Gaussian 16 GINC-BELVIS18 APULGAR Optimization metolachlor CONF14 gas EM64L-G16RevC.01 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 76 76 558 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H22ClNO2)] C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.61899999999986 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6681,1.7091,2.3835;-2.207,-1.4268,-.9299;-.6256,3.1441,.3428;-.4615,.9429,-.1612;-1.8862,.929,-.5556;.3839,-.1794,-.4103;.5238,-1.1969,.5376;-2.2104,-.1747,-1.5492;1.0738,-.2262,-1.6313;-2.8185,.9011,.6499;-.1417,-1.1733,1.8876;.0432,2.1364,.2614;1.3515,-2.273,.2259;1.8811,-1.3225,-1.9063;1.0162,.911,-2.6124;2.0167,-2.3459,-.9831;-1.1106,-2.3293,2.1213;1.5103,2.1751,.666;-1.9709,-2.4925,-1.8042;-2.0654,1.8677,-1.0883;-3.2016,.0482,-1.972;-1.5061,-.148,-2.3908;-2.7431,-.0318,1.2041;-3.8526,1.0081,.3182;-2.6023,1.7288,1.3216;.6425,-1.2037,2.648;-.6567,-.2274,2.0391;1.4817,-3.0644,.9542;2.4153,-1.3679,-2.8474;1.6956,1.7176,-2.3235;1.3233,.5827,-3.6044;.0275,1.3575,-2.703;2.6535,-3.193,-1.2025;-1.5397,-2.2651,3.1216;-.6153,-3.2978,2.0428;-1.9253,-2.3121,1.4008;2.1562,1.5155,.0929;1.8552,3.2015,.5731;-1.0059,-2.392,-2.3157;-2.7559,-2.5924,-2.5647;-1.9488,-3.4069,-1.213; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369950/Gau-15004.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369950/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolachlor #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metolachlor CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 -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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7867 1.3969 1.3985 1.2122 1.4784 1.427 1.363 1.52 1.5242 1.0941 1.3976 1.4032 1.5053 1.3929 1.1005 1.0977 1.389 1.503 1.0877 1.0912 1.0877 1.5263 1.0928 1.0876 1.5223 1.3818 1.0835 1.3849 1.0831 1.0934 1.0891 1.0886 1.0822 1.0903 1.0907 1.0877 1.0866 1.0868 1.0969 1.0976 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.9733 121.1297 116.6014 121.5628 112.7539 112.2475 106.2424 111.9171 105.6511 107.4915 120.8924 117.9924 121.1144 123.5445 118.0374 118.3975 111.1333 110.737 111.1069 107.2305 110.2817 106.1661 118.964 121.5966 119.3606 112.0994 109.7216 110.6659 107.7374 108.9224 107.5454 113.9579 107.8368 110.3597 109.1443 109.6829 105.4907 122.9903 119.5175 117.4842 121.51 119.0295 119.4579 120.5465 119.4526 119.9977 111.2148 110.8304 113.545 106.7228 106.4885 107.6943 119.8074 120.1287 120.0577 110.2239 111.9149 111.2268 107.2773 108.1836 107.8492 109.5117 107.2276 107.4837 114.6663 107.8874 109.8474 111.7305 112.446 107.6927 108.3254 108.1952 108.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 33 -156.1419 84.7853 -32.9421 58.9926 -63.071 177.6764 -16.0119 111.4973 -131.2826 154.505 -77.9858 39.2343 -90.3995 89.899 99.5566 -80.1449 1.3323 -179.7039 171.8051 -9.2312 72.9891 -165.8579 -50.6829 -54.6941 66.4589 -178.3661 -171.3851 -50.2321 64.9429 -66.8488 173.4907 54.9696 61.1046 -58.5558 -177.077 176.6794 57.0189 -61.5023 -2.4664 179.2179 177.2257 -1.09 -178.707 4.5436 1.5922 -175.1572 118.83 -119.8401 -5.0893 -62.86 58.4699 173.2207 -0.2023 179.2118 -178.6065 0.8076 -0.8034 179.8511 176.0198 -3.3256 79.9532 -161.4963 -40.1295 -96.7836 21.7669 143.1338 178.7586 59.4594 -61.2505 58.1574 -61.1418 178.1483 -56.9578 -176.257 63.033 92.548 -146.8885 -24.1503 -86.4531 34.1103 156.8485 0.9745 -179.9294 -178.4371 0.6589 -0.4554 -179.5522 178.8864 -0.2103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 558 A 877 577 1762.8114718672 41 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= 558 RedAO= T EigKep= 1.87D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.42D-07 NBFU= 555 Berny optimization. local minimum Step number 19 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00303 0.00430 0.00446 0.00534 0.00886 0.01233 0.01409 0.01533 0.01585 0.01691 0.01775 0.02117 0.02238 0.02263 0.02286 0.02311 0.02368 0.02638 0.03105 0.03924 0.04206 0.04928 0.05093 0.05437 0.05474 0.05592 0.05617 0.05751 0.05886 0.05932 0.06446 0.06943 0.07005 0.07245 0.07786 0.09632 0.10256 0.10668 0.11607 0.12808 0.13810 0.14388 0.15060 0.15611 0.15967 0.15991 0.15999 0.16000 0.16001 0.16002 0.16004 0.16009 0.16019 0.16048 0.16058 0.16087 0.16265 0.16419 0.16874 0.19100 0.20369 0.21857 0.22117 0.22296 0.23517 0.23717 0.24829 0.25029 0.25106 0.25257 0.25438 0.26640 0.29026 0.29732 0.29966 0.30439 0.31240 0.31891 0.32531 0.33531 0.33773 0.33974 0.34076 0.34336 0.34436 0.34507 0.34589 0.34689 0.34725 0.34786 0.34860 0.34933 0.34976 0.35012 0.35162 0.35176 0.35263 0.35512 0.35606 0.35668 0.35757 0.36494 0.38965 0.40369 0.41598 0.43621 0.44325 0.45780 0.46952 0.47624 0.48488 0.48821 0.49069 0.54221 0.56038 0.98652 -4.28827790e-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 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 A73 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 3.43424 2.67794 2.67566 2.31117 2.82735 2.72697 2.58881 2.88096 2.89513 2.06836 2.65353 2.66452 2.85909 2.64515 2.07886 2.07063 2.63765 2.85522 2.05793 2.06706 2.05916 2.90474 2.06897 2.05685 2.88785 2.62423 2.04981 2.63096 2.04992 2.07130 2.06239 2.06129 2.04921 2.06654 2.06669 2.05981 2.05258 2.05207 2.07534 2.07682 2.06055 1.98464 2.12065 2.02380 2.12525 1.96642 1.94796 1.83954 1.95385 1.86434 1.88407 2.10592 2.05804 2.11923 2.15030 2.05782 2.07487 1.92739 1.91932 1.92358 1.88342 1.93420 1.87478 2.07228 2.11706 2.09275 1.93809 1.91138 1.91972 1.88668 1.91778 1.88924 1.98818 1.87885 1.91703 1.90783 1.91808 1.84822 2.14443 2.08501 2.05375 2.11962 2.07505 2.08849 2.10430 2.08378 2.09507 1.93606 1.93444 1.96729 1.87241 1.85763 1.89183 2.09290 2.09578 2.09445 1.92303 1.94452 1.93130 1.87876 1.89760 1.88706 1.93292 1.85491 1.86277 1.99061 1.87565 1.94350 1.93637 1.94880 1.86771 1.90615 1.90141 1.90231 -2.76670 1.43984 -0.62383 1.07747 -1.05329 -3.13356 -0.23777 1.97791 -2.26445 2.73104 -1.33647 0.70436 -1.58160 1.56245 1.74284 -1.39630 0.01506 -3.12794 2.98337 -0.15963 1.28935 -2.89550 -0.84730 -0.92319 1.17514 -3.05985 -2.98204 -0.88370 1.16449 -1.20088 3.00000 0.92581 1.02161 -1.06070 -3.13489 3.06865 0.98634 -1.08785 -0.03287 3.13021 3.10618 -0.01392 -3.12204 0.06980 0.02203 -3.06932 2.03574 -2.12896 -0.12435 -1.12754 0.99094 2.99555 -0.00429 3.13008 -3.12534 0.00902 -0.01201 3.13907 3.08006 -0.05204 1.36420 -2.84087 -0.71695 -1.72657 0.35155 2.47547 3.10439 1.02033 -1.07968 1.00208 -1.08198 3.10119 -1.01927 -3.10333 1.07984 1.67848 -2.51337 -0.35001 -1.46175 0.62958 2.79294 0.01406 -3.13902 -3.12025 0.00985 -0.00564 -3.13575 3.12640 -0.00371 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00010 0.00010 0.00010 -0.00011 -0.00009 -0.00008 -0.00014 -0.00013 -0.00012 -0.00001 -0.00004 0.00001 -0.00001 0.00006 -0.00001 0.00004 -0.00003 0.00017 0.00014 0.00013 0.00013 0.00010 0.00009 0.00016 0.00012 0.00011 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00007 -0.00003 0.00010 0.00000 0.00002 -0.00009 -0.00001 -0.00012 -0.00019 -0.00018 -0.00017 -0.00010 -0.00008 -0.00008 0.00001 0.00003 -0.00008 -0.00006 -0.00001 -0.00004 0.00010 0.00007 0.00008 0.00008 0.00009 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00012 -0.00011 -0.00013 -0.00005 -0.00005 -0.00007 -0.00003 0.00002 -0.00005 -0.00000 0.00002 -0.00002 0.00005 0.00001 0.00006 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00007 -0.00001 -0.00000 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00008 0.00009 0.00009 0.00018 0.00017 0.00018 -0.00022 -0.00020 -0.00020 -0.00002 0.00000 0.00001 0.00005 0.00010 -0.00018 -0.00012 0.00000 -0.00003 0.00021 0.00019 0.00019 0.00016 0.00018 0.00011 0.00008 0.00010 0.00015 0.00012 0.00014 -0.00001 0.00003 0.00002 0.00004 0.00008 0.00006 -0.00000 0.00004 0.00002 0.00009 0.00003 0.00003 -0.00003 -0.00003 -0.00008 0.00002 -0.00003 -0.00017 -0.00017 -0.00018 -0.00011 -0.00011 -0.00012 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00018 -0.00017 -0.00017 -0.00024 -0.00022 -0.00023 0.00015 0.00016 0.00016 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 -0.00043 -0.00047 -0.00041 -0.00040 -0.00044 -0.00038 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 3.43429 2.67794 2.67563 2.31119 2.82736 2.72696 2.58880 2.88098 2.89512 2.06837 2.65353 2.66452 2.85907 2.64515 2.07886 2.07063 2.63765 2.85522 2.05793 2.06706 2.05916 2.90473 2.06898 2.05685 2.88784 2.62424 2.04981 2.63096 2.04992 2.07131 2.06240 2.06130 2.04921 2.06655 2.06670 2.05982 2.05258 2.05207 2.07535 2.07683 2.06055 1.98465 2.12069 2.02383 2.12521 1.96643 1.94803 1.83951 1.95382 1.86433 1.88406 2.10594 2.05802 2.11922 2.15031 2.05782 2.07487 1.92737 1.91929 1.92360 1.88344 1.93422 1.87478 2.07229 2.11704 2.09276 1.93810 1.91136 1.91975 1.88666 1.91777 1.88925 1.98817 1.87885 1.91704 1.90784 1.91809 1.84821 2.14445 2.08503 2.05371 2.11962 2.07504 2.08850 2.10429 2.08378 2.09508 1.93607 1.93445 1.96728 1.87241 1.85762 1.89182 2.09290 2.09577 2.09445 1.92303 1.94451 1.93130 1.87876 1.89761 1.88706 1.93285 1.85490 1.86277 1.99065 1.87569 1.94351 1.93638 1.94881 1.86770 1.90614 1.90141 1.90230 -2.76662 1.43992 -0.62373 1.07765 -1.05312 -3.13338 -0.23799 1.97771 -2.26465 2.73102 -1.33646 0.70436 -1.58155 1.56256 1.74266 -1.39642 0.01506 -3.12797 2.98359 -0.15945 1.28954 -2.89534 -0.84712 -0.92308 1.17522 -3.05974 -2.98188 -0.88358 1.16464 -1.20088 3.00003 0.92583 1.02165 -1.06062 -3.13483 3.06865 0.98638 -1.08783 -0.03278 3.13024 3.10621 -0.01395 -3.12207 0.06972 0.02205 -3.06935 2.03557 -2.12913 -0.12453 -1.12765 0.99083 2.99543 -0.00426 3.13012 -3.12538 0.00901 -0.01202 3.13906 3.08010 -0.05201 1.36402 -2.84104 -0.71712 -1.72680 0.35133 2.47525 3.10454 1.02049 -1.07953 1.00224 -1.08182 3.10135 -1.01911 -3.10316 1.08001 1.67805 -2.51384 -0.35042 -1.46215 0.62914 2.79256 0.01405 -3.13902 -3.12028 0.00984 -0.00563 -3.13576 3.12641 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000805 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.901042e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8173 1.4171 1.4159 1.223 1.4962 1.443 1.3699 1.5245 1.532 1.0945 1.4042 1.41 1.513 1.3998 1.1001 1.0957 1.3958 1.5109 1.089 1.0938 1.0897 1.5371 1.0949 1.0884 1.5282 1.3887 1.0847 1.3922 1.0848 1.0961 1.0914 1.0908 1.0844 1.0936 1.0936 1.09 1.0862 1.0859 1.0982 1.099 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.7115 121.5044 115.9554 121.7677 112.6674 111.61 105.3977 111.9476 106.8186 107.9492 120.6602 117.9169 121.4227 123.2033 117.9043 118.8812 110.4314 109.9687 110.2133 107.9122 110.8216 107.4169 118.7331 121.2988 119.9056 111.0442 109.5139 109.9919 108.099 109.8805 108.2456 113.9146 107.6503 109.8378 109.3108 109.8978 105.8954 122.8665 119.4624 117.671 121.4453 118.8916 119.6619 120.5673 119.3919 120.0386 110.9283 110.835 112.7175 107.2812 106.4343 108.3938 119.9145 120.0792 120.003 110.1815 111.4126 110.6554 107.645 108.7245 108.1203 110.7482 106.2788 106.7286 114.0534 107.467 111.3545 110.946 111.6579 107.0121 109.2141 108.9429 108.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 -158.5201 82.4965 -35.7427 61.7345 -60.349 -179.5397 -13.6232 113.3261 -129.7434 156.4769 -76.5738 40.3566 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1672,-.8151,1.1075;-2.3815,1.2976,.2708;2.4546,1.9502,-.8796;.5508,.775,-.4491;-.2276,2.0505,-.526;-.1076,-.5073,-.3814;-.4307,-1.0817,.8585;-1.6987,1.8221,-.8547;-.4098,-1.1591,-1.5946;-.0482,2.898,.7376;-.0858,-.4394,2.1843;1.9003,.8827,-.6584;-1.0813,-2.3211,.8567;-1.0678,-2.3893,-1.5496;.0208,-.5833,-2.9235;-1.4057,-2.9673,-.3289;-1.3117,-.0532,3.0272;2.731,-.399,-.6069;-3.5808,.6195,-.0558;.2027,2.6033,-1.3669;-2.1355,2.7901,-1.1416;-1.8061,1.1471,-1.7111;-.5253,2.4267,1.5956;-.5094,3.8786,.5884;1.0124,3.0469,.9388;.5311,-1.1483,2.7461;.5407,.4352,2.0191;-1.3287,-2.7845,1.8057;-1.3077,-2.8989,-2.4767;1.0827,-.7804,-3.1099;-.5415,-1.0348,-3.7427;-.1058,.4989,-2.9745;-1.912,-3.9259,-.3045;-.9936,.3692,3.9844;-1.9394,-.9229,3.241;-1.9209,.6842,2.5045;2.2256,-1.2707,-1.0126;3.6634,-.2043,-1.1282;-3.3788,-.2478,-.6986;-4.2979,1.2832,-.5588;-4.0161,.2717,.8815; 0.4111792 0.3221032 0.2931995 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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 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= 558 RedAO= T EigKep= 2.05D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 -1.57605561e+00 -7.42819889e-01 -6.88016651e-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 41 17 8 8 7 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 1 1 1 1 1 0.002655335 -0.002739708 0.010805394 -0.000910443 -0.002945460 0.010264273 -0.009521778 0.013975937 0.000683982 -0.000588590 0.001056449 0.001187666 -0.005975865 0.001812923 -0.003170082 0.002908659 -0.003819087 -0.000949369 0.000065196 -0.000450177 0.002644721 -0.001331526 0.009735875 -0.008114873 0.000094039 0.001653529 -0.002603098 -0.002959788 0.000204278 0.004516168 -0.000658201 0.003268534 0.002470016 0.007106887 -0.005359087 -0.000385084 0.001124349 -0.004165957 0.003208990 0.002697236 -0.000765130 -0.004171086 -0.000336342 0.002772055 -0.003673946 0.003092299 -0.003881005 -0.001026379 -0.003071700 -0.002869984 0.001055319 0.003988062 0.003297818 -0.008408792 0.001661574 -0.010080947 -0.006070169 0.001253260 0.001459762 0.000556846 -0.001231843 -0.000994396 0.000270872 0.000281229 -0.001409030 0.001193885 0.000689610 -0.001849648 -0.000835077 -0.001648425 -0.000055092 -0.001128794 0.001704329 0.001785224 0.000355695 0.001397587 -0.000033878 0.000790989 0.000028589 0.000879320 -0.000602329 -0.000071342 -0.000551872 0.000709561 0.000528375 0.000031886 -0.001078987 0.000923532 0.001393809 0.001299203 0.000669420 -0.000895387 -0.001524393 -0.001447320 0.000531554 0.001081178 0.000864601 -0.001308079 -0.000335958 -0.000863647 0.000203416 0.002207834 0.001165705 -0.001516510 -0.000470527 -0.001427508 0.000578755 -0.002511114 -0.000850991 -0.001089101 0.000236218 -0.001353772 0.000565479 0.000542958 0.001587667 0.001247627 0.000200080 -0.001971251 0.000960941 -0.000703550 -0.000267206 -0.000635636 0.001481761 0.013975937 0.003315205 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1250.54149592757 -1250.54149675380 -0.000000826226 -1250.54149675776 -0.000000003964 -1250.54149676320 -0.000000005440 -1250.54149676379 -0.000000000583 -1250.54149676404 -0.000000000252 -1250.54149676403 0.000000000008 -1250.54149676392 0.000000000108 -1250.54149676 8 1.245972404099e+03 -6.437764492674e+03 2.188961614986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 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) PT137554.400S 2022-11-12T03:22:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N 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 H H H H H 0.105006 -0.028930 -0.252705 0.157591 0.070741 0.131852 0.256099 -0.313930 -0.117947 -0.483363 -0.085064 0.091668 -0.430958 -0.334776 -0.359754 -0.122387 -0.670119 -0.759030 -0.277201 0.174330 0.150896 0.111818 0.167353 0.141282 0.176535 0.176418 0.159022 0.121258 0.116427 0.175882 0.154178 0.153212 0.123623 0.145046 0.129541 0.164100 0.236372 0.233941 0.139388 0.126542 0.146045 -0.00000 -101.54466 -19.13558 -19.09812 -14.35471 -10.28408 -10.23923 -10.23067 -10.22262 -10.22189 -10.21976 -10.20012 -10.19389 -10.18653 -10.18418 -10.18367 -10.18055 -10.17007 -10.15825 -10.15650 -9.45905 -7.22393 -7.21370 -7.21346 -1.05393 -1.04852 -0.95432 -0.86950 -0.85853 -0.80518 -0.79788 -0.77149 -0.73611 -0.71911 -0.70723 -0.69990 -0.66833 -0.64483 -0.62373 -0.61158 -0.58063 -0.55865 -0.52432 -0.51685 -0.50503 -0.49740 -0.48727 -0.47844 -0.46745 -0.45352 -0.44779 -0.44400 -0.43880 -0.43367 -0.42884 -0.42147 -0.41710 -0.41125 -0.40777 -0.39705 -0.39513 -0.38500 -0.37444 -0.36963 -0.36870 -0.35617 -0.34885 -0.34441 -0.34340 -0.32755 -0.31406 -0.30334 -0.28085 -0.27240 -0.26245 -0.25555 -0.24993 -0.03323 -0.02939 -0.02643 -0.00823 0.00382 0.00655 0.01108 0.01904 0.02489 0.02563 0.03293 0.03750 0.04659 0.04884 0.05035 0.05358 0.05542 0.06252 0.06619 0.06948 0.07147 0.07991 0.08233 0.08555 0.08694 0.08992 0.09524 0.09849 0.10348 0.10478 0.10709 0.11101 0.11942 0.12120 0.12340 0.12751 0.13144 0.13476 0.13705 0.13993 0.14451 0.14740 0.14971 0.15452 0.15606 0.16356 0.16598 0.16837 0.17310 0.17351 0.17544 0.17970 0.18440 0.18574 0.18764 0.18945 0.19330 0.19514 0.19627 0.19742 0.20406 0.20542 0.20907 0.21258 0.21374 0.21786 0.22073 0.22238 0.22824 0.22968 0.23286 0.23484 0.23651 0.23932 0.24554 0.24977 0.25233 0.25355 0.25790 0.26069 0.26496 0.26875 0.27310 0.27596 0.28061 0.28293 0.29157 0.29453 0.29731 0.30346 0.30568 0.30957 0.31891 0.32206 0.33080 0.33257 0.34257 0.34477 0.34925 0.35355 0.35839 0.36497 0.36825 0.37432 0.38041 0.38426 0.38594 0.39640 0.41091 0.41235 0.42126 0.42605 0.42995 0.43790 0.44582 0.44960 0.46238 0.46724 0.47332 0.47914 0.48614 0.48828 0.49921 0.50904 0.51499 0.51919 0.52137 0.52513 0.53176 0.54275 0.54914 0.55135 0.55967 0.56199 0.56760 0.57709 0.58317 0.59084 0.59331 0.60226 0.60925 0.61413 0.61876 0.62146 0.62988 0.64162 0.64939 0.65684 0.66308 0.67065 0.67152 0.67226 0.67721 0.68533 0.68819 0.69321 0.69757 0.70294 0.70603 0.70772 0.71809 0.72276 0.72643 0.73130 0.73422 0.73775 0.74304 0.74905 0.75578 0.76113 0.76728 0.77610 0.78269 0.78892 0.79489 0.80108 0.80283 0.80867 0.81772 0.83249 0.83821 0.85156 0.85882 0.87199 0.87570 0.88827 0.90160 0.90610 0.91913 0.93208 0.94320 0.94999 0.96700 0.97444 0.98000 0.98618 1.00112 1.00775 1.02670 1.03983 1.04661 1.05114 1.05733 1.06786 1.08247 1.09242 1.10909 1.11481 1.12301 1.13291 1.13501 1.14718 1.15578 1.16978 1.18044 1.19274 1.21881 1.22556 1.23305 1.23940 1.25922 1.26374 1.28371 1.28928 1.30638 1.31509 1.32357 1.32429 1.34932 1.36989 1.37118 1.38459 1.39435 1.41343 1.42731 1.43255 1.45131 1.46796 1.47743 1.48164 1.49994 1.50793 1.50831 1.51939 1.52245 1.53099 1.53362 1.54885 1.55487 1.55949 1.56942 1.57359 1.57827 1.58438 1.59420 1.59944 1.61271 1.61628 1.61703 1.62351 1.62896 1.64317 1.64627 1.64983 1.65503 1.66147 1.66858 1.68417 1.69532 1.70011 1.71249 1.71375 1.72196 1.72392 1.73093 1.73957 1.74852 1.75676 1.75951 1.77157 1.78031 1.79464 1.79937 1.80981 1.82213 1.82638 1.84066 1.84331 1.84624 1.85571 1.86305 1.87646 1.88269 1.89170 1.90444 1.90985 1.92205 1.92850 1.93840 1.95267 1.96894 1.97211 1.98333 2.00753 2.01346 2.02172 2.04787 2.07368 2.08755 2.09318 2.10484 2.11494 2.12410 2.13209 2.14710 2.14847 2.15642 2.17144 2.18789 2.20592 2.21512 2.22165 2.22872 2.23917 2.24927 2.27059 2.29795 2.30578 2.31726 2.33688 2.34713 2.36043 2.36555 2.37750 2.38987 2.39557 2.41355 2.42585 2.44429 2.45258 2.46368 2.46734 2.47977 2.48847 2.50639 2.51563 2.51787 2.52582 2.53395 2.53989 2.54828 2.55604 2.56449 2.57439 2.58036 2.59337 2.60573 2.62381 2.62737 2.63380 2.63935 2.66174 2.67112 2.67562 2.68422 2.69524 2.70480 2.71816 2.73130 2.73479 2.74666 2.75261 2.77258 2.78012 2.78261 2.79480 2.80241 2.81230 2.83127 2.84623 2.85085 2.85624 2.86409 2.88364 2.89035 2.89195 2.89819 2.92316 2.93996 2.94719 2.95840 2.97170 2.97737 2.99834 3.01420 3.02229 3.03834 3.05049 3.08428 3.11086 3.12713 3.17084 3.18387 3.20017 3.20368 3.23836 3.24413 3.26213 3.27174 3.29863 3.30580 3.36017 3.37618 3.39883 3.43850 3.45134 3.47930 3.48955 3.58609 3.60890 3.66370 3.70153 3.77247 3.78549 3.79821 3.80168 3.81726 3.82291 3.83159 3.83930 3.84671 3.84935 3.85935 3.86554 3.92430 4.01170 4.03659 4.08657 4.10485 4.12178 4.14277 4.16720 4.19181 4.23762 4.31458 4.33059 4.38695 4.85556 4.89465 5.02280 5.14165 5.17619 5.26816 5.46264 5.69411 5.81417 9.84057 23.64868 23.82308 23.83336 23.88776 23.90927 23.92345 23.93726 23.94678 23.98398 24.00723 24.02363 24.02928 24.08935 24.10115 24.18301 25.97453 26.13766 26.56814 35.63168 49.97623 50.04830 215.84528 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 41 Cl O O N 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 H H H H H 0.087106 -0.048160 -0.256368 0.159485 0.104436 0.125782 0.313303 -0.329338 -0.150331 -0.490549 -0.106277 0.068968 -0.467439 -0.307297 -0.372010 -0.114242 -0.654139 -0.721608 -0.278809 0.175850 0.153803 0.114970 0.167446 0.141493 0.177273 0.172520 0.158932 0.123255 0.118146 0.175223 0.154110 0.152509 0.125396 0.144755 0.128265 0.165720 0.235598 0.234047 0.142412 0.127822 0.147940 -0.00000 -1.58187245e+00 -7.84468939e-01 -7.47877422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0207 -1.9939 -1.9009 4.8739 -129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830 -5.6069 -0.6238 6.2307 -4.7476 0.3444 1.6830 -33.2009 0.6996 -3.4180 -29.8575 -15.4016 -10.4884 1.7036 -6.9694 0.8272 15.9525 -2769.3566 -1992.1715 -1664.1337 -68.3119 -28.3148 -5.9866 -5.3824 23.5986 1.6831 -845.6209 -744.2730 -608.9006 16.5825 32.4166 -3.6830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1250.5414968 8.059E-9 3.478E-6 2.0717972,-5.0531141,2.9813168,1.3514342,-1.0732442,-3.3586358 C01 [X(C15H22Cl1N1O2)] 0.2067234 -1.2945172 -1.3994725 -0.000001278 -0.000001993 0.000005159 0.000003874 -0.000003452 -0.000012050 -0.000005042 0.000006507 0.000003493 0.000001400 0.000000208 -0.000012798 0.000000838 0.000001824 0.000013785 -0.000001696 0.000000260 0.000006062 0.000002764 -0.000001026 0.000001977 -0.000005611 -0.000008723 -0.000000429 0.000002528 0.000003835 0.000000273 -0.000000130 0.000001259 -0.000002142 -0.000005036 -0.000003069 -0.000003049 0.000004181 -0.000003492 0.000002230 -0.000000227 0.000000528 0.000003428 0.000000616 -0.000001510 -0.000002259 -0.000001194 -0.000002308 0.000001923 0.000002238 -0.000000153 -0.000003524 -0.000000185 0.000002656 -0.000002622 0.000002055 -0.000001607 -0.000006472 -0.000001789 0.000013440 0.000011900 -0.000000082 0.000001765 0.000000006 -0.000001216 -0.000000158 -0.000000006 0.000001314 -0.000000382 -0.000002193 -0.000001400 -0.000000440 -0.000000139 -0.000001472 -0.000002472 -0.000001155 0.000000178 -0.000000573 0.000002255 0.000003011 -0.000001422 0.000001565 0.000001378 0.000001891 0.000001691 -0.000001685 0.000000218 0.000000251 -0.000000585 0.000001618 -0.000000292 0.000000720 0.000001814 0.000001091 0.000000178 0.000000361 -0.000002575 -0.000002547 0.000000438 0.000000931 0.000000201 -0.000000203 -0.000000431 0.000000087 0.000000298 0.000001564 0.000003106 -0.000003012 -0.000000165 -0.000000122 -0.000000149 -0.000001495 0.000000325 -0.000002418 -0.000000568 0.000000962 0.000001689 -0.000000545 0.000002742 -0.000000527 -0.000001460 -0.000001193 -0.000000510 -0.000003778 -0.000002208 -0.000001010 0.000000563 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7257,1.6585,2.3959;-2.2437,-1.4382,-.8608;-.6453,3.1598,.3397;-.4498,.9466,-.1649;-1.8893,.9351,-.5728;.4162,-.1785,-.4231;.5566,-1.206,.5236;-2.2163,-.1957,-1.5417;1.113,-.2077,-1.6485;-2.8205,.9341,.6437;-.1364,-1.194,1.8684;.0409,2.1499,.2685;1.401,-2.2768,.2077;1.937,-1.2996,-1.926;1.0322,.9425,-2.625;2.0784,-2.3324,-1.0033;-1.1421,-2.3403,2.0615;1.5121,2.2105,.6776;-2.0594,-2.5566,-1.7092;-2.0449,1.8725,-1.116;-3.2019,.0122,-1.984;-1.4896,-.229,-2.3611;-2.76,-.0108,1.1817;-3.854,1.0711,.3128;-2.5636,1.7571,1.3101;.6369,-1.2568,2.6409;-.6321,-.2369,2.02;1.5296,-3.0741,.9319;2.4763,-1.3341,-2.8666;1.6745,1.7719,-2.3071;1.368,.6341,-3.6166;.0241,1.3494,-2.714;2.7252,-3.1738,-1.226;-1.5776,-2.2954,3.0636;-.6608,-3.3163,1.9526;-1.9454,-2.2747,1.3276;2.1655,1.5872,.0741;1.8172,3.2522,.6438;-1.0774,-2.5199,-2.1995;-2.8445,-2.6178,-2.4759;-2.1078,-3.4458,-1.0799; Gaussian 16 GINC-BELVIS18 APULGAR Optimization metolachlor CONF14 gas EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7257,1.6585,2.3959;-2.2437,-1.4382,-.8608;-.6453,3.1598,.3397;-.4498,.9466,-.1649;-1.8893,.9351,-.5728;.4162,-.1785,-.4231;.5566,-1.206,.5236;-2.2163,-.1957,-1.5417;1.113,-.2077,-1.6485;-2.8205,.9341,.6437;-.1364,-1.194,1.8684;.0409,2.1499,.2685;1.401,-2.2768,.2077;1.937,-1.2996,-1.926;1.0322,.9425,-2.625;2.0784,-2.3324,-1.0033;-1.1421,-2.3403,2.0614;1.5121,2.2105,.6776;-2.0594,-2.5566,-1.7092;-2.0449,1.8725,-1.116;-3.2019,.0122,-1.984;-1.4896,-.229,-2.3611;-2.76,-.0108,1.1817;-3.854,1.0711,.3128;-2.5636,1.7571,1.3101;.6369,-1.2568,2.6409;-.6321,-.2369,2.02;1.5296,-3.0741,.9319;2.4763,-1.3341,-2.8666;1.6745,1.7719,-2.3071;1.368,.6341,-3.6166;.0241,1.3494,-2.714;2.7252,-3.1738,-1.226;-1.5776,-2.2954,3.0636;-.6608,-3.3163,1.9526;-1.9454,-2.2747,1.3276;2.1655,1.5872,.0741;1.8172,3.2522,.6438;-1.0774,-2.5199,-2.1995;-2.8445,-2.6178,-2.4759;-2.1078,-3.4458,-1.0799; Optimization metolachlor CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolachlor/gas/CONF14/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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8173 1.4171 1.4159 1.223 1.4962 1.443 1.3699 1.5245 1.532 1.0945 1.4042 1.41 1.513 1.3998 1.1001 1.0957 1.3958 1.5109 1.089 1.0938 1.0897 1.5371 1.0949 1.0884 1.5282 1.3887 1.0847 1.3922 1.0848 1.0961 1.0914 1.0908 1.0844 1.0936 1.0936 1.09 1.0862 1.0859 1.0982 1.099 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.7115 121.5044 115.9554 121.7677 112.6674 111.61 105.3977 111.9476 106.8186 107.9492 120.6602 117.9169 121.4227 123.2033 117.9043 118.8812 110.4314 109.9687 110.2133 107.9122 110.8216 107.4169 118.7331 121.2988 119.9056 111.0442 109.5139 109.9919 108.099 109.8805 108.2456 113.9146 107.6503 109.8378 109.3108 109.8978 105.8954 122.8665 119.4624 117.671 121.4453 118.8916 119.6619 120.5673 119.3919 120.0386 110.9283 110.835 112.7175 107.2812 106.4343 108.3938 119.9145 120.0792 120.003 110.1815 111.4126 110.6554 107.645 108.7245 108.1203 110.7482 106.2788 106.7286 114.0534 107.467 111.3545 110.946 111.6579 107.0121 109.2141 108.9429 108.9943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 33 -158.5201 82.4965 -35.7427 61.7345 -60.349 -179.5397 -13.6232 113.3261 -129.7434 156.4769 -76.5738 40.3566 -90.6188 89.5219 99.8574 -80.002 0.8629 -179.218 170.9346 -9.1463 73.8745 -165.8998 -48.5468 -52.8948 67.3308 -175.3162 -170.8581 -50.6324 66.7205 -68.8053 171.8873 53.045 58.5339 -60.7735 -179.6159 175.8208 56.5134 -62.329 -1.8835 179.3479 177.9708 -0.7978 -178.8797 3.9991 1.2621 -175.8591 116.6393 -121.9805 -7.1247 -64.6035 56.7767 171.6325 -0.2456 179.3403 -179.0689 0.517 -0.688 179.8557 176.4744 -2.9819 78.163 -162.7699 -41.0781 -98.9249 20.1422 141.834 177.8687 58.4604 -61.8613 57.4151 -61.9931 177.6851 -58.3997 -177.808 61.8703 96.17 -144.0056 -20.0541 -83.7519 36.0725 160.0239 0.8057 -179.8526 -178.7771 0.5646 -0.3231 -179.6653 179.1297 -0.2125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00208 0.00239 0.00283 0.00304 0.00562 0.00637 0.00670 0.01012 0.01476 0.01584 0.01713 0.01949 0.02007 0.02331 0.02375 0.02581 0.02724 0.02885 0.03572 0.04083 0.04238 0.04426 0.04575 0.04604 0.04651 0.04797 0.04853 0.04969 0.05163 0.05570 0.05666 0.05876 0.06225 0.06441 0.07981 0.08075 0.08610 0.08692 0.10344 0.11285 0.11608 0.11914 0.12033 0.12135 0.12370 0.12379 0.12419 0.12752 0.13154 0.13748 0.13844 0.14270 0.14673 0.15271 0.15376 0.15813 0.16348 0.17922 0.18124 0.18519 0.18690 0.19151 0.19237 0.19323 0.19690 0.19912 0.20501 0.21204 0.21913 0.22986 0.23230 0.23454 0.25106 0.25910 0.26919 0.28115 0.28314 0.30092 0.30592 0.30952 0.31396 0.31678 0.31790 0.32579 0.32663 0.32835 0.32961 0.33125 0.33215 0.33580 0.33675 0.33743 0.33967 0.34250 0.34374 0.34527 0.34815 0.34915 0.35068 0.35257 0.35415 0.35574 0.35635 0.36478 0.37323 0.38489 0.40114 0.42159 0.44022 0.44714 0.46343 0.47804 0.50468 0.56739 0.57647 0.79357 Angle between quadratic step and forces= 75.91 degrees. 1 2 0.00024327 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A73 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 3.43424 2.67794 2.67566 2.31117 2.82735 2.72697 2.58881 2.88096 2.89513 2.06836 2.65353 2.66452 2.85909 2.64515 2.07886 2.07063 2.63765 2.85522 2.05793 2.06706 2.05916 2.90474 2.06897 2.05685 2.88785 2.62423 2.04981 2.63096 2.04992 2.07130 2.06239 2.06129 2.04921 2.06654 2.06669 2.05981 2.05258 2.05207 2.07534 2.07682 2.06055 1.98464 2.12065 2.02380 2.12525 1.96642 1.94796 1.83954 1.95385 1.86434 1.88407 2.10592 2.05804 2.11923 2.15030 2.05782 2.07487 1.92739 1.91932 1.92358 1.88342 1.93420 1.87478 2.07228 2.11706 2.09275 1.93809 1.91138 1.91972 1.88668 1.91778 1.88924 1.98818 1.87885 1.91703 1.90783 1.91808 1.84822 2.14443 2.08501 2.05375 2.11962 2.07505 2.08849 2.10430 2.08378 2.09507 1.93606 1.93444 1.96729 1.87241 1.85763 1.89183 2.09290 2.09578 2.09445 1.92303 1.94452 1.93130 1.87876 1.89760 1.88706 1.93292 1.85491 1.86277 1.99061 1.87565 1.94350 1.93637 1.94880 1.86771 1.90615 1.90141 1.90231 -2.76670 1.43984 -0.62383 1.07747 -1.05329 -3.13356 -0.23777 1.97791 -2.26445 2.73104 -1.33647 0.70436 -1.58160 1.56245 1.74284 -1.39630 0.01506 -3.12794 2.98337 -0.15963 1.28935 -2.89550 -0.84730 -0.92319 1.17514 -3.05985 -2.98204 -0.88370 1.16449 -1.20088 3.00000 0.92581 1.02161 -1.06070 -3.13489 3.06865 0.98634 -1.08785 -0.03287 3.13021 3.10618 -0.01392 -3.12204 0.06980 0.02203 -3.06932 2.03574 -2.12896 -0.12435 -1.12754 0.99094 2.99555 -0.00429 3.13008 -3.12534 0.00902 -0.01201 3.13907 3.08006 -0.05204 1.36420 -2.84087 -0.71695 -1.72657 0.35155 2.47547 3.10439 1.02033 -1.07968 1.00208 -1.08198 3.10119 -1.01927 -3.10333 1.07984 1.67848 -2.51337 -0.35001 -1.46175 0.62958 2.79294 0.01406 -3.13902 -3.12025 0.00985 -0.00564 -3.13575 3.12640 -0.00371 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00030 0.00030 0.00030 0.00041 0.00041 0.00043 -0.00026 -0.00025 -0.00024 0.00003 0.00004 0.00005 0.00002 0.00011 -0.00028 -0.00019 0.00000 0.00000 0.00029 0.00029 0.00008 0.00007 0.00008 0.00002 0.00001 0.00002 0.00005 0.00003 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00001 0.00012 0.00007 0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00004 -0.00019 -0.00022 -0.00022 -0.00015 -0.00017 -0.00017 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00006 0.00007 0.00018 0.00019 0.00020 0.00020 0.00021 0.00022 0.00019 0.00021 0.00021 -0.00043 -0.00047 -0.00041 -0.00043 -0.00047 -0.00041 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00030 0.00030 0.00030 0.00041 0.00041 0.00043 -0.00026 -0.00025 -0.00024 0.00003 0.00004 0.00005 0.00002 0.00011 -0.00028 -0.00019 0.00000 0.00000 0.00029 0.00029 0.00008 0.00007 0.00008 0.00002 0.00001 0.00002 0.00005 0.00003 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00001 0.00012 0.00007 0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00004 -0.00019 -0.00022 -0.00022 -0.00015 -0.00017 -0.00017 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00006 0.00007 0.00018 0.00019 0.00020 0.00020 0.00021 0.00022 0.00019 0.00021 0.00021 -0.00043 -0.00047 -0.00041 -0.00043 -0.00047 -0.00041 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 3.43427 2.67792 2.67562 2.31118 2.82734 2.72696 2.58882 2.88100 2.89512 2.06837 2.65353 2.66453 2.85908 2.64515 2.07886 2.07063 2.63765 2.85522 2.05793 2.06706 2.05916 2.90473 2.06898 2.05685 2.88785 2.62424 2.04981 2.63096 2.04992 2.07131 2.06240 2.06130 2.04921 2.06655 2.06670 2.05981 2.05258 2.05208 2.07536 2.07684 2.06056 1.98467 2.12070 2.02383 2.12522 1.96640 1.94803 1.83951 1.95383 1.86434 1.88406 2.10594 2.05802 2.11922 2.15031 2.05782 2.07486 1.92738 1.91931 1.92359 1.88343 1.93421 1.87478 2.07229 2.11705 2.09275 1.93810 1.91135 1.91974 1.88666 1.91777 1.88926 1.98815 1.87885 1.91705 1.90783 1.91811 1.84822 2.14443 2.08503 2.05372 2.11962 2.07503 2.08851 2.10429 2.08377 2.09508 1.93605 1.93445 1.96728 1.87241 1.85763 1.89183 2.09290 2.09578 2.09445 1.92303 1.94449 1.93131 1.87876 1.89761 1.88706 1.93285 1.85491 1.86277 1.99064 1.87568 1.94352 1.93638 1.94882 1.86772 1.90613 1.90142 1.90228 -2.76640 1.44013 -0.62353 1.07788 -1.05288 -3.13313 -0.23802 1.97767 -2.26469 2.73107 -1.33643 0.70440 -1.58157 1.56257 1.74256 -1.39649 0.01506 -3.12794 2.98367 -0.15934 1.28944 -2.89543 -0.84722 -0.92317 1.17515 -3.05983 -2.98199 -0.88367 1.16454 -1.20089 3.00003 0.92582 1.02161 -1.06066 -3.13487 3.06864 0.98637 -1.08784 -0.03275 3.13028 3.10620 -0.01394 -3.12210 0.06975 0.02205 -3.06928 2.03555 -2.12918 -0.12457 -1.12769 0.99077 2.99538 -0.00428 3.13011 -3.12538 0.00901 -0.01203 3.13907 3.08002 -0.05206 1.36424 -2.84083 -0.71689 -1.72651 0.35161 2.47554 3.10457 1.02052 -1.07949 1.00228 -1.08177 3.10141 -1.01907 -3.10313 1.08005 1.67805 -2.51384 -0.35042 -1.46218 0.62911 2.79254 0.01406 -3.13902 -3.12027 0.00984 -0.00563 -3.13574 3.12639 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001198 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.258544e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8173 1.4171 1.4159 1.223 1.4962 1.443 1.3699 1.5245 1.532 1.0945 1.4042 1.41 1.513 1.3998 1.1001 1.0957 1.3958 1.5109 1.089 1.0938 1.0897 1.5371 1.0949 1.0884 1.5282 1.3887 1.0847 1.3922 1.0848 1.0961 1.0914 1.0908 1.0844 1.0936 1.0936 1.09 1.0862 1.0859 1.0982 1.099 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.7115 121.5044 115.9554 121.7677 112.6674 111.61 105.3977 111.9476 106.8186 107.9492 120.6602 117.9169 121.4227 123.2033 117.9043 118.8812 110.4314 109.9687 110.2133 107.9122 110.8216 107.4169 118.7331 121.2988 119.9056 111.0442 109.5139 109.9919 108.099 109.8805 108.2456 113.9146 107.6503 109.8378 109.3108 109.8978 105.8954 122.8665 119.4624 117.671 121.4453 118.8916 119.6619 120.5673 119.3919 120.0386 110.9283 110.835 112.7175 107.2812 106.4343 108.3938 119.9145 120.0792 120.003 110.1815 111.4126 110.6554 107.645 108.7245 108.1203 110.7482 106.2788 106.7286 114.0534 107.467 111.3545 110.946 111.6579 107.0121 109.2141 108.9429 108.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 -158.5201 82.4965 -35.7427 61.7345 -60.349 -179.5397 -13.6232 113.3261 -129.7434 156.4769 -76.5738 40.3566 -90.6188 89.5219 99.8574 -80.002 0.8629 -179.218 170.9346 -9.1463 73.8745 -165.8998 -48.5468 -52.8948 67.3308 -175.3162 -170.8581 -50.6324 66.7205 -68.8053 171.8873 53.045 58.5339 -60.7735 -179.6159 175.8208 56.5134 -62.329 -1.8835 179.3479 177.9708 -0.7978 -178.8797 3.9991 1.2621 -175.8591 116.6393 -121.9805 -7.1247 -64.6035 56.7767 171.6325 -0.2456 179.3403 -179.0689 0.517 -0.688 179.8557 176.4744 -2.9819 78.163 -162.7699 -41.0781 -98.9249 20.1422 141.834 177.8687 58.4604 -61.8613 57.4151 -61.9931 177.6851 -58.3997 -177.808 61.8703 96.17 -144.0056 -20.0541 -83.7519 36.0725 160.0239 0.8057 -179.8526 -178.7771 0.5646 -0.3231 -179.6653 179.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 577 A 558 A 558 877 577 76 76 1752.3460897018 41 41 41 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 -0.0571128772 0.000000 5.995936 0.000000 3.479021 5.013683 0.000000 3.434710 3.064218 2.278380 0.000000 4.733330 2.416767 2.707283 1.496168 0.000000 3.610516 2.975470 3.585052 1.443049 2.564641 0.000000 3.616312 3.132450 4.531980 2.474013 3.430555 1.404186 0.000000 5.872115 1.417104 4.155313 2.514126 1.524541 2.860337 3.602121 0.000000 4.496075 3.660955 4.287674 2.444537 3.387699 1.410005 2.454444 3.331075 0.000000 4.925695 2.867675 3.126886 2.504800 1.532037 3.584920 3.999905 2.533240 4.693625 0.000000 3.447064 3.456713 4.642343 2.968967 3.683076 2.566627 1.512963 4.117216 3.860406 3.637685 0.000000 2.757843 4.401079 1.223021 1.369940 2.430928 2.457783 3.404944 3.724769 3.222182 3.131577 3.711221 0.000000 4.514453 3.889576 5.810463 3.735599 4.663800 2.402238 1.399753 4.525068 2.794622 5.321707 2.508808 4.631391 0.000000 5.241494 4.316553 5.629150 3.720691 4.633015 2.414235 2.813313 4.314662 1.395782 5.850310 4.325276 4.506654 2.407315 0.000000 5.118822 4.417236 4.064423 2.871991 3.570199 2.546465 3.841328 3.608597 1.510919 5.052478 5.110864 3.288260 4.303968 2.516739 0.000000 5.254133 4.415994 6.275876 4.224545 5.157922 2.781931 2.432255 4.827037 2.421371 6.114053 3.801067 5.085313 1.388684 1.392241 3.801278 0.000000 4.932195 3.250653 5.784666 4.029854 4.269168 3.643428 2.556811 4.328506 4.837106 3.943169 1.537121 4.977628 3.147635 5.144316 6.121041 4.445695 0.000000 1.817320 5.457651 2.381107 2.481233 3.841828 2.849587 3.551013 4.961485 3.379036 4.516799 3.965639 1.528183 4.513291 4.390946 3.570088 4.876976 5.447009 0.000000 6.996138 1.415899 6.234964 4.153098 3.675884 3.665817 3.695012 2.372065 3.947897 4.277888 4.284182 5.520382 3.965748 4.195094 4.758243 4.203618 3.886656 6.417062 0.000000 5.157178 3.326410 2.394779 2.075124 1.094530 3.277722 4.351248 2.118454 3.818763 2.139781 4.685331 2.518839 5.553641 5.154941 3.551127 5.890304 5.353396 3.997954 4.468661 0.000000 6.795180 2.069576 4.673623 3.428711 2.136830 3.945010 4.679554 1.100086 4.333525 2.810701 5.068817 4.489945 5.588315 5.303991 4.382259 5.860089 5.112955 5.842828 2.824783 2.356417 0.000000 6.043898 2.069254 4.414776 2.699272 2.170812 2.718476 3.669145 1.095729 2.698462 3.486048 4.544311 3.862147 4.375775 3.616189 2.793107 4.358745 4.912944 4.918828 2.483467 2.504912 1.769863 0.000000 4.937803 2.544705 3.903001 2.840221 2.175154 3.562487 3.586284 2.783286 4.800932 1.089012 2.958797 3.653486 4.837035 5.777578 5.457143 5.794304 2.969509 4.841372 3.915264 3.055753 3.196463 3.769977 0.000000 5.984751 3.204190 3.828683 3.439810 2.159438 4.509715 4.968257 2.779579 5.491220 1.093839 4.622902 4.041836 6.231751 6.645930 5.702842 6.964911 4.695761 5.497843 4.524340 2.440603 2.611865 3.798738 1.767073 0.000000 4.425704 3.876136 2.566967 2.701995 2.162403 3.953414 4.374294 3.473704 5.111873 1.089660 3.861560 2.832515 5.762424 6.330172 5.392456 6.604857 4.401546 4.149343 5.289448 2.483650 3.781930 4.309919 1.783360 1.769236 0.000000 3.121647 4.537916 5.142600 3.729450 4.638328 3.255730 2.119497 5.173114 4.441491 4.554366 1.094853 4.194025 2.746806 4.748612 5.720425 4.063890 2.162060 4.079607 5.280465 5.576659 6.142987 5.531565 3.901332 5.568450 4.593225 0.000000 3.048422 3.512696 3.789576 2.491491 3.110714 2.659079 2.142765 3.898311 4.062497 2.838004 1.088437 3.036051 3.402792 4.827032 5.073095 4.569246 2.164778 3.519821 4.617919 4.034816 4.764178 4.464149 2.298181 3.873768 2.865394 1.742457 0.000000 4.957707 4.486445 6.628891 4.613786 5.479622 3.385288 2.145478 5.332535 3.879222 5.922153 2.680976 5.472368 1.084711 3.388580 5.388096 2.143814 2.992087 5.290765 4.486046 6.437360 6.357249 5.296576 5.277006 6.822743 6.343322 2.649594 3.729167 0.000000 6.100208 5.129604 6.341880 4.589410 5.428469 3.398573 3.898061 5.007174 2.147352 6.747029 5.409842 5.281876 3.390643 1.084771 2.706761 2.151067 6.196044 5.104501 4.838066 5.812717 5.901961 4.147868 6.749687 7.481068 7.238844 5.807115 5.894437 4.283951 0.000000 4.704552 5.267674 3.783217 3.127673 4.050650 2.989407 4.257929 4.426645 2.160416 5.441799 5.432323 3.073217 4.773970 3.106084 1.096086 4.325323 6.627734 3.021127 5.747633 3.906703 5.194210 3.743981 5.917226 6.157813 5.571847 5.893406 5.298890 5.830512 3.256232 0.000000 6.109555 4.993357 5.107249 3.913563 4.468160 3.429983 4.602775 4.223859 2.155685 5.981893 5.974161 4.376341 4.806254 2.630784 1.091371 4.016822 6.883896 4.576699 5.056320 4.408404 4.892454 3.238355 6.362357 6.549829 6.402405 6.577763 6.043970 5.870746 2.380078 1.761592 0.000000 5.394625 4.043339 3.612551 2.623913 2.901276 2.781508 4.158871 2.963333 2.178451 4.420246 5.243451 3.088124 4.856149 3.361149 1.090790 4.550076 6.146517 3.802511 4.539631 2.666095 3.567697 2.215229 4.977781 4.927384 4.801706 5.986984 5.035651 5.926798 3.638373 1.751495 1.769803 0.000000 6.121135 5.276039 7.343461 5.308919 6.213129 3.866322 3.411183 5.778216 3.402324 7.150210 4.656655 6.146660 2.147986 2.150379 4.665550 1.084396 5.143789 5.838411 4.848450 6.944872 6.771694 5.265445 6.774160 7.979604 7.662734 4.794748 5.516668 2.469003 2.477509 5.170349 4.696539 5.474493 0.000000 5.195272 4.071711 6.168289 4.712270 4.874058 4.540160 3.491859 5.101479 5.813920 4.222563 2.172204 5.494842 4.126509 6.183849 7.046601 5.468705 1.093567 5.961731 4.804126 5.921011 5.782798 5.805540 3.187271 4.907372 4.524290 2.482155 2.494114 3.847767 7.247408 7.480775 7.866575 7.016482 6.138934 0.000000 5.535362 3.734710 6.673928 4.764512 5.095193 4.080375 2.824418 4.936387 5.077201 4.944001 2.187750 5.762679 2.894121 5.085214 6.477481 4.148280 1.093644 6.073942 3.992756 6.185096 5.747387 5.368986 3.990869 5.668788 5.456409 2.529649 3.080282 2.428684 6.082356 7.034725 7.123039 6.634432 4.646407 1.765499 0.000000 5.485278 2.361712 5.674511 3.852431 3.730624 3.610533 2.836990 3.553670 4.741703 3.395583 2.175520 4.964371 3.528759 5.158468 5.902493 4.650486 1.090005 5.700366 3.051969 4.814600 4.216055 4.242514 2.410432 3.983404 4.078949 3.070678 2.521304 3.587662 6.166612 6.533666 6.624556 5.774797 5.398509 1.774628 1.767957 0.000000 2.364120 5.428461 3.231755 2.703215 4.157503 2.534767 3.254647 4.998976 2.701214 5.060719 4.031550 2.206404 3.941212 3.519379 2.997495 4.065942 5.505921 1.086178 6.180740 4.384659 5.960313 4.752685 5.295344 6.046305 4.890931 4.124789 3.865246 4.782011 4.156725 2.438257 3.894288 3.523606 4.966981 6.166217 5.963294 5.777982 0.000000 2.370214 6.383874 2.482926 3.333000 4.537262 3.856222 4.634546 5.738729 4.209600 5.184710 5.008438 2.123851 5.561766 5.228419 4.078666 5.828277 6.484047 1.085908 7.369307 4.462745 6.526389 5.664094 5.646820 6.085125 4.676618 5.070772 4.479525 6.339322 5.813012 3.304401 5.020608 4.255635 6.753811 6.939397 7.141279 6.720935 1.793871 0.000000 6.814227 2.079096 6.236390 4.068153 3.904060 3.296754 3.436783 2.670513 3.232351 4.801234 4.380823 5.398979 3.463547 3.263559 4.076726 3.380160 4.265233 6.112322 1.098225 4.626300 3.312261 2.333276 4.534207 5.188114 5.728732 5.288112 4.818126 4.112131 3.805249 5.099368 4.235095 4.055831 3.979391 5.291545 4.248281 3.640579 5.705610 7.055460 0.000000 7.931410 2.088344 6.792964 4.876482 4.142115 4.560269 4.749451 2.670977 4.706929 4.727434 5.313568 6.211993 5.034034 4.990245 5.265622 5.146324 4.854130 7.227550 1.099008 4.759350 2.699389 2.748733 4.492428 4.733357 5.792449 6.336723 5.547638 5.563619 5.487323 6.302266 5.442530 4.901494 5.735209 5.691619 4.986769 3.923335 7.020287 8.119118 1.791183 0.000000 7.268497 2.024139 6.912885 4.783252 4.415534 4.180598 3.832382 3.284551 4.602489 4.760485 4.201201 6.143938 3.916145 4.656505 5.612876 4.332453 3.467432 6.941704 1.090396 5.318772 3.737892 3.517318 4.164080 5.039014 5.743680 5.115666 4.699409 4.173357 5.354031 6.560165 5.929754 5.496358 4.842925 4.332800 3.362592 2.682157 6.702568 7.952345 1.781162 1.782372 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1672,-.8151,1.1075;-2.3815,1.2976,.2708;2.4546,1.9502,-.8796;.5508,.775,-.4491;-.2276,2.0505,-.526;-.1076,-.5073,-.3814;-.4307,-1.0817,.8585;-1.6987,1.8221,-.8547;-.4098,-1.1591,-1.5946;-.0482,2.898,.7376;-.0858,-.4394,2.1843;1.9003,.8827,-.6584;-1.0813,-2.3211,.8567;-1.0678,-2.3893,-1.5496;.0208,-.5833,-2.9235;-1.4057,-2.9673,-.3289;-1.3117,-.0532,3.0272;2.731,-.399,-.6069;-3.5808,.6195,-.0558;.2027,2.6033,-1.3669;-2.1355,2.7901,-1.1416;-1.8061,1.1471,-1.7111;-.5253,2.4267,1.5956;-.5094,3.8786,.5884;1.0124,3.0469,.9388;.5311,-1.1483,2.7461;.5407,.4352,2.0191;-1.3287,-2.7845,1.8057;-1.3077,-2.8989,-2.4767;1.0827,-.7804,-3.1099;-.5415,-1.0348,-3.7427;-.1058,.4989,-2.9745;-1.912,-3.9259,-.3045;-.9936,.3692,3.9844;-1.9394,-.9229,3.241;-1.9209,.6842,2.5045;2.2256,-1.2707,-1.0126;3.6634,-.2043,-1.1282;-3.3788,-.2478,-.6986;-4.2979,1.2832,-.5588;-4.0161,.2717,.8815; 0.4111792 0.3221032 0.2931995 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= 558 RedAO= T EigKep= 2.05D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54149676401 -1250.54149676 1 1.245972403122e+03 -6.437764496088e+03 2.188961619377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 880000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 86.79% of shell-pairs survive, threshold= 0.20 IRatSp=87. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 2.01D+02 5.76D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 5.20D+01 1.64D+00. 123 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 4.14D-01 5.44D-02. 123 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 1.14D-03 3.44D-03. 123 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 2.62D-06 1.31D-04. 101 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 3.98D-09 3.83D-06. 26 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 4.49D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 3.64D-14 1.00D-09 XBig12= 5.16D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.432 16.218 202.519 -1.908 -1.479 202.984 270.734 38.403 306.776 -2.798 -8.932 321.935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87197.200S 2022-11-12T04:53:51.000 -101.54466 -19.13558 -19.09812 -14.35471 -10.28408 -10.23923 -10.23067 -10.22262 -10.22189 -10.21976 -10.20012 -10.19389 -10.18653 -10.18418 -10.18367 -10.18055 -10.17007 -10.15825 -10.15650 -9.45905 -7.22393 -7.21370 -7.21346 -1.05393 -1.04852 -0.95432 -0.86950 -0.85853 -0.80518 -0.79788 -0.77149 -0.73611 -0.71911 -0.70723 -0.69990 -0.66833 -0.64483 -0.62373 -0.61158 -0.58063 -0.55865 -0.52432 -0.51685 -0.50503 -0.49740 -0.48727 -0.47844 -0.46745 -0.45352 -0.44779 -0.44400 -0.43880 -0.43367 -0.42884 -0.42147 -0.41710 -0.41125 -0.40777 -0.39705 -0.39513 -0.38500 -0.37444 -0.36963 -0.36870 -0.35617 -0.34885 -0.34441 -0.34340 -0.32755 -0.31406 -0.30334 -0.28085 -0.27240 -0.26245 -0.25555 -0.24993 -0.03323 -0.02939 -0.02643 -0.00823 0.00382 0.00655 0.01108 0.01904 0.02489 0.02563 0.03293 0.03750 0.04659 0.04884 0.05035 0.05358 0.05542 0.06252 0.06619 0.06948 0.07147 0.07991 0.08233 0.08555 0.08694 0.08992 0.09524 0.09849 0.10348 0.10478 0.10709 0.11101 0.11942 0.12120 0.12340 0.12751 0.13144 0.13476 0.13705 0.13993 0.14451 0.14740 0.14971 0.15452 0.15606 0.16356 0.16598 0.16837 0.17310 0.17351 0.17544 0.17970 0.18440 0.18574 0.18764 0.18945 0.19330 0.19514 0.19627 0.19742 0.20406 0.20542 0.20907 0.21258 0.21374 0.21786 0.22073 0.22238 0.22824 0.22968 0.23286 0.23484 0.23651 0.23932 0.24554 0.24977 0.25233 0.25355 0.25790 0.26069 0.26496 0.26875 0.27310 0.27596 0.28061 0.28293 0.29157 0.29453 0.29731 0.30346 0.30568 0.30957 0.31891 0.32206 0.33080 0.33257 0.34257 0.34477 0.34925 0.35355 0.35839 0.36497 0.36825 0.37432 0.38041 0.38426 0.38594 0.39640 0.41091 0.41235 0.42126 0.42605 0.42995 0.43790 0.44582 0.44960 0.46238 0.46724 0.47332 0.47914 0.48614 0.48828 0.49921 0.50904 0.51499 0.51919 0.52137 0.52513 0.53176 0.54275 0.54914 0.55135 0.55967 0.56199 0.56760 0.57709 0.58317 0.59084 0.59331 0.60226 0.60925 0.61413 0.61876 0.62146 0.62988 0.64162 0.64939 0.65684 0.66308 0.67065 0.67152 0.67226 0.67721 0.68533 0.68819 0.69321 0.69757 0.70294 0.70603 0.70772 0.71809 0.72276 0.72643 0.73130 0.73422 0.73775 0.74304 0.74905 0.75578 0.76113 0.76728 0.77610 0.78269 0.78892 0.79489 0.80108 0.80283 0.80867 0.81772 0.83249 0.83821 0.85156 0.85882 0.87199 0.87570 0.88827 0.90160 0.90610 0.91913 0.93208 0.94320 0.94999 0.96700 0.97444 0.98000 0.98618 1.00112 1.00775 1.02670 1.03983 1.04661 1.05114 1.05733 1.06786 1.08247 1.09242 1.10909 1.11481 1.12301 1.13291 1.13501 1.14718 1.15578 1.16978 1.18044 1.19274 1.21881 1.22556 1.23305 1.23940 1.25922 1.26374 1.28371 1.28928 1.30638 1.31509 1.32357 1.32429 1.34933 1.36989 1.37118 1.38459 1.39435 1.41343 1.42731 1.43255 1.45131 1.46796 1.47743 1.48164 1.49994 1.50793 1.50831 1.51939 1.52245 1.53099 1.53362 1.54885 1.55487 1.55949 1.56942 1.57359 1.57827 1.58438 1.59420 1.59944 1.61271 1.61628 1.61703 1.62351 1.62896 1.64317 1.64627 1.64983 1.65503 1.66147 1.66858 1.68417 1.69532 1.70011 1.71249 1.71375 1.72196 1.72392 1.73093 1.73957 1.74852 1.75676 1.75951 1.77157 1.78031 1.79464 1.79937 1.80981 1.82213 1.82638 1.84066 1.84331 1.84624 1.85571 1.86305 1.87646 1.88269 1.89170 1.90444 1.90985 1.92205 1.92850 1.93840 1.95267 1.96894 1.97211 1.98333 2.00753 2.01346 2.02172 2.04787 2.07368 2.08755 2.09318 2.10484 2.11494 2.12410 2.13209 2.14710 2.14847 2.15642 2.17144 2.18789 2.20592 2.21512 2.22165 2.22872 2.23917 2.24927 2.27059 2.29795 2.30578 2.31726 2.33688 2.34713 2.36043 2.36555 2.37750 2.38987 2.39557 2.41355 2.42585 2.44429 2.45258 2.46368 2.46734 2.47977 2.48847 2.50639 2.51563 2.51787 2.52582 2.53395 2.53989 2.54828 2.55604 2.56449 2.57439 2.58036 2.59337 2.60573 2.62381 2.62737 2.63380 2.63935 2.66174 2.67112 2.67562 2.68422 2.69524 2.70480 2.71816 2.73130 2.73479 2.74666 2.75261 2.77258 2.78012 2.78261 2.79480 2.80241 2.81230 2.83127 2.84623 2.85085 2.85624 2.86409 2.88364 2.89035 2.89195 2.89819 2.92316 2.93996 2.94719 2.95840 2.97170 2.97737 2.99834 3.01420 3.02229 3.03834 3.05049 3.08428 3.11086 3.12713 3.17084 3.18387 3.20017 3.20368 3.23836 3.24413 3.26213 3.27174 3.29863 3.30580 3.36017 3.37618 3.39883 3.43850 3.45134 3.47930 3.48955 3.58609 3.60890 3.66370 3.70153 3.77247 3.78549 3.79821 3.80168 3.81726 3.82291 3.83159 3.83930 3.84671 3.84935 3.85935 3.86554 3.92430 4.01170 4.03659 4.08657 4.10485 4.12178 4.14277 4.16720 4.19181 4.23762 4.31458 4.33059 4.38695 4.85556 4.89465 5.02280 5.14165 5.17619 5.26816 5.46264 5.69411 5.81417 9.84057 23.64868 23.82308 23.83336 23.88776 23.90927 23.92345 23.93726 23.94678 23.98398 24.00723 24.02363 24.02928 24.08935 24.10115 24.18301 25.97453 26.13766 26.56814 35.63168 49.97623 50.04830 215.84528 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 41 Cl O O N 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 H H H H H 0.087106 -0.048160 -0.256368 0.159485 0.104436 0.125782 0.313303 -0.329338 -0.150331 -0.490549 -0.106277 0.068968 -0.467439 -0.307298 -0.372010 -0.114242 -0.654139 -0.721608 -0.278809 0.175850 0.153803 0.114970 0.167446 0.141493 0.177273 0.172520 0.158932 0.123255 0.118146 0.175223 0.154110 0.152509 0.125396 0.144755 0.128265 0.165720 0.235598 0.234047 0.142412 0.127822 0.147940 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 Cl O O N C C C C C C C C C C C C C C C 0.087106 -0.048160 -0.256368 0.159485 0.280287 0.125782 0.313303 -0.060565 -0.150331 -0.004336 0.225174 0.068968 -0.344184 -0.189152 0.109832 0.011154 -0.215399 -0.251963 0.139365 -0.00000 -1.58187175e+00 -7.84468153e-01 -7.47876810e-01 1.93431584e+02 1.62183068e+01 2.02518877e+02 -1.90814926e+00 -1.47935953e+00 2.02983903e+02 -2.1787 -0.0003 0.0005 0.0015 4.2594 6.0550 35.7646 42.5190 51.9351 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7554 42.4987 51.9259 79.1266 84.8326 90.0839 98.1422 123.3762 129.2228 131.1920 154.8087 180.5090 196.7470 201.8670 213.7382 230.8976 241.2139 255.5748 282.4721 296.3990 322.8564 359.1556 372.3881 385.1007 412.8669 448.4733 475.4098 503.6217 545.5855 566.9065 572.1490 608.5892 627.9847 651.4108 690.1878 760.6993 777.9548 797.0442 799.6576 815.0058 874.0296 900.8519 914.8439 924.7953 932.1871 963.0864 982.4785 992.2348 998.1472 1009.8917 1032.0426 1059.2455 1069.6588 1086.0538 1098.9812 1119.5391 1134.0821 1149.3939 1171.1956 1179.0493 1185.2092 1202.1629 1224.7888 1241.5353 1267.1785 1276.9710 1294.1945 1297.3688 1305.0113 1325.7015 1355.9759 1366.7808 1378.6566 1401.4373 1407.4254 1412.6528 1424.0994 1430.8331 1467.9152 1472.7937 1477.7784 1487.7761 1489.7249 1492.8331 1494.9616 1498.0311 1499.6044 1502.6075 1509.6450 1511.9606 1521.6148 1524.0921 1623.6591 1628.5198 1713.8394 2969.2791 2978.6812 3018.8562 3023.6246 3027.6173 3035.7537 3036.4286 3040.6289 3044.0558 3080.3987 3080.8140 3110.7579 3111.1834 3112.6423 3115.9785 3120.2452 3129.4942 3147.0551 3155.4195 3164.4767 3180.9580 3181.4159 4.1191 3.6071 4.1159 4.3916 3.0757 1.5967 3.3629 3.4446 2.3988 2.8239 3.1396 3.1079 3.7946 2.3828 2.7747 1.3361 2.4446 1.0890 2.8363 2.7276 2.4912 2.5678 3.1461 3.2828 3.7826 2.9474 2.7320 3.9214 4.9489 4.5094 3.6497 4.2251 4.2614 3.3872 4.6808 4.7068 2.0799 1.4718 5.9796 1.4934 3.4423 3.0449 1.3740 1.9502 2.1213 1.8278 3.5161 1.4384 1.8804 2.3771 1.7886 1.5574 1.9386 2.2449 1.6951 2.5913 1.6428 1.8192 1.5522 1.3054 1.6491 1.2171 1.7765 3.5946 1.8391 2.1857 1.7874 1.2137 1.2908 2.2203 1.8318 1.4987 2.3527 1.5212 1.2537 1.2282 1.2398 1.2804 1.3535 1.3556 1.1943 1.0502 1.0590 1.5152 1.2427 1.0992 1.0806 1.0586 1.3217 1.1345 1.0750 1.0924 6.6454 5.2588 10.6254 1.0429 1.0620 1.0483 1.1035 1.0404 1.0694 1.0903 1.0689 1.0586 1.0860 1.1010 1.0971 1.0561 1.0932 1.1022 1.0908 1.0979 1.1031 1.0860 1.0907 1.1124 1.0968 0.0031 0.0038 0.0065 0.0162 0.0130 0.0076 0.0191 0.0309 0.0236 0.0286 0.0443 0.0597 0.0865 0.0572 0.0747 0.0420 0.0838 0.0419 0.1333 0.1412 0.1530 0.1952 0.2570 0.2868 0.3799 0.3493 0.3638 0.5860 0.8679 0.8539 0.7039 0.9220 0.9901 0.8468 1.3137 1.6047 0.7417 0.5509 2.2528 0.5845 1.5493 1.4559 0.6776 0.9827 1.0861 0.9989 1.9996 0.8344 1.1038 1.4284 1.1224 1.0295 1.3069 1.5601 1.2062 1.9136 1.2449 1.4160 1.2545 1.0692 1.3648 1.0363 1.5701 3.2645 1.7399 2.0999 1.7639 1.2036 1.2952 2.2990 1.9844 1.6496 2.6347 1.7603 1.4631 1.4441 1.4815 1.5444 1.7184 1.7325 1.5367 1.3696 1.3847 1.9895 1.6364 1.4533 1.4318 1.4083 1.7747 1.5280 1.4664 1.4951 10.3219 8.2171 18.3881 5.4173 5.5516 5.6291 5.9442 5.6192 5.8068 5.9225 5.8225 5.7796 6.0713 6.1567 6.2548 6.0229 6.2404 6.3051 6.2573 6.3355 6.4371 6.3706 6.4353 6.6315 6.5406 0.9545 1.3908 0.4236 0.9542 0.9409 0.3924 0.9387 0.3910 6.8147 0.4802 0.6483 2.4972 2.1712 1.0162 0.9869 1.7890 2.2409 0.2419 1.5142 4.7636 1.1288 5.5601 1.7014 6.1107 7.4914 2.4497 5.0165 0.9355 4.6271 2.7088 6.0368 6.6024 8.9578 1.1773 30.3579 2.1785 6.0980 22.6857 5.1332 11.2429 5.2677 3.1517 0.3697 3.0075 12.1798 11.7104 4.3979 0.1636 0.1021 2.9038 0.0503 6.2345 2.9594 10.1405 1.9190 54.1017 13.1012 33.2655 41.8928 51.2859 9.8417 2.0420 24.0004 12.3826 0.6173 6.8906 2.7387 27.7396 20.6743 0.9135 40.4818 3.5105 92.5303 75.7762 4.8799 1.3446 13.7393 8.3090 10.8989 26.2941 1.3461 4.7478 10.4743 2.7976 22.1721 3.8819 1.8174 4.0605 13.5723 11.3649 8.5159 5.9373 6.3423 1.3653 399.2033 44.7308 80.1902 22.3226 53.1646 39.6961 20.3395 12.5002 32.8566 25.0469 19.2125 27.4848 17.2295 6.6775 18.0016 13.2260 13.5242 13.2337 5.5835 0.1309 16.6439 2.2465 20.1638 0.09 0.15 0.08 0.01 0.02 0.05 -0.01 -0.06 -0.06 -0.00 -0.05 -0.01 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.02 -0.05 -0.03 -0.01 -0.03 0.02 0.00 -0.03 -0.03 0.04 -0.03 -0.04 -0.01 -0.07 -0.03 -0.00 -0.05 -0.02 -0.04 -0.05 -0.05 -0.01 -0.02 -0.05 0.03 -0.01 -0.02 -0.03 -0.03 -0.06 -0.01 -0.09 -0.01 -0.00 -0.04 0.05 -0.14 0.26 0.12 -0.02 -0.06 -0.04 0.00 -0.03 -0.01 -0.04 -0.06 0.04 0.06 -0.02 -0.02 0.03 -0.03 -0.04 0.04 -0.02 -0.07 -0.01 -0.08 -0.04 -0.02 -0.07 -0.02 -0.05 -0.05 -0.06 -0.01 -0.01 -0.06 0.08 0.17 0.09 0.18 -0.14 -0.05 -0.15 -0.04 -0.07 -0.04 -0.02 -0.08 0.00 -0.12 0.00 -0.01 -0.09 -0.03 -0.00 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7257,1.6585,2.3959;-2.2437,-1.4382,-.8608;-.6453,3.1598,.3397;-.4498,.9466,-.1649;-1.8893,.9351,-.5728;.4162,-.1785,-.4231;.5566,-1.206,.5236;-2.2163,-.1957,-1.5417;1.113,-.2077,-1.6485;-2.8205,.9341,.6437;-.1364,-1.194,1.8684;.0409,2.1499,.2685;1.401,-2.2768,.2077;1.937,-1.2996,-1.926;1.0322,.9425,-2.625;2.0784,-2.3324,-1.0033;-1.1421,-2.3403,2.0615;1.5121,2.2105,.6776;-2.0594,-2.5566,-1.7092;-2.0449,1.8725,-1.116;-3.2019,.0122,-1.984;-1.4896,-.229,-2.3611;-2.76,-.0108,1.1817;-3.854,1.0711,.3128;-2.5636,1.7571,1.3101;.6369,-1.2568,2.6409;-.6321,-.2369,2.02;1.5296,-3.0741,.9319;2.4763,-1.3341,-2.8666;1.6745,1.7719,-2.3071;1.368,.6341,-3.6166;.0241,1.3494,-2.714;2.7252,-3.1738,-1.226;-1.5776,-2.2954,3.0636;-.6608,-3.3163,1.9526;-1.9454,-2.2747,1.3276;2.1655,1.5872,.0741;1.8172,3.2522,.6438;-1.0774,-2.5199,-2.1995;-2.8445,-2.6178,-2.4759;-2.1078,-3.4458,-1.0799; Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7257,1.6585,2.3959;-2.2437,-1.4382,-.8608;-.6453,3.1598,.3397;-.4498,.9466,-.1649;-1.8893,.9351,-.5728;.4162,-.1785,-.4231;.5566,-1.206,.5236;-2.2163,-.1957,-1.5417;1.113,-.2077,-1.6485;-2.8205,.9341,.6437;-.1364,-1.194,1.8684;.0409,2.1499,.2685;1.401,-2.2768,.2077;1.937,-1.2996,-1.926;1.0322,.9425,-2.625;2.0784,-2.3324,-1.0033;-1.1421,-2.3403,2.0614;1.5121,2.2105,.6776;-2.0594,-2.5566,-1.7092;-2.0449,1.8725,-1.116;-3.2019,.0122,-1.984;-1.4896,-.229,-2.3611;-2.76,-.0108,1.1817;-3.854,1.0711,.3128;-2.5636,1.7571,1.3101;.6369,-1.2568,2.6409;-.6321,-.2369,2.02;1.5296,-3.0741,.9319;2.4763,-1.3341,-2.8666;1.6745,1.7719,-2.3071;1.368,.6341,-3.6166;.0241,1.3494,-2.714;2.7252,-3.1738,-1.226;-1.5776,-2.2954,3.0636;-.6608,-3.3163,1.9526;-1.9454,-2.2747,1.3276;2.1655,1.5872,.0741;1.8172,3.2522,.6438;-1.0774,-2.5199,-2.1995;-2.8445,-2.6178,-2.4759;-2.1078,-3.4458,-1.0799; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metolachlor CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 577 A 558 A 558 877 577 76 76 1752.3460897018 41 41 41 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 -0.0571128772 0.000000 5.995936 0.000000 3.479021 5.013683 0.000000 3.434710 3.064218 2.278380 0.000000 4.733330 2.416767 2.707283 1.496168 0.000000 3.610516 2.975470 3.585052 1.443049 2.564641 0.000000 3.616312 3.132450 4.531980 2.474013 3.430555 1.404186 0.000000 5.872115 1.417104 4.155313 2.514126 1.524541 2.860337 3.602121 0.000000 4.496075 3.660955 4.287674 2.444537 3.387699 1.410005 2.454444 3.331075 0.000000 4.925695 2.867675 3.126886 2.504800 1.532037 3.584920 3.999905 2.533240 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6.484047 1.085908 7.369307 4.462745 6.526389 5.664094 5.646820 6.085125 4.676618 5.070772 4.479525 6.339322 5.813012 3.304401 5.020608 4.255635 6.753811 6.939397 7.141279 6.720935 1.793871 0.000000 6.814227 2.079096 6.236390 4.068153 3.904060 3.296754 3.436783 2.670513 3.232351 4.801234 4.380823 5.398979 3.463547 3.263559 4.076726 3.380160 4.265233 6.112322 1.098225 4.626300 3.312261 2.333276 4.534207 5.188114 5.728732 5.288112 4.818126 4.112131 3.805249 5.099368 4.235095 4.055831 3.979391 5.291545 4.248281 3.640579 5.705610 7.055460 0.000000 7.931410 2.088344 6.792964 4.876482 4.142115 4.560269 4.749451 2.670977 4.706929 4.727434 5.313568 6.211993 5.034034 4.990245 5.265622 5.146324 4.854130 7.227550 1.099008 4.759350 2.699389 2.748733 4.492428 4.733357 5.792449 6.336723 5.547638 5.563619 5.487323 6.302266 5.442530 4.901494 5.735209 5.691619 4.986769 3.923335 7.020287 8.119118 1.791183 0.000000 7.268497 2.024139 6.912885 4.783252 4.415534 4.180598 3.832382 3.284551 4.602489 4.760485 4.201201 6.143938 3.916145 4.656505 5.612876 4.332453 3.467432 6.941704 1.090396 5.318772 3.737892 3.517318 4.164080 5.039014 5.743680 5.115666 4.699409 4.173357 5.354031 6.560165 5.929754 5.496358 4.842925 4.332800 3.362592 2.682157 6.702568 7.952345 1.781162 1.782372 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1672,-.8151,1.1075;-2.3815,1.2976,.2708;2.4546,1.9502,-.8796;.5508,.775,-.4491;-.2276,2.0505,-.526;-.1076,-.5073,-.3814;-.4307,-1.0817,.8585;-1.6987,1.8221,-.8547;-.4098,-1.1591,-1.5946;-.0482,2.898,.7376;-.0858,-.4394,2.1843;1.9003,.8827,-.6584;-1.0813,-2.3211,.8567;-1.0678,-2.3893,-1.5496;.0208,-.5833,-2.9235;-1.4057,-2.9673,-.3289;-1.3117,-.0532,3.0272;2.731,-.399,-.6069;-3.5808,.6195,-.0558;.2027,2.6033,-1.3669;-2.1355,2.7901,-1.1416;-1.8061,1.1471,-1.7111;-.5253,2.4267,1.5956;-.5094,3.8786,.5884;1.0124,3.0469,.9388;.5311,-1.1483,2.7461;.5407,.4352,2.0191;-1.3287,-2.7845,1.8057;-1.3077,-2.8989,-2.4767;1.0827,-.7804,-3.1099;-.5415,-1.0348,-3.7427;-.1058,.4989,-2.9745;-1.912,-3.9259,-.3045;-.9936,.3692,3.9844;-1.9394,-.9229,3.241;-1.9209,.6842,2.5045;2.2256,-1.2707,-1.0126;3.6634,-.2043,-1.1282;-3.3788,-.2478,-.6986;-4.2979,1.2832,-.5588;-4.0161,.2717,.8815; 0.4111792 0.3221032 0.2931995 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= 558 RedAO= T EigKep= 2.05D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54149676392 -1250.54149676391 0.000000000004 -1250.54149676 2 1.245972403716e+03 -6.437764498216e+03 2.188961620911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 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. PT1064.500S 2022-11-12T04:55:01.000 -101.54466 -19.13558 -19.09812 -14.35471 -10.28408 -10.23923 -10.23067 -10.22262 -10.22189 -10.21976 -10.20012 -10.19389 -10.18653 -10.18418 -10.18367 -10.18055 -10.17007 -10.15825 -10.15650 -9.45905 -7.22393 -7.21370 -7.21346 -1.05393 -1.04852 -0.95432 -0.86950 -0.85853 -0.80518 -0.79788 -0.77149 -0.73611 -0.71911 -0.70723 -0.69990 -0.66833 -0.64483 -0.62373 -0.61158 -0.58063 -0.55865 -0.52432 -0.51685 -0.50503 -0.49740 -0.48727 -0.47844 -0.46745 -0.45352 -0.44779 -0.44400 -0.43880 -0.43367 -0.42884 -0.42147 -0.41710 -0.41125 -0.40777 -0.39705 -0.39513 -0.38500 -0.37444 -0.36963 -0.36870 -0.35617 -0.34885 -0.34441 -0.34340 -0.32755 -0.31406 -0.30334 -0.28085 -0.27240 -0.26245 -0.25555 -0.24993 -0.03323 -0.02939 -0.02643 -0.00823 0.00382 0.00655 0.01108 0.01904 0.02489 0.02563 0.03293 0.03750 0.04659 0.04884 0.05035 0.05358 0.05542 0.06252 0.06619 0.06948 0.07147 0.07991 0.08233 0.08555 0.08694 0.08992 0.09524 0.09849 0.10348 0.10478 0.10709 0.11101 0.11942 0.12120 0.12340 0.12751 0.13144 0.13476 0.13705 0.13993 0.14451 0.14740 0.14971 0.15452 0.15606 0.16356 0.16598 0.16837 0.17310 0.17351 0.17544 0.17970 0.18440 0.18574 0.18764 0.18945 0.19330 0.19514 0.19627 0.19742 0.20406 0.20542 0.20907 0.21258 0.21374 0.21786 0.22073 0.22238 0.22824 0.22968 0.23286 0.23484 0.23651 0.23932 0.24554 0.24977 0.25233 0.25355 0.25790 0.26069 0.26496 0.26875 0.27310 0.27596 0.28061 0.28293 0.29157 0.29453 0.29731 0.30346 0.30568 0.30957 0.31891 0.32206 0.33080 0.33257 0.34257 0.34477 0.34925 0.35355 0.35839 0.36497 0.36825 0.37432 0.38041 0.38426 0.38594 0.39640 0.41091 0.41235 0.42126 0.42605 0.42995 0.43790 0.44582 0.44960 0.46238 0.46724 0.47332 0.47914 0.48614 0.48828 0.49921 0.50904 0.51499 0.51919 0.52137 0.52513 0.53176 0.54275 0.54914 0.55135 0.55967 0.56199 0.56760 0.57709 0.58317 0.59084 0.59331 0.60226 0.60925 0.61413 0.61876 0.62146 0.62988 0.64162 0.64939 0.65684 0.66308 0.67065 0.67152 0.67226 0.67721 0.68533 0.68819 0.69321 0.69757 0.70294 0.70603 0.70772 0.71809 0.72276 0.72643 0.73130 0.73422 0.73775 0.74304 0.74905 0.75578 0.76113 0.76728 0.77610 0.78269 0.78892 0.79489 0.80108 0.80283 0.80867 0.81772 0.83249 0.83821 0.85156 0.85882 0.87199 0.87570 0.88827 0.90160 0.90610 0.91913 0.93208 0.94320 0.94999 0.96700 0.97444 0.98000 0.98618 1.00112 1.00775 1.02670 1.03983 1.04661 1.05114 1.05733 1.06786 1.08247 1.09242 1.10909 1.11481 1.12301 1.13291 1.13501 1.14718 1.15578 1.16978 1.18044 1.19274 1.21881 1.22556 1.23305 1.23940 1.25922 1.26374 1.28371 1.28928 1.30638 1.31509 1.32357 1.32429 1.34932 1.36989 1.37118 1.38459 1.39435 1.41343 1.42731 1.43255 1.45131 1.46796 1.47743 1.48164 1.49994 1.50793 1.50831 1.51939 1.52245 1.53099 1.53362 1.54885 1.55487 1.55949 1.56942 1.57359 1.57827 1.58438 1.59420 1.59944 1.61271 1.61628 1.61703 1.62351 1.62896 1.64317 1.64627 1.64983 1.65503 1.66147 1.66858 1.68417 1.69532 1.70011 1.71249 1.71375 1.72196 1.72392 1.73093 1.73957 1.74852 1.75676 1.75951 1.77157 1.78031 1.79464 1.79937 1.80981 1.82213 1.82638 1.84066 1.84331 1.84624 1.85571 1.86305 1.87646 1.88269 1.89170 1.90444 1.90985 1.92205 1.92850 1.93840 1.95267 1.96894 1.97211 1.98333 2.00753 2.01346 2.02172 2.04787 2.07368 2.08755 2.09318 2.10484 2.11494 2.12410 2.13209 2.14710 2.14847 2.15642 2.17144 2.18789 2.20592 2.21512 2.22165 2.22872 2.23917 2.24927 2.27059 2.29795 2.30578 2.31726 2.33688 2.34713 2.36043 2.36555 2.37750 2.38987 2.39557 2.41355 2.42585 2.44429 2.45258 2.46368 2.46734 2.47977 2.48847 2.50639 2.51563 2.51787 2.52582 2.53395 2.53989 2.54828 2.55604 2.56449 2.57439 2.58036 2.59337 2.60573 2.62381 2.62737 2.63380 2.63935 2.66174 2.67112 2.67562 2.68422 2.69524 2.70480 2.71816 2.73130 2.73479 2.74666 2.75261 2.77258 2.78012 2.78261 2.79480 2.80241 2.81230 2.83127 2.84623 2.85085 2.85624 2.86409 2.88364 2.89035 2.89195 2.89819 2.92316 2.93996 2.94719 2.95840 2.97170 2.97737 2.99834 3.01420 3.02229 3.03834 3.05049 3.08428 3.11086 3.12713 3.17084 3.18387 3.20017 3.20368 3.23836 3.24413 3.26213 3.27174 3.29863 3.30580 3.36017 3.37618 3.39883 3.43850 3.45134 3.47930 3.48955 3.58609 3.60890 3.66370 3.70153 3.77247 3.78549 3.79821 3.80168 3.81726 3.82291 3.83159 3.83930 3.84671 3.84935 3.85935 3.86554 3.92430 4.01170 4.03659 4.08657 4.10485 4.12178 4.14277 4.16720 4.19181 4.23762 4.31458 4.33059 4.38695 4.85556 4.89465 5.02280 5.14165 5.17619 5.26816 5.46264 5.69411 5.81417 9.84057 23.64868 23.82308 23.83336 23.88776 23.90927 23.92345 23.93726 23.94678 23.98398 24.00723 24.02363 24.02928 24.08935 24.10115 24.18301 25.97453 26.13766 26.56814 35.63168 49.97623 50.04830 215.84528 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 41 Cl O O N 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 H H H H H 0.087106 -0.048160 -0.256368 0.159485 0.104436 0.125782 0.313303 -0.329338 -0.150331 -0.490549 -0.106277 0.068968 -0.467439 -0.307297 -0.372010 -0.114242 -0.654139 -0.721608 -0.278809 0.175850 0.153803 0.114970 0.167446 0.141493 0.177273 0.172520 0.158932 0.123255 0.118146 0.175223 0.154110 0.152509 0.125396 0.144755 0.128265 0.165720 0.235598 0.234047 0.142412 0.127822 0.147940 -0.00000 -4.0207 -1.9939 -1.9009 4.8739 -129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830 -5.6069 -0.6238 6.2307 -4.7476 0.3444 1.6830 -33.2009 0.6996 -3.4180 -29.8575 -15.4016 -10.4884 1.7036 -6.9694 0.8272 15.9525 -2769.3566 -1992.1715 -1664.1337 -68.3119 -28.3148 -5.9866 -5.3824 23.5986 1.6831 -845.6209 -744.2730 -608.9006 16.5825 32.4166 -3.6830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metolachlor CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5414968 RMSD=4.508e-09 Dipole=0.2067232,-1.2945169,-1.3994722 Quadrupole=2.071797,-5.0531131,2.9813161,1.3514345,-1.0732436,-3.3586366 PG=C01 [X(C15H22Cl1N1O2)] 0 1.725700886 1.6584886428 2.3958518686 0 -2.2437459104 -1.4381648517 -0.860753421 0 -0.64532296 3.1597792415 0.3396510342 0 -0.4498158505 0.9465922174 -0.16492188 0 -1.8892551105 0.9350623811 -0.5728448755 0 0.4161613045 -0.17849617 -0.4230868783 0 0.5566103019 -1.2060390434 0.5235740969 0 -2.2163205387 -0.1956852894 -1.5416906145 0 1.1130203433 -0.2076546047 -1.6485054534 0 -2.8204697686 0.9340868706 0.6436977624 0 -0.1364192226 -1.193980191 1.8684242171 0 0.0409390049 2.1499482823 0.2684723975 0 1.4009549338 -2.2768385767 0.2076966276 0 1.9369988455 -1.2995575609 -1.9260197061 0 1.0322170712 0.9424945092 -2.6249815195 0 2.0784013578 -2.3324454447 -1.0032606687 0 -1.1421094759 -2.3403089477 2.0614504842 0 1.5120792943 2.2105434132 0.6776401324 0 -2.0594488508 -2.556622369 -1.7091979168 0 -2.0449043483 1.8724701056 -1.116017705 0 -3.2019051754 0.0121702016 -1.9839656344 0 -1.489577416 -0.2289763498 -2.3610552334 0 -2.7599688143 -0.0108062759 1.1817163988 0 -3.8540127701 1.0711429678 0.3128086916 0 -2.5636255183 1.7570552356 1.3101158262 0 0.6368661009 -1.2568245238 2.6409422122 0 -0.6320877001 -0.2368779999 2.0199580166 0 1.5296384762 -3.0740799204 0.9318817758 0 2.4762658 -1.3341015524 -2.866618441 0 1.6744560087 1.7718659286 -2.307054859 0 1.3679738034 0.634148018 -3.6165870675 0 0.0241072929 1.3494399387 -2.7140451156 0 2.7252238366 -3.1738181491 -1.2260345926 0 -1.5775984721 -2.2953991143 3.0635592066 0 -0.6607897474 -3.3162900994 1.9525994191 0 -1.9453842199 -2.2747310374 1.3275836401 0 2.1654975214 1.5871981929 0.0740942455 0 1.8171746691 3.2521608665 0.6437802005 0 -1.0774402931 -2.5198763926 -2.19951039 0 -2.8444566333 -2.6178351996 -2.4759020031 0 -2.1078491827 -3.4458073349 -1.0799357928 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 261.61899999999986 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metolachlor CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 577 A 558 A 558 877 577 76 76 1752.3460897018 41 41 41 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 -0.0571128772 0.000000 5.995936 0.000000 3.479021 5.013683 0.000000 3.434710 3.064218 2.278380 0.000000 4.733330 2.416767 2.707283 1.496168 0.000000 3.610516 2.975470 3.585052 1.443049 2.564641 0.000000 3.616312 3.132450 4.531980 2.474013 3.430555 1.404186 0.000000 5.872115 1.417104 4.155313 2.514126 1.524541 2.860337 3.602121 0.000000 4.496075 3.660955 4.287674 2.444537 3.387699 1.410005 2.454444 3.331075 0.000000 4.925695 2.867675 3.126886 2.504800 1.532037 3.584920 3.999905 2.533240 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6.484047 1.085908 7.369307 4.462745 6.526389 5.664094 5.646820 6.085125 4.676618 5.070772 4.479525 6.339322 5.813012 3.304401 5.020608 4.255635 6.753811 6.939397 7.141279 6.720935 1.793871 0.000000 6.814227 2.079096 6.236390 4.068153 3.904060 3.296754 3.436783 2.670513 3.232351 4.801234 4.380823 5.398979 3.463547 3.263559 4.076726 3.380160 4.265233 6.112322 1.098225 4.626300 3.312261 2.333276 4.534207 5.188114 5.728732 5.288112 4.818126 4.112131 3.805249 5.099368 4.235095 4.055831 3.979391 5.291545 4.248281 3.640579 5.705610 7.055460 0.000000 7.931410 2.088344 6.792964 4.876482 4.142115 4.560269 4.749451 2.670977 4.706929 4.727434 5.313568 6.211993 5.034034 4.990245 5.265622 5.146324 4.854130 7.227550 1.099008 4.759350 2.699389 2.748733 4.492428 4.733357 5.792449 6.336723 5.547638 5.563619 5.487323 6.302266 5.442530 4.901494 5.735209 5.691619 4.986769 3.923335 7.020287 8.119118 1.791183 0.000000 7.268497 2.024139 6.912885 4.783252 4.415534 4.180598 3.832382 3.284551 4.602489 4.760485 4.201201 6.143938 3.916145 4.656505 5.612876 4.332453 3.467432 6.941704 1.090396 5.318772 3.737892 3.517318 4.164080 5.039014 5.743680 5.115666 4.699409 4.173357 5.354031 6.560165 5.929754 5.496358 4.842925 4.332800 3.362592 2.682157 6.702568 7.952345 1.781162 1.782372 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1672,-.8151,1.1075;-2.3815,1.2976,.2708;2.4546,1.9502,-.8796;.5508,.775,-.4491;-.2276,2.0505,-.526;-.1076,-.5073,-.3814;-.4307,-1.0817,.8585;-1.6987,1.8221,-.8547;-.4098,-1.1591,-1.5946;-.0482,2.898,.7376;-.0858,-.4394,2.1843;1.9003,.8827,-.6584;-1.0813,-2.3211,.8567;-1.0678,-2.3893,-1.5496;.0208,-.5833,-2.9235;-1.4057,-2.9673,-.3289;-1.3117,-.0532,3.0272;2.731,-.399,-.6069;-3.5808,.6195,-.0558;.2027,2.6033,-1.3669;-2.1355,2.7901,-1.1416;-1.8061,1.1471,-1.7111;-.5253,2.4267,1.5956;-.5094,3.8786,.5884;1.0124,3.0469,.9388;.5311,-1.1483,2.7461;.5407,.4352,2.0191;-1.3287,-2.7845,1.8057;-1.3077,-2.8989,-2.4767;1.0827,-.7804,-3.1099;-.5415,-1.0348,-3.7427;-.1058,.4989,-2.9745;-1.912,-3.9259,-.3045;-.9936,.3692,3.9844;-1.9394,-.9229,3.241;-1.9209,.6842,2.5045;2.2256,-1.2707,-1.0126;3.6634,-.2043,-1.1282;-3.3788,-.2478,-.6986;-4.2979,1.2832,-.5588;-4.0161,.2717,.8815; 0.4111792 0.3221032 0.2931995 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= 558 RedAO= T EigKep= 2.05D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54149676392 -1250.54149676396 -0.000000000038 -1250.54149676 2 1.245972403716e+03 -6.437764498216e+03 2.188961620911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7913 258.77 0.0034 0.000 73 77 0.27666 74 77 -0.21769 75 77 -0.39298 76 77 0.39565 76 78 -0.11703 -1250.36542066 2 Singlet-A 5.0409 245.96 0.0056 0.000 73 79 -0.11588 75 77 0.16151 75 78 0.15663 75 79 -0.34851 76 77 0.15838 76 78 0.48465 76 79 0.18203 3 Singlet-A 5.2926 234.26 0.0076 0.000 73 77 -0.12663 74 78 0.10601 75 77 0.35424 75 78 -0.16451 75 79 0.11516 76 77 0.52187 76 78 -0.11836 4 Singlet-A 5.3263 232.78 0.0072 0.000 74 77 0.22013 74 78 0.48749 74 79 -0.14488 75 77 -0.19982 75 78 -0.14740 76 78 0.24307 76 79 -0.24230 5 Singlet-A 5.4841 226.08 0.0037 0.000 74 77 0.17326 74 78 0.34885 74 79 0.10612 75 78 0.30118 76 78 -0.17654 76 79 0.44292 6 Singlet-A 5.5139 224.86 0.0223 0.000 72 77 -0.13080 73 77 -0.34077 74 77 0.35723 74 78 -0.23461 75 77 -0.32112 75 78 0.12761 75 79 -0.14353 76 77 0.14874 7 Singlet-A 5.5769 222.32 0.0086 0.000 73 77 -0.18427 73 78 0.11849 74 77 -0.10726 74 79 0.55420 75 77 -0.15675 75 78 -0.24434 76 78 0.13209 8 Singlet-A 5.7181 216.83 0.0437 0.000 72 77 0.12055 73 77 0.35254 73 78 -0.19510 74 77 0.42781 74 78 -0.12366 74 79 0.28479 9 Singlet-A 5.7662 215.02 0.0865 0.000 72 78 0.10915 72 79 0.15865 73 77 0.16959 73 78 0.30601 74 77 0.13582 74 78 -0.19179 74 79 -0.20232 75 78 -0.28525 75 79 0.12783 76 78 0.10631 76 79 0.34057 10 Singlet-A 5.8350 212.48 0.0618 0.000 72 78 0.21138 72 79 -0.11080 73 79 -0.27047 75 78 0.21783 75 79 0.45831 76 78 0.19613 76 80 0.18722 PT32789.800S 2022-11-12T05:29:12.000 -101.54466 -19.13558 -19.09812 -14.35471 -10.28408 -10.23923 -10.23067 -10.22262 -10.22189 -10.21976 -10.20012 -10.19389 -10.18653 -10.18418 -10.18367 -10.18055 -10.17007 -10.15825 -10.15650 -9.45905 -7.22393 -7.21370 -7.21346 -1.05393 -1.04852 -0.95432 -0.86950 -0.85853 -0.80518 -0.79788 -0.77149 -0.73611 -0.71911 -0.70723 -0.69990 -0.66833 -0.64483 -0.62373 -0.61158 -0.58063 -0.55865 -0.52432 -0.51685 -0.50503 -0.49740 -0.48727 -0.47844 -0.46745 -0.45352 -0.44779 -0.44400 -0.43880 -0.43367 -0.42884 -0.42147 -0.41710 -0.41125 -0.40777 -0.39705 -0.39513 -0.38500 -0.37444 -0.36963 -0.36870 -0.35617 -0.34885 -0.34441 -0.34340 -0.32755 -0.31406 -0.30334 -0.28085 -0.27240 -0.26245 -0.25555 -0.24993 -0.03323 -0.02939 -0.02643 -0.00823 0.00382 0.00655 0.01108 0.01904 0.02489 0.02563 0.03293 0.03750 0.04659 0.04884 0.05035 0.05358 0.05542 0.06252 0.06619 0.06948 0.07147 0.07991 0.08233 0.08555 0.08694 0.08992 0.09524 0.09849 0.10348 0.10478 0.10709 0.11101 0.11942 0.12120 0.12340 0.12751 0.13144 0.13476 0.13705 0.13993 0.14451 0.14740 0.14971 0.15452 0.15606 0.16356 0.16598 0.16837 0.17310 0.17351 0.17544 0.17970 0.18440 0.18574 0.18764 0.18945 0.19330 0.19514 0.19627 0.19742 0.20406 0.20542 0.20907 0.21258 0.21374 0.21786 0.22073 0.22238 0.22824 0.22968 0.23286 0.23484 0.23651 0.23932 0.24554 0.24977 0.25233 0.25355 0.25790 0.26069 0.26496 0.26875 0.27310 0.27596 0.28061 0.28293 0.29157 0.29453 0.29731 0.30346 0.30568 0.30957 0.31891 0.32206 0.33080 0.33257 0.34257 0.34477 0.34925 0.35355 0.35839 0.36497 0.36825 0.37432 0.38041 0.38426 0.38594 0.39640 0.41091 0.41235 0.42126 0.42605 0.42995 0.43790 0.44582 0.44960 0.46238 0.46724 0.47332 0.47914 0.48614 0.48828 0.49921 0.50904 0.51499 0.51919 0.52137 0.52513 0.53176 0.54275 0.54914 0.55135 0.55967 0.56199 0.56760 0.57709 0.58317 0.59084 0.59331 0.60226 0.60925 0.61413 0.61876 0.62146 0.62988 0.64162 0.64939 0.65684 0.66308 0.67065 0.67152 0.67226 0.67721 0.68533 0.68819 0.69321 0.69757 0.70294 0.70603 0.70772 0.71809 0.72276 0.72643 0.73130 0.73422 0.73775 0.74304 0.74905 0.75578 0.76113 0.76728 0.77610 0.78269 0.78892 0.79489 0.80108 0.80283 0.80867 0.81772 0.83249 0.83821 0.85156 0.85882 0.87199 0.87570 0.88827 0.90160 0.90610 0.91913 0.93208 0.94320 0.94999 0.96700 0.97444 0.98000 0.98618 1.00112 1.00775 1.02670 1.03983 1.04661 1.05114 1.05733 1.06786 1.08247 1.09242 1.10909 1.11481 1.12301 1.13291 1.13501 1.14718 1.15578 1.16978 1.18044 1.19274 1.21881 1.22556 1.23305 1.23940 1.25922 1.26374 1.28371 1.28928 1.30638 1.31509 1.32357 1.32429 1.34932 1.36989 1.37118 1.38459 1.39435 1.41343 1.42731 1.43255 1.45131 1.46796 1.47743 1.48164 1.49994 1.50793 1.50831 1.51939 1.52245 1.53099 1.53362 1.54885 1.55487 1.55949 1.56942 1.57359 1.57827 1.58438 1.59420 1.59944 1.61271 1.61628 1.61703 1.62351 1.62896 1.64317 1.64627 1.64983 1.65503 1.66147 1.66858 1.68417 1.69532 1.70011 1.71249 1.71375 1.72196 1.72392 1.73093 1.73957 1.74852 1.75676 1.75951 1.77157 1.78031 1.79464 1.79937 1.80981 1.82213 1.82638 1.84066 1.84331 1.84624 1.85571 1.86305 1.87646 1.88269 1.89170 1.90444 1.90985 1.92205 1.92850 1.93840 1.95267 1.96894 1.97211 1.98333 2.00753 2.01346 2.02172 2.04787 2.07368 2.08755 2.09318 2.10484 2.11494 2.12410 2.13209 2.14710 2.14847 2.15642 2.17144 2.18789 2.20592 2.21512 2.22165 2.22872 2.23917 2.24927 2.27059 2.29795 2.30578 2.31726 2.33688 2.34713 2.36043 2.36555 2.37750 2.38987 2.39557 2.41355 2.42585 2.44429 2.45258 2.46368 2.46734 2.47977 2.48847 2.50639 2.51563 2.51787 2.52582 2.53395 2.53989 2.54828 2.55604 2.56449 2.57439 2.58036 2.59337 2.60573 2.62381 2.62737 2.63380 2.63935 2.66174 2.67112 2.67562 2.68422 2.69524 2.70480 2.71816 2.73130 2.73479 2.74666 2.75261 2.77258 2.78012 2.78261 2.79480 2.80241 2.81230 2.83127 2.84623 2.85085 2.85624 2.86409 2.88364 2.89035 2.89195 2.89819 2.92316 2.93996 2.94719 2.95840 2.97170 2.97737 2.99834 3.01420 3.02229 3.03834 3.05049 3.08428 3.11086 3.12713 3.17084 3.18387 3.20017 3.20368 3.23836 3.24413 3.26213 3.27174 3.29863 3.30580 3.36017 3.37618 3.39883 3.43850 3.45134 3.47930 3.48955 3.58609 3.60890 3.66370 3.70153 3.77247 3.78549 3.79821 3.80168 3.81726 3.82291 3.83159 3.83930 3.84671 3.84935 3.85935 3.86554 3.92430 4.01170 4.03659 4.08657 4.10485 4.12178 4.14277 4.16720 4.19181 4.23762 4.31458 4.33059 4.38695 4.85556 4.89465 5.02280 5.14165 5.17619 5.26816 5.46264 5.69411 5.81417 9.84057 23.64868 23.82308 23.83336 23.88776 23.90927 23.92345 23.93726 23.94678 23.98398 24.00723 24.02363 24.02928 24.08935 24.10115 24.18301 25.97453 26.13766 26.56814 35.63168 49.97623 50.04830 215.84528 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 41 Cl O O N 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 H H H H H 0.087106 -0.048160 -0.256368 0.159485 0.104436 0.125782 0.313303 -0.329338 -0.150331 -0.490549 -0.106277 0.068968 -0.467439 -0.307297 -0.372010 -0.114242 -0.654139 -0.721608 -0.278809 0.175850 0.153803 0.114970 0.167446 0.141493 0.177273 0.172520 0.158932 0.123255 0.118146 0.175223 0.154110 0.152509 0.125396 0.144755 0.128265 0.165720 0.235598 0.234047 0.142412 0.127822 0.147940 -0.00000 -4.0207 -1.9939 -1.9009 4.8739 -129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830 -5.6069 -0.6238 6.2307 -4.7476 0.3444 1.6830 -33.2009 0.6996 -3.4180 -29.8575 -15.4016 -10.4884 1.7036 -6.9694 0.8272 15.9525 -2769.3566 -1992.1715 -1664.1337 -68.3119 -28.3148 -5.9866 -5.3824 23.5986 1.6831 -845.6209 -744.2730 -608.9006 16.5825 32.4166 -3.6830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum metolachlorCONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5414968 RMSD=4.494e-09 PG=C01 [X(C15H22Cl1N1O2)] 0 1.725700886 1.6584886428 2.3958518686 0 -2.2437459104 -1.4381648517 -0.860753421 0 -0.64532296 3.1597792415 0.3396510342 0 -0.4498158505 0.9465922174 -0.16492188 0 -1.8892551105 0.9350623811 -0.5728448755 0 0.4161613045 -0.17849617 -0.4230868783 0 0.5566103019 -1.2060390434 0.5235740969 0 -2.2163205387 -0.1956852894 -1.5416906145 0 1.1130203433 -0.2076546047 -1.6485054534 0 -2.8204697686 0.9340868706 0.6436977624 0 -0.1364192226 -1.193980191 1.8684242171 0 0.0409390049 2.1499482823 0.2684723975 0 1.4009549338 -2.2768385767 0.2076966276 0 1.9369988455 -1.2995575609 -1.9260197061 0 1.0322170712 0.9424945092 -2.6249815195 0 2.0784013578 -2.3324454447 -1.0032606687 0 -1.1421094759 -2.3403089477 2.0614504842 0 1.5120792943 2.2105434132 0.6776401324 0 -2.0594488508 -2.556622369 -1.7091979168 0 -2.0449043483 1.8724701056 -1.116017705 0 -3.2019051754 0.0121702016 -1.9839656344 0 -1.489577416 -0.2289763498 -2.3610552334 0 -2.7599688143 -0.0108062759 1.1817163988 0 -3.8540127701 1.0711429678 0.3128086916 0 -2.5636255183 1.7570552356 1.3101158262 0 0.6368661009 -1.2568245238 2.6409422122 0 -0.6320877001 -0.2368779999 2.0199580166 0 1.5296384762 -3.0740799204 0.9318817758 0 2.4762658 -1.3341015524 -2.866618441 0 1.6744560087 1.7718659286 -2.307054859 0 1.3679738034 0.634148018 -3.6165870675 0 0.0241072929 1.3494399387 -2.7140451156 0 2.7252238366 -3.1738181491 -1.2260345926 0 -1.5775984721 -2.2953991143 3.0635592066 0 -0.6607897474 -3.3162900994 1.9525994191 0 -1.9453842199 -2.2747310374 1.3275836401 0 2.1654975214 1.5871981929 0.0740942455 0 1.8171746691 3.2521608665 0.6437802005 0 -1.0774402931 -2.5198763926 -2.19951039 0 -2.8444566333 -2.6178351996 -2.4759020031 0 -2.1078491827 -3.4458073349 -1.0799357928 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7257,1.6585,2.3959;-2.2437,-1.4382,-.8608;-.6453,3.1598,.3397;-.4498,.9466,-.1649;-1.8893,.9351,-.5728;.4162,-.1785,-.4231;.5566,-1.206,.5236;-2.2163,-.1957,-1.5417;1.113,-.2077,-1.6485;-2.8205,.9341,.6437;-.1364,-1.194,1.8684;.0409,2.1499,.2685;1.401,-2.2768,.2077;1.937,-1.2996,-1.926;1.0322,.9425,-2.625;2.0784,-2.3324,-1.0033;-1.1421,-2.3403,2.0614;1.5121,2.2105,.6776;-2.0594,-2.5566,-1.7092;-2.0449,1.8725,-1.116;-3.2019,.0122,-1.984;-1.4896,-.229,-2.3611;-2.76,-.0108,1.1817;-3.854,1.0711,.3128;-2.5636,1.7571,1.3101;.6369,-1.2568,2.6409;-.6321,-.2369,2.02;1.5296,-3.0741,.9319;2.4763,-1.3341,-2.8666;1.6745,1.7719,-2.3071;1.368,.6341,-3.6166;.0241,1.3494,-2.714;2.7252,-3.1738,-1.226;-1.5776,-2.2954,3.0636;-.6608,-3.3163,1.9526;-1.9454,-2.2747,1.3276;2.1655,1.5872,.0741;1.8172,3.2522,.6438;-1.0774,-2.5199,-2.1995;-2.8445,-2.6178,-2.4759;-2.1078,-3.4458,-1.0799; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metolachlor CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1061 A 947 A 947 1361 1061 76 76 1752.3460897018 41 41 41 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 -0.0571128772 0.000000 5.995936 0.000000 3.479021 5.013683 0.000000 3.434710 3.064218 2.278380 0.000000 4.733330 2.416767 2.707283 1.496168 0.000000 3.610516 2.975470 3.585052 1.443049 2.564641 0.000000 3.616312 3.132450 4.531980 2.474013 3.430555 1.404186 0.000000 5.872115 1.417104 4.155313 2.514126 1.524541 2.860337 3.602121 0.000000 4.496075 3.660955 4.287674 2.444537 3.387699 1.410005 2.454444 3.331075 0.000000 4.925695 2.867675 3.126886 2.504800 1.532037 3.584920 3.999905 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4.760485 4.201201 6.143938 3.916145 4.656505 5.612876 4.332453 3.467432 6.941704 1.090396 5.318772 3.737892 3.517318 4.164080 5.039014 5.743680 5.115666 4.699409 4.173357 5.354031 6.560165 5.929754 5.496358 4.842925 4.332800 3.362592 2.682157 6.702568 7.952345 1.781162 1.782372 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1672,-.8151,1.1075;-2.3815,1.2976,.2708;2.4546,1.9502,-.8796;.5508,.775,-.4491;-.2276,2.0505,-.526;-.1076,-.5073,-.3814;-.4307,-1.0817,.8585;-1.6987,1.8221,-.8547;-.4098,-1.1591,-1.5946;-.0482,2.898,.7376;-.0858,-.4394,2.1843;1.9003,.8827,-.6584;-1.0813,-2.3211,.8567;-1.0678,-2.3893,-1.5496;.0208,-.5833,-2.9235;-1.4057,-2.9673,-.3289;-1.3117,-.0532,3.0272;2.731,-.399,-.6069;-3.5808,.6195,-.0558;.2027,2.6033,-1.3669;-2.1355,2.7901,-1.1416;-1.8061,1.1471,-1.7111;-.5253,2.4267,1.5956;-.5094,3.8786,.5884;1.0124,3.0469,.9388;.5311,-1.1483,2.7461;.5407,.4352,2.0191;-1.3287,-2.7845,1.8057;-1.3077,-2.8989,-2.4767;1.0827,-.7804,-3.1099;-.5415,-1.0348,-3.7427;-.1058,.4989,-2.9745;-1.912,-3.9259,-.3045;-.9936,.3692,3.9844;-1.9394,-.9229,3.241;-1.9209,.6842,2.5045;2.2256,-1.2707,-1.0126;3.6634,-.2043,-1.1282;-3.3788,-.2478,-.6986;-4.2979,1.2832,-.5588;-4.0161,.2717,.8815; 0.4111792 0.3221032 0.2931995 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= 947 RedAO= T EigKep= 1.10D-06 NBF= 947 NBsUse= 943 1.00D-06 EigRej= 7.02D-07 NBFU= 943 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= 1059 1059 1059 1059 1059 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54698816322 -1250.59776656449 -0.050778401268 -1250.59763819124 0.000128373247 -1250.59800692586 -0.000368734624 -1250.59804042115 -0.000033495290 -1250.59804776276 -0.000007341609 -1250.59804846102 -0.000000698256 -1250.59804850339 -0.000000042373 -1250.59804850841 -0.000000005014 -1250.59804850891 -0.000000000500 -1250.59804850903 -0.000000000120 -1250.59804851 11 1.245776517146e+03 -6.437847588041e+03 2.189184045561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595201 LenY= 3771468419 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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0.11623 0.11793 0.12129 0.12500 0.12921 0.13117 0.13402 0.13703 0.14191 0.14449 0.14568 0.15091 0.15235 0.15906 0.16140 0.16399 0.16625 0.16839 0.17026 0.17216 0.17888 0.17992 0.18168 0.18480 0.18671 0.19058 0.19154 0.19237 0.19793 0.19923 0.20279 0.20550 0.20765 0.21119 0.21279 0.21684 0.21917 0.22362 0.22422 0.22675 0.22758 0.23043 0.23507 0.24084 0.24299 0.24573 0.24811 0.25025 0.25516 0.25821 0.26140 0.26567 0.27006 0.27196 0.27699 0.28315 0.28677 0.28888 0.29229 0.29573 0.29771 0.30298 0.31331 0.31625 0.32074 0.32289 0.32636 0.32795 0.32920 0.33541 0.33904 0.34419 0.34965 0.35360 0.35531 0.35773 0.36410 0.36851 0.37252 0.37477 0.37810 0.38198 0.38417 0.38689 0.39176 0.39547 0.39841 0.40404 0.40873 0.41327 0.41636 0.42146 0.42929 0.42960 0.43441 0.43603 0.44296 0.44808 0.45289 0.45670 0.46073 0.46615 0.46945 0.47244 0.47564 0.47923 0.48394 0.48671 0.49067 0.49713 0.49834 0.51057 0.51117 0.51830 0.52288 0.52803 0.52870 0.53492 0.54059 0.54450 0.54662 0.55281 0.55764 0.56011 0.56314 0.57024 0.57533 0.57707 0.57908 0.58387 0.58447 0.59253 0.59456 0.60177 0.60635 0.60733 0.60982 0.61591 0.61875 0.62116 0.62845 0.63213 0.63642 0.64665 0.64782 0.65014 0.65612 0.65915 0.66528 0.66636 0.66872 0.67503 0.67892 0.68329 0.68602 0.69252 0.69572 0.69896 0.70527 0.71276 0.72112 0.72591 0.72608 0.73213 0.73445 0.74229 0.74396 0.74470 0.75067 0.75912 0.76262 0.76640 0.77624 0.78200 0.78661 0.79733 0.80019 0.80421 0.81019 0.81438 0.82048 0.82520 0.83203 0.83632 0.84392 0.84851 0.85656 0.85946 0.86511 0.87143 0.87822 0.88332 0.88730 0.89693 0.90493 0.91025 0.91323 0.91991 0.92928 0.93670 0.94041 0.94659 0.94880 0.95615 0.96281 0.96699 0.97925 0.98285 0.99550 0.99862 1.00301 1.01118 1.02289 1.02619 1.04272 1.04569 1.05107 1.05524 1.05829 1.06283 1.07081 1.07365 1.07851 1.08890 1.09002 1.09544 1.10300 1.10901 1.11647 1.11812 1.12539 1.12704 1.13227 1.13420 1.13735 1.14974 1.15311 1.15764 1.16054 1.16577 1.16962 1.17539 1.17762 1.18547 1.19100 1.19654 1.19976 1.20532 1.20839 1.21657 1.22398 1.22591 1.22799 1.23132 1.23970 1.24017 1.24504 1.24876 1.25390 1.25926 1.26139 1.26545 1.26830 1.27360 1.27828 1.28489 1.28823 1.29198 1.29658 1.30525 1.31225 1.31452 1.31644 1.32012 1.33177 1.33667 1.34049 1.34511 1.35137 1.35376 1.36028 1.36453 1.36710 1.36989 1.38632 1.39653 1.39800 1.39961 1.40220 1.40431 1.41273 1.41571 1.41990 1.42123 1.42957 1.43265 1.43741 1.44036 1.44939 1.45632 1.46086 1.46501 1.47170 1.47526 1.48726 1.49211 1.49907 1.50013 1.51278 1.51544 1.51924 1.53088 1.53714 1.54253 1.54698 1.55344 1.55882 1.56552 1.56632 1.57529 1.57735 1.59196 1.59363 1.60005 1.60792 1.61880 1.62202 1.63224 1.63921 1.64291 1.65880 1.66633 1.67340 1.67952 1.69088 1.69311 1.70172 1.70767 1.71885 1.73190 1.74270 1.74440 1.75795 1.75921 1.76683 1.78254 1.78500 1.79603 1.80477 1.81853 1.83018 1.83856 1.84832 1.85442 1.86708 1.87655 1.88602 1.90111 1.91266 1.94112 1.94509 1.94698 1.96453 1.97492 1.97890 1.98773 2.00132 2.00570 2.01183 2.01503 2.02131 2.02913 2.03586 2.05635 2.05874 2.06101 2.06734 2.08133 2.08644 2.10269 2.10887 2.12167 2.12738 2.13353 2.13917 2.15005 2.15805 2.15966 2.16210 2.16715 2.19367 2.20088 2.21160 2.21673 2.22772 2.23873 2.24529 2.25548 2.26379 2.26932 2.28146 2.28303 2.29611 2.30176 2.31489 2.32299 2.34263 2.34636 2.36252 2.36472 2.37088 2.39104 2.40836 2.42638 2.43973 2.44756 2.45252 2.46879 2.47580 2.48324 2.49303 2.49749 2.50857 2.51465 2.53382 2.55384 2.55642 2.59754 2.60067 2.63006 2.63605 2.66304 2.67152 2.71885 2.72780 2.74588 2.75518 2.78599 2.78715 2.80394 2.81398 2.81570 2.81836 2.83141 2.83736 2.84892 2.85464 2.86741 2.87323 2.88142 2.89187 2.89679 2.90105 2.90894 2.91188 2.91762 2.92482 2.93027 2.94504 2.95420 2.95663 2.96790 2.97284 2.98446 2.99214 2.99673 3.00320 3.00939 3.02629 3.02818 3.03123 3.04262 3.05036 3.05222 3.05786 3.06799 3.07576 3.08501 3.09624 3.10316 3.11747 3.12314 3.12690 3.14486 3.15676 3.16258 3.17551 3.17929 3.18754 3.18914 3.19721 3.20897 3.21375 3.21914 3.23175 3.24547 3.25338 3.25969 3.26855 3.27237 3.27655 3.28217 3.28295 3.29793 3.30949 3.32106 3.32785 3.32894 3.33663 3.34410 3.35296 3.36009 3.36956 3.38516 3.38980 3.39376 3.40452 3.40925 3.41511 3.42890 3.43726 3.44156 3.45130 3.45551 3.47016 3.47250 3.47975 3.48395 3.50245 3.50842 3.51748 3.52258 3.52989 3.54188 3.56600 3.56841 3.58129 3.58769 3.60973 3.61962 3.62510 3.63983 3.64672 3.65153 3.66765 3.67616 3.68717 3.68961 3.70378 3.70939 3.71724 3.74023 3.74366 3.74868 3.76800 3.78259 3.79896 3.80819 3.81307 3.82952 3.83163 3.84841 3.85456 3.87102 3.89094 3.89722 3.90763 3.91865 3.93207 3.94618 3.95547 3.96286 3.96758 3.97016 3.98336 3.99231 4.00277 4.03447 4.03527 4.05193 4.06500 4.07680 4.10551 4.12022 4.15190 4.16072 4.17161 4.19906 4.21830 4.22681 4.23502 4.24597 4.25800 4.27596 4.27772 4.28381 4.30081 4.31005 4.31650 4.32645 4.33546 4.34123 4.34734 4.35587 4.36480 4.37378 4.37576 4.38785 4.38874 4.39408 4.40528 4.41735 4.42210 4.42716 4.43040 4.43917 4.46170 4.46591 4.48116 4.48355 4.49195 4.50283 4.50753 4.50905 4.52411 4.53156 4.53851 4.54522 4.55857 4.57317 4.57858 4.58547 4.60050 4.60754 4.61430 4.62384 4.62800 4.63698 4.64569 4.65641 4.66272 4.68023 4.68093 4.70360 4.72124 4.72700 4.73385 4.74806 4.75598 4.76779 4.77362 4.77808 4.78563 4.83092 4.84059 4.85958 4.87269 4.89046 4.92849 4.95743 4.97896 4.99640 5.02454 5.07159 5.08068 5.14097 5.15356 5.18065 5.18948 5.22231 5.25285 5.26454 5.29681 5.31213 5.33153 5.33768 5.42747 5.42934 5.44672 5.46179 5.46963 5.48263 5.48659 5.50535 5.54969 5.55966 5.60937 5.63216 5.65394 5.69779 5.71161 5.72062 5.73490 5.77257 5.78145 5.78565 5.79788 5.80834 5.81485 5.82428 5.83577 5.85277 5.85992 5.86475 5.87318 5.89337 5.91396 5.92691 5.94833 5.95728 5.96895 6.00953 6.10360 6.13237 6.18239 6.22641 6.33293 6.47289 6.58236 6.65539 6.71201 6.97791 7.11938 7.15298 7.15996 7.20406 7.21514 7.23104 7.24584 7.26152 7.28475 7.29537 7.30656 7.31444 7.33302 7.33743 7.34782 7.36897 7.38065 7.39970 7.41041 7.42027 7.44945 7.46199 7.47076 7.48680 7.49602 7.51862 7.53376 7.55054 7.56100 7.58291 7.60268 7.65238 7.67150 7.68206 7.71457 7.73488 7.75519 7.76487 7.80120 7.81182 7.84074 7.87118 7.88242 7.89747 7.93946 7.94835 7.96848 7.99586 8.00323 8.00868 8.01948 8.03140 8.07580 8.09083 8.10756 8.12423 8.15616 8.17327 8.19249 8.24455 8.28516 8.30749 8.32584 8.34742 8.38127 8.38726 8.42065 8.45466 8.48243 8.50447 8.51496 8.66110 8.70760 8.83947 9.38543 10.08263 10.62746 10.72935 10.95911 11.33453 11.39456 14.43976 14.49112 14.51675 14.54707 14.61335 14.70526 14.85540 14.93179 15.11609 15.13503 24.21613 24.27916 24.31547 24.35420 24.36135 24.43379 24.45229 24.52897 24.53751 24.97109 24.98418 25.18927 25.36781 25.37647 25.76942 26.24302 26.44832 28.16048 36.23291 50.28677 50.49411 216.12245 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 41 Cl O O N 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 H H H H H -0.435188 -0.421855 -0.767853 0.133479 0.116188 0.617389 0.339182 -0.026046 -0.235132 -0.504810 -0.424400 1.003469 -0.337924 -0.265199 -0.626243 -0.286068 -0.657364 -0.487258 -0.239073 0.136277 0.134039 0.175322 0.201433 0.146248 0.164338 0.149525 0.159653 0.133203 0.128425 0.168640 0.136448 0.173928 0.132874 0.142186 0.145346 0.194262 0.268359 0.180583 0.162051 0.121888 0.149675 -0.00000 -3.8804 -1.9401 -1.7922 4.6940 -129.5470 -124.6919 -117.9624 -4.8009 0.2760 1.7400 -5.4799 -0.6248 6.1047 -4.8009 0.2760 1.7400 -30.0627 1.4078 -3.1030 -28.4677 -14.8749 -9.7966 2.0211 -6.5834 1.0229 15.4571 -2764.3151 -1992.4396 -1664.9541 -67.6352 -27.5474 -7.1361 -5.4880 22.9202 0.9088 -843.4802 -743.3550 -609.1766 16.7932 31.0393 -3.7460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-11-12T00:00:00.000 0 Single Point metolachlor CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5980485 RMSD=9.405e-09 Dipole=0.2017879,-1.2590385,-1.3359057 Quadrupole=2.1345667,-5.0207605,2.8861938,1.42356,-1.07102,-3.3078787 PG=C01 [X(C15H22Cl1N1O2)] 0 1.725700886 1.6584886428 2.3958518686 0 -2.2437459104 -1.4381648517 -0.860753421 0 -0.64532296 3.1597792415 0.3396510342 0 -0.4498158505 0.9465922174 -0.16492188 0 -1.8892551105 0.9350623811 -0.5728448755 0 0.4161613045 -0.17849617 -0.4230868783 0 0.5566103019 -1.2060390434 0.5235740969 0 -2.2163205387 -0.1956852894 -1.5416906145 0 1.1130203433 -0.2076546047 -1.6485054534 0 -2.8204697686 0.9340868706 0.6436977624 0 -0.1364192226 -1.193980191 1.8684242171 0 0.0409390049 2.1499482823 0.2684723975 0 1.4009549338 -2.2768385767 0.2076966276 0 1.9369988455 -1.2995575609 -1.9260197061 0 1.0322170712 0.9424945092 -2.6249815195 0 2.0784013578 -2.3324454447 -1.0032606687 0 -1.1421094759 -2.3403089477 2.0614504842 0 1.5120792943 2.2105434132 0.6776401324 0 -2.0594488508 -2.556622369 -1.7091979168 0 -2.0449043483 1.8724701056 -1.116017705 0 -3.2019051754 0.0121702016 -1.9839656344 0 -1.489577416 -0.2289763498 -2.3610552334 0 -2.7599688143 -0.0108062759 1.1817163988 0 -3.8540127701 1.0711429678 0.3128086916 0 -2.5636255183 1.7570552356 1.3101158262 0 0.6368661009 -1.2568245238 2.6409422122 0 -0.6320877001 -0.2368779999 2.0199580166 0 1.5296384762 -3.0740799204 0.9318817758 0 2.4762658 -1.3341015524 -2.866618441 0 1.6744560087 1.7718659286 -2.307054859 0 1.3679738034 0.634148018 -3.6165870675 0 0.0241072929 1.3494399387 -2.7140451156 0 2.7252238366 -3.1738181491 -1.2260345926 0 -1.5775984721 -2.2953991143 3.0635592066 0 -0.6607897474 -3.3162900994 1.9525994191 0 -1.9453842199 -2.2747310374 1.3275836401 0 2.1654975214 1.5871981929 0.0740942455 0 1.8171746691 3.2521608665 0.6437802005 0 -1.0774402931 -2.5198763926 -2.19951039 0 -2.8444566333 -2.6178351996 -2.4759020031 0 -2.1078491827 -3.4458073349 -1.0799357928