 2.51393 2.51694 2.53024 2.53740 2.54364 2.55388 2.57284 2.58213 2.58895 2.59715 2.63583 2.64243 2.64585 2.67357 2.68648 2.70596 2.71767 2.71977 2.73683 2.74888 2.75393 2.76864 2.77315 2.78506 2.79364 2.79677 2.81967 2.82317 2.83036 2.83882 2.84797 2.85148 2.85957 2.86371 2.86903 2.87611 2.88203 2.88927 2.89324 2.89891 2.90189 2.91331 2.92116 2.92847 2.93359 2.93819 2.94350 2.95732 2.96822 2.97320 2.97763 2.99056 3.00182 3.00671 3.01654 3.02013 3.02407 3.03540 3.03789 3.05087 3.05868 3.06398 3.07034 3.07721 3.08684 3.09766 3.10950 3.11567 3.12371 3.12741 3.13240 3.13995 3.14634 3.16185 3.16788 3.17245 3.17551 3.18617 3.19442 3.20283 3.20788 3.21494 3.22071 3.23220 3.24643 3.24884 3.25980 3.26967 3.28017 3.28655 3.29119 3.29765 3.30393 3.31522 3.31829 3.32317 3.33555 3.34096 3.35010 3.35236 3.35402 3.36133 3.37386 3.37846 3.38502 3.39138 3.39343 3.40205 3.40983 3.42142 3.42952 3.43648 3.44184 3.44538 3.45512 3.46451 3.47927 3.48371 3.48776 3.49782 3.50189 3.50980 3.51870 3.53747 3.53800 3.54828 3.55528 3.55919 3.58067 3.58151 3.58846 3.59605 3.61658 3.62321 3.63708 3.64879 3.65377 3.66243 3.66810 3.67563 3.67719 3.68798 3.69763 3.71557 3.72246 3.72704 3.73347 3.75053 3.75853 3.76241 3.76851 3.77027 3.78426 3.79759 3.79994 3.80751 3.81000 3.81621 3.82708 3.84945 3.85781 3.87567 3.88889 3.89625 3.90952 3.92805 3.93321 3.95136 3.95509 3.95999 3.97027 3.98476 3.99521 4.00071 4.01772 4.02546 4.03426 4.05220 4.07047 4.07765 4.09209 4.11833 4.12610 4.14073 4.14573 4.14858 4.15568 4.16328 4.17796 4.18319 4.19543 4.21671 4.22690 4.22888 4.24474 4.25350 4.25780 4.27285 4.28779 4.29052 4.30723 4.31602 4.32176 4.32755 4.33872 4.34203 4.35069 4.35348 4.37107 4.37746 4.38499 4.38901 4.39890 4.40029 4.41832 4.42228 4.43061 4.43145 4.43705 4.44312 4.45135 4.46820 4.47054 4.47807 4.48238 4.49452 4.51657 4.52272 4.53736 4.54119 4.55095 4.55491 4.57117 4.58309 4.58654 4.59068 4.59261 4.60979 4.61577 4.62419 4.62833 4.64100 4.66213 4.67687 4.68973 4.71059 4.72310 4.72687 4.73231 4.73698 4.74043 4.76785 4.77529 4.78076 4.78672 4.80917 4.82571 4.84349 4.85596 4.86201 4.86886 4.88936 4.90258 4.91621 4.94772 4.95813 4.97461 4.99129 5.01084 5.02507 5.04293 5.05689 5.07633 5.10102 5.11003 5.11831 5.12519 5.13527 5.17524 5.19326 5.23789 5.26479 5.27047 5.30031 5.32680 5.37490 5.41334 5.43423 5.44693 5.46702 5.47936 5.49944 5.51092 5.51479 5.53410 5.55132 5.56543 5.58435 5.59954 5.61828 5.62750 5.65302 5.66665 5.68419 5.72992 5.74134 5.75936 5.77778 5.79895 5.81783 5.82958 5.83435 5.84764 5.86770 5.87899 5.89915 5.92102 5.94605 5.97327 6.00293 6.01284 6.04361 6.12361 6.16059 6.16761 6.27286 6.29826 6.33350 6.34919 6.45355 6.51160 6.59131 6.77094 6.82169 6.87930 6.93561 6.97797 7.06737 7.07210 7.11135 7.12841 7.14312 7.17631 7.19084 7.19508 7.23203 7.25592 7.25762 7.28378 7.28819 7.30033 7.31417 7.32018 7.33904 7.34744 7.35012 7.35299 7.36379 7.36857 7.39315 7.40552 7.41576 7.43294 7.44074 7.47465 7.48186 7.49577 7.50359 7.51847 7.55400 7.57002 7.59203 7.61308 7.62105 7.62485 7.63847 7.64598 7.65791 7.66947 7.68150 7.70410 7.72653 7.75428 7.77251 7.80072 7.81726 7.84683 7.85168 7.90794 7.92288 7.93767 7.94759 7.98513 7.99118 8.00434 8.01391 8.02031 8.03340 8.06791 8.10244 8.12787 8.14268 8.17330 8.17778 8.20610 8.23062 8.25925 8.29767 8.32197 8.34028 8.37881 8.42276 8.44643 8.46622 8.50315 8.55387 8.59040 8.61203 8.76178 8.78954 8.90244 8.94486 9.36244 10.38783 10.40900 10.50915 10.52484 10.58480 10.67901 10.71477 10.75980 10.89075 11.11043 11.20448 11.22974 11.33632 11.50452 11.77809 14.36977 14.40023 14.41938 14.43479 14.44344 14.45778 14.49252 14.67503 14.69343 14.74523 14.82272 14.87598 15.04296 15.08504 15.23428 24.05822 24.32889 24.38763 24.42826 24.51729 24.53026 24.56194 24.86635 25.05706 25.08476 25.12549 25.14552 25.27131 25.32177 25.44768 25.61270 25.78081 36.18416 36.33186 36.42635 50.19965 50.46475 50.48097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.951077 -0.555305 -0.808602 -0.804724 -0.915384 -1.141855 -0.326112 0.217528 1.357004 -0.245867 -0.570690 -0.522463 0.640727 0.151981 0.953581 -0.256157 1.092375 -0.140587 0.755869 -0.057041 -0.312476 -0.181230 -0.418216 0.138456 0.175441 0.168090 0.168091 0.162750 0.185653 0.157580 0.151207 0.161902 0.203616 0.260868 0.160257 0.158491 0.160971 0.160018 0.160010 0.305320 -0.00000 -7.6157 3.6469 -1.6364 8.6010 -110.4887 -132.7599 -140.8595 12.9230 -5.9063 -3.7470 17.5474 -4.7239 -12.8235 12.9230 -5.9063 -3.7470 -170.5641 101.2788 -5.2343 -79.3160 56.8371 -13.6505 25.9990 -9.8394 -19.9546 5.1866 -6886.6066 -1991.1251 -646.2900 253.6112 -36.7557 231.4070 -67.3943 -10.7740 -12.5154 -1744.2134 -1504.3606 -494.6304 23.7649 -57.3235 -16.7982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2022-06-02T00:00:00.000 0 Single Point imazaquin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.4512827 RMSD=3.562e-09 Dipole=-2.9779013,-1.4910817,0.5995051 Quadrupole=13.2399652,-2.9799185,-10.2600467,-10.0992333,2.516326,-1.7383752 PG=C01 [X(C17H17N3O3)] 0 3.1755057102 2.9426743672 -0.2250127501 0 -0.0375277317 -3.2436604424 0.4905047274 0 0.560950761 -2.3590126439 -1.4944307835 0 1.6813576752 -0.2342341568 0.4492209877 0 1.1361088855 1.8456443649 -0.2320308419 0 -1.5578115465 1.1374555536 0.062324317 0 2.9316517906 0.5486206604 0.4057602062 0 3.9321113585 -0.049460568 -0.6311873551 0 2.4871566209 1.9442000213 -0.0528645764 0 3.5346016806 0.6657495521 1.8123665225 0 4.367312468 -1.4726443441 -0.2657769235 0 3.3707876344 -0.0152750429 -2.0593893166 0 0.7369023159 0.5408859088 0.0641913944 0 -0.6840512894 0.1550788628 -0.0323371211 0 -1.0589016253 -1.2152743446 -0.1524393399 0 -2.8881334793 0.8417291509 0.0777725778 0 -3.35813981 -0.505898555 0.0224340334 0 -2.3946493629 -1.5329679517 -0.0973878165 0 -0.0742072494 -2.2980485205 -0.4619080698 0 -3.8278204118 1.8982220223 0.1675677798 0 -4.7512871182 -0.7617423543 0.0666142041 0 -5.1744728271 1.6200239131 0.2056704251 0 -5.6405978469 0.2834217645 0.1573252491 0 4.8076425673 0.6081798172 -0.5891191082 0 4.4592940264 1.2454408093 1.7701243957 0 2.8362675561 1.1693561291 2.4851653014 0 3.7513593668 -0.321915645 2.2189547478 0 4.827468179 -1.5288526342 0.7225651528 0 3.5162463279 -2.1585598816 -0.2897962447 0 5.1031217679 -1.8260054916 -0.9934925674 0 4.1047031634 -0.4297115574 -2.7554075868 0 3.1435662962 1.001835411 -2.3903238021 0 2.4594088186 -0.6139825145 -2.1374379053 0 0.5213279584 2.5945233685 -0.524680701 0 -2.7195424531 -2.5642417049 -0.1768700568 0 -3.4622211181 2.9173667467 0.2087371281 0 -5.0974878562 -1.7883274956 0.024887163 0 -5.8906822113 2.4305521586 0.2755063973 0 -6.706122613 0.0888614293 0.1912045427 0 0.5698012542 -3.9516047784 0.2130621022