Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization dimethachlor CONF89 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 68 68 490 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C13H18ClNO2)] C1[X(C13H18ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 237.5975999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9428,3.5177,1.3064;2.8269,-1.6454,-.3058;1.1217,2.344,-.3289;.3617,.228,-.508;-.6841,-.7153,-.2695;1.4109,-.1039,-1.4736;-1.6853,-.8584,-1.2377;-.6886,-1.4696,.9084;2.7822,-.3618,-.8844;.2731,1.5062,-.0744;-2.6953,-1.7887,-1.0154;-1.7204,-2.3868,1.0953;-1.6847,-.0247,-2.4836;.3676,-1.3086,1.9597;-2.7124,-2.55,.1422;-.9822,1.8417,.7184;4.039,-1.8862,.3689;1.4961,.7056,-2.1997;1.0877,-.9847,-2.029;3.0407,.4085,-.1484;3.5171,-.2846,-1.697;-3.4783,-1.9082,-1.754;-1.7422,-2.9786,2.0019;-.8768,-.3068,-3.1609;-2.6202,-.1461,-3.0269;-1.5632,1.0376,-2.2662;.1509,-1.9407,2.8193;1.35,-1.5848,1.5808;.4454,-.2822,2.3213;-3.5063,-3.267,.3065;-1.8653,1.7278,.0893;-1.1039,1.1921,1.5826;4.2112,-1.1635,1.1743;4.8989,-1.8474,-.3098;3.9901,-2.883,.8056; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485814/Gau-1551936.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485814/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimethachlor CONF89 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 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 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 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7766 1.4086 1.408 1.2194 1.4284 1.464 1.3526 1.4001 1.3988 1.5146 1.0907 1.0903 1.391 1.4991 1.3931 1.4989 1.0963 1.0984 1.5222 1.3857 1.083 1.3852 1.0829 1.0913 1.0886 1.0911 1.0888 1.0886 1.091 1.0823 1.0902 1.088 1.0958 1.0962 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 31 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 10 10 7 8 8 9 18 19 18 19 19 11 13 13 12 14 14 6 20 21 20 21 21 4 16 16 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 10 31 32 31 32 32 33 34 35 34 35 35 112.3365 119.0237 121.5043 118.1968 118.3998 119.9374 121.6627 115.522 109.0796 107.8566 108.3376 109.2062 106.4723 118.4974 121.1691 120.3315 118.0581 122.0344 119.906 110.1036 110.9218 110.2842 110.7909 107.8151 106.8281 122.47 122.0823 115.421 120.654 119.3286 120.0151 121.0423 119.1399 119.8178 111.8592 110.6313 112.0833 107.3151 107.0325 107.6784 110.5523 111.3778 112.5739 107.8825 107.3832 106.8403 120.0814 119.9849 119.9315 111.2288 107.9102 107.6277 110.1481 111.9822 107.7803 112.0078 111.8745 108.0619 107.9608 108.4162 108.4099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 23 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 30 -174.2965 -51.2992 66.8471 59.3963 -61.9816 178.7512 -75.1152 104.7837 91.7527 -88.3485 -110.5059 127.2152 11.9603 82.1909 -40.088 -155.3429 -176.0071 2.1492 -9.0345 169.1218 179.1865 -1.34 -0.7105 178.7629 -179.4197 1.0346 0.4758 -179.0699 77.0661 -46.0078 -162.5769 -160.2602 76.6659 -39.9032 -44.679 -167.7529 75.678 0.3568 179.8004 -179.1213 0.3223 70.3989 -170.0171 -49.8233 -110.1372 9.4468 129.6406 0.1165 -179.8692 179.6722 -0.3135 176.592 -63.4785 56.4988 -2.9455 116.984 -123.0387 -4.9212 114.6788 -125.3955 176.9147 -63.4854 56.4404 0.2165 179.6795 -179.2233 0.2397 -0.4603 -179.9237 179.5253 0.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 507 A 490 A 773 507 1395.8542246244 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 490 RedAO= T EigKep= 1.06D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.31D-07 NBFU= 488 Berny optimization. local minimum Step number 34 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00076 0.00185 0.00410 0.00457 0.00947 0.01438 0.01551 0.01598 0.01637 0.02141 0.02210 0.02230 0.02250 0.02279 0.02345 0.02504 0.03086 0.03869 0.04605 0.05258 0.05906 0.06043 0.06995 0.07073 0.07168 0.07213 0.07274 0.07527 0.09962 0.10199 0.10573 0.10938 0.11644 0.13274 0.14118 0.14793 0.15514 0.15684 0.15977 0.15997 0.16001 0.16005 0.16011 0.16032 0.16064 0.16130 0.16296 0.17409 0.18589 0.22098 0.22406 0.22902 0.23503 0.23635 0.24356 0.25045 0.25130 0.25595 0.25911 0.26416 0.27023 0.29605 0.30440 0.31447 0.32840 0.33672 0.33948 0.34031 0.34115 0.34247 0.34496 0.34645 0.34753 0.34801 0.34840 0.34872 0.34917 0.34954 0.35104 0.35225 0.35639 0.35648 0.35724 0.36071 0.36826 0.38285 0.40984 0.42904 0.43571 0.44127 0.44590 0.46614 0.47288 0.47796 0.47964 0.53359 0.56684 0.93042 -1.69580913e-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 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 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 3.41604 2.69949 2.69410 2.33178 2.72946 2.79074 2.56134 2.65557 2.65683 2.87061 2.06042 2.06049 2.64221 2.84782 2.64341 2.84801 2.07260 2.07580 2.89215 2.63114 2.04953 2.63184 2.04954 2.06808 2.06176 2.06583 2.06191 2.06126 2.06764 2.04933 2.05927 2.05205 2.07369 2.07399 2.06104 1.96189 2.07905 2.13134 2.06569 2.06744 2.08426 2.13149 2.00516 1.88323 1.88101 1.90195 1.90390 1.88520 2.06221 2.11355 2.10740 2.05660 2.12461 2.10189 1.90772 1.92412 1.91106 1.93087 1.90157 1.88820 2.13822 2.13974 2.00411 2.10666 2.08021 2.09628 2.11144 2.07801 2.09374 1.94206 1.93032 1.94647 1.88254 1.86732 1.89250 1.92766 1.93717 1.94961 1.89370 1.88368 1.86971 2.09787 2.09289 2.09240 1.96331 1.86975 1.86213 1.90597 1.95821 1.90141 1.93878 1.93850 1.87247 1.89999 1.90668 1.90693 -3.06323 -0.93726 1.13813 1.06407 -1.05336 -3.13631 -1.36724 1.77341 1.64444 -1.49810 -1.72215 2.43576 0.40398 1.54444 -0.58083 -2.61261 3.12492 -0.06607 -0.14563 2.94656 3.12533 -0.02316 -0.01529 3.11940 -3.12867 0.02733 0.01194 -3.11524 1.41445 -0.70746 -2.78106 -2.75366 1.40763 -0.66598 -0.69923 -2.82113 1.38845 0.00604 3.13901 -3.12868 0.00429 1.25899 -2.93217 -0.82462 -1.88969 0.20235 2.30990 0.00069 -3.14021 3.12808 -0.01283 3.12057 -1.06152 1.02390 -0.00625 2.09485 -2.10291 -0.14759 1.92585 -2.24741 3.04345 -1.16630 0.94363 0.00612 3.13926 -3.12677 0.00637 -0.00960 3.14044 3.13130 -0.00185 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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0.00007 0.00004 -0.00007 0.00011 -0.00012 0.00028 -0.00016 -0.00014 0.00003 -0.00006 0.00003 -0.00005 0.00008 -0.00003 -0.00035 0.00009 0.00015 -0.00005 0.00008 0.00008 -0.00002 -0.00028 0.00047 -0.00050 0.00026 0.00006 -0.00001 -0.00002 0.00002 0.00007 0.00009 0.00034 -0.00071 0.00013 0.00011 0.00013 0.00003 0.00005 -0.00012 -0.00008 -0.00002 -0.00536 -0.00543 -0.00551 -0.00057 -0.00054 -0.00056 -0.00082 -0.00134 0.00124 0.00072 0.00701 0.00681 0.00718 0.00501 0.00482 0.00519 -0.00103 -0.00154 0.00098 0.00047 -0.00103 -0.00018 -0.00050 0.00035 0.00104 0.00036 0.00049 -0.00018 -0.00052 -0.00054 -0.00042 -0.00036 -0.00038 -0.00026 -0.00088 -0.00090 -0.00078 0.00010 0.00006 -0.00075 -0.00079 0.00736 0.00712 0.00738 0.00823 0.00799 0.00826 -0.00009 0.00005 0.00057 0.00071 -0.01396 -0.01478 -0.01458 -0.01465 -0.01548 -0.01527 -0.00502 -0.00534 -0.00560 -0.00452 -0.00484 -0.00511 0.00029 0.00005 0.00033 0.00009 -0.00029 -0.00006 -0.00043 -0.00020 -0.00000 0.00001 0.00014 0.00005 -0.00010 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0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00010 0.00007 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00011 0.00011 -0.00000 0.00000 0.00005 0.00008 0.00006 0.00016 0.00019 0.00017 0.00002 -0.00010 -0.00009 -0.00021 -0.00010 -0.00011 -0.00010 -0.00011 0.00007 0.00012 0.00008 0.00012 -0.00017 -0.00017 -0.00015 -0.00020 -0.00020 -0.00018 -0.00018 -0.00018 -0.00016 0.00005 0.00004 0.00006 0.00005 0.00017 0.00018 0.00016 0.00016 0.00017 0.00015 -0.00000 -0.00001 -0.00005 -0.00005 0.00021 0.00023 0.00022 0.00025 0.00028 0.00027 -0.00070 -0.00076 -0.00079 -0.00058 -0.00064 -0.00067 0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 3.41602 2.69947 2.69408 2.33178 2.72946 2.79074 2.56133 2.65557 2.65682 2.87060 2.06042 2.06049 2.64222 2.84782 2.64340 2.84801 2.07260 2.07581 2.89213 2.63113 2.04952 2.63184 2.04954 2.06808 2.06175 2.06583 2.06191 2.06126 2.06764 2.04933 2.05927 2.05205 2.07369 2.07399 2.06104 1.96191 2.07903 2.13133 2.06571 2.06747 2.08423 2.13149 2.00512 1.88323 1.88103 1.90194 1.90393 1.88521 2.06220 2.11359 2.10737 2.05660 2.12459 2.10190 1.90772 1.92413 1.91108 1.93085 1.90157 1.88820 2.13824 2.13972 2.00411 2.10666 2.08020 2.09629 2.11144 2.07801 2.09373 1.94207 1.93031 1.94643 1.88255 1.86734 1.89252 1.92765 1.93717 1.94960 1.89372 1.88368 1.86971 2.09786 2.09290 2.09239 1.96332 1.86975 1.86216 1.90587 1.95828 1.90140 1.93879 1.93850 1.87248 1.89999 1.90666 1.90693 -3.06322 -0.93726 1.13814 1.06409 -1.05335 -3.13630 -1.36714 1.77352 1.64444 -1.49809 -1.72210 2.43584 0.40405 1.54460 -0.58064 -2.61243 3.12494 -0.06617 -0.14572 2.94635 3.12524 -0.02327 -0.01539 3.11929 -3.12860 0.02745 0.01202 -3.11512 1.41428 -0.70763 -2.78121 -2.75385 1.40743 -0.66616 -0.69940 -2.82131 1.38829 0.00609 3.13904 -3.12861 0.00434 1.25915 -2.93198 -0.82445 -1.88953 0.20252 2.31005 0.00069 -3.14022 3.12803 -0.01288 3.12078 -1.06129 1.02413 -0.00599 2.09512 -2.10264 -0.14830 1.92509 -2.24820 3.04286 -1.16694 0.94296 0.00613 3.13926 -3.12674 0.00639 -0.00964 3.14041 3.13126 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001294 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.264480e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8077 1.4285 1.4257 1.2339 1.4444 1.4768 1.3554 1.4053 1.4059 1.5191 1.0903 1.0904 1.3982 1.507 1.3988 1.5071 1.0968 1.0985 1.5305 1.3923 1.0846 1.3927 1.0846 1.0944 1.091 1.0932 1.0911 1.0908 1.0941 1.0845 1.0897 1.0859 1.0974 1.0975 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 31 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 10 10 7 8 8 9 18 19 18 19 19 11 13 13 12 14 14 6 20 21 20 21 21 4 16 16 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 10 31 32 31 32 32 33 34 35 34 35 35 112.4081 119.121 122.1169 118.3554 118.4556 119.419 122.1254 114.887 107.9013 107.7742 108.9735 109.0855 108.0142 118.1557 121.0978 120.7453 117.8342 121.731 120.4296 109.3042 110.2439 109.4958 110.6307 108.9522 108.1861 122.511 122.5983 114.8273 120.7026 119.1874 120.1081 120.9767 119.0611 119.9622 111.272 110.5993 111.5247 107.8614 106.9897 108.4325 110.4466 110.9918 111.7045 108.5012 107.9271 107.1265 120.1989 119.9137 119.8856 112.4894 107.1286 106.6923 109.2041 112.1973 108.9427 111.084 111.0678 107.2845 108.8616 109.2446 109.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 -175.5103 -53.7009 65.2103 60.967 -60.3531 -179.6972 -78.3373 101.6086 94.2195 -85.8346 -98.6721 139.5587 23.1465 88.4901 -33.2791 -149.6913 179.0447 -3.7857 -8.3439 168.8257 179.0685 -1.327 -0.8759 178.7287 -179.2595 1.566 0.6844 -178.4902 81.0418 -40.5342 -159.3432 -157.7728 80.6512 -38.1578 -40.0627 -161.6387 79.5524 0.3459 179.8518 -179.2601 0.2458 72.1346 -168.0008 -47.247 -108.2711 11.5936 132.3473 0.0397 -179.9208 179.2255 -0.735 178.7957 -60.8207 58.6654 -0.3578 120.0258 -120.4881 -8.4565 110.3429 -128.767 174.3766 -66.824 54.0661 0.3505 179.8665 -179.1509 0.3652 -0.5499 179.9339 179.4103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0401825740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9428,3.5177,1.3064;2.8269,-1.6454,-.3058;1.1217,2.344,-.3289;.3617,.228,-.508;-.6841,-.7153,-.2695;1.4109,-.1039,-1.4736;-1.6853,-.8584,-1.2377;-.6886,-1.4696,.9084;2.7822,-.3618,-.8844;.2731,1.5061,-.0744;-2.6953,-1.7887,-1.0155;-1.7204,-2.3868,1.0953;-1.6847,-.0247,-2.4836;.3676,-1.3086,1.9597;-2.7124,-2.55,.1422;-.9822,1.8417,.7184;4.039,-1.8862,.3689;1.4961,.7056,-2.1997;1.0877,-.9847,-2.029;3.0407,.4085,-.1484;3.5171,-.2846,-1.697;-3.4783,-1.9082,-1.754;-1.7422,-2.9786,2.0019;-.8768,-.3068,-3.1609;-2.6202,-.1461,-3.0269;-1.5632,1.0377,-2.2662;.1509,-1.9407,2.8193;1.35,-1.5848,1.5808;.4454,-.2822,2.3214;-3.5063,-3.267,.3064;-1.8653,1.7278,.0893;-1.1039,1.1921,1.5826;4.2112,-1.1635,1.1743;4.8989,-1.8474,-.3098;3.9901,-2.883,.8056; 0.000000 6.593025 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3.317248 4.816701 1.093188 5.191814 4.496577 3.113763 6.816514 3.248599 3.265006 5.189609 5.391690 3.588580 5.880112 1.758374 1.771907 0.000000 5.745478 4.010206 5.339131 3.982749 3.438667 4.792591 4.607052 2.147275 4.577103 4.480674 4.806061 2.603246 5.955754 1.091117 3.994173 4.526724 4.330269 5.749963 5.106722 4.292398 5.630043 5.868988 2.331853 6.305029 6.744046 6.139870 0.000000 5.525129 2.363747 4.229556 2.890490 2.869635 3.301111 4.205866 2.153820 2.833576 3.573135 4.830054 3.242548 5.297655 1.090772 4.448251 4.209920 2.813568 4.261909 3.724948 2.593632 3.867660 5.897596 3.464880 5.388669 6.250974 5.435059 1.770778 0.000000 4.104216 3.907746 3.726216 2.892745 2.868391 3.917733 4.196467 2.165217 3.884921 2.961458 4.827187 3.255445 5.275045 1.094146 4.455652 3.033143 4.456625 4.669199 4.538695 3.364934 4.943488 5.889928 3.482559 5.671505 6.168721 5.160541 1.767098 1.757796 0.000000 7.359123 6.265671 7.354783 5.301234 3.856987 6.145672 3.405269 3.408271 6.871167 6.139240 2.149569 2.149603 4.674354 4.671426 1.084458 5.750525 7.245712 6.997431 5.719766 7.234797 7.812086 2.477213 2.474726 5.267776 4.684079 5.411495 4.662801 5.336615 5.345709 0.000000 2.369715 5.856103 3.066707 2.760011 2.826919 4.077428 2.987274 3.648817 5.223306 2.151037 3.902440 4.416047 3.104039 4.328507 4.529399 1.089717 7.030928 4.187365 4.513598 5.116356 6.048204 4.490273 5.271630 3.944275 3.681370 2.400638 5.165371 4.903308 3.879460 5.440877 0.000000 2.361055 5.293665 3.192011 2.715081 2.632906 4.168808 3.434522 2.755881 4.878912 2.185686 4.157373 3.622984 4.180241 2.971874 4.240617 1.085900 6.239057 4.588902 4.744518 4.533842 5.863267 5.020885 4.224867 4.910402 4.896632 3.766976 3.673787 3.726606 2.327500 5.146757 1.770573 0.000000 7.242561 2.088599 5.220227 4.461508 4.927387 4.025190 6.162653 4.548159 2.659514 5.096426 6.919896 5.560823 6.953912 3.575723 6.662682 6.168752 1.097351 4.767906 4.462578 2.402518 3.091327 7.915639 5.701095 6.689903 7.978053 7.075956 3.943690 2.511546 3.959190 7.511791 6.926956 5.934127 0.000000 8.291598 2.088524 5.827889 5.017760 5.576038 4.071556 6.579890 5.515691 2.654592 5.826626 7.392378 6.483472 7.114926 4.920079 7.349703 7.116678 1.097511 4.659096 4.255817 2.948904 2.482713 8.264751 6.773065 6.585475 8.107995 7.330330 5.408836 3.835935 5.398285 8.194801 7.726157 7.069884 1.785330 0.000000 8.377481 2.036170 6.337322 5.019101 5.116977 4.439858 6.111458 4.682569 3.292847 5.996901 6.628505 5.368262 6.969823 4.104392 6.300804 7.028901 1.090653 5.321782 4.441420 3.590120 3.636142 7.531772 5.461912 6.595678 7.885655 7.355201 4.316276 3.117257 4.855602 7.011077 7.599518 6.735393 1.784000 1.784291 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7457,-1.225,-.8268;2.9638,-1.2403,.1605;-1.4126,-2.2776,.6623;-.0527,-.461,.5731;.177,.9001,.148;.938,-1.1168,1.4504;-.0969,1.9396,1.0531;.6649,1.146,-1.1475;1.9204,-2.0286,.7355;-1.2152,-1.1094,.3176;.1463,3.2536,.642;.8903,2.4756,-1.5191;-.6463,1.6512,2.4265;.924,.0264,-2.1226;.6395,3.52,-.6326;-2.2868,-.2603,-.3701;3.8702,-2.0209,-.6151;.3935,-1.6972,2.1956;1.4913,-.3345,1.9706;1.4117,-2.6105,-.0426;2.3499,-2.7306,1.463;-.0614,4.069,1.3263;1.2653,2.6881,-2.5143;.1152,1.2041,3.0729;-.9917,2.5702,2.9025;-1.4825,.9483,2.3845;1.2778,.4246,-3.0748;1.6752,-.6631,-1.7352;.0198,-.5582,-2.3171;.8215,4.5442,-.9389;-2.6194,.5201,.314;-1.921,.2026,-1.2818;3.3547,-2.5089,-1.452;4.3548,-2.7898,0;4.629,-1.3425,-1.0068; 0.4359248 0.3523428 0.2620459 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= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 490 RedAO= T EigKep= 1.10D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.35D-07 NBFU= 488 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= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 1.04989861e+00 2.05123554e+00 5.76616364e-02 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 17 8 8 7 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 -0.002448372 0.010753307 0.005329518 -0.007046724 -0.006804977 0.000443610 0.015198086 0.012854298 -0.005360980 0.001633521 0.003044131 0.001088987 -0.003495296 -0.004066559 0.000645797 0.003296397 -0.002145938 -0.007362944 -0.000522029 0.001257879 -0.002795007 0.001657334 -0.000155601 0.002624662 0.000799372 0.010869281 -0.005136781 -0.008953227 -0.009092150 0.002761876 -0.003621948 -0.000944582 -0.002865195 -0.000486303 -0.002762527 0.003868489 -0.001308270 0.002161965 -0.003810736 0.002883682 -0.000301277 0.003647265 -0.003570329 -0.003206988 0.000773113 -0.004544155 -0.008408115 -0.000396041 0.010039149 -0.004066635 0.006353494 -0.000327817 0.002199632 0.000679898 0.000034156 -0.001072552 0.001359459 -0.001070348 -0.000363093 0.001753652 0.001107531 -0.001247539 -0.000818324 -0.000704008 0.000019360 -0.000940312 0.000211862 -0.000510104 0.001075961 0.001944595 -0.000503942 -0.000508794 -0.001758584 -0.000492643 -0.000664389 0.001041988 0.001546557 0.001188139 -0.000889244 -0.001176529 0.001266987 0.002398955 0.000042185 -0.001939423 0.000001661 0.002125691 -0.000355664 -0.001115163 -0.001140772 0.000173994 0.000711513 0.000528136 -0.000876811 0.000944808 0.000296769 -0.000062372 -0.001417196 0.001851358 0.000952928 0.000442737 0.000422844 -0.002142901 -0.001068336 -0.001510869 0.000048845 0.015198086 0.003840107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1171.90088773029 -1171.90103543928 -0.000147708998 -1171.90103648645 -0.000001047164 -1171.90103690709 -0.000000420645 -1171.90103696488 -0.000000057786 -1171.90103697538 -0.000000010502 -1171.90103697606 -0.000000000677 -1171.90103697611 -0.000000000053 -1171.90103697615 -0.000000000038 -1171.90103697607 0.000000000078 -1171.90103698 10 1.167647344182e+03 -5.531889546095e+03 1.801940855597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 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) PT66614S 2024-09-17T15:20:36.000 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 Cl O O N 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 0.302940 -0.208350 -0.413305 0.467667 -0.604600 -0.087477 0.066700 0.238273 -0.312838 0.232228 -0.189985 -0.245723 -0.588309 -0.612318 -0.237181 -0.797456 -0.256343 0.191965 0.202215 0.164836 0.175012 0.153416 0.152509 0.189872 0.167767 0.176652 0.162395 0.201211 0.181219 0.161606 0.253609 0.256816 0.146782 0.145567 0.162625 -0.00000 -101.54784 -19.13197 -19.10875 -14.35745 -10.29381 -10.23746 -10.21534 -10.21447 -10.20651 -10.20515 -10.19037 -10.19023 -10.17599 -10.17202 -10.17178 -10.16176 -10.15849 -9.46215 -7.22675 -7.21690 -7.21685 -1.05915 -1.03790 -0.95745 -0.86112 -0.85982 -0.78866 -0.77695 -0.75749 -0.71626 -0.69855 -0.68198 -0.66944 -0.62704 -0.61531 -0.58300 -0.55140 -0.52845 -0.50661 -0.49898 -0.48756 -0.47531 -0.47142 -0.46815 -0.45630 -0.43762 -0.42718 -0.42172 -0.41615 -0.40922 -0.40749 -0.40402 -0.40131 -0.39094 -0.37977 -0.37275 -0.36949 -0.35231 -0.34884 -0.34829 -0.33254 -0.31143 -0.30843 -0.28936 -0.26925 -0.26820 -0.25101 -0.24835 -0.02517 -0.01417 -0.00435 0.00279 0.00596 0.01773 0.01885 0.02253 0.03524 0.03576 0.03914 0.04593 0.05026 0.05944 0.06343 0.06587 0.06632 0.06934 0.07371 0.07746 0.08049 0.08425 0.09279 0.09734 0.09893 0.10054 0.10531 0.11031 0.11436 0.11864 0.12372 0.12473 0.13441 0.13886 0.14036 0.14253 0.14735 0.15324 0.15567 0.15645 0.16326 0.16554 0.16858 0.17056 0.17304 0.18221 0.18859 0.18994 0.19256 0.19501 0.19718 0.20047 0.20268 0.20651 0.20983 0.21484 0.21735 0.22061 0.22468 0.22625 0.22985 0.23389 0.23844 0.24107 0.24486 0.24533 0.25341 0.25614 0.25800 0.26355 0.26577 0.27035 0.27268 0.27571 0.28320 0.28593 0.29770 0.30058 0.30306 0.30510 0.30833 0.31443 0.31473 0.32578 0.32933 0.33254 0.34096 0.34593 0.34963 0.35569 0.36227 0.36551 0.37064 0.37391 0.37713 0.39149 0.40490 0.41057 0.41673 0.42764 0.42973 0.45012 0.45621 0.46073 0.46211 0.46634 0.47771 0.48009 0.49235 0.49935 0.50273 0.51220 0.52458 0.53320 0.54117 0.55464 0.55767 0.56667 0.56956 0.57299 0.58306 0.58545 0.58887 0.59906 0.60473 0.60719 0.61464 0.62296 0.62663 0.63936 0.64858 0.64952 0.65807 0.66395 0.67468 0.68552 0.69025 0.69401 0.70524 0.70815 0.70995 0.71573 0.71836 0.72113 0.72740 0.73381 0.73563 0.73900 0.74399 0.75024 0.75301 0.76326 0.77671 0.78320 0.79143 0.80045 0.80656 0.82090 0.82595 0.84178 0.85679 0.87391 0.87793 0.89449 0.90693 0.91107 0.92320 0.93643 0.94678 0.95556 0.96952 0.97246 0.97894 0.99041 0.99860 1.00636 1.01341 1.02377 1.04244 1.05183 1.05435 1.07473 1.07941 1.08510 1.08739 1.12171 1.12663 1.13049 1.14268 1.14695 1.16851 1.19092 1.20798 1.21744 1.23004 1.23436 1.26570 1.27081 1.29311 1.31725 1.33575 1.35772 1.36810 1.37869 1.39033 1.39897 1.40244 1.41921 1.43770 1.45794 1.46886 1.47312 1.48314 1.49630 1.51330 1.52108 1.52311 1.53759 1.54022 1.54547 1.55439 1.56176 1.56468 1.57568 1.58558 1.58952 1.60449 1.61056 1.62104 1.62237 1.63854 1.64377 1.65389 1.65611 1.67088 1.67470 1.68398 1.69438 1.69964 1.70377 1.71608 1.72762 1.73236 1.75797 1.75932 1.76738 1.77325 1.78854 1.80387 1.81494 1.83367 1.84182 1.84500 1.85083 1.87215 1.87537 1.87675 1.89926 1.91199 1.92370 1.92956 1.94809 1.95317 1.96033 1.98573 1.99351 2.02379 2.03531 2.04278 2.05080 2.06343 2.09316 2.09973 2.11432 2.12113 2.14161 2.14849 2.16740 2.18704 2.19644 2.20832 2.21419 2.22660 2.24115 2.24746 2.25587 2.28246 2.29702 2.30952 2.33001 2.33846 2.35937 2.37900 2.40682 2.41535 2.42973 2.43225 2.46248 2.48393 2.49711 2.50047 2.51100 2.51610 2.52538 2.53130 2.54156 2.54716 2.55593 2.56155 2.57030 2.58068 2.58797 2.60953 2.61463 2.63425 2.64491 2.64914 2.67280 2.67332 2.70123 2.71497 2.72318 2.73765 2.74663 2.75048 2.75821 2.76514 2.77953 2.79520 2.80685 2.81582 2.82981 2.84944 2.85338 2.85948 2.87891 2.88695 2.90443 2.92500 2.92627 2.94618 2.97076 2.98651 3.00067 3.00748 3.02224 3.04310 3.04858 3.08869 3.10010 3.13496 3.15956 3.19705 3.21028 3.22104 3.23532 3.25194 3.29371 3.30476 3.32634 3.36468 3.41045 3.42556 3.46163 3.49563 3.58554 3.59798 3.64834 3.68566 3.74444 3.77795 3.79062 3.80442 3.81559 3.82090 3.83369 3.86218 3.87687 3.91053 3.92339 4.01059 4.04030 4.10307 4.11672 4.12129 4.12986 4.13787 4.25748 4.34986 4.36054 4.85736 4.89564 5.00627 5.10567 5.11644 5.24448 5.41377 5.67625 5.77137 9.76720 23.62804 23.80925 23.86940 23.90983 23.92655 23.93074 23.94119 23.95979 24.00291 24.01554 24.08732 24.10268 24.18622 25.87164 25.94217 26.55455 35.61142 49.93481 50.02433 215.76014 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 Cl O O N 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 0.289251 -0.222071 -0.434693 0.453112 -0.623773 -0.147765 0.100780 0.175931 -0.237035 0.246234 -0.205111 -0.145569 -0.580901 -0.659436 -0.222637 -0.786814 -0.262059 0.191903 0.204387 0.169823 0.176960 0.156123 0.154823 0.191256 0.167541 0.172443 0.165173 0.184119 0.184866 0.163689 0.255757 0.260293 0.149516 0.148736 0.165147 -0.00000 1.77129802e+00 1.67287997e+00 1.44263394e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5022 4.2520 0.0367 6.1928 -120.6830 -111.5486 -100.5719 -19.3751 -4.7078 2.9613 -9.7485 -0.6141 10.3627 -19.3751 -4.7078 2.9613 59.6989 34.0209 5.1682 47.1711 -7.4150 -3.6815 11.9611 3.1533 -3.2038 -10.1716 -2903.2770 -2251.8596 -1036.9940 -163.1638 -70.4308 -89.2624 21.2251 -6.5645 -9.5104 -868.9700 -647.9356 -538.8678 10.4602 -8.4771 -11.1965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1171.901037 3.845E-9 4.45E-6 10.7432855,-17.3944576,6.6511721,-2.623336,3.4557721,-5.541773 C01 [X(C13H18Cl1N1O2)] -0.3823801 -2.3754629 -0.383658 -0.000006089 -0.000007463 -0.000006955 0.000003303 0.000000820 0.000006679 0.000001434 0.000007257 -0.000000723 0.000000828 0.000006427 0.000004362 0.000000293 -0.000000776 -0.000001608 0.000004782 0.000000269 -0.000002924 0.000004860 -0.000001370 -0.000000904 -0.000002572 0.000000137 -0.000001916 -0.000000047 0.000002878 0.000006374 -0.000005347 -0.000014996 -0.000000249 0.000000907 -0.000004576 -0.000004053 -0.000000279 0.000000392 -0.000002951 0.000001966 -0.000000602 -0.000010578 -0.000002884 -0.000000265 0.000003173 -0.000000328 -0.000000793 -0.000007860 -0.000001738 0.000010794 0.000000569 -0.000002148 0.000002930 0.000006551 0.000002125 -0.000000537 0.000002738 0.000004046 -0.000000688 0.000002921 -0.000001284 0.000001608 0.000004832 0.000002843 0.000002171 0.000007147 0.000004893 -0.000002777 -0.000007620 -0.000003886 -0.000000443 -0.000002470 0.000005911 -0.000001950 -0.000001848 0.000006501 -0.000003706 -0.000005052 0.000003268 -0.000001768 -0.000001058 -0.000006404 0.000002498 -0.000000093 -0.000004268 0.000002811 0.000001831 -0.000003925 0.000000248 0.000001322 0.000001438 -0.000002503 -0.000005287 -0.000001514 -0.000003203 -0.000008127 -0.000006930 -0.000001234 -0.000004988 -0.000002058 0.000002626 0.000008999 0.000001297 0.000003336 0.000010967 0.000001003 0.000002446 0.000008802 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1106,3.5718,1.3584;2.6933,-1.7497,-.4317;1.0856,2.4787,-.3;.3518,.3435,-.5445;-.6459,-.6663,-.2776;1.4586,.0328,-1.4716;-1.6519,-.883,-1.2346;-.5836,-1.3989,.9207;2.7602,-.3712,-.8006;.2297,1.6148,-.0909;-2.6029,-1.8756,-.9788;-1.5572,-2.3795,1.1382;-1.7132,-.0647,-2.4985;.4797,-1.1362,1.956;-2.5544,-2.6207,.1963;-1.0811,1.9129,.6408;3.8432,-2.1738,.2965;1.6365,.9141,-2.0885;1.1286,-.7752,-2.1251;2.948,.2496,.0839;3.5876,-.2205,-1.5072;-3.3882,-2.0553,-1.705;-1.5287,-2.9556,2.0566;-.9096,-.3394,-3.1888;-2.6632,-.2214,-3.0116;-1.6046,1.0031,-2.2907;.3432,-1.7918,2.8174;1.4756,-1.3071,1.5454;.451,-.1019,2.312;-3.2999,-3.386,.3826;-1.9078,1.8546,-.0667;-1.2638,1.2177,1.4547;3.9491,-1.6087,1.2312;4.7562,-2.0481,-.2995;3.708,-3.2308,.5289; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization dimethachlor CONF89 water EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1106,3.5718,1.3584;2.6933,-1.7497,-.4317;1.0856,2.4787,-.3;.3518,.3435,-.5445;-.6459,-.6663,-.2776;1.4586,.0328,-1.4716;-1.6519,-.883,-1.2346;-.5836,-1.3989,.9207;2.7602,-.3712,-.8006;.2297,1.6148,-.0909;-2.6029,-1.8756,-.9788;-1.5572,-2.3795,1.1382;-1.7132,-.0647,-2.4985;.4797,-1.1362,1.956;-2.5544,-2.6207,.1963;-1.0811,1.9129,.6408;3.8432,-2.1738,.2965;1.6365,.9141,-2.0885;1.1286,-.7752,-2.1251;2.948,.2496,.0839;3.5876,-.2205,-1.5072;-3.3882,-2.0553,-1.705;-1.5287,-2.9556,2.0566;-.9096,-.3394,-3.1888;-2.6632,-.2214,-3.0116;-1.6046,1.0031,-2.2907;.3432,-1.7918,2.8174;1.4756,-1.3071,1.5454;.451,-.1019,2.312;-3.2999,-3.386,.3826;-1.9078,1.8546,-.0667;-1.2638,1.2177,1.4547;3.9491,-1.6087,1.2312;4.7562,-2.0481,-.2995;3.708,-3.2308,.5289; Optimization dimethachlor CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 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 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 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 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: "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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8077 1.4285 1.4257 1.2339 1.4444 1.4768 1.3554 1.4053 1.4059 1.5191 1.0903 1.0904 1.3982 1.507 1.3988 1.5071 1.0968 1.0985 1.5305 1.3923 1.0846 1.3927 1.0846 1.0944 1.091 1.0932 1.0911 1.0908 1.0941 1.0845 1.0897 1.0859 1.0974 1.0975 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 31 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 10 10 7 8 8 9 18 19 18 19 19 11 13 13 12 14 14 6 20 21 20 21 21 4 16 16 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 10 31 32 31 32 32 33 34 35 34 35 35 112.4081 119.121 122.1169 118.3554 118.4556 119.419 122.1254 114.887 107.9013 107.7742 108.9735 109.0855 108.0142 118.1557 121.0978 120.7453 117.8342 121.731 120.4296 109.3042 110.2439 109.4958 110.6307 108.9522 108.1861 122.511 122.5983 114.8273 120.7026 119.1874 120.1081 120.9767 119.0611 119.9622 111.272 110.5993 111.5247 107.8614 106.9897 108.4325 110.4466 110.9918 111.7045 108.5012 107.9271 107.1265 120.1989 119.9137 119.8856 112.4894 107.1286 106.6923 109.2041 112.1973 108.9427 111.084 111.0678 107.2845 108.8616 109.2446 109.2591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 23 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 30 -175.5103 -53.7009 65.2103 60.967 -60.3531 -179.6972 -78.3373 101.6086 94.2195 -85.8346 -98.6721 139.5587 23.1465 88.4901 -33.2791 -149.6913 179.0447 -3.7857 -8.3439 168.8257 179.0685 -1.327 -0.8759 178.7287 -179.2595 1.566 0.6844 -178.4902 81.0418 -40.5342 -159.3432 -157.7728 80.6512 -38.1578 -40.0627 -161.6387 79.5524 0.3459 179.8518 -179.2601 0.2458 72.1346 -168.0008 -47.247 -108.2711 11.5936 132.3473 0.0397 -179.9208 179.2255 -0.735 178.7957 -60.8207 58.6654 -0.3578 120.0258 -120.4881 -8.4565 110.3429 -128.767 174.3766 -66.824 54.0661 0.3505 179.8665 -179.1509 0.3652 -0.5499 179.9339 179.4103 -0.1059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00096 0.00206 0.00278 0.00513 0.00603 0.00849 0.01032 0.01471 0.01705 0.01912 0.01971 0.02124 0.02408 0.02452 0.02715 0.02801 0.03459 0.04110 0.04366 0.04712 0.04796 0.05478 0.05556 0.05590 0.05766 0.05806 0.06889 0.07503 0.08457 0.08564 0.08700 0.10092 0.11080 0.11155 0.12056 0.12144 0.12201 0.12315 0.12432 0.12729 0.12989 0.13842 0.14169 0.14854 0.15147 0.15899 0.17816 0.18006 0.18432 0.18613 0.18918 0.19244 0.19345 0.20132 0.20250 0.21323 0.22021 0.22270 0.23582 0.23980 0.24314 0.24760 0.28514 0.28836 0.30534 0.31135 0.31310 0.31879 0.32045 0.32229 0.32792 0.33067 0.33303 0.33548 0.33807 0.33896 0.33973 0.34331 0.34381 0.34543 0.34684 0.35145 0.35419 0.35517 0.35611 0.35699 0.35873 0.36760 0.38738 0.39889 0.43365 0.44035 0.45751 0.47643 0.50590 0.53598 0.57538 0.73566 Angle between quadratic step and forces= 77.79 degrees. 1 2 0.00018786 0.00000003 0.00000003 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 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 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 3.41604 2.69949 2.69410 2.33178 2.72946 2.79074 2.56134 2.65557 2.65683 2.87061 2.06042 2.06049 2.64221 2.84782 2.64341 2.84801 2.07260 2.07580 2.89215 2.63114 2.04953 2.63184 2.04954 2.06808 2.06176 2.06583 2.06191 2.06126 2.06764 2.04933 2.05927 2.05205 2.07369 2.07399 2.06104 1.96189 2.07905 2.13134 2.06569 2.06744 2.08426 2.13149 2.00516 1.88323 1.88101 1.90195 1.90390 1.88520 2.06221 2.11355 2.10740 2.05660 2.12461 2.10189 1.90772 1.92412 1.91106 1.93087 1.90157 1.88820 2.13822 2.13974 2.00411 2.10666 2.08021 2.09628 2.11144 2.07801 2.09374 1.94206 1.93032 1.94647 1.88254 1.86732 1.89250 1.92766 1.93717 1.94961 1.89370 1.88368 1.86971 2.09787 2.09289 2.09240 1.96331 1.86975 1.86213 1.90597 1.95821 1.90141 1.93878 1.93850 1.87247 1.89999 1.90668 1.90693 -3.06323 -0.93726 1.13813 1.06407 -1.05336 -3.13631 -1.36724 1.77341 1.64444 -1.49810 -1.72215 2.43576 0.40398 1.54444 -0.58083 -2.61261 3.12492 -0.06607 -0.14563 2.94656 3.12533 -0.02316 -0.01529 3.11940 -3.12867 0.02733 0.01194 -3.11524 1.41445 -0.70746 -2.78106 -2.75366 1.40763 -0.66598 -0.69923 -2.82113 1.38845 0.00604 3.13901 -3.12868 0.00429 1.25899 -2.93217 -0.82462 -1.88969 0.20235 2.30990 0.00069 -3.14021 3.12808 -0.01283 3.12057 -1.06152 1.02390 -0.00625 2.09485 -2.10291 -0.14759 1.92585 -2.24741 3.04345 -1.16630 0.94363 0.00612 3.13926 -3.12677 0.00637 -0.00960 3.14044 3.13130 -0.00185 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00008 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00009 0.00008 0.00008 0.00013 0.00012 0.00012 0.00003 0.00004 0.00003 0.00004 -0.00015 -0.00016 -0.00017 -0.00015 -0.00016 -0.00016 -0.00002 -0.00012 -0.00003 -0.00012 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 0.00003 0.00002 0.00004 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00008 0.00008 0.00008 0.00002 0.00002 0.00005 0.00005 -0.00020 -0.00018 -0.00020 -0.00023 -0.00021 -0.00023 0.00001 0.00001 -0.00002 -0.00002 0.00026 0.00028 0.00027 0.00028 0.00031 0.00030 -0.00036 -0.00038 -0.00044 -0.00027 -0.00029 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00008 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00009 0.00008 0.00008 0.00013 0.00012 0.00012 0.00003 0.00004 0.00003 0.00004 -0.00015 -0.00016 -0.00017 -0.00015 -0.00016 -0.00016 -0.00002 -0.00012 -0.00003 -0.00012 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 0.00003 0.00002 0.00004 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00008 0.00008 0.00008 0.00002 0.00002 0.00005 0.00005 -0.00020 -0.00018 -0.00020 -0.00023 -0.00021 -0.00023 0.00001 0.00001 -0.00002 -0.00002 0.00026 0.00028 0.00027 0.00028 0.00031 0.00030 -0.00036 -0.00038 -0.00044 -0.00027 -0.00029 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 3.41599 2.69950 2.69409 2.33180 2.72946 2.79076 2.56132 2.65557 2.65682 2.87061 2.06042 2.06049 2.64222 2.84783 2.64340 2.84801 2.07260 2.07580 2.89214 2.63113 2.04952 2.63184 2.04954 2.06807 2.06175 2.06583 2.06191 2.06126 2.06764 2.04933 2.05928 2.05205 2.07369 2.07399 2.06104 1.96190 2.07905 2.13134 2.06569 2.06745 2.08424 2.13149 2.00514 1.88323 1.88100 1.90197 1.90390 1.88521 2.06221 2.11356 2.10740 2.05660 2.12460 2.10190 1.90771 1.92412 1.91106 1.93087 1.90159 1.88820 2.13822 2.13972 2.00413 2.10666 2.08021 2.09629 2.11144 2.07801 2.09373 1.94208 1.93031 1.94644 1.88255 1.86733 1.89251 1.92766 1.93717 1.94960 1.89372 1.88368 1.86971 2.09787 2.09290 2.09239 1.96333 1.86976 1.86216 1.90589 1.95825 1.90139 1.93879 1.93850 1.87247 1.89999 1.90667 1.90693 -3.06315 -0.93718 1.13821 1.06420 -1.05324 -3.13618 -1.36722 1.77344 1.64447 -1.49806 -1.72230 2.43560 0.40382 1.54430 -0.58099 -2.61277 3.12490 -0.06619 -0.14565 2.94645 3.12532 -0.02321 -0.01532 3.11934 -3.12866 0.02736 0.01196 -3.11520 1.41449 -0.70740 -2.78101 -2.75361 1.40768 -0.66593 -0.69915 -2.82105 1.38853 0.00606 3.13903 -3.12863 0.00434 1.25879 -2.93234 -0.82481 -1.88992 0.20214 2.30967 0.00070 -3.14020 3.12806 -0.01285 3.12083 -1.06124 1.02418 -0.00596 2.09515 -2.10262 -0.14796 1.92547 -2.24785 3.04318 -1.16659 0.94328 0.00612 3.13926 -3.12677 0.00638 -0.00961 3.14042 3.13128 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000718 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.092226e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8077 1.4285 1.4257 1.2339 1.4444 1.4768 1.3554 1.4053 1.4059 1.5191 1.0903 1.0904 1.3982 1.507 1.3988 1.5071 1.0968 1.0985 1.5305 1.3923 1.0846 1.3927 1.0846 1.0944 1.091 1.0932 1.0911 1.0908 1.0941 1.0845 1.0897 1.0859 1.0974 1.0975 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 31 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 10 10 7 8 8 9 18 19 18 19 19 11 13 13 12 14 14 6 20 21 20 21 21 4 16 16 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 10 31 32 31 32 32 33 34 35 34 35 35 112.4081 119.121 122.1169 118.3554 118.4556 119.419 122.1254 114.887 107.9013 107.7742 108.9735 109.0855 108.0142 118.1557 121.0978 120.7453 117.8342 121.731 120.4296 109.3042 110.2439 109.4958 110.6307 108.9522 108.1861 122.511 122.5983 114.8273 120.7026 119.1874 120.1081 120.9767 119.0611 119.9622 111.272 110.5993 111.5247 107.8614 106.9897 108.4325 110.4466 110.9918 111.7045 108.5012 107.9271 107.1265 120.1989 119.9137 119.8856 112.4894 107.1286 106.6923 109.2041 112.1973 108.9427 111.084 111.0678 107.2845 108.8616 109.2446 109.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 -175.5103 -53.7009 65.2103 60.967 -60.3531 -179.6972 -78.3373 101.6086 94.2195 -85.8346 -98.6721 139.5587 23.1465 88.4901 -33.2791 -149.6913 179.0447 -3.7857 -8.3439 168.8257 179.0685 -1.327 -0.8759 178.7287 -179.2595 1.566 0.6844 -178.4902 81.0418 -40.5342 -159.3432 -157.7728 80.6512 -38.1578 -40.0627 -161.6387 79.5524 0.3459 179.8518 -179.2601 0.2458 72.1346 -168.0008 -47.247 -108.2711 11.5936 132.3473 0.0397 -179.9208 179.2255 -0.735 178.7957 -60.8207 58.6654 -0.3578 120.0258 -120.4881 -8.4565 110.3429 -128.767 174.3766 -66.824 54.0661 0.3505 179.8665 -179.1509 0.3652 -0.5499 179.9339 179.4103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 507 A 490 A 490 773 507 68 68 1390.4290363102 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406536094 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.781749 0.000000 2.961167 4.525564 0.000000 4.022701 3.142689 2.271002 0.000000 4.566607 3.513938 3.590168 1.444368 0.000000 5.209050 2.404771 2.737521 1.476798 2.518579 0.000000 5.182887 4.502933 4.434924 2.448512 1.405268 3.251194 0.000000 5.017754 3.562266 4.394548 2.461251 1.405932 3.455905 2.460221 0.000000 5.932238 1.428511 3.343137 2.525198 3.458607 1.519062 4.462827 3.898656 0.000000 2.779670 4.183949 1.233924 1.355402 2.450496 2.432978 3.329812 3.281391 3.294160 0.000000 6.112611 5.325888 5.746793 3.720623 2.405004 4.514503 1.398199 2.813050 5.572944 4.582028 0.000000 5.972090 4.574706 5.714389 3.726937 2.402062 4.660995 2.806781 1.398831 5.141164 4.545104 2.414335 0.000000 5.335084 5.150548 4.374421 2.872068 2.536424 3.335349 1.506999 3.840233 4.794599 3.520241 2.525943 4.313686 0.000000 5.005132 3.313240 4.303921 2.908332 2.544950 3.751406 3.845441 1.507100 3.658481 3.438082 4.319996 2.522613 5.079325 0.000000 6.463972 5.356448 6.284905 4.216788 2.772530 5.091898 2.425187 2.429354 5.856528 5.076776 1.392338 1.392708 3.808307 3.808679 0.000000 1.807690 5.367563 2.428926 2.433398 2.772209 3.800926 3.414717 3.360713 4.695753 1.530459 4.392276 4.347271 3.763751 3.669170 4.787741 0.000000 7.660267 1.425655 5.441092 4.385648 4.770160 3.698846 5.848638 4.537208 2.371880 5.249901 6.577844 5.469485 6.567673 3.891512 6.413992 6.408466 0.000000 5.146915 3.310166 2.439272 2.087972 3.314486 1.090328 3.843444 4.396987 2.138546 2.541722 5.194776 5.608734 3.513733 4.679667 5.939561 3.978890 4.482492 0.000000 6.003783 2.503051 3.731043 2.086368 2.563945 1.090363 2.921609 3.549244 2.140002 3.264709 4.055708 4.520583 2.952997 4.148064 4.728548 4.445101 3.897325 1.764376 0.000000 5.397510 2.080337 2.929889 2.672781 3.726307 2.164375 4.917305 3.986179 1.096774 3.046869 6.038047 5.321672 5.337964 3.393779 6.207059 4.394296 2.592229 2.623069 3.039700 0.000000 6.683290 2.072355 3.873358 3.422749 4.430930 2.144309 5.288265 4.968075 1.098467 4.080454 6.429692 6.174779 5.394969 4.742482 6.810813 5.564352 2.670921 2.330709 2.595429 1.778081 0.000000 6.799753 6.220881 6.522740 4.592200 3.389255 5.282648 2.147154 3.897578 6.438698 5.400396 1.084562 3.397205 2.719919 5.404455 2.151718 5.154858 7.504230 5.849062 4.713444 6.975648 7.215786 0.000000 6.578021 5.046903 6.474562 4.602847 3.386592 5.504788 3.891324 2.146364 5.765162 5.347238 3.396187 1.084567 5.398193 2.711876 2.150508 5.089989 5.706720 6.494171 5.413083 5.848585 6.808656 4.291563 0.000000 6.001258 4.750922 4.501980 3.008228 2.941291 2.948886 2.159949 4.256358 4.378593 3.835874 3.179738 4.827345 1.094379 5.388283 4.400955 4.446137 6.172650 3.043770 2.340037 5.092946 4.802826 3.359935 5.894174 0.000000 5.991322 6.138718 5.356956 3.936458 3.426677 4.407484 2.149036 4.601577 5.858713 4.502327 2.621456 4.806329 1.091035 5.949082 4.007410 4.516461 7.555745 4.541894 3.933278 6.425659 6.429337 2.365597 5.869358 1.766483 0.000000 4.489811 5.431886 3.657548 2.704000 2.785363 3.315986 2.162175 4.138255 4.812543 2.928801 3.317248 4.816701 1.093188 5.191814 4.496577 3.113763 6.816514 3.248599 3.265006 5.189609 5.391690 3.588580 5.880112 1.758374 1.771907 0.000000 5.745478 4.010206 5.339131 3.982749 3.438667 4.792591 4.607052 2.147275 4.577103 4.480674 4.806061 2.603246 5.955754 1.091117 3.994173 4.526724 4.330269 5.749963 5.106722 4.292398 5.630043 5.868988 2.331853 6.305029 6.744046 6.139870 0.000000 5.525129 2.363747 4.229556 2.890490 2.869635 3.301111 4.205866 2.153820 2.833576 3.573135 4.830054 3.242548 5.297655 1.090772 4.448251 4.209920 2.813568 4.261909 3.724948 2.593632 3.867660 5.897596 3.464880 5.388669 6.250974 5.435059 1.770778 0.000000 4.104216 3.907746 3.726216 2.892745 2.868391 3.917733 4.196467 2.165217 3.884921 2.961458 4.827187 3.255445 5.275045 1.094146 4.455652 3.033143 4.456625 4.669199 4.538695 3.364934 4.943488 5.889928 3.482559 5.671505 6.168721 5.160541 1.767098 1.757796 0.000000 7.359123 6.265671 7.354783 5.301234 3.856987 6.145672 3.405269 3.408271 6.871167 6.139240 2.149569 2.149603 4.674354 4.671426 1.084458 5.750525 7.245712 6.997431 5.719766 7.234797 7.812086 2.477213 2.474726 5.267776 4.684079 5.411495 4.662801 5.336615 5.345709 0.000000 2.369715 5.856103 3.066707 2.760011 2.826919 4.077428 2.987274 3.648817 5.223306 2.151037 3.902440 4.416047 3.104039 4.328507 4.529399 1.089717 7.030928 4.187365 4.513598 5.116356 6.048204 4.490273 5.271630 3.944275 3.681370 2.400638 5.165371 4.903308 3.879460 5.440877 0.000000 2.361055 5.293665 3.192011 2.715081 2.632906 4.168808 3.434522 2.755881 4.878912 2.185686 4.157373 3.622984 4.180241 2.971874 4.240617 1.085900 6.239057 4.588902 4.744518 4.533842 5.863267 5.020885 4.224867 4.910402 4.896632 3.766976 3.673787 3.726606 2.327500 5.146757 1.770573 0.000000 7.242561 2.088599 5.220227 4.461508 4.927387 4.025190 6.162653 4.548159 2.659514 5.096426 6.919896 5.560823 6.953912 3.575723 6.662682 6.168752 1.097351 4.767906 4.462578 2.402518 3.091327 7.915639 5.701095 6.689903 7.978053 7.075956 3.943690 2.511546 3.959190 7.511791 6.926956 5.934127 0.000000 8.291598 2.088524 5.827889 5.017760 5.576038 4.071556 6.579890 5.515691 2.654592 5.826626 7.392378 6.483472 7.114926 4.920079 7.349703 7.116678 1.097511 4.659096 4.255817 2.948904 2.482713 8.264751 6.773065 6.585475 8.107995 7.330330 5.408836 3.835935 5.398285 8.194801 7.726157 7.069884 1.785330 0.000000 8.377481 2.036170 6.337322 5.019101 5.116977 4.439858 6.111458 4.682569 3.292847 5.996901 6.628505 5.368262 6.969823 4.104392 6.300804 7.028901 1.090653 5.321782 4.441420 3.590120 3.636142 7.531772 5.461912 6.595678 7.885655 7.355201 4.316276 3.117257 4.855602 7.011077 7.599518 6.735393 1.784000 1.784291 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7457,-1.225,-.8268;2.9638,-1.2403,.1605;-1.4126,-2.2776,.6623;-.0527,-.461,.5731;.177,.9001,.148;.938,-1.1168,1.4504;-.0969,1.9396,1.0531;.6649,1.146,-1.1475;1.9204,-2.0286,.7355;-1.2152,-1.1094,.3176;.1463,3.2536,.642;.8903,2.4756,-1.5191;-.6463,1.6512,2.4265;.924,.0264,-2.1226;.6395,3.52,-.6326;-2.2868,-.2603,-.3701;3.8702,-2.0209,-.6151;.3935,-1.6972,2.1956;1.4913,-.3345,1.9706;1.4117,-2.6105,-.0426;2.3499,-2.7306,1.463;-.0614,4.069,1.3263;1.2653,2.6881,-2.5143;.1152,1.2041,3.0729;-.9917,2.5702,2.9025;-1.4825,.9483,2.3845;1.2778,.4246,-3.0748;1.6752,-.6631,-1.7352;.0198,-.5582,-2.3171;.8215,4.5442,-.9389;-2.6194,.5201,.314;-1.921,.2026,-1.2818;3.3547,-2.5089,-1.452;4.3548,-2.7898,0;4.629,-1.3425,-1.0068; 0.4359248 0.3523428 0.2620459 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= 490 RedAO= T EigKep= 1.10D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.35D-07 NBFU= 488 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= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90103697606 -1171.90103698 1 1.167647345491e+03 -5.531889544552e+03 1.801940852745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10816 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7301070703. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 120295 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 1.86D+02 6.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 2.71D+01 8.70D-01. 105 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 1.96D-01 4.37D-02. 105 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 9.05D-04 3.70D-03. 105 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 2.97D-06 1.86D-04. 90 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 5.67D-09 6.52D-06. 27 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 5.97D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.86D-14 1.00D-09 XBig12= 7.39D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 645 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.424 19.360 288.351 -16.928 -1.459 254.275 230.967 22.230 294.979 -17.863 -0.865 259.867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20184.500S 2024-09-17T16:03:00.000 -101.54784 -19.13197 -19.10875 -14.35745 -10.29381 -10.23746 -10.21534 -10.21447 -10.20651 -10.20515 -10.19037 -10.19023 -10.17599 -10.17202 -10.17178 -10.16176 -10.15849 -9.46215 -7.22675 -7.21690 -7.21685 -1.05915 -1.03790 -0.95745 -0.86112 -0.85982 -0.78866 -0.77695 -0.75749 -0.71626 -0.69855 -0.68198 -0.66944 -0.62704 -0.61531 -0.58300 -0.55140 -0.52845 -0.50661 -0.49898 -0.48756 -0.47531 -0.47142 -0.46815 -0.45630 -0.43762 -0.42718 -0.42172 -0.41615 -0.40922 -0.40749 -0.40402 -0.40131 -0.39094 -0.37977 -0.37275 -0.36949 -0.35231 -0.34884 -0.34829 -0.33254 -0.31143 -0.30843 -0.28936 -0.26925 -0.26820 -0.25101 -0.24835 -0.02517 -0.01417 -0.00435 0.00279 0.00596 0.01773 0.01885 0.02253 0.03524 0.03576 0.03914 0.04593 0.05026 0.05944 0.06343 0.06587 0.06632 0.06934 0.07371 0.07746 0.08049 0.08425 0.09279 0.09734 0.09893 0.10054 0.10531 0.11031 0.11436 0.11864 0.12372 0.12473 0.13441 0.13886 0.14036 0.14253 0.14735 0.15324 0.15567 0.15645 0.16326 0.16554 0.16858 0.17056 0.17304 0.18221 0.18859 0.18994 0.19256 0.19501 0.19718 0.20047 0.20268 0.20651 0.20983 0.21484 0.21735 0.22061 0.22468 0.22625 0.22985 0.23389 0.23844 0.24107 0.24486 0.24533 0.25341 0.25614 0.25800 0.26355 0.26577 0.27035 0.27268 0.27571 0.28320 0.28593 0.29770 0.30058 0.30306 0.30510 0.30833 0.31443 0.31473 0.32578 0.32933 0.33254 0.34096 0.34593 0.34963 0.35569 0.36227 0.36551 0.37064 0.37391 0.37713 0.39149 0.40490 0.41057 0.41673 0.42764 0.42973 0.45012 0.45621 0.46073 0.46211 0.46634 0.47771 0.48009 0.49235 0.49935 0.50273 0.51220 0.52458 0.53320 0.54117 0.55464 0.55767 0.56667 0.56956 0.57299 0.58306 0.58545 0.58887 0.59906 0.60473 0.60719 0.61464 0.62296 0.62663 0.63936 0.64858 0.64952 0.65807 0.66395 0.67468 0.68552 0.69025 0.69401 0.70524 0.70815 0.70995 0.71573 0.71836 0.72113 0.72740 0.73381 0.73563 0.73900 0.74399 0.75024 0.75301 0.76326 0.77671 0.78320 0.79143 0.80045 0.80656 0.82090 0.82595 0.84178 0.85679 0.87391 0.87793 0.89449 0.90693 0.91107 0.92320 0.93643 0.94678 0.95556 0.96952 0.97246 0.97894 0.99041 0.99860 1.00636 1.01341 1.02377 1.04244 1.05183 1.05435 1.07473 1.07941 1.08510 1.08739 1.12171 1.12663 1.13049 1.14268 1.14695 1.16851 1.19092 1.20798 1.21744 1.23004 1.23436 1.26570 1.27081 1.29311 1.31725 1.33575 1.35772 1.36810 1.37869 1.39033 1.39897 1.40244 1.41921 1.43770 1.45794 1.46886 1.47312 1.48314 1.49630 1.51330 1.52108 1.52311 1.53759 1.54022 1.54547 1.55439 1.56176 1.56468 1.57568 1.58558 1.58952 1.60449 1.61056 1.62104 1.62237 1.63854 1.64377 1.65389 1.65611 1.67088 1.67470 1.68398 1.69438 1.69964 1.70377 1.71608 1.72762 1.73236 1.75797 1.75932 1.76738 1.77325 1.78854 1.80387 1.81494 1.83367 1.84182 1.84500 1.85083 1.87215 1.87537 1.87675 1.89926 1.91199 1.92370 1.92956 1.94809 1.95317 1.96033 1.98573 1.99351 2.02379 2.03531 2.04278 2.05080 2.06343 2.09316 2.09972 2.11432 2.12113 2.14161 2.14849 2.16740 2.18704 2.19644 2.20832 2.21419 2.22660 2.24115 2.24746 2.25587 2.28246 2.29702 2.30952 2.33001 2.33846 2.35937 2.37900 2.40682 2.41535 2.42973 2.43225 2.46248 2.48393 2.49711 2.50047 2.51100 2.51610 2.52538 2.53130 2.54156 2.54716 2.55593 2.56155 2.57030 2.58068 2.58797 2.60953 2.61463 2.63425 2.64491 2.64914 2.67280 2.67332 2.70123 2.71497 2.72318 2.73765 2.74663 2.75048 2.75821 2.76514 2.77953 2.79520 2.80685 2.81582 2.82981 2.84944 2.85338 2.85948 2.87891 2.88695 2.90443 2.92500 2.92627 2.94618 2.97076 2.98651 3.00067 3.00748 3.02224 3.04310 3.04858 3.08869 3.10010 3.13496 3.15956 3.19705 3.21028 3.22104 3.23532 3.25194 3.29371 3.30476 3.32634 3.36468 3.41045 3.42556 3.46163 3.49563 3.58554 3.59798 3.64834 3.68566 3.74444 3.77795 3.79062 3.80442 3.81559 3.82090 3.83369 3.86218 3.87687 3.91053 3.92339 4.01059 4.04030 4.10307 4.11672 4.12129 4.12986 4.13787 4.25748 4.34986 4.36054 4.85736 4.89564 5.00627 5.10567 5.11644 5.24448 5.41377 5.67625 5.77137 9.76720 23.62804 23.80925 23.86940 23.90983 23.92655 23.93074 23.94119 23.95979 24.00291 24.01554 24.08732 24.10268 24.18622 25.87164 25.94217 26.55455 35.61142 49.93481 50.02433 215.76014 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 Cl O O N 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 0.289251 -0.222071 -0.434693 0.453112 -0.623773 -0.147765 0.100780 0.175931 -0.237035 0.246234 -0.205111 -0.145569 -0.580901 -0.659436 -0.222637 -0.786813 -0.262059 0.191903 0.204387 0.169823 0.176960 0.156123 0.154823 0.191256 0.167541 0.172443 0.165173 0.184119 0.184866 0.163689 0.255757 0.260293 0.149516 0.148736 0.165147 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 Cl O O N C C C C C C C C C C C C C 0.289251 -0.222071 -0.434693 0.453112 -0.623773 0.248525 0.100780 0.175931 0.109747 0.246234 -0.048988 0.009254 -0.049661 -0.125277 -0.058948 -0.270764 0.201340 -0.00000 1.77129796e+00 1.67288028e+00 1.44263600e-02 2.32424306e+02 1.93598766e+01 2.88350511e+02 -1.69281189e+01 -1.45871658e+00 2.54275391e+02 -15.7230 -8.4192 -0.0012 0.0007 0.0018 8.5917 26.1041 40.6945 63.9585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4419 38.6363 63.9368 80.4835 87.9885 100.9393 119.1222 132.5075 137.1545 162.3805 191.6332 203.4386 228.0205 241.0131 256.3913 265.0458 300.0541 310.1552 367.9988 385.2173 419.9652 461.5066 495.4175 526.3447 536.1930 557.0141 581.7422 584.3093 625.2745 696.3362 756.1085 769.2199 782.8468 785.8531 827.0580 909.7592 934.3052 936.9796 946.4560 961.4507 997.6769 1020.4809 1034.7606 1057.9975 1062.0513 1070.6804 1075.9637 1088.7684 1116.2633 1128.1375 1175.7087 1189.1951 1209.4810 1240.8602 1247.2199 1271.5652 1279.3347 1283.0043 1303.5286 1313.1474 1358.6698 1393.4924 1412.2199 1418.2801 1419.3952 1438.1527 1439.3117 1456.9049 1465.5177 1470.6439 1472.9309 1474.4321 1482.0185 1488.2629 1496.8867 1500.8196 1502.0603 1504.7261 1619.4022 1622.2838 1640.2103 2986.9137 2994.4051 3032.0148 3034.1990 3041.4267 3042.5672 3078.1847 3083.4801 3099.7409 3105.5313 3113.3907 3116.5028 3128.1958 3128.8464 3164.2826 3172.5853 3173.7615 3187.0339 4.3280 4.4036 4.7780 2.3317 3.6849 3.0481 1.5158 1.6598 1.5831 2.9419 3.0814 3.3150 1.8005 3.4246 2.7645 2.8555 2.7109 4.6129 3.0636 3.2439 4.5718 3.7024 3.2595 2.9115 3.0485 4.0384 4.8513 3.4936 3.1795 4.6476 6.0685 3.8414 2.3741 1.8288 2.6813 1.3192 2.5093 2.3842 3.2412 3.0082 1.3250 1.5580 3.0551 1.6741 1.7164 2.2893 1.7933 2.7329 2.6900 2.0019 1.2829 1.2010 1.5537 1.0991 2.3238 1.6446 1.7349 2.2594 1.4680 5.5689 1.3891 1.3285 1.2544 1.2554 1.5628 1.1259 1.4049 1.7727 1.2005 1.1554 1.0446 1.1620 1.1232 1.0606 1.1834 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1171.901037 1.974E-9 4.45E-6 0.2909612 0.3090104 -1171.5920265 -1171.5910824 -1171.6571446 10.7432871,-17.394458,6.6511709,-2.6233346,3.4557723,-5.5417732 C01 [X(C13H18Cl1N1O2)] -0.3823804 -2.3754631 -0.3836581 -0.1713789 0.0548688 -0.0062247 0.0613179 -0.7216294 -0.2274395 0.0109116 -0.2424866 -0.3038715 -1.0622834 0.2175722 -0.2012171 0.3074646 -1.2114074 0.3065921 -0.2215792 0.2558351 -0.8728887 -1.3434941 -0.9583095 0.1424895 -0.5351466 -1.8124213 -0.0568593 0.2423695 0.1650486 -0.6382233 -0.8197058 0.1269764 0.1510563 -0.2420726 -1.7367499 -0.2016283 0.1450967 -0.3987784 -0.6349157 0.4107727 0.5783259 -0.0373341 0.4745135 0.436792 -0.1260037 -0.0868586 -0.220075 -0.0424235 0.6435024 -0.1647374 -0.2603022 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1106,3.5718,1.3584;2.6933,-1.7497,-.4317;1.0856,2.4787,-.3;.3518,.3435,-.5445;-.6459,-.6663,-.2776;1.4586,.0328,-1.4716;-1.6519,-.883,-1.2346;-.5836,-1.3989,.9207;2.7602,-.3712,-.8006;.2297,1.6148,-.0909;-2.6029,-1.8756,-.9788;-1.5572,-2.3795,1.1382;-1.7132,-.0647,-2.4985;.4797,-1.1362,1.956;-2.5544,-2.6207,.1963;-1.0811,1.9129,.6408;3.8432,-2.1738,.2965;1.6365,.9141,-2.0885;1.1286,-.7752,-2.1251;2.948,.2496,.0839;3.5876,-.2205,-1.5072;-3.3882,-2.0553,-1.705;-1.5287,-2.9556,2.0566;-.9096,-.3394,-3.1888;-2.6632,-.2214,-3.0116;-1.6046,1.0031,-2.2907;.3432,-1.7918,2.8174;1.4756,-1.3071,1.5454;.451,-.1019,2.312;-3.2999,-3.386,.3826;-1.9078,1.8546,-.0667;-1.2638,1.2177,1.4547;3.9491,-1.6087,1.2312;4.7562,-2.0481,-.2995;3.708,-3.2308,.5289; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1106,3.5718,1.3584;2.6933,-1.7497,-.4317;1.0856,2.4787,-.3;.3518,.3435,-.5445;-.6459,-.6663,-.2776;1.4586,.0328,-1.4716;-1.6519,-.883,-1.2346;-.5836,-1.3989,.9207;2.7602,-.3712,-.8006;.2297,1.6148,-.0909;-2.6029,-1.8756,-.9788;-1.5572,-2.3795,1.1382;-1.7132,-.0647,-2.4985;.4797,-1.1362,1.956;-2.5544,-2.6207,.1963;-1.0811,1.9129,.6408;3.8432,-2.1738,.2965;1.6365,.9141,-2.0885;1.1286,-.7752,-2.1251;2.948,.2496,.0839;3.5876,-.2205,-1.5072;-3.3882,-2.0553,-1.705;-1.5287,-2.9556,2.0566;-.9096,-.3394,-3.1888;-2.6632,-.2214,-3.0116;-1.6046,1.0031,-2.2907;.3432,-1.7918,2.8174;1.4756,-1.3071,1.5454;.451,-.1019,2.312;-3.2999,-3.386,.3826;-1.9078,1.8546,-.0667;-1.2638,1.2177,1.4547;3.9491,-1.6087,1.2312;4.7562,-2.0481,-.2995;3.708,-3.2308,.5289; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimethachlor CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 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 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 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 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 507 A 490 A 490 773 507 68 68 1390.4290363102 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406536094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.781749 0.000000 2.961167 4.525564 0.000000 4.022701 3.142689 2.271002 0.000000 4.566607 3.513938 3.590168 1.444368 0.000000 5.209050 2.404771 2.737521 1.476798 2.518579 0.000000 5.182887 4.502933 4.434924 2.448512 1.405268 3.251194 0.000000 5.017754 3.562266 4.394548 2.461251 1.405932 3.455905 2.460221 0.000000 5.932238 1.428511 3.343137 2.525198 3.458607 1.519062 4.462827 3.898656 0.000000 2.779670 4.183949 1.233924 1.355402 2.450496 2.432978 3.329812 3.281391 3.294160 0.000000 6.112611 5.325888 5.746793 3.720623 2.405004 4.514503 1.398199 2.813050 5.572944 4.582028 0.000000 5.972090 4.574706 5.714389 3.726937 2.402062 4.660995 2.806781 1.398831 5.141164 4.545104 2.414335 0.000000 5.335084 5.150548 4.374421 2.872068 2.536424 3.335349 1.506999 3.840233 4.794599 3.520241 2.525943 4.313686 0.000000 5.005132 3.313240 4.303921 2.908332 2.544950 3.751406 3.845441 1.507100 3.658481 3.438082 4.319996 2.522613 5.079325 0.000000 6.463972 5.356448 6.284905 4.216788 2.772530 5.091898 2.425187 2.429354 5.856528 5.076776 1.392338 1.392708 3.808307 3.808679 0.000000 1.807690 5.367563 2.428926 2.433398 2.772209 3.800926 3.414717 3.360713 4.695753 1.530459 4.392276 4.347271 3.763751 3.669170 4.787741 0.000000 7.660267 1.425655 5.441092 4.385648 4.770160 3.698846 5.848638 4.537208 2.371880 5.249901 6.577844 5.469485 6.567673 3.891512 6.413992 6.408466 0.000000 5.146915 3.310166 2.439272 2.087972 3.314486 1.090328 3.843444 4.396987 2.138546 2.541722 5.194776 5.608734 3.513733 4.679667 5.939561 3.978890 4.482492 0.000000 6.003783 2.503051 3.731043 2.086368 2.563945 1.090363 2.921609 3.549244 2.140002 3.264709 4.055708 4.520583 2.952997 4.148064 4.728548 4.445101 3.897325 1.764376 0.000000 5.397510 2.080337 2.929889 2.672781 3.726307 2.164375 4.917305 3.986179 1.096774 3.046869 6.038047 5.321672 5.337964 3.393779 6.207059 4.394296 2.592229 2.623069 3.039700 0.000000 6.683290 2.072355 3.873358 3.422749 4.430930 2.144309 5.288265 4.968075 1.098467 4.080454 6.429692 6.174779 5.394969 4.742482 6.810813 5.564352 2.670921 2.330709 2.595429 1.778081 0.000000 6.799753 6.220881 6.522740 4.592200 3.389255 5.282648 2.147154 3.897578 6.438698 5.400396 1.084562 3.397205 2.719919 5.404455 2.151718 5.154858 7.504230 5.849062 4.713444 6.975648 7.215786 0.000000 6.578021 5.046903 6.474562 4.602847 3.386592 5.504788 3.891324 2.146364 5.765162 5.347238 3.396187 1.084567 5.398193 2.711876 2.150508 5.089989 5.706720 6.494171 5.413083 5.848585 6.808656 4.291563 0.000000 6.001258 4.750922 4.501980 3.008228 2.941291 2.948886 2.159949 4.256358 4.378593 3.835874 3.179738 4.827345 1.094379 5.388283 4.400955 4.446137 6.172650 3.043770 2.340037 5.092946 4.802826 3.359935 5.894174 0.000000 5.991322 6.138718 5.356956 3.936458 3.426677 4.407484 2.149036 4.601577 5.858713 4.502327 2.621456 4.806329 1.091035 5.949082 4.007410 4.516461 7.555745 4.541894 3.933278 6.425659 6.429337 2.365597 5.869358 1.766483 0.000000 4.489811 5.431886 3.657548 2.704000 2.785363 3.315986 2.162175 4.138255 4.812543 2.928801 3.317248 4.816701 1.093188 5.191814 4.496577 3.113763 6.816514 3.248599 3.265006 5.189609 5.391690 3.588580 5.880112 1.758374 1.771907 0.000000 5.745478 4.010206 5.339131 3.982749 3.438667 4.792591 4.607052 2.147275 4.577103 4.480674 4.806061 2.603246 5.955754 1.091117 3.994173 4.526724 4.330269 5.749963 5.106722 4.292398 5.630043 5.868988 2.331853 6.305029 6.744046 6.139870 0.000000 5.525129 2.363747 4.229556 2.890490 2.869635 3.301111 4.205866 2.153820 2.833576 3.573135 4.830054 3.242548 5.297655 1.090772 4.448251 4.209920 2.813568 4.261909 3.724948 2.593632 3.867660 5.897596 3.464880 5.388669 6.250974 5.435059 1.770778 0.000000 4.104216 3.907746 3.726216 2.892745 2.868391 3.917733 4.196467 2.165217 3.884921 2.961458 4.827187 3.255445 5.275045 1.094146 4.455652 3.033143 4.456625 4.669199 4.538695 3.364934 4.943488 5.889928 3.482559 5.671505 6.168721 5.160541 1.767098 1.757796 0.000000 7.359123 6.265671 7.354783 5.301234 3.856987 6.145672 3.405269 3.408271 6.871167 6.139240 2.149569 2.149603 4.674354 4.671426 1.084458 5.750525 7.245712 6.997431 5.719766 7.234797 7.812086 2.477213 2.474726 5.267776 4.684079 5.411495 4.662801 5.336615 5.345709 0.000000 2.369715 5.856103 3.066707 2.760011 2.826919 4.077428 2.987274 3.648817 5.223306 2.151037 3.902440 4.416047 3.104039 4.328507 4.529399 1.089717 7.030928 4.187365 4.513598 5.116356 6.048204 4.490273 5.271630 3.944275 3.681370 2.400638 5.165371 4.903308 3.879460 5.440877 0.000000 2.361055 5.293665 3.192011 2.715081 2.632906 4.168808 3.434522 2.755881 4.878912 2.185686 4.157373 3.622984 4.180241 2.971874 4.240617 1.085900 6.239057 4.588902 4.744518 4.533842 5.863267 5.020885 4.224867 4.910402 4.896632 3.766976 3.673787 3.726606 2.327500 5.146757 1.770573 0.000000 7.242561 2.088599 5.220227 4.461508 4.927387 4.025190 6.162653 4.548159 2.659514 5.096426 6.919896 5.560823 6.953912 3.575723 6.662682 6.168752 1.097351 4.767906 4.462578 2.402518 3.091327 7.915639 5.701095 6.689903 7.978053 7.075956 3.943690 2.511546 3.959190 7.511791 6.926956 5.934127 0.000000 8.291598 2.088524 5.827889 5.017760 5.576038 4.071556 6.579890 5.515691 2.654592 5.826626 7.392378 6.483472 7.114926 4.920079 7.349703 7.116678 1.097511 4.659096 4.255817 2.948904 2.482713 8.264751 6.773065 6.585475 8.107995 7.330330 5.408836 3.835935 5.398285 8.194801 7.726157 7.069884 1.785330 0.000000 8.377481 2.036170 6.337322 5.019101 5.116977 4.439858 6.111458 4.682569 3.292847 5.996901 6.628505 5.368262 6.969823 4.104392 6.300804 7.028901 1.090653 5.321782 4.441420 3.590120 3.636142 7.531772 5.461912 6.595678 7.885655 7.355201 4.316276 3.117257 4.855602 7.011077 7.599518 6.735393 1.784000 1.784291 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7457,-1.225,-.8268;2.9638,-1.2403,.1605;-1.4126,-2.2776,.6623;-.0527,-.461,.5731;.177,.9001,.148;.938,-1.1168,1.4504;-.0969,1.9396,1.0531;.6649,1.146,-1.1475;1.9204,-2.0286,.7355;-1.2152,-1.1094,.3176;.1463,3.2536,.642;.8903,2.4756,-1.5191;-.6463,1.6512,2.4265;.924,.0264,-2.1226;.6395,3.52,-.6326;-2.2868,-.2603,-.3701;3.8702,-2.0209,-.6151;.3935,-1.6972,2.1956;1.4913,-.3345,1.9706;1.4117,-2.6105,-.0426;2.3499,-2.7306,1.463;-.0614,4.069,1.3263;1.2653,2.6881,-2.5143;.1152,1.2041,3.0729;-.9917,2.5702,2.9025;-1.4825,.9483,2.3845;1.2778,.4246,-3.0748;1.6752,-.6631,-1.7352;.0198,-.5582,-2.3171;.8215,4.5442,-.9389;-2.6194,.5201,.314;-1.921,.2026,-1.2818;3.3547,-2.5089,-1.452;4.3548,-2.7898,0;4.629,-1.3425,-1.0068; 0.4359248 0.3523428 0.2620459 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= 490 RedAO= T EigKep= 1.10D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.35D-07 NBFU= 488 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= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90103697617 -1171.90103698 1 1.167647343723e+03 -5.531889545675e+03 1.801940855636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 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. PT233.900S 2024-09-17T16:03:30.000 -101.54784 -19.13197 -19.10875 -14.35745 -10.29381 -10.23746 -10.21534 -10.21447 -10.20651 -10.20515 -10.19037 -10.19023 -10.17599 -10.17202 -10.17178 -10.16176 -10.15849 -9.46215 -7.22675 -7.21690 -7.21685 -1.05915 -1.03790 -0.95745 -0.86112 -0.85982 -0.78866 -0.77695 -0.75749 -0.71626 -0.69855 -0.68198 -0.66944 -0.62704 -0.61531 -0.58300 -0.55140 -0.52845 -0.50661 -0.49898 -0.48756 -0.47531 -0.47142 -0.46815 -0.45630 -0.43762 -0.42718 -0.42172 -0.41615 -0.40922 -0.40749 -0.40402 -0.40131 -0.39094 -0.37977 -0.37275 -0.36949 -0.35231 -0.34884 -0.34829 -0.33254 -0.31143 -0.30843 -0.28936 -0.26925 -0.26820 -0.25101 -0.24835 -0.02517 -0.01417 -0.00435 0.00279 0.00596 0.01773 0.01885 0.02253 0.03524 0.03576 0.03914 0.04593 0.05026 0.05944 0.06343 0.06587 0.06632 0.06934 0.07371 0.07746 0.08049 0.08425 0.09279 0.09734 0.09893 0.10054 0.10531 0.11031 0.11436 0.11864 0.12372 0.12473 0.13441 0.13886 0.14036 0.14253 0.14735 0.15324 0.15567 0.15645 0.16326 0.16554 0.16858 0.17056 0.17304 0.18221 0.18859 0.18994 0.19256 0.19501 0.19718 0.20047 0.20268 0.20651 0.20983 0.21484 0.21735 0.22061 0.22468 0.22625 0.22985 0.23389 0.23844 0.24107 0.24486 0.24533 0.25341 0.25614 0.25800 0.26355 0.26577 0.27035 0.27268 0.27571 0.28320 0.28593 0.29770 0.30058 0.30306 0.30510 0.30833 0.31443 0.31473 0.32578 0.32933 0.33254 0.34096 0.34593 0.34963 0.35569 0.36227 0.36551 0.37064 0.37391 0.37713 0.39149 0.40490 0.41057 0.41673 0.42764 0.42973 0.45012 0.45621 0.46073 0.46211 0.46634 0.47771 0.48009 0.49235 0.49935 0.50273 0.51220 0.52458 0.53320 0.54117 0.55464 0.55767 0.56667 0.56956 0.57299 0.58306 0.58545 0.58887 0.59906 0.60473 0.60719 0.61464 0.62296 0.62663 0.63936 0.64858 0.64952 0.65807 0.66395 0.67468 0.68552 0.69025 0.69401 0.70524 0.70815 0.70995 0.71573 0.71836 0.72113 0.72740 0.73381 0.73563 0.73900 0.74399 0.75024 0.75301 0.76326 0.77671 0.78320 0.79143 0.80045 0.80656 0.82090 0.82595 0.84178 0.85679 0.87391 0.87793 0.89449 0.90693 0.91107 0.92320 0.93643 0.94678 0.95556 0.96952 0.97246 0.97894 0.99041 0.99860 1.00636 1.01341 1.02377 1.04244 1.05183 1.05435 1.07473 1.07941 1.08510 1.08739 1.12171 1.12663 1.13049 1.14268 1.14695 1.16851 1.19092 1.20798 1.21744 1.23004 1.23436 1.26570 1.27081 1.29311 1.31725 1.33575 1.35772 1.36810 1.37869 1.39033 1.39897 1.40244 1.41921 1.43770 1.45794 1.46886 1.47312 1.48314 1.49630 1.51330 1.52108 1.52311 1.53759 1.54022 1.54547 1.55439 1.56176 1.56468 1.57568 1.58558 1.58952 1.60449 1.61056 1.62104 1.62237 1.63854 1.64377 1.65389 1.65611 1.67088 1.67470 1.68398 1.69438 1.69964 1.70377 1.71608 1.72762 1.73236 1.75797 1.75932 1.76738 1.77325 1.78854 1.80387 1.81494 1.83367 1.84182 1.84500 1.85083 1.87215 1.87537 1.87675 1.89926 1.91199 1.92370 1.92956 1.94809 1.95317 1.96033 1.98573 1.99351 2.02379 2.03531 2.04278 2.05080 2.06343 2.09316 2.09973 2.11432 2.12113 2.14161 2.14849 2.16740 2.18704 2.19644 2.20832 2.21419 2.22660 2.24115 2.24746 2.25587 2.28246 2.29702 2.30952 2.33001 2.33846 2.35937 2.37900 2.40682 2.41535 2.42973 2.43225 2.46248 2.48393 2.49711 2.50047 2.51100 2.51610 2.52538 2.53130 2.54156 2.54716 2.55593 2.56155 2.57030 2.58068 2.58797 2.60953 2.61463 2.63425 2.64491 2.64914 2.67280 2.67332 2.70123 2.71497 2.72318 2.73765 2.74663 2.75048 2.75821 2.76514 2.77953 2.79520 2.80685 2.81582 2.82981 2.84944 2.85338 2.85948 2.87891 2.88695 2.90443 2.92500 2.92627 2.94618 2.97076 2.98651 3.00067 3.00748 3.02224 3.04310 3.04858 3.08869 3.10010 3.13496 3.15956 3.19705 3.21028 3.22104 3.23532 3.25194 3.29371 3.30476 3.32634 3.36468 3.41045 3.42556 3.46163 3.49563 3.58554 3.59798 3.64834 3.68566 3.74444 3.77795 3.79062 3.80442 3.81559 3.82090 3.83369 3.86218 3.87687 3.91053 3.92339 4.01059 4.04030 4.10307 4.11672 4.12129 4.12986 4.13787 4.25748 4.34986 4.36054 4.85736 4.89564 5.00627 5.10567 5.11644 5.24448 5.41377 5.67625 5.77137 9.76720 23.62804 23.80925 23.86940 23.90983 23.92655 23.93074 23.94119 23.95979 24.00291 24.01554 24.08732 24.10268 24.18622 25.87164 25.94217 26.55455 35.61142 49.93481 50.02433 215.76014 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 Cl O O N 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 0.289251 -0.222071 -0.434693 0.453112 -0.623773 -0.147765 0.100780 0.175932 -0.237035 0.246234 -0.205111 -0.145569 -0.580901 -0.659436 -0.222637 -0.786814 -0.262059 0.191903 0.204387 0.169823 0.176960 0.156123 0.154823 0.191256 0.167541 0.172443 0.165173 0.184119 0.184866 0.163689 0.255757 0.260293 0.149516 0.148736 0.165147 -0.00000 4.5022 4.2520 0.0367 6.1928 -120.6830 -111.5487 -100.5719 -19.3751 -4.7078 2.9613 -9.7485 -0.6141 10.3627 -19.3751 -4.7078 2.9613 59.6989 34.0209 5.1682 47.1711 -7.4150 -3.6815 11.9611 3.1533 -3.2038 -10.1716 -2903.2771 -2251.8596 -1036.9940 -163.1638 -70.4308 -89.2624 21.2251 -6.5645 -9.5104 -868.9700 -647.9356 -538.8678 10.4602 -8.4771 -11.1965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction dimethachlor CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1171.901037 RMSD=2.843e-09 Dipole=-0.3823799,-2.3754629,-0.383658 Quadrupole=10.7432846,-17.3944576,6.651173,-2.6233373,3.4557717,-5.5417729 PG=C01 [X(C13H18Cl1N1O2)] 0 -1.1105707224 3.5718368712 1.3583906855 0 2.6932951993 -1.7496572102 -0.4316996141 0 1.0856202918 2.4786715616 -0.2999949408 0 0.351792362 0.3434568591 -0.5445496251 0 -0.6459072906 -0.6662639243 -0.277608014 0 1.4586118944 0.0327968961 -1.4715738468 0 -1.6519086694 -0.8830361383 -1.2345565477 0 -0.5835524262 -1.3989311469 0.9207052034 0 2.7601784755 -0.3712137805 -0.8005673122 0 0.2296706195 1.6148404743 -0.0909137975 0 -2.6029191235 -1.8755788206 -0.9788244372 0 -1.5572142098 -2.3794538827 1.1381601705 0 -1.7132095175 -0.0646797544 -2.4985109699 0 0.4796830682 -1.1361673297 1.9560007663 0 -2.5544035426 -2.6207315563 0.1963347041 0 -1.0810711176 1.9129438549 0.6407926653 0 3.8432124029 -2.1737833767 0.2965173186 0 1.6364540166 0.9140633274 -2.0884673206 0 1.1285907627 -0.775243298 -2.1250639809 0 2.9479549061 0.2496315714 0.0838553157 0 3.5876061267 -0.2205316955 -1.5071707405 0 -3.388211036 -2.055313633 -1.7049695687 0 -1.5287106424 -2.9556483457 2.0565685876 0 -0.9096420427 -0.3394432339 -3.1887636728 0 -2.663246242 -0.2213913839 -3.0115700455 0 -1.6046238308 1.0030630077 -2.290679274 0 0.3431834721 -1.7917693848 2.8174473334 0 1.4756497433 -1.3070525162 1.5453534208 0 0.4510271972 -0.101945145 2.3119764405 0 -3.2998571215 -3.3860065495 0.3826208986 0 -1.9078298788 1.8545576147 -0.0666991654 0 -1.2638467845 1.2177320377 1.4547043763 0 3.9491461171 -1.6086819428 1.2311919289 0 4.7561590818 -2.0480756619 -0.2995161749 0 3.7079757459 -3.2307856929 0.528857589 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1106,3.5718,1.3584;2.6933,-1.7497,-.4317;1.0856,2.4787,-.3;.3518,.3435,-.5445;-.6459,-.6663,-.2776;1.4586,.0328,-1.4716;-1.6519,-.883,-1.2346;-.5836,-1.3989,.9207;2.7602,-.3712,-.8006;.2297,1.6148,-.0909;-2.6029,-1.8756,-.9788;-1.5572,-2.3795,1.1382;-1.7132,-.0647,-2.4985;.4797,-1.1362,1.956;-2.5544,-2.6207,.1963;-1.0811,1.9129,.6408;3.8432,-2.1738,.2965;1.6365,.9141,-2.0885;1.1286,-.7752,-2.1251;2.948,.2496,.0839;3.5876,-.2205,-1.5072;-3.3882,-2.0553,-1.705;-1.5287,-2.9556,2.0566;-.9096,-.3394,-3.1888;-2.6632,-.2214,-3.0116;-1.6046,1.0031,-2.2907;.3432,-1.7918,2.8174;1.4756,-1.3071,1.5454;.451,-.1019,2.312;-3.2999,-3.386,.3826;-1.9078,1.8546,-.0667;-1.2638,1.2177,1.4547;3.9491,-1.6087,1.2312;4.7562,-2.0481,-.2995;3.708,-3.2308,.5289; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dimethachlor CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 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 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 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 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 507 A 490 A 490 773 507 68 68 1390.4290363102 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406536094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.781749 0.000000 2.961167 4.525564 0.000000 4.022701 3.142689 2.271002 0.000000 4.566607 3.513938 3.590168 1.444368 0.000000 5.209050 2.404771 2.737521 1.476798 2.518579 0.000000 5.182887 4.502933 4.434924 2.448512 1.405268 3.251194 0.000000 5.017754 3.562266 4.394548 2.461251 1.405932 3.455905 2.460221 0.000000 5.932238 1.428511 3.343137 2.525198 3.458607 1.519062 4.462827 3.898656 0.000000 2.779670 4.183949 1.233924 1.355402 2.450496 2.432978 3.329812 3.281391 3.294160 0.000000 6.112611 5.325888 5.746793 3.720623 2.405004 4.514503 1.398199 2.813050 5.572944 4.582028 0.000000 5.972090 4.574706 5.714389 3.726937 2.402062 4.660995 2.806781 1.398831 5.141164 4.545104 2.414335 0.000000 5.335084 5.150548 4.374421 2.872068 2.536424 3.335349 1.506999 3.840233 4.794599 3.520241 2.525943 4.313686 0.000000 5.005132 3.313240 4.303921 2.908332 2.544950 3.751406 3.845441 1.507100 3.658481 3.438082 4.319996 2.522613 5.079325 0.000000 6.463972 5.356448 6.284905 4.216788 2.772530 5.091898 2.425187 2.429354 5.856528 5.076776 1.392338 1.392708 3.808307 3.808679 0.000000 1.807690 5.367563 2.428926 2.433398 2.772209 3.800926 3.414717 3.360713 4.695753 1.530459 4.392276 4.347271 3.763751 3.669170 4.787741 0.000000 7.660267 1.425655 5.441092 4.385648 4.770160 3.698846 5.848638 4.537208 2.371880 5.249901 6.577844 5.469485 6.567673 3.891512 6.413992 6.408466 0.000000 5.146915 3.310166 2.439272 2.087972 3.314486 1.090328 3.843444 4.396987 2.138546 2.541722 5.194776 5.608734 3.513733 4.679667 5.939561 3.978890 4.482492 0.000000 6.003783 2.503051 3.731043 2.086368 2.563945 1.090363 2.921609 3.549244 2.140002 3.264709 4.055708 4.520583 2.952997 4.148064 4.728548 4.445101 3.897325 1.764376 0.000000 5.397510 2.080337 2.929889 2.672781 3.726307 2.164375 4.917305 3.986179 1.096774 3.046869 6.038047 5.321672 5.337964 3.393779 6.207059 4.394296 2.592229 2.623069 3.039700 0.000000 6.683290 2.072355 3.873358 3.422749 4.430930 2.144309 5.288265 4.968075 1.098467 4.080454 6.429692 6.174779 5.394969 4.742482 6.810813 5.564352 2.670921 2.330709 2.595429 1.778081 0.000000 6.799753 6.220881 6.522740 4.592200 3.389255 5.282648 2.147154 3.897578 6.438698 5.400396 1.084562 3.397205 2.719919 5.404455 2.151718 5.154858 7.504230 5.849062 4.713444 6.975648 7.215786 0.000000 6.578021 5.046903 6.474562 4.602847 3.386592 5.504788 3.891324 2.146364 5.765162 5.347238 3.396187 1.084567 5.398193 2.711876 2.150508 5.089989 5.706720 6.494171 5.413083 5.848585 6.808656 4.291563 0.000000 6.001258 4.750922 4.501980 3.008228 2.941291 2.948886 2.159949 4.256358 4.378593 3.835874 3.179738 4.827345 1.094379 5.388283 4.400955 4.446137 6.172650 3.043770 2.340037 5.092946 4.802826 3.359935 5.894174 0.000000 5.991322 6.138718 5.356956 3.936458 3.426677 4.407484 2.149036 4.601577 5.858713 4.502327 2.621456 4.806329 1.091035 5.949082 4.007410 4.516461 7.555745 4.541894 3.933278 6.425659 6.429337 2.365597 5.869358 1.766483 0.000000 4.489811 5.431886 3.657548 2.704000 2.785363 3.315986 2.162175 4.138255 4.812543 2.928801 3.317248 4.816701 1.093188 5.191814 4.496577 3.113763 6.816514 3.248599 3.265006 5.189609 5.391690 3.588580 5.880112 1.758374 1.771907 0.000000 5.745478 4.010206 5.339131 3.982749 3.438667 4.792591 4.607052 2.147275 4.577103 4.480674 4.806061 2.603246 5.955754 1.091117 3.994173 4.526724 4.330269 5.749963 5.106722 4.292398 5.630043 5.868988 2.331853 6.305029 6.744046 6.139870 0.000000 5.525129 2.363747 4.229556 2.890490 2.869635 3.301111 4.205866 2.153820 2.833576 3.573135 4.830054 3.242548 5.297655 1.090772 4.448251 4.209920 2.813568 4.261909 3.724948 2.593632 3.867660 5.897596 3.464880 5.388669 6.250974 5.435059 1.770778 0.000000 4.104216 3.907746 3.726216 2.892745 2.868391 3.917733 4.196467 2.165217 3.884921 2.961458 4.827187 3.255445 5.275045 1.094146 4.455652 3.033143 4.456625 4.669199 4.538695 3.364934 4.943488 5.889928 3.482559 5.671505 6.168721 5.160541 1.767098 1.757796 0.000000 7.359123 6.265671 7.354783 5.301234 3.856987 6.145672 3.405269 3.408271 6.871167 6.139240 2.149569 2.149603 4.674354 4.671426 1.084458 5.750525 7.245712 6.997431 5.719766 7.234797 7.812086 2.477213 2.474726 5.267776 4.684079 5.411495 4.662801 5.336615 5.345709 0.000000 2.369715 5.856103 3.066707 2.760011 2.826919 4.077428 2.987274 3.648817 5.223306 2.151037 3.902440 4.416047 3.104039 4.328507 4.529399 1.089717 7.030928 4.187365 4.513598 5.116356 6.048204 4.490273 5.271630 3.944275 3.681370 2.400638 5.165371 4.903308 3.879460 5.440877 0.000000 2.361055 5.293665 3.192011 2.715081 2.632906 4.168808 3.434522 2.755881 4.878912 2.185686 4.157373 3.622984 4.180241 2.971874 4.240617 1.085900 6.239057 4.588902 4.744518 4.533842 5.863267 5.020885 4.224867 4.910402 4.896632 3.766976 3.673787 3.726606 2.327500 5.146757 1.770573 0.000000 7.242561 2.088599 5.220227 4.461508 4.927387 4.025190 6.162653 4.548159 2.659514 5.096426 6.919896 5.560823 6.953912 3.575723 6.662682 6.168752 1.097351 4.767906 4.462578 2.402518 3.091327 7.915639 5.701095 6.689903 7.978053 7.075956 3.943690 2.511546 3.959190 7.511791 6.926956 5.934127 0.000000 8.291598 2.088524 5.827889 5.017760 5.576038 4.071556 6.579890 5.515691 2.654592 5.826626 7.392378 6.483472 7.114926 4.920079 7.349703 7.116678 1.097511 4.659096 4.255817 2.948904 2.482713 8.264751 6.773065 6.585475 8.107995 7.330330 5.408836 3.835935 5.398285 8.194801 7.726157 7.069884 1.785330 0.000000 8.377481 2.036170 6.337322 5.019101 5.116977 4.439858 6.111458 4.682569 3.292847 5.996901 6.628505 5.368262 6.969823 4.104392 6.300804 7.028901 1.090653 5.321782 4.441420 3.590120 3.636142 7.531772 5.461912 6.595678 7.885655 7.355201 4.316276 3.117257 4.855602 7.011077 7.599518 6.735393 1.784000 1.784291 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7457,-1.225,-.8268;2.9638,-1.2403,.1605;-1.4126,-2.2776,.6623;-.0527,-.461,.5731;.177,.9001,.148;.938,-1.1168,1.4504;-.0969,1.9396,1.0531;.6649,1.146,-1.1475;1.9204,-2.0286,.7355;-1.2152,-1.1094,.3176;.1463,3.2536,.642;.8903,2.4756,-1.5191;-.6463,1.6512,2.4265;.924,.0264,-2.1226;.6395,3.52,-.6326;-2.2868,-.2603,-.3701;3.8702,-2.0209,-.6151;.3935,-1.6972,2.1956;1.4913,-.3345,1.9706;1.4117,-2.6105,-.0426;2.3499,-2.7306,1.463;-.0614,4.069,1.3263;1.2653,2.6881,-2.5143;.1152,1.2041,3.0729;-.9917,2.5702,2.9025;-1.4825,.9483,2.3845;1.2778,.4246,-3.0748;1.6752,-.6631,-1.7352;.0198,-.5582,-2.3171;.8215,4.5442,-.9389;-2.6194,.5201,.314;-1.921,.2026,-1.2818;3.3547,-2.5089,-1.452;4.3548,-2.7898,0;4.629,-1.3425,-1.0068; 0.4359248 0.3523428 0.2620459 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= 490 RedAO= T EigKep= 1.10D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.35D-07 NBFU= 488 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= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90103697617 -1171.90103698 1 1.167647343723e+03 -5.531889545675e+03 1.801940855636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1119 242.54 0.0140 0.000 67 70 -0.40777 68 69 0.56316 -1171.71317907 2 Singlet-A 5.4946 225.65 0.0573 0.000 66 69 0.35811 67 69 0.56473 68 70 0.17956 3 Singlet-A 5.6674 218.77 0.0018 0.000 64 71 -0.25567 64 73 -0.10224 66 69 0.39437 66 71 -0.16774 67 69 -0.13439 67 71 0.40629 67 73 0.11269 68 70 -0.10908 4 Singlet-A 5.7801 214.50 0.0008 0.000 64 71 0.16638 66 69 0.40208 66 71 0.13426 67 69 -0.21560 67 71 -0.32555 68 70 -0.33845 5 Singlet-A 5.9241 209.29 0.0109 0.000 67 70 -0.11848 68 71 0.66060 68 72 0.13096 6 Singlet-A 5.9751 207.50 0.0820 0.000 65 69 0.42911 66 70 -0.37657 67 70 -0.26488 68 69 -0.16252 68 70 0.19610 7 Singlet-A 6.0037 206.51 0.0333 0.000 65 69 0.46744 65 70 -0.11225 66 70 0.37934 67 70 0.24368 68 69 0.10778 68 70 0.12622 68 71 0.10647 8 Singlet-A 6.1024 203.17 0.0459 0.000 64 69 -0.22715 64 71 0.24098 64 73 0.10797 65 69 0.20117 66 71 0.15073 67 71 0.39063 67 73 -0.25050 68 70 -0.21086 9 Singlet-A 6.1434 201.82 0.0000 0.000 68 72 -0.36615 68 73 0.58298 68 75 0.12456 10 Singlet-A 6.1640 201.14 0.3015 0.000 64 71 0.29548 65 69 -0.13146 66 69 0.11171 66 71 0.20751 67 69 -0.17207 67 70 0.10984 67 71 0.18496 67 72 0.26087 68 70 0.31027 68 71 0.13041 68 72 -0.13204 PT10387.900S 2024-09-17T16:25:32.000 -101.54784 -19.13197 -19.10875 -14.35745 -10.29381 -10.23746 -10.21534 -10.21447 -10.20651 -10.20515 -10.19037 -10.19023 -10.17599 -10.17202 -10.17178 -10.16176 -10.15849 -9.46215 -7.22675 -7.21690 -7.21685 -1.05915 -1.03790 -0.95745 -0.86112 -0.85982 -0.78866 -0.77695 -0.75749 -0.71626 -0.69855 -0.68198 -0.66944 -0.62704 -0.61531 -0.58300 -0.55140 -0.52845 -0.50661 -0.49898 -0.48756 -0.47531 -0.47142 -0.46815 -0.45630 -0.43762 -0.42718 -0.42172 -0.41615 -0.40922 -0.40749 -0.40402 -0.40131 -0.39094 -0.37977 -0.37275 -0.36949 -0.35231 -0.34884 -0.34829 -0.33254 -0.31143 -0.30843 -0.28936 -0.26925 -0.26820 -0.25101 -0.24835 -0.02517 -0.01417 -0.00435 0.00279 0.00596 0.01773 0.01885 0.02253 0.03524 0.03576 0.03914 0.04593 0.05026 0.05944 0.06343 0.06587 0.06632 0.06934 0.07371 0.07746 0.08049 0.08425 0.09279 0.09734 0.09893 0.10054 0.10531 0.11031 0.11436 0.11864 0.12372 0.12473 0.13441 0.13886 0.14036 0.14253 0.14735 0.15324 0.15567 0.15645 0.16326 0.16554 0.16858 0.17056 0.17304 0.18221 0.18859 0.18994 0.19256 0.19501 0.19718 0.20047 0.20268 0.20651 0.20983 0.21484 0.21735 0.22061 0.22468 0.22625 0.22985 0.23389 0.23844 0.24107 0.24486 0.24533 0.25341 0.25614 0.25800 0.26355 0.26577 0.27035 0.27268 0.27571 0.28320 0.28593 0.29770 0.30058 0.30306 0.30510 0.30833 0.31443 0.31473 0.32578 0.32933 0.33254 0.34096 0.34593 0.34963 0.35569 0.36227 0.36551 0.37064 0.37391 0.37713 0.39149 0.40490 0.41057 0.41673 0.42764 0.42973 0.45012 0.45621 0.46073 0.46211 0.46634 0.47771 0.48009 0.49235 0.49935 0.50273 0.51220 0.52458 0.53320 0.54117 0.55464 0.55767 0.56667 0.56956 0.57299 0.58306 0.58545 0.58887 0.59906 0.60473 0.60719 0.61464 0.62296 0.62663 0.63936 0.64858 0.64952 0.65807 0.66395 0.67468 0.68552 0.69025 0.69401 0.70524 0.70815 0.70995 0.71573 0.71836 0.72113 0.72740 0.73381 0.73563 0.73900 0.74399 0.75024 0.75301 0.76326 0.77671 0.78320 0.79143 0.80045 0.80656 0.82090 0.82595 0.84178 0.85679 0.87391 0.87793 0.89449 0.90693 0.91107 0.92320 0.93643 0.94678 0.95556 0.96952 0.97246 0.97894 0.99041 0.99860 1.00636 1.01341 1.02377 1.04244 1.05183 1.05435 1.07473 1.07941 1.08510 1.08739 1.12171 1.12663 1.13049 1.14268 1.14695 1.16851 1.19092 1.20798 1.21744 1.23004 1.23436 1.26570 1.27081 1.29311 1.31725 1.33575 1.35772 1.36810 1.37869 1.39033 1.39897 1.40244 1.41921 1.43770 1.45794 1.46886 1.47312 1.48314 1.49630 1.51330 1.52108 1.52311 1.53759 1.54022 1.54547 1.55439 1.56176 1.56468 1.57568 1.58558 1.58952 1.60449 1.61056 1.62104 1.62237 1.63854 1.64377 1.65389 1.65611 1.67088 1.67470 1.68398 1.69438 1.69964 1.70377 1.71608 1.72762 1.73236 1.75797 1.75932 1.76738 1.77325 1.78854 1.80387 1.81494 1.83367 1.84182 1.84500 1.85083 1.87215 1.87537 1.87675 1.89926 1.91199 1.92370 1.92956 1.94809 1.95317 1.96033 1.98573 1.99351 2.02379 2.03531 2.04278 2.05080 2.06343 2.09316 2.09973 2.11432 2.12113 2.14161 2.14849 2.16740 2.18704 2.19644 2.20832 2.21419 2.22660 2.24115 2.24746 2.25587 2.28246 2.29702 2.30952 2.33001 2.33846 2.35937 2.37900 2.40682 2.41535 2.42973 2.43225 2.46248 2.48393 2.49711 2.50047 2.51100 2.51610 2.52538 2.53130 2.54156 2.54716 2.55593 2.56155 2.57030 2.58068 2.58797 2.60953 2.61463 2.63425 2.64491 2.64914 2.67280 2.67332 2.70123 2.71497 2.72318 2.73765 2.74663 2.75048 2.75821 2.76514 2.77953 2.79520 2.80685 2.81582 2.82981 2.84944 2.85338 2.85948 2.87891 2.88695 2.90443 2.92500 2.92627 2.94618 2.97076 2.98651 3.00067 3.00748 3.02224 3.04310 3.04858 3.08869 3.10010 3.13496 3.15956 3.19705 3.21028 3.22104 3.23532 3.25194 3.29371 3.30476 3.32634 3.36468 3.41045 3.42556 3.46163 3.49563 3.58554 3.59798 3.64834 3.68566 3.74444 3.77795 3.79062 3.80442 3.81559 3.82090 3.83369 3.86218 3.87687 3.91053 3.92339 4.01059 4.04030 4.10307 4.11672 4.12129 4.12986 4.13787 4.25748 4.34986 4.36054 4.85736 4.89564 5.00627 5.10567 5.11644 5.24448 5.41377 5.67625 5.77137 9.76720 23.62804 23.80925 23.86940 23.90983 23.92655 23.93074 23.94119 23.95979 24.00291 24.01554 24.08732 24.10268 24.18622 25.87164 25.94217 26.55455 35.61142 49.93481 50.02433 215.76014 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 Cl O O N 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 0.289251 -0.222071 -0.434693 0.453112 -0.623773 -0.147765 0.100780 0.175932 -0.237035 0.246234 -0.205111 -0.145569 -0.580901 -0.659436 -0.222637 -0.786814 -0.262059 0.191903 0.204387 0.169823 0.176960 0.156123 0.154823 0.191256 0.167541 0.172443 0.165173 0.184119 0.184866 0.163689 0.255757 0.260293 0.149516 0.148736 0.165147 -0.00000 4.5022 4.2520 0.0367 6.1928 -120.6830 -111.5487 -100.5719 -19.3751 -4.7078 2.9613 -9.7485 -0.6141 10.3627 -19.3751 -4.7078 2.9613 59.6989 34.0209 5.1682 47.1711 -7.4150 -3.6815 11.9611 3.1533 -3.2038 -10.1716 -2903.2771 -2251.8596 -1036.9940 -163.1638 -70.4308 -89.2624 21.2251 -6.5645 -9.5104 -868.9700 -647.9356 -538.8678 10.4602 -8.4771 -11.1965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum dimethachlor CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1171.901037 RMSD=3.617e-09 PG=C01 [X(C13H18Cl1N1O2)] 0 -1.1105707224 3.5718368712 1.3583906855 0 2.6932951993 -1.7496572102 -0.4316996141 0 1.0856202918 2.4786715616 -0.2999949408 0 0.351792362 0.3434568591 -0.5445496251 0 -0.6459072906 -0.6662639243 -0.277608014 0 1.4586118944 0.0327968961 -1.4715738468 0 -1.6519086694 -0.8830361383 -1.2345565477 0 -0.5835524262 -1.3989311469 0.9207052034 0 2.7601784755 -0.3712137805 -0.8005673122 0 0.2296706195 1.6148404743 -0.0909137975 0 -2.6029191235 -1.8755788206 -0.9788244372 0 -1.5572142098 -2.3794538827 1.1381601705 0 -1.7132095175 -0.0646797544 -2.4985109699 0 0.4796830682 -1.1361673297 1.9560007663 0 -2.5544035426 -2.6207315563 0.1963347041 0 -1.0810711176 1.9129438549 0.6407926653 0 3.8432124029 -2.1737833767 0.2965173186 0 1.6364540166 0.9140633274 -2.0884673206 0 1.1285907627 -0.775243298 -2.1250639809 0 2.9479549061 0.2496315714 0.0838553157 0 3.5876061267 -0.2205316955 -1.5071707405 0 -3.388211036 -2.055313633 -1.7049695687 0 -1.5287106424 -2.9556483457 2.0565685876 0 -0.9096420427 -0.3394432339 -3.1887636728 0 -2.663246242 -0.2213913839 -3.0115700455 0 -1.6046238308 1.0030630077 -2.290679274 0 0.3431834721 -1.7917693848 2.8174473334 0 1.4756497433 -1.3070525162 1.5453534208 0 0.4510271972 -0.101945145 2.3119764405 0 -3.2998571215 -3.3860065495 0.3826208986 0 -1.9078298788 1.8545576147 -0.0666991654 0 -1.2638467845 1.2177320377 1.4547043763 0 3.9491461171 -1.6086819428 1.2311919289 0 4.7561590818 -2.0480756619 -0.2995161749 0 3.7079757459 -3.2307856929 0.528857589 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1106,3.5718,1.3584;2.6933,-1.7497,-.4317;1.0856,2.4787,-.3;.3518,.3435,-.5445;-.6459,-.6663,-.2776;1.4586,.0328,-1.4716;-1.6519,-.883,-1.2346;-.5836,-1.3989,.9207;2.7602,-.3712,-.8006;.2297,1.6148,-.0909;-2.6029,-1.8756,-.9788;-1.5572,-2.3795,1.1382;-1.7132,-.0647,-2.4985;.4797,-1.1362,1.956;-2.5544,-2.6207,.1963;-1.0811,1.9129,.6408;3.8432,-2.1738,.2965;1.6365,.9141,-2.0885;1.1286,-.7752,-2.1251;2.948,.2496,.0839;3.5876,-.2205,-1.5072;-3.3882,-2.0553,-1.705;-1.5287,-2.9556,2.0566;-.9096,-.3394,-3.1888;-2.6632,-.2214,-3.0116;-1.6046,1.0031,-2.2907;.3432,-1.7918,2.8174;1.4756,-1.3071,1.5454;.451,-.1019,2.312;-3.2999,-3.386,.3826;-1.9078,1.8546,-.0667;-1.2638,1.2177,1.4547;3.9491,-1.6087,1.2312;4.7562,-2.0481,-.2995;3.708,-3.2308,.5289; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimethachlor CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 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 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 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 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 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 935 A 833 A 833 1201 935 68 68 1390.4290363102 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406536094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.781749 0.000000 2.961167 4.525564 0.000000 4.022701 3.142689 2.271002 0.000000 4.566607 3.513938 3.590168 1.444368 0.000000 5.209050 2.404771 2.737521 1.476798 2.518579 0.000000 5.182887 4.502933 4.434924 2.448512 1.405268 3.251194 0.000000 5.017754 3.562266 4.394548 2.461251 1.405932 3.455905 2.460221 0.000000 5.932238 1.428511 3.343137 2.525198 3.458607 1.519062 4.462827 3.898656 0.000000 2.779670 4.183949 1.233924 1.355402 2.450496 2.432978 3.329812 3.281391 3.294160 0.000000 6.112611 5.325888 5.746793 3.720623 2.405004 4.514503 1.398199 2.813050 5.572944 4.582028 0.000000 5.972090 4.574706 5.714389 3.726937 2.402062 4.660995 2.806781 1.398831 5.141164 4.545104 2.414335 0.000000 5.335084 5.150548 4.374421 2.872068 2.536424 3.335349 1.506999 3.840233 4.794599 3.520241 2.525943 4.313686 0.000000 5.005132 3.313240 4.303921 2.908332 2.544950 3.751406 3.845441 1.507100 3.658481 3.438082 4.319996 2.522613 5.079325 0.000000 6.463972 5.356448 6.284905 4.216788 2.772530 5.091898 2.425187 2.429354 5.856528 5.076776 1.392338 1.392708 3.808307 3.808679 0.000000 1.807690 5.367563 2.428926 2.433398 2.772209 3.800926 3.414717 3.360713 4.695753 1.530459 4.392276 4.347271 3.763751 3.669170 4.787741 0.000000 7.660267 1.425655 5.441092 4.385648 4.770160 3.698846 5.848638 4.537208 2.371880 5.249901 6.577844 5.469485 6.567673 3.891512 6.413992 6.408466 0.000000 5.146915 3.310166 2.439272 2.087972 3.314486 1.090328 3.843444 4.396987 2.138546 2.541722 5.194776 5.608734 3.513733 4.679667 5.939561 3.978890 4.482492 0.000000 6.003783 2.503051 3.731043 2.086368 2.563945 1.090363 2.921609 3.549244 2.140002 3.264709 4.055708 4.520583 2.952997 4.148064 4.728548 4.445101 3.897325 1.764376 0.000000 5.397510 2.080337 2.929889 2.672781 3.726307 2.164375 4.917305 3.986179 1.096774 3.046869 6.038047 5.321672 5.337964 3.393779 6.207059 4.394296 2.592229 2.623069 3.039700 0.000000 6.683290 2.072355 3.873358 3.422749 4.430930 2.144309 5.288265 4.968075 1.098467 4.080454 6.429692 6.174779 5.394969 4.742482 6.810813 5.564352 2.670921 2.330709 2.595429 1.778081 0.000000 6.799753 6.220881 6.522740 4.592200 3.389255 5.282648 2.147154 3.897578 6.438698 5.400396 1.084562 3.397205 2.719919 5.404455 2.151718 5.154858 7.504230 5.849062 4.713444 6.975648 7.215786 0.000000 6.578021 5.046903 6.474562 4.602847 3.386592 5.504788 3.891324 2.146364 5.765162 5.347238 3.396187 1.084567 5.398193 2.711876 2.150508 5.089989 5.706720 6.494171 5.413083 5.848585 6.808656 4.291563 0.000000 6.001258 4.750922 4.501980 3.008228 2.941291 2.948886 2.159949 4.256358 4.378593 3.835874 3.179738 4.827345 1.094379 5.388283 4.400955 4.446137 6.172650 3.043770 2.340037 5.092946 4.802826 3.359935 5.894174 0.000000 5.991322 6.138718 5.356956 3.936458 3.426677 4.407484 2.149036 4.601577 5.858713 4.502327 2.621456 4.806329 1.091035 5.949082 4.007410 4.516461 7.555745 4.541894 3.933278 6.425659 6.429337 2.365597 5.869358 1.766483 0.000000 4.489811 5.431886 3.657548 2.704000 2.785363 3.315986 2.162175 4.138255 4.812543 2.928801 3.317248 4.816701 1.093188 5.191814 4.496577 3.113763 6.816514 3.248599 3.265006 5.189609 5.391690 3.588580 5.880112 1.758374 1.771907 0.000000 5.745478 4.010206 5.339131 3.982749 3.438667 4.792591 4.607052 2.147275 4.577103 4.480674 4.806061 2.603246 5.955754 1.091117 3.994173 4.526724 4.330269 5.749963 5.106722 4.292398 5.630043 5.868988 2.331853 6.305029 6.744046 6.139870 0.000000 5.525129 2.363747 4.229556 2.890490 2.869635 3.301111 4.205866 2.153820 2.833576 3.573135 4.830054 3.242548 5.297655 1.090772 4.448251 4.209920 2.813568 4.261909 3.724948 2.593632 3.867660 5.897596 3.464880 5.388669 6.250974 5.435059 1.770778 0.000000 4.104216 3.907746 3.726216 2.892745 2.868391 3.917733 4.196467 2.165217 3.884921 2.961458 4.827187 3.255445 5.275045 1.094146 4.455652 3.033143 4.456625 4.669199 4.538695 3.364934 4.943488 5.889928 3.482559 5.671505 6.168721 5.160541 1.767098 1.757796 0.000000 7.359123 6.265671 7.354783 5.301234 3.856987 6.145672 3.405269 3.408271 6.871167 6.139240 2.149569 2.149603 4.674354 4.671426 1.084458 5.750525 7.245712 6.997431 5.719766 7.234797 7.812086 2.477213 2.474726 5.267776 4.684079 5.411495 4.662801 5.336615 5.345709 0.000000 2.369715 5.856103 3.066707 2.760011 2.826919 4.077428 2.987274 3.648817 5.223306 2.151037 3.902440 4.416047 3.104039 4.328507 4.529399 1.089717 7.030928 4.187365 4.513598 5.116356 6.048204 4.490273 5.271630 3.944275 3.681370 2.400638 5.165371 4.903308 3.879460 5.440877 0.000000 2.361055 5.293665 3.192011 2.715081 2.632906 4.168808 3.434522 2.755881 4.878912 2.185686 4.157373 3.622984 4.180241 2.971874 4.240617 1.085900 6.239057 4.588902 4.744518 4.533842 5.863267 5.020885 4.224867 4.910402 4.896632 3.766976 3.673787 3.726606 2.327500 5.146757 1.770573 0.000000 7.242561 2.088599 5.220227 4.461508 4.927387 4.025190 6.162653 4.548159 2.659514 5.096426 6.919896 5.560823 6.953912 3.575723 6.662682 6.168752 1.097351 4.767906 4.462578 2.402518 3.091327 7.915639 5.701095 6.689903 7.978053 7.075956 3.943690 2.511546 3.959190 7.511791 6.926956 5.934127 0.000000 8.291598 2.088524 5.827889 5.017760 5.576038 4.071556 6.579890 5.515691 2.654592 5.826626 7.392378 6.483472 7.114926 4.920079 7.349703 7.116678 1.097511 4.659096 4.255817 2.948904 2.482713 8.264751 6.773065 6.585475 8.107995 7.330330 5.408836 3.835935 5.398285 8.194801 7.726157 7.069884 1.785330 0.000000 8.377481 2.036170 6.337322 5.019101 5.116977 4.439858 6.111458 4.682569 3.292847 5.996901 6.628505 5.368262 6.969823 4.104392 6.300804 7.028901 1.090653 5.321782 4.441420 3.590120 3.636142 7.531772 5.461912 6.595678 7.885655 7.355201 4.316276 3.117257 4.855602 7.011077 7.599518 6.735393 1.784000 1.784291 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7457,-1.225,-.8268;2.9638,-1.2403,.1605;-1.4126,-2.2776,.6623;-.0527,-.461,.5731;.177,.9001,.148;.938,-1.1168,1.4504;-.0969,1.9396,1.0531;.6649,1.146,-1.1475;1.9204,-2.0286,.7355;-1.2152,-1.1094,.3176;.1463,3.2536,.642;.8903,2.4756,-1.5191;-.6463,1.6512,2.4265;.924,.0264,-2.1226;.6395,3.52,-.6326;-2.2868,-.2603,-.3701;3.8702,-2.0209,-.6151;.3935,-1.6972,2.1956;1.4913,-.3345,1.9706;1.4117,-2.6105,-.0426;2.3499,-2.7306,1.463;-.0614,4.069,1.3263;1.2653,2.6881,-2.5143;.1152,1.2041,3.0729;-.9917,2.5702,2.9025;-1.4825,.9483,2.3845;1.2778,.4246,-3.0748;1.6752,-.6631,-1.7352;.0198,-.5582,-2.3171;.8215,4.5442,-.9389;-2.6194,.5201,.314;-1.921,.2026,-1.2818;3.3547,-2.5089,-1.452;4.3548,-2.7898,0;4.629,-1.3425,-1.0068; 0.4359248 0.3523428 0.2620459 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= 833 RedAO= T EigKep= 1.58D-06 NBF= 833 NBsUse= 829 1.00D-06 EigRej= 8.37D-07 NBFU= 829 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= 925 925 925 925 925 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90578064938 -1171.95186622408 -0.046085574692 -1171.95187135283 -0.000005128751 -1171.95207683770 -0.000205484877 -1171.95209934359 -0.000022505883 -1171.95210299803 -0.000003654446 -1171.95210332527 -0.000000327240 -1171.95210334504 -0.000000019767 -1171.95210334627 -0.000000001227 -1171.95210334626 0.000000000004 -1171.95210334639 -0.000000000131 -1171.95210335 11 1.167452100055e+03 -5.531933418056e+03 1.802128905316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322856121 LenY= 11321980961 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. PT8680.200S 2024-09-17T16:43:46.000 -101.54650 -19.13195 -19.10743 -14.35595 -10.29051 -10.23512 -10.21352 -10.21272 -10.20464 -10.20325 -10.18893 -10.18878 -10.17451 -10.17061 -10.17039 -10.16041 -10.15713 -9.46087 -7.22476 -7.21598 -7.21593 -1.05528 -1.03536 -0.95481 -0.85924 -0.85728 -0.78730 -0.77526 -0.75581 -0.71465 -0.69721 -0.68085 -0.66808 -0.62541 -0.61389 -0.58168 -0.54996 -0.52683 -0.50529 -0.49760 -0.48613 -0.47400 -0.47022 -0.46688 -0.45540 -0.43630 -0.42655 -0.42050 -0.41477 -0.40813 -0.40688 -0.40291 -0.40061 -0.38995 -0.37880 -0.37207 -0.36834 -0.35208 -0.34769 -0.34713 -0.33218 -0.31102 -0.30807 -0.28841 -0.26911 -0.26744 -0.25040 -0.24810 -0.02514 -0.01456 -0.00418 0.00215 0.00490 0.01687 0.01789 0.02097 0.03381 0.03487 0.03766 0.04485 0.04888 0.05839 0.06106 0.06414 0.06485 0.06737 0.07230 0.07569 0.07897 0.08258 0.09131 0.09530 0.09702 0.09827 0.10367 0.10781 0.11165 0.11634 0.12158 0.12241 0.12906 0.13578 0.13680 0.14083 0.14418 0.15054 0.15241 0.15383 0.15936 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0.68503 0.69110 0.70193 0.70561 0.71483 0.72253 0.72535 0.73183 0.73476 0.74199 0.74830 0.75067 0.76328 0.76588 0.76943 0.77618 0.78494 0.79274 0.79453 0.80026 0.80665 0.81393 0.81746 0.82541 0.82860 0.84218 0.84337 0.84506 0.86081 0.86995 0.87582 0.88383 0.89248 0.90189 0.91109 0.91459 0.91853 0.92493 0.93275 0.93894 0.94502 0.94943 0.96172 0.96355 0.97396 0.99014 0.99130 0.99505 1.01276 1.01563 1.02176 1.02843 1.03584 1.04115 1.05158 1.05248 1.05564 1.06329 1.06694 1.07744 1.08011 1.08874 1.09563 1.10335 1.10707 1.11249 1.12170 1.13021 1.13306 1.14046 1.14228 1.14883 1.15427 1.15511 1.15929 1.16403 1.17047 1.17502 1.17711 1.18100 1.18712 1.18864 1.19449 1.19898 1.20885 1.21200 1.22038 1.22520 1.22983 1.23575 1.23665 1.24173 1.24561 1.25309 1.25592 1.26036 1.26238 1.27305 1.27687 1.28151 1.28755 1.30735 1.30817 1.30960 1.31874 1.32349 1.33152 1.33327 1.34569 1.35304 1.35388 1.35966 1.36247 1.37159 1.37981 1.38853 1.39471 1.39517 1.40275 1.40880 1.41120 1.42060 1.42675 1.44049 1.44674 1.45024 1.45939 1.46779 1.47558 1.47865 1.48509 1.49460 1.49850 1.50247 1.50805 1.51080 1.52212 1.52867 1.53141 1.54535 1.54910 1.56143 1.56851 1.57035 1.58823 1.59330 1.60431 1.60627 1.61662 1.63335 1.64166 1.64346 1.65346 1.66721 1.67328 1.67593 1.68629 1.69351 1.71238 1.71774 1.73109 1.74802 1.75179 1.77245 1.77762 1.78871 1.79576 1.81023 1.81362 1.82303 1.83091 1.84790 1.85433 1.86348 1.88037 1.89922 1.91470 1.92086 1.92937 1.94228 1.95785 1.97072 1.97470 1.99672 2.00690 2.00880 2.02061 2.02245 2.03717 2.04751 2.04986 2.06392 2.07354 2.07812 2.09307 2.09567 2.10376 2.11159 2.11514 2.12342 2.12821 2.14520 2.15638 2.15883 2.17491 2.18565 2.19334 2.20221 2.21457 2.22016 2.22955 2.23710 2.25048 2.25780 2.27698 2.28859 2.30152 2.30894 2.31896 2.33093 2.34589 2.36361 2.37913 2.39954 2.42689 2.43417 2.44331 2.45414 2.46989 2.47743 2.48213 2.49941 2.51900 2.53259 2.55875 2.57559 2.58873 2.62720 2.63756 2.65774 2.66462 2.68305 2.72642 2.73615 2.74843 2.75847 2.76854 2.78639 2.79092 2.80304 2.81058 2.81705 2.82484 2.83229 2.83663 2.85060 2.86354 2.86915 2.87656 2.89155 2.89962 2.90436 2.92316 2.93018 2.93689 2.94655 2.94992 2.96985 2.97236 2.97841 2.99149 2.99849 2.99954 3.01137 3.01908 3.02546 3.03792 3.05182 3.05482 3.06984 3.07605 3.08509 3.09291 3.09754 3.12417 3.13174 3.13557 3.14567 3.15942 3.16593 3.17677 3.18836 3.19329 3.20638 3.21244 3.22220 3.22742 3.23976 3.25350 3.25881 3.26762 3.27290 3.28720 3.29437 3.29785 3.31435 3.32198 3.32693 3.32867 3.33647 3.34842 3.35550 3.37056 3.38151 3.38958 3.40111 3.40500 3.41213 3.42464 3.42733 3.44587 3.44966 3.46347 3.47184 3.47701 3.48317 3.50944 3.51571 3.52054 3.53686 3.55061 3.55987 3.56798 3.57375 3.59950 3.61153 3.62142 3.62547 3.63828 3.63875 3.65515 3.66678 3.68125 3.69576 3.71453 3.71942 3.73470 3.75037 3.76738 3.78370 3.80662 3.81127 3.82603 3.83609 3.84497 3.86054 3.86853 3.87849 3.89433 3.90702 3.93482 3.94540 3.95379 3.96909 3.99138 4.00164 4.01156 4.03512 4.05306 4.06454 4.08234 4.10912 4.13149 4.16184 4.16355 4.17806 4.18110 4.19184 4.20137 4.22658 4.23631 4.26897 4.27769 4.28257 4.29120 4.30321 4.30656 4.31866 4.32809 4.33991 4.35420 4.37572 4.37787 4.38175 4.39734 4.40462 4.40650 4.42619 4.42812 4.43464 4.44272 4.45439 4.45927 4.47294 4.47644 4.48327 4.49487 4.51583 4.51990 4.52900 4.53690 4.54418 4.55766 4.56250 4.57057 4.58846 4.60146 4.60735 4.62444 4.63138 4.63715 4.65868 4.66831 4.68135 4.69619 4.70357 4.72085 4.73753 4.75691 4.77838 4.78868 4.80342 4.81808 4.85471 4.86291 4.93586 4.95594 4.97830 5.00715 5.03202 5.04789 5.05829 5.11028 5.14691 5.16191 5.16821 5.18787 5.18974 5.24605 5.26343 5.27554 5.31910 5.34563 5.38083 5.40287 5.43057 5.43996 5.46400 5.48111 5.48302 5.56048 5.58493 5.62283 5.65356 5.67071 5.69864 5.71354 5.73303 5.74350 5.74764 5.76949 5.79608 5.82387 5.82864 5.84707 5.85166 5.86707 5.87492 5.89688 5.91032 5.92983 5.95101 5.96251 6.00389 6.10723 6.13338 6.14905 6.21543 6.29075 6.39908 6.58483 6.59823 6.68983 6.96121 7.11204 7.13573 7.14848 7.21132 7.21271 7.23176 7.24834 7.27022 7.27674 7.30924 7.31977 7.32981 7.34892 7.36897 7.37397 7.38451 7.40099 7.42006 7.42031 7.44339 7.46436 7.48314 7.48866 7.53390 7.54604 7.55376 7.58151 7.61873 7.67651 7.68310 7.68976 7.73311 7.77598 7.81277 7.82071 7.85987 7.88332 7.88740 7.96079 7.97186 7.97993 7.98902 8.00357 8.00923 8.01560 8.05403 8.07081 8.10265 8.12343 8.13829 8.16714 8.22072 8.22299 8.27782 8.32893 8.33478 8.37829 8.41025 8.41410 8.44207 8.50595 8.52915 8.60865 8.78957 9.38753 10.03977 10.65399 10.69806 10.92975 11.27392 11.41517 14.41504 14.47455 14.48083 14.51529 14.56029 14.67385 14.82533 14.88559 15.09308 15.11105 24.19552 24.27479 24.31581 24.35080 24.43934 24.48249 24.55352 24.97556 24.97718 25.15231 25.37244 25.37607 25.76533 26.09364 26.28443 28.07547 36.21063 50.24000 50.44909 216.07602 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 Cl O O N 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 -0.430590 -0.580594 -0.846291 0.257386 0.064380 0.162137 0.169416 0.340747 0.000039 0.798832 -0.335670 -0.547623 -0.670303 -0.811320 -0.289653 -0.348713 -0.159209 0.162712 0.187949 0.170197 0.149156 0.149538 0.148225 0.192201 0.143412 0.181638 0.145711 0.260417 0.192399 0.154177 0.259884 0.283616 0.150481 0.140928 0.154390 -0.00000 4.4738 4.2736 0.0748 6.1874 -120.3497 -111.7619 -100.6213 -18.8506 -4.5289 2.9074 -9.4387 -0.8509 10.2896 -18.8506 -4.5289 2.9074 58.5013 32.9041 5.2119 45.3428 -6.2686 -2.9088 11.5328 2.9275 -3.0871 -9.9431 -2902.2478 -2257.5333 -1038.6992 -157.1688 -68.2763 -85.2220 21.0979 -5.1698 -9.7851 -870.6969 -647.5918 -540.0151 9.0974 -7.5666 -10.5170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-17T00:00:00.000 0 Single Point dimethachlor CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1171.9521033 RMSD=3.898e-09 Dipole=-0.3955755,-2.3687868,-0.397899 Quadrupole=10.3349855,-16.9684381,6.6334525,-2.6539142,3.338993,-5.3806437 PG=C01 [X(C13H18Cl1N1O2)] 0 -1.1105707224 3.5718368712 1.3583906855 0 2.6932951993 -1.7496572102 -0.4316996141 0 1.0856202918 2.4786715616 -0.2999949408 0 0.351792362 0.3434568591 -0.5445496251 0 -0.6459072906 -0.6662639243 -0.277608014 0 1.4586118944 0.0327968961 -1.4715738468 0 -1.6519086694 -0.8830361383 -1.2345565477 0 -0.5835524262 -1.3989311469 0.9207052034 0 2.7601784755 -0.3712137805 -0.8005673122 0 0.2296706195 1.6148404743 -0.0909137975 0 -2.6029191235 -1.8755788206 -0.9788244372 0 -1.5572142098 -2.3794538827 1.1381601705 0 -1.7132095175 -0.0646797544 -2.4985109699 0 0.4796830682 -1.1361673297 1.9560007663 0 -2.5544035426 -2.6207315563 0.1963347041 0 -1.0810711176 1.9129438549 0.6407926653 0 3.8432124029 -2.1737833767 0.2965173186 0 1.6364540166 0.9140633274 -2.0884673206 0 1.1285907627 -0.775243298 -2.1250639809 0 2.9479549061 0.2496315714 0.0838553157 0 3.5876061267 -0.2205316955 -1.5071707405 0 -3.388211036 -2.055313633 -1.7049695687 0 -1.5287106424 -2.9556483457 2.0565685876 0 -0.9096420427 -0.3394432339 -3.1887636728 0 -2.663246242 -0.2213913839 -3.0115700455 0 -1.6046238308 1.0030630077 -2.290679274 0 0.3431834721 -1.7917693848 2.8174473334 0 1.4756497433 -1.3070525162 1.5453534208 0 0.4510271972 -0.101945145 2.3119764405 0 -3.2998571215 -3.3860065495 0.3826208986 0 -1.9078298788 1.8545576147 -0.0666991654 0 -1.2638467845 1.2177320377 1.4547043763 0 3.9491461171 -1.6086819428 1.2311919289 0 4.7561590818 -2.0480756619 -0.2995161749 0 3.7079757459 -3.2307856929 0.528857589