Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization clomeprop CONF3 water EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl2NO2)] C1[X(C16H15Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.08269999999976 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0239,-1.6509,2.0471;-4.0461,2.3783,-.9661;-.2131,-1.9585,-.082;2.5105,-1.085,-2.1506;2.1117,-.5635,.0357;.7841,-2.29,-1.0325;-1.0706,-.9526,-.3547;1.8858,-1.2315,-1.1131;1.376,-3.6244,-.6179;-2.9819,.3316,.4854;-2.0329,-.6797,.6189;-1.0564,-.1839,-1.5101;3.0328,.458,.3058;-2.9247,1.083,-.6903;-1.9832,.8316,-1.6709;-3.9907,.5633,1.5655;3.9558,.95,-.6163;2.9957,1.0021,1.5913;4.8168,1.9731,-.2409;3.8616,2.0196,1.9509;4.7802,2.5148,1.0344;.3513,-2.3873,-2.0326;1.8074,-3.5826,.382;2.1578,-3.9157,-1.3174;.6076,-4.3958,-.6353;1.5272,-.8188,.8193;-.3408,-.3517,-2.3024;-1.9608,1.4274,-2.5724;-3.5034,.7948,2.5129;-4.6001,-.3269,1.7246;-4.6608,1.3839,1.3292;4.0154,.5531,-1.6157;2.2815,.6264,2.3148;5.5272,2.3465,-.9667;3.8142,2.4263,2.9522;5.4577,3.3109,1.3118; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122193/Gau-11788.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122193/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/clome #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 clomeprop CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7273 1.7353 1.4169 1.3497 1.2199 1.3479 1.4017 1.0103 1.53 1.5175 1.0941 1.3958 1.3878 1.0898 1.0887 1.089 1.3933 1.3965 1.4959 1.3841 1.0808 1.3943 1.3964 1.3825 1.0808 1.0902 1.0904 1.0855 1.389 1.077 1.3836 1.0839 1.386 1.0821 1.3889 1.0818 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 119.0765 129.4552 116.0295 114.5078 112.3493 107.2806 110.8334 109.9892 107.3498 109.0125 116.281 125.068 118.6503 125.4185 119.7772 114.7477 111.7996 109.8737 110.078 108.3907 108.7294 107.8681 116.3109 120.1739 123.5151 117.5982 119.3959 123.0057 119.749 122.0755 118.1752 124.3812 116.3534 119.265 120.5945 117.5867 121.8187 120.4642 119.1733 120.3625 111.0345 110.8387 112.0962 107.2424 107.7309 107.6904 119.4423 121.3507 119.2071 120.6109 119.7982 119.5908 121.3459 118.68 119.9741 120.3065 119.3201 120.3734 119.0291 120.4737 120.4972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 71.7198 -167.2841 -48.3749 179.7093 -0.6024 2.9731 -179.7848 -178.0832 -0.8411 -2.4365 177.3331 178.6066 -1.6238 -152.7951 29.7942 87.7775 -89.6332 -30.7008 151.8884 -59.0334 -179.4238 61.9239 63.4407 -56.9497 -175.602 -179.1095 60.5001 -58.1522 -0.1794 179.6627 -179.8887 -0.0466 -179.4094 0.7662 0.2721 -179.5523 179.5699 -0.2694 -0.5603 179.6003 -179.5175 0.3732 0.6176 -179.4918 59.1374 -59.9525 179.6865 -121.0026 119.9075 -0.4535 -0.1726 179.7255 179.6586 -0.4433 179.567 -0.4152 -0.1963 179.8216 -179.6893 0.1984 0.0927 179.9804 179.7309 -0.1661 -0.1629 179.9401 0.1452 -179.9146 -179.8723 0.068 0.0669 179.953 -179.8211 0.065 0.0136 179.9715 -179.9259 0.032 -0.1198 179.9223 179.9953 0.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 1888.6407231018 36 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= 568 RedAO= T EigKep= 1.29D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 4.50D-07 NBFU= 566 Berny optimization. local minimum Step number 24 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00151 0.00336 0.00526 0.00812 0.01588 0.01780 0.02021 0.02087 0.02157 0.02166 0.02199 0.02203 0.02220 0.02232 0.02246 0.02247 0.02253 0.02263 0.02274 0.02284 0.02288 0.02313 0.02379 0.02670 0.03212 0.04572 0.05448 0.05788 0.05917 0.06218 0.07154 0.07423 0.08101 0.14987 0.15809 0.15818 0.15930 0.15992 0.16000 0.16002 0.16007 0.16032 0.16038 0.16058 0.16108 0.16333 0.16454 0.18255 0.19820 0.20978 0.21977 0.22136 0.22521 0.23166 0.24012 0.24635 0.24830 0.24981 0.25160 0.26496 0.28456 0.28862 0.30363 0.31821 0.32416 0.32890 0.34121 0.34465 0.34670 0.34774 0.34843 0.34946 0.35005 0.35429 0.35692 0.35763 0.35783 0.35813 0.35822 0.35892 0.36041 0.37890 0.40961 0.41985 0.43268 0.43380 0.43940 0.44930 0.46016 0.46217 0.47271 0.47716 0.47996 0.48269 0.48512 0.49956 0.51975 0.52586 0.59759 0.63694 0.93992 -2.42874685e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.32642 3.34786 2.72028 2.58668 2.32971 2.55568 2.67231 1.91602 2.90277 2.87586 2.06265 2.65060 2.63412 2.06394 2.06234 2.06247 2.64949 2.65085 2.84162 2.62534 2.04196 2.64545 2.64982 2.62346 2.04474 2.06572 2.06587 2.05402 2.63654 2.03840 2.62748 2.05048 2.63374 2.04886 2.63862 2.04844 2.04792 2.08981 2.25858 2.01180 2.00754 1.96150 1.85710 1.92848 1.92785 1.86916 1.92043 2.03694 2.17397 2.07225 2.19168 2.08227 2.00854 1.92846 1.91383 1.91238 1.90309 1.90621 1.89957 2.02212 2.10173 2.15933 2.05692 2.07865 2.14760 2.09108 2.11515 2.07694 2.15544 2.03801 2.08964 2.10559 2.04186 2.13573 2.09753 2.08784 2.09781 1.92756 1.92805 1.95223 1.87173 1.89079 1.89108 2.08383 2.10101 2.09833 2.09841 2.08486 2.09990 2.11250 2.07582 2.09486 2.09976 2.08417 2.09924 2.08218 2.10086 2.10014 1.22196 -2.94908 -0.86475 -3.00027 0.13255 0.08746 -3.09476 3.11224 -0.06997 -0.30521 2.85132 2.95296 -0.17370 -2.73937 0.44011 1.47278 -1.63093 -0.61844 2.56105 -1.02176 -3.11995 1.07937 1.11183 -0.98637 -3.07023 -3.11131 1.07368 -1.01019 0.00873 -3.13826 -3.12463 0.01157 3.14003 -0.00354 -0.01049 3.12912 3.13168 -0.00445 -0.00575 3.14130 -3.14027 -0.00369 -0.00299 3.13358 1.02647 -1.04131 3.13382 -2.11062 2.10479 -0.00327 0.00282 -3.14013 -3.13684 0.00341 -3.13622 0.00029 -0.00998 3.12653 3.13290 -0.01098 0.00565 -3.13823 3.14128 0.00105 0.00454 -3.13570 0.00621 -3.14046 -3.13030 0.00621 0.00262 3.14086 -3.13667 0.00158 0.00199 3.14078 -3.13447 0.00432 -0.00642 3.13797 3.13855 -0.00024 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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-0.00003 -0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00023 -0.00024 -0.00023 -0.00025 -0.00026 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 3.32641 3.34787 2.72026 2.58669 2.32972 2.55566 2.67232 1.91602 2.90274 2.87588 2.06265 2.65058 2.63412 2.06394 2.06235 2.06247 2.64951 2.65084 2.84160 2.62534 2.04196 2.64543 2.64982 2.62346 2.04474 2.06572 2.06587 2.05402 2.63654 2.03839 2.62747 2.05048 2.63374 2.04885 2.63862 2.04844 2.04792 2.08981 2.25860 2.01182 2.00751 1.96151 1.85711 1.92848 1.92782 1.86919 1.92041 2.03693 2.17397 2.07225 2.19169 2.08226 2.00854 1.92848 1.91384 1.91238 1.90308 1.90621 1.89955 2.02210 2.10173 2.15935 2.05692 2.07864 2.14761 2.09108 2.11517 2.07693 2.15545 2.03800 2.08964 2.10558 2.04185 2.13574 2.09753 2.08784 2.09781 1.92757 1.92806 1.95223 1.87173 1.89078 1.89107 2.08383 2.10105 2.09830 2.09842 2.08484 2.09993 2.11250 2.07583 2.09485 2.09975 2.08419 2.09924 2.08218 2.10086 2.10014 1.22200 -2.94906 -0.86476 -3.00038 0.13247 0.08727 -3.09497 3.11221 -0.07003 -0.30483 2.85171 2.95318 -0.17346 -2.73936 0.44015 1.47279 -1.63089 -0.61840 2.56111 -1.02178 -3.11998 1.07935 1.11180 -0.98640 -3.07025 -3.11133 1.07365 -1.01020 0.00873 -3.13823 -3.12466 0.01157 3.14000 -0.00358 -0.01050 3.12911 3.13173 -0.00443 -0.00572 3.14131 -3.14030 -0.00372 -0.00301 3.13357 1.02624 -1.04155 3.13359 -2.11087 2.10453 -0.00352 0.00282 -3.14012 -3.13683 0.00341 -3.13622 0.00028 -0.01000 3.12651 3.13291 -0.01095 0.00567 -3.13819 3.14131 0.00107 0.00455 -3.13569 0.00621 -3.14047 -3.13031 0.00621 0.00262 3.14088 -3.13669 0.00157 0.00201 3.14080 -3.13444 0.00434 -0.00644 3.13796 3.13851 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001487 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.420667e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7603 1.7716 1.4395 1.3688 1.2328 1.3524 1.4141 1.0139 1.5361 1.5218 1.0915 1.4026 1.3939 1.0922 1.0913 1.0914 1.4021 1.4028 1.5037 1.3893 1.0806 1.3999 1.4022 1.3883 1.082 1.0931 1.0932 1.0869 1.3952 1.0787 1.3904 1.0851 1.3937 1.0842 1.3963 1.084 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 119.7373 129.4073 115.2678 115.0235 112.3856 106.4043 110.4937 110.4576 107.0948 110.0327 116.7079 124.5593 118.731 125.5743 119.3052 115.0806 110.4927 109.6546 109.5713 109.0393 109.2179 108.8372 115.8588 120.42 123.7207 117.8531 119.0977 123.0485 119.8103 121.1895 119.0001 123.4976 116.7695 119.7274 120.6414 116.99 122.3681 120.1799 119.6243 120.1958 110.4412 110.4693 111.8543 107.2421 108.3341 108.3511 119.3949 120.3792 120.2252 120.2303 119.4539 120.3157 121.0371 118.9358 120.0265 120.3075 119.4144 120.2778 119.3001 120.3706 120.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 70.0133 -168.9696 -49.5466 -171.9031 7.5946 5.0109 -177.3166 178.3182 -4.0093 -17.4873 163.3686 169.1919 -9.9522 -156.9545 25.2163 84.3839 -93.4453 -35.4337 146.7371 -58.5423 -178.7598 61.8434 63.7029 -56.5146 -175.9114 -178.2651 61.5173 -57.8795 0.5001 -179.8088 -179.028 0.663 179.9108 -0.2029 -0.601 179.2853 179.4322 -0.2552 -0.3293 179.9833 -179.924 -0.2117 -0.1713 179.541 58.8123 -59.6626 179.5544 -120.9296 120.5955 -0.1875 0.1613 -179.916 -179.7275 0.1952 -179.692 0.0168 -0.572 179.1367 179.5019 -0.6293 0.3239 -179.8073 179.9823 0.0601 0.2601 -179.6621 0.356 -179.9352 -179.3532 0.3556 0.15 179.958 -179.7177 0.0903 0.1141 179.9533 -179.5916 0.2476 -0.368 179.7927 179.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0386958775 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0239,-1.6509,2.0471;-4.0461,2.3783,-.9661;-.2131,-1.9585,-.082;2.5105,-1.085,-2.1506;2.1117,-.5635,.0357;.7841,-2.29,-1.0324;-1.0706,-.9526,-.3547;1.8858,-1.2315,-1.1131;1.376,-3.6244,-.6179;-2.9819,.3316,.4854;-2.0329,-.6797,.6188;-1.0564,-.1839,-1.5101;3.0328,.458,.3058;-2.9247,1.083,-.6903;-1.9832,.8316,-1.6709;-3.9907,.5633,1.5655;3.9558,.95,-.6163;2.9957,1.0021,1.5913;4.8168,1.9731,-.2409;3.8616,2.0196,1.9509;4.7803,2.5148,1.0344;.3513,-2.3873,-2.0326;1.8074,-3.5826,.382;2.1578,-3.9157,-1.3174;.6076,-4.3958,-.6354;1.5272,-.8188,.8193;-.3408,-.3517,-2.3024;-1.9608,1.4274,-2.5724;-3.5034,.7948,2.5129;-4.6001,-.3269,1.7246;-4.6608,1.3839,1.3292;4.0154,.5531,-1.6157;2.2815,.6264,2.3148;5.5272,2.3465,-.9667;3.8143,2.4263,2.9522;5.4577,3.3109,1.3118; 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2.801025 7.800591 7.387507 8.592155 2.427788 2.417085 1.393713 1.396299 0.000000 4.894128 6.657482 2.088962 2.543586 3.260643 1.091505 2.670983 2.129940 2.155325 5.070488 4.031828 2.678666 4.549405 5.014731 4.023108 6.472747 5.144600 5.574353 6.515761 6.858167 7.269983 0.000000 4.564147 8.494228 2.611236 3.604236 3.111553 2.161638 3.961367 2.787877 1.092191 6.173110 4.796136 4.844928 4.315020 6.727063 6.183732 7.208723 5.072078 5.127262 6.356051 6.398023 6.937843 3.063548 0.000000 5.881000 8.933320 3.327181 2.942941 3.674748 2.150417 4.530150 2.716600 1.091345 6.967282 5.686039 4.976998 4.834145 7.210922 6.364434 8.203496 5.207749 5.967797 6.560821 7.173643 7.437638 2.494591 1.778085 0.000000 4.779642 8.300793 2.624224 4.103018 4.218290 2.149407 3.865038 3.458129 1.091411 6.117837 4.798982 4.606107 5.578516 6.559875 5.936899 7.224137 6.302514 6.461104 7.668170 7.796245 8.335234 2.470095 1.780112 1.775213 0.000000 3.605720 6.491205 2.223560 3.153770 1.013915 2.483335 2.706847 2.006899 3.250664 4.415096 3.325119 3.444690 2.059305 4.863065 4.474504 5.458420 3.339964 2.503817 4.468369 3.889188 4.697651 3.423756 2.932280 3.913903 4.043103 0.000000 4.876180 4.834474 2.737505 3.163013 3.491823 2.594099 2.161167 2.810557 4.068885 3.917991 3.397939 1.080558 4.453838 3.379247 2.133838 5.421423 5.097806 5.231743 6.282567 6.393379 6.857360 2.113265 4.732324 4.493278 4.419590 3.649187 0.000000 5.600841 2.811139 4.579613 5.331842 5.259562 4.920065 3.387021 4.998901 6.404361 3.419870 3.840961 2.141728 5.856342 2.146892 1.082032 4.709047 6.529424 6.206760 7.410536 7.133710 7.691770 4.512568 6.958567 6.923693 6.652692 5.263742 2.448004 0.000000 2.910572 3.899761 5.049202 7.791873 6.049935 6.386890 4.158469 6.713903 7.325777 2.145756 2.822135 4.820934 6.551522 3.276764 4.464553 1.093132 7.873077 5.935151 8.543644 6.814761 8.088869 6.821466 7.162476 8.324879 7.430536 5.235299 5.881305 5.361355 0.000000 2.928420 3.894249 5.054683 8.191675 6.756679 6.439779 4.162820 7.125553 7.295649 2.146167 2.828195 4.826560 7.539504 3.275311 4.467392 1.093211 8.852304 7.180242 9.705001 8.220334 9.435314 6.694570 7.291816 8.327925 7.149638 5.938211 5.889548 5.364584 1.760251 0.000000 4.114056 2.601723 5.781959 8.384008 6.990919 7.039381 4.622107 7.435568 8.144612 2.158578 3.431330 4.868828 7.533843 2.691711 4.076857 1.086942 8.752793 7.063588 9.443918 7.917650 9.079571 7.217535 8.194595 9.099675 8.166896 6.311403 5.927381 4.757747 1.767449 1.767702 0.000000 7.291259 8.631318 5.198648 2.329180 2.737195 4.340894 5.603403 2.828945 4.919023 7.434706 6.620811 5.468983 2.156526 7.289048 6.387751 8.660556 1.078674 3.404152 2.150654 3.875096 3.402818 4.774655 4.904777 4.683587 5.985797 3.720710 4.954198 6.618084 8.502828 9.320410 9.292108 0.000000 4.434710 6.611844 4.252206 4.783982 2.592274 4.701000 4.229661 3.915677 5.472325 4.885177 4.277618 4.781343 2.154047 5.350989 5.312980 5.538298 3.403586 1.085067 3.865118 2.152589 3.401890 5.545841 4.992580 6.069850 6.262032 2.256194 5.175077 6.021883 4.966184 6.251055 6.222908 4.298135 0.000000 8.898300 9.765854 7.290241 4.752075 4.614208 6.661158 7.501943 5.132539 7.259768 8.876083 8.278907 7.325513 3.390928 8.693687 7.959403 9.919335 2.141458 3.864246 1.084207 3.392941 2.151795 7.141788 7.071419 7.073179 8.338855 5.427777 6.952064 8.092031 9.587391 10.723198 10.426473 2.462838 4.949289 0.000000 6.771268 8.057051 6.659939 6.336459 4.539890 6.910902 6.554683 5.812263 7.651732 6.900774 6.573279 6.843767 3.399675 7.166424 7.144220 7.370029 3.880438 2.142118 3.393995 1.083990 2.156607 7.689468 7.137182 8.063268 8.545934 4.561344 7.126214 7.630952 6.671422 8.213131 7.834658 4.959054 2.470488 4.294784 0.000000 8.712514 9.533889 7.883518 6.336152 5.296854 7.690189 7.898942 6.282190 8.379564 8.677942 8.281253 7.901374 3.884732 8.661193 8.292826 9.403283 3.408759 3.399782 2.155026 2.156918 1.083711 8.336305 7.985631 8.478556 9.408971 5.760336 7.857358 8.542676 8.852568 10.281275 9.828371 4.296275 4.298477 2.484171 2.490077 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.934,1.2115,2.3482;4.0769,-2.2013,-1.3852;.2769,2.0573,.1763;-2.5858,1.4979,-1.8916;-1.9918,.5624,.1235;-.7738,2.5097,-.6975;1.1316,1.0735,-.2422;-1.8725,1.4531,-.8872;-1.3492,3.7674,-.0626;2.9509,-.4481,.4309;2.0173,.5584,.7157;1.1678,.555,-1.5356;-2.8542,-.5522,.2407;2.9504,-.9278,-.8873;2.0794,-.4438,-1.854;3.8732,-.9569,1.504;-3.9988,-.7294,-.5456;-2.5275,-1.5036,1.2175;-4.7935,-1.8599,-.3531;-3.3319,-2.6227,1.4015;-4.4694,-2.81,.6136;-.3752,2.7394,-1.6874;-1.7226,3.5525,.941;-2.1701,4.145,-.6746;-.5742,4.5334,-.0012;-1.3033,.6515,.8624;.4958,.9145,-2.3016;2.1058,-.8431,-2.8593;3.2984,-1.3594,2.3422;4.4902,-.1436,1.8951;4.5317,-1.7387,1.1343;-4.2677,.0029,-1.2905;-1.641,-1.3602,1.8265;-5.6777,-1.9902,-.9669;-3.0665,-3.3502,2.16;-5.0948,-3.6838,.7545; 0.3282738 0.1590596 0.1388788 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= 579 578 578 578 579 MxSgAt= 36 MxSgA2= 36. 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= 568 RedAO= T EigKep= 1.30D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.24D-07 NBFU= 566 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= 578 577 577 577 578 MxSgAt= 36 MxSgA2= 36. 1 7.80137196e-02 2.37023469e-01 1.09601558e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000505645 -0.008322432 0.013205256 -0.009797376 0.011920913 -0.003439761 0.001401682 -0.008080742 0.006433355 0.009313278 0.001963122 -0.016380672 -0.000832950 -0.000840315 0.001027807 0.005552606 -0.005282575 -0.007445144 -0.004556375 0.004891936 -0.001372231 -0.006817744 -0.003334482 0.009515239 0.001385944 -0.004285555 0.000468214 -0.002536717 0.000925388 0.002366159 -0.000160126 0.003737104 -0.004543167 0.003048303 0.000203781 -0.005405794 0.000796573 0.001230018 0.000705890 0.004885528 -0.005525771 0.000799811 0.001082485 0.002026357 -0.004432079 -0.003850717 0.002242060 0.002167634 0.001500662 -0.001023312 -0.005518858 -0.002972095 -0.000568446 0.005043046 0.003499785 0.001842487 -0.003474956 -0.000431677 0.001609911 0.004581665 0.003300781 0.003809829 0.001349305 0.000003429 0.001595518 0.000904842 -0.000001982 0.001879285 0.001809926 0.001629173 0.000391916 -0.001685943 -0.002319875 -0.000464000 0.000073983 -0.002929246 -0.001352004 0.001236176 0.000660410 -0.000722759 0.000890338 -0.000483897 0.000875766 -0.000681866 0.001471428 -0.000134233 0.001625791 -0.000482310 -0.002106884 0.000352044 -0.000487532 0.000951125 -0.000589843 -0.001331776 -0.001458631 -0.000376414 -0.001078099 -0.001008147 -0.000078646 0.001095938 0.000607502 -0.001065646 -0.000009529 0.000639697 0.001492707 0.000957661 0.001166571 0.000441830 0.016380672 0.003961948 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1744.67641594553 -1744.67641671954 -0.000000774013 -1744.67641672323 -0.000000003688 -1744.67641672700 -0.000000003777 -1744.67641672736 -0.000000000358 -1744.67641672741 -0.000000000052 -1744.67641672747 -0.000000000059 -1744.67641673 7 1.738939610540e+03 -7.876175239843e+03 2.507379561144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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) PT49329S Tue Sep 6 20:11:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.345508 0.381187 0.069611 -0.417529 0.138597 -0.335085 -1.250795 0.290911 -0.727819 0.128049 0.530804 -0.071203 -0.171367 0.228258 -0.373431 -0.949075 0.732393 -0.447580 -0.503606 -0.356973 -0.132173 0.242557 0.184670 0.188100 0.180219 0.340452 0.185027 0.183755 0.195022 0.194300 0.168883 0.172927 0.162515 0.164947 0.165583 0.162359 -0.00000 -101.56214 -101.55934 -19.17503 -19.11421 -14.36523 -10.29514 -10.25927 -10.24988 -10.24589 -10.24257 -10.23044 -10.21452 -10.19333 -10.18980 -10.18058 -10.17959 -10.17902 -10.17774 -10.17474 -10.16937 -10.16806 -9.47686 -9.47397 -7.24141 -7.23844 -7.23189 -7.23114 -7.22888 -7.22854 -1.09299 -1.05980 -0.95833 -0.91383 -0.87842 -0.85933 -0.83474 -0.80141 -0.78213 -0.75667 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0.23423 0.23666 0.23946 0.24268 0.24405 0.24470 0.24946 0.25193 0.25431 0.25947 0.26195 0.26552 0.26633 0.26960 0.27499 0.27746 0.28314 0.28979 0.29029 0.29157 0.29475 0.29622 0.29788 0.30229 0.30657 0.30921 0.31241 0.32119 0.32210 0.32358 0.32977 0.33897 0.34440 0.34639 0.35013 0.35654 0.36305 0.36882 0.37438 0.37818 0.38423 0.38961 0.40238 0.41064 0.41530 0.43162 0.43292 0.43782 0.44657 0.45152 0.46054 0.46872 0.46939 0.47964 0.48079 0.49736 0.50046 0.50953 0.51716 0.52194 0.52921 0.53446 0.53570 0.54406 0.54892 0.55144 0.55462 0.56075 0.56910 0.57301 0.57548 0.58135 0.58808 0.59584 0.59965 0.60570 0.61550 0.61833 0.62218 0.62487 0.63555 0.63979 0.64815 0.65010 0.65821 0.66419 0.67230 0.67588 0.68032 0.68394 0.69020 0.69421 0.70219 0.70470 0.71030 0.71653 0.72118 0.72513 0.72810 0.74150 0.74473 0.74889 0.75381 0.75865 0.77373 0.78720 0.78975 0.80218 0.80245 0.81845 0.82568 0.83285 0.83522 0.84422 0.84842 0.85163 0.85944 0.86063 0.86456 0.86989 0.87306 0.87796 0.88315 0.89073 0.90362 0.90828 0.91179 0.91597 0.91919 0.94105 0.94607 0.95008 0.95988 0.96452 0.97761 0.98212 0.98824 0.99548 1.00470 1.01689 1.01980 1.03073 1.03742 1.04119 1.04759 1.05484 1.06464 1.07207 1.08667 1.09429 1.10086 1.11442 1.12684 1.13962 1.14521 1.15100 1.16855 1.20277 1.21482 1.21900 1.23378 1.24099 1.24847 1.26652 1.26908 1.28338 1.28588 1.30962 1.31833 1.33306 1.33756 1.34342 1.35832 1.36357 1.37119 1.39991 1.41816 1.46401 1.46922 1.47259 1.48295 1.49787 1.50340 1.50855 1.51219 1.52078 1.53723 1.54849 1.55772 1.56561 1.56681 1.56878 1.57123 1.57606 1.57919 1.59018 1.59595 1.60526 1.62542 1.62965 1.64556 1.65297 1.66013 1.66263 1.67443 1.67741 1.69448 1.70470 1.71380 1.72062 1.73373 1.74398 1.76274 1.76760 1.78191 1.78468 1.79734 1.82463 1.82929 1.83731 1.84684 1.85724 1.86689 1.87320 1.87517 1.88012 1.89821 1.90558 1.90969 1.91875 1.92957 1.94527 1.95279 1.97345 1.97641 1.98003 1.98125 1.99326 2.00040 2.01071 2.01543 2.02472 2.05136 2.05767 2.08140 2.09244 2.10724 2.13636 2.14689 2.15894 2.17433 2.18237 2.20277 2.21440 2.24790 2.25532 2.26055 2.26975 2.28038 2.29581 2.30072 2.33614 2.34965 2.35500 2.37293 2.37734 2.39559 2.39813 2.41815 2.42606 2.44180 2.45796 2.46859 2.47585 2.49672 2.50696 2.51448 2.53436 2.54842 2.56556 2.56884 2.57799 2.58239 2.59149 2.60192 2.63541 2.63838 2.63897 2.64634 2.66942 2.67953 2.68111 2.70161 2.70530 2.71564 2.72613 2.73325 2.75177 2.75380 2.75849 2.76663 2.77047 2.77746 2.80003 2.80487 2.81330 2.82011 2.83371 2.84547 2.84908 2.85613 2.88097 2.88791 2.89522 2.91249 2.91727 2.93264 2.93679 2.93836 2.95913 2.98634 3.02705 3.03724 3.05365 3.06957 3.08204 3.10034 3.10469 3.13104 3.16413 3.17883 3.18505 3.21377 3.22592 3.26149 3.27244 3.32900 3.34506 3.35319 3.36443 3.37709 3.40164 3.44102 3.44665 3.49024 3.52682 3.54922 3.60162 3.61876 3.62704 3.66657 3.80258 3.80928 3.82334 3.82682 3.85373 3.89666 3.92630 3.96209 3.98611 3.99682 4.05216 4.06397 4.09705 4.15638 4.15846 4.17927 4.21751 4.28416 4.34122 4.82949 4.84542 4.85248 5.04798 5.10610 5.15076 5.26772 5.42665 5.76274 5.84830 9.77941 9.83238 23.49082 23.61892 23.80381 23.86786 23.88846 23.91932 23.94880 23.95779 23.95892 23.97802 24.02129 24.04111 24.06542 24.09796 24.15347 24.19282 25.83674 25.93502 26.17669 26.27350 26.62349 26.78140 35.63703 49.96935 50.02181 215.77302 215.83433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.300446 0.390748 0.030497 -0.446070 0.102920 -0.496989 -1.165213 0.456741 -0.699342 0.337479 0.411009 0.042171 -0.095242 0.214890 -0.618311 -0.928235 0.516479 -0.169153 -0.522289 -0.433684 -0.148596 0.246362 0.185870 0.188346 0.180546 0.329287 0.190088 0.188055 0.194790 0.197669 0.171910 0.174618 0.171353 0.167810 0.168116 0.164925 -0.00000 2.26688863e-01 2.97548181e-02 9.88286363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5762 0.0756 2.5120 2.5783 -145.3241 -131.5876 -139.3090 6.7579 -5.0564 -4.9770 -6.5839 7.1527 -0.5688 6.7579 -5.0564 -4.9770 -2.2899 34.0207 8.8152 -29.8848 -32.1526 32.3409 28.8118 -12.5157 14.5549 -19.0005 -6875.0463 -2597.0002 -1478.6383 183.3968 194.3001 9.2219 -62.3236 -40.3914 31.9809 -1540.0160 -1483.5930 -703.2217 9.6082 -45.9532 17.9752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1744.6764167 9.246E-9 7.092E-6 -4.6405823,3.6129354,1.0276469,4.3597312,4.8128256,4.3915182 C01 [X(C16H15Cl2N1O2)] -0.2109379 -0.2189549 0.9677536 -0.000001228 -0.000004130 -0.000010214 -0.000002706 0.000007603 0.000008205 0.000000638 -0.000000858 -0.000010887 0.000002650 0.000008764 -0.000010305 -0.000007038 -0.000011904 -0.000015347 0.000002211 0.000014477 -0.000006298 -0.000001539 0.000003860 0.000003271 -0.000006746 0.000003380 0.000011710 -0.000000216 0.000006722 -0.000013299 -0.000013581 0.000010691 0.000006522 0.000009633 -0.000012696 -0.000002392 0.000001283 0.000004604 -0.000002729 0.000006987 0.000003576 0.000002446 0.000006865 -0.000006021 0.000007128 -0.000001277 0.000009509 0.000001764 0.000008092 -0.000010180 -0.000003511 -0.000009307 -0.000005499 0.000004351 0.000002589 -0.000002018 0.000006547 0.000002139 -0.000000868 0.000004966 -0.000001475 -0.000007500 0.000009792 0.000000372 -0.000004981 0.000011560 -0.000001203 0.000005293 -0.000009403 0.000000510 -0.000002867 -0.000014056 0.000000124 0.000003698 -0.000015041 -0.000000572 0.000002546 -0.000017264 -0.000000054 0.000001029 -0.000001153 -0.000001649 0.000012065 -0.000002069 0.000000547 0.000010263 0.000005935 -0.000000303 -0.000009223 0.000004422 -0.000001472 -0.000005911 0.000000658 -0.000000713 -0.000004872 0.000007363 0.000003757 0.000007035 0.000001580 -0.000000135 -0.000010830 0.000002998 0.000000403 0.000001762 0.000009310 0.000002061 -0.000011141 0.000011225 0.000000352 -0.000005377 0.000012213 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.821,-1.6408,2.1241;-3.9808,2.4518,-.8363;-.2104,-2.0642,-.2007;2.6252,-1.1406,-2.1733;2.076,-.6086,-.0044;.8201,-2.3481,-1.1649;-1.0592,-1.0099,-.4046;1.9289,-1.285,-1.1662;1.3898,-3.7104,-.7967;-2.8478,.369,.5842;-1.9226,-.6823,.6512;-1.1098,-.2499,-1.572;2.9543,.4539,.3108;-2.8627,1.0954,-.6157;-2.0138,.8002,-1.6738;-3.746,.6683,1.7525;4.0881,.7697,-.4471;2.6556,1.2006,1.4595;4.9002,1.8339,-.0537;3.4771,2.2551,1.8422;4.6039,2.5812,1.0848;.4026,-2.3774,-2.173;1.7822,-3.6979,.2225;2.1957,-3.9696,-1.4854;.6062,-4.4665,-.8707;1.3985,-.833,.7158;-.455,-.46,-2.4054;-2.0514,1.3874,-2.5819;-3.1525,.895,2.642;-4.3668,-.1997,1.9897;-4.4004,1.5131,1.5536;4.3355,.1935,-1.3247;1.7774,.9499,2.0454;5.7758,2.0727,-.6467;3.2333,2.8239,2.7321;5.2425,3.4052,1.3809; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization clomeprop CONF3 water EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.821,-1.6408,2.1241;-3.9808,2.4518,-.8363;-.2104,-2.0642,-.2007;2.6252,-1.1406,-2.1733;2.076,-.6086,-.0044;.8201,-2.3481,-1.1649;-1.0592,-1.0099,-.4046;1.9289,-1.285,-1.1662;1.3898,-3.7104,-.7967;-2.8478,.369,.5842;-1.9226,-.6823,.6512;-1.1098,-.2499,-1.572;2.9543,.4539,.3108;-2.8627,1.0954,-.6157;-2.0138,.8002,-1.6738;-3.746,.6683,1.7525;4.0881,.7697,-.4471;2.6556,1.2006,1.4595;4.9002,1.8339,-.0537;3.4771,2.2551,1.8422;4.6039,2.5812,1.0848;.4026,-2.3774,-2.173;1.7822,-3.6979,.2225;2.1957,-3.9696,-1.4854;.6062,-4.4665,-.8707;1.3985,-.833,.7158;-.455,-.46,-2.4054;-2.0514,1.3874,-2.5819;-3.1525,.895,2.642;-4.3668,-.1997,1.9897;-4.4004,1.5131,1.5536;4.3355,.1935,-1.3247;1.7774,.9499,2.0454;5.7758,2.0727,-.6467;3.2333,2.8239,2.7321;5.2425,3.4052,1.3809; Optimization clomeprop CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/clomeprop/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7603 1.7716 1.4395 1.3688 1.2328 1.3524 1.4141 1.0139 1.5361 1.5218 1.0915 1.4026 1.3939 1.0922 1.0913 1.0914 1.4021 1.4028 1.5037 1.3893 1.0806 1.3999 1.4022 1.3883 1.082 1.0931 1.0932 1.0869 1.3952 1.0787 1.3904 1.0851 1.3937 1.0842 1.3963 1.084 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 119.7373 129.4073 115.2678 115.0235 112.3856 106.4043 110.4937 110.4576 107.0948 110.0327 116.7079 124.5593 118.731 125.5743 119.3052 115.0806 110.4927 109.6546 109.5713 109.0393 109.2179 108.8372 115.8588 120.42 123.7207 117.8531 119.0977 123.0485 119.8103 121.1895 119.0001 123.4976 116.7695 119.7274 120.6414 116.99 122.3681 120.1799 119.6243 120.1958 110.4412 110.4693 111.8543 107.2421 108.3341 108.3511 119.3949 120.3792 120.2252 120.2303 119.4539 120.3157 121.0371 118.9358 120.0265 120.3075 119.4144 120.2778 119.3001 120.3706 120.3291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 70.0133 -168.9696 -49.5466 -171.9031 7.5946 5.0109 -177.3166 178.3182 -4.0093 -17.4873 163.3686 169.1919 -9.9522 -156.9545 25.2163 84.3839 -93.4453 -35.4337 146.7371 -58.5423 -178.7598 61.8434 63.7029 -56.5146 -175.9114 -178.2651 61.5173 -57.8795 0.5001 -179.8088 -179.028 0.663 179.9108 -0.2029 -0.601 179.2853 179.4322 -0.2552 -0.3293 179.9833 -179.924 -0.2117 -0.1713 179.541 58.8123 -59.6626 179.5544 -120.9296 120.5955 -0.1875 0.1613 -179.916 -179.7275 0.1952 -179.692 0.0168 -0.572 179.1367 179.5019 -0.6293 0.3239 -179.8073 179.9823 0.0601 0.2601 -179.6621 0.356 -179.9352 -179.3532 0.3556 0.15 179.958 -179.7177 0.0903 0.1141 179.9533 -179.5916 0.2476 -0.368 179.7927 179.8256 -0.0137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00138 0.00275 0.00283 0.00726 0.00872 0.01410 0.01589 0.01656 0.01700 0.01721 0.01789 0.01912 0.01981 0.02229 0.02247 0.02372 0.02470 0.02575 0.02590 0.02598 0.02815 0.02862 0.02917 0.03090 0.03442 0.04339 0.04386 0.04479 0.05019 0.05487 0.05715 0.06444 0.07116 0.10665 0.11196 0.11619 0.11763 0.12072 0.12131 0.12322 0.12380 0.12574 0.13402 0.13489 0.14668 0.14872 0.14904 0.15172 0.15797 0.17354 0.17981 0.18473 0.18917 0.19326 0.19351 0.19599 0.20464 0.20723 0.21221 0.22826 0.23436 0.24384 0.24676 0.26563 0.27162 0.29007 0.30882 0.31183 0.31516 0.32460 0.33261 0.33757 0.33879 0.33979 0.34282 0.34410 0.34714 0.35011 0.35470 0.35645 0.35855 0.35900 0.36281 0.36372 0.36719 0.39272 0.39987 0.41529 0.42520 0.43316 0.44841 0.45570 0.45959 0.46406 0.48460 0.49926 0.49956 0.50296 0.53479 0.60046 0.73543 Angle between quadratic step and forces= 77.28 degrees. 1 2 0.00039379 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.32642 3.34786 2.72028 2.58668 2.32971 2.55568 2.67231 1.91602 2.90277 2.87586 2.06265 2.65060 2.63412 2.06394 2.06234 2.06247 2.64949 2.65085 2.84162 2.62534 2.04196 2.64545 2.64982 2.62346 2.04474 2.06572 2.06587 2.05402 2.63654 2.03840 2.62748 2.05048 2.63374 2.04886 2.63862 2.04844 2.04792 2.08981 2.25858 2.01180 2.00754 1.96150 1.85710 1.92848 1.92785 1.86916 1.92043 2.03694 2.17397 2.07225 2.19168 2.08227 2.00854 1.92846 1.91383 1.91238 1.90309 1.90621 1.89957 2.02212 2.10173 2.15933 2.05692 2.07865 2.14760 2.09108 2.11515 2.07694 2.15544 2.03801 2.08964 2.10559 2.04186 2.13573 2.09753 2.08784 2.09781 1.92756 1.92805 1.95223 1.87173 1.89079 1.89108 2.08383 2.10101 2.09833 2.09841 2.08486 2.09990 2.11250 2.07582 2.09486 2.09976 2.08417 2.09924 2.08218 2.10086 2.10014 1.22196 -2.94908 -0.86475 -3.00027 0.13255 0.08746 -3.09476 3.11224 -0.06997 -0.30521 2.85132 2.95296 -0.17370 -2.73937 0.44011 1.47278 -1.63093 -0.61844 2.56105 -1.02176 -3.11995 1.07937 1.11183 -0.98637 -3.07023 -3.11131 1.07368 -1.01019 0.00873 -3.13826 -3.12463 0.01157 3.14003 -0.00354 -0.01049 3.12912 3.13168 -0.00445 -0.00575 3.14130 -3.14027 -0.00369 -0.00299 3.13358 1.02647 -1.04131 3.13382 -2.11062 2.10479 -0.00327 0.00282 -3.14013 -3.13684 0.00341 -3.13622 0.00029 -0.00998 3.12653 3.13290 -0.01098 0.00565 -3.13823 3.14128 0.00105 0.00454 -3.13570 0.00621 -3.14046 -3.13030 0.00621 0.00262 3.14086 -3.13667 0.00158 0.00199 3.14078 -3.13447 0.00432 -0.00642 3.13797 3.13855 -0.00024 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00006 -0.00003 0.00000 -0.00025 -0.00030 -0.00001 -0.00005 0.00060 0.00060 0.00035 0.00035 0.00001 0.00005 0.00002 0.00005 0.00004 0.00008 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00013 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00002 0.00005 0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00006 -0.00003 0.00000 -0.00025 -0.00030 -0.00001 -0.00005 0.00060 0.00060 0.00035 0.00035 0.00001 0.00005 0.00002 0.00005 0.00004 0.00008 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00013 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00002 0.00005 0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 3.32639 3.34789 2.72026 2.58668 2.32973 2.55565 2.67232 1.91602 2.90274 2.87588 2.06265 2.65058 2.63413 2.06394 2.06235 2.06247 2.64952 2.65083 2.84159 2.62534 2.04196 2.64543 2.64982 2.62346 2.04474 2.06572 2.06587 2.05403 2.63655 2.03839 2.62747 2.05048 2.63373 2.04885 2.63863 2.04844 2.04792 2.08981 2.25862 2.01183 2.00750 1.96151 1.85711 1.92848 1.92781 1.86920 1.92041 2.03693 2.17397 2.07225 2.19169 2.08226 2.00854 1.92849 1.91384 1.91238 1.90308 1.90621 1.89955 2.02210 2.10172 2.15936 2.05693 2.07864 2.14760 2.09108 2.11518 2.07693 2.15546 2.03799 2.08964 2.10558 2.04184 2.13575 2.09753 2.08784 2.09782 1.92757 1.92807 1.95223 1.87172 1.89078 1.89106 2.08383 2.10106 2.09829 2.09842 2.08483 2.09993 2.11250 2.07582 2.09485 2.09975 2.08419 2.09924 2.08218 2.10086 2.10014 1.22196 -2.94911 -0.86481 -3.00030 0.13255 0.08720 -3.09505 3.11223 -0.07003 -0.30461 2.85192 2.95331 -0.17335 -2.73937 0.44015 1.47279 -1.63087 -0.61839 2.56113 -1.02179 -3.11999 1.07934 1.11179 -0.98641 -3.07026 -3.11134 1.07365 -1.01020 0.00875 -3.13822 -3.12464 0.01158 3.13999 -0.00359 -0.01050 3.12910 3.13171 -0.00444 -0.00572 3.14131 -3.14030 -0.00372 -0.00302 3.13356 1.02633 -1.04145 3.13368 -2.11076 2.10464 -0.00341 0.00282 -3.14012 -3.13683 0.00341 -3.13624 0.00027 -0.01000 3.12651 3.13293 -0.01093 0.00568 -3.13818 3.14131 0.00107 0.00456 -3.13568 0.00621 -3.14046 -3.13031 0.00621 0.00261 3.14088 -3.13670 0.00157 0.00201 3.14081 -3.13445 0.00435 -0.00644 3.13795 3.13850 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001744 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.545484e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7603 1.7716 1.4395 1.3688 1.2328 1.3524 1.4141 1.0139 1.5361 1.5218 1.0915 1.4026 1.3939 1.0922 1.0913 1.0914 1.4021 1.4028 1.5037 1.3893 1.0806 1.3999 1.4022 1.3883 1.082 1.0931 1.0932 1.0869 1.3952 1.0787 1.3904 1.0851 1.3937 1.0842 1.3963 1.084 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 119.7373 129.4073 115.2678 115.0235 112.3856 106.4043 110.4937 110.4576 107.0948 110.0327 116.7079 124.5593 118.731 125.5743 119.3052 115.0806 110.4927 109.6546 109.5713 109.0393 109.2179 108.8372 115.8588 120.42 123.7207 117.8531 119.0977 123.0485 119.8103 121.1895 119.0001 123.4976 116.7695 119.7274 120.6414 116.99 122.3681 120.1799 119.6243 120.1958 110.4412 110.4693 111.8543 107.2421 108.3341 108.3511 119.3949 120.3792 120.2252 120.2303 119.4539 120.3157 121.0371 118.9358 120.0265 120.3075 119.4144 120.2778 119.3001 120.3706 120.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 70.0133 -168.9696 -49.5466 -171.9031 7.5946 5.0109 -177.3166 178.3182 -4.0093 -17.4873 163.3686 169.1919 -9.9522 -156.9545 25.2163 84.3839 -93.4453 -35.4337 146.7371 -58.5423 -178.7598 61.8434 63.7029 -56.5146 -175.9114 -178.2651 61.5173 -57.8795 0.5001 -179.8088 -179.028 0.663 179.9108 -0.2029 -0.601 179.2853 179.4322 -0.2552 -0.3293 179.9833 -179.924 -0.2117 -0.1713 179.541 58.8123 -59.6626 179.5544 -120.9296 120.5955 -0.1875 0.1613 -179.916 -179.7275 0.1952 -179.692 0.0168 -0.572 179.1367 179.5019 -0.6293 0.3239 -179.8073 179.9823 0.0601 0.2601 -179.6621 0.356 -179.9352 -179.3532 0.3556 0.15 179.958 -179.7177 0.0903 0.1141 179.9533 -179.5916 0.2476 -0.368 179.7927 179.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 84 84 1885.2070952054 36 36 36 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 -0.0391250451 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.493406 0.000000 2.859787 5.917254 0.000000 6.203803 7.637537 3.575574 0.000000 4.558804 6.836854 2.717482 2.299737 0.000000 4.277121 6.796691 1.439510 2.394416 2.439211 0.000000 2.715325 4.550285 1.368810 4.089047 3.186020 2.429111 0.000000 5.001519 6.999801 2.473046 1.232829 1.352407 1.536082 3.095920 0.000000 4.808709 8.174132 2.371826 3.166264 3.274083 1.521842 3.666574 2.511901 0.000000 2.732150 2.763975 3.673185 6.311600 5.054267 4.888265 2.465371 5.349452 6.041914 0.000000 1.760266 4.033781 2.359413 5.373076 4.052611 3.687155 1.402635 4.301183 4.715598 1.402050 0.000000 4.012713 4.010289 2.445671 3.886589 3.568693 2.879737 1.393915 3.235784 4.338701 2.837717 2.406254 0.000000 5.520831 7.307753 4.076482 2.970112 1.414123 3.818855 4.331634 2.501386 4.584279 5.809161 5.019054 4.534059 0.000000 4.009793 1.771610 4.146066 6.127193 5.260009 5.071668 2.780155 5.378548 6.419603 1.402769 2.376789 2.407603 5.925154 0.000000 4.518839 2.701539 3.691480 5.053337 4.636559 4.266308 2.408004 4.488935 5.718276 2.445447 2.758945 1.389270 5.361014 1.388277 0.000000 3.029099 3.152369 4.876674 7.699074 6.213877 6.201515 3.832510 6.673734 7.214356 1.503720 2.522285 4.341004 6.856978 2.563387 3.841523 0.000000 6.880408 8.251585 5.154535 2.961324 2.478837 4.573419 5.446500 3.066186 5.241669 7.023627 6.280402 5.415179 1.399909 6.960493 6.224071 8.137669 0.000000 5.343728 7.132880 4.650705 4.321951 2.398373 4.780133 4.707575 3.687924 5.550723 5.634280 5.015838 5.047019 1.402222 5.896535 5.637450 6.430350 2.423378 0.000000 7.873414 8.936773 6.429190 4.303009 3.734211 5.947325 6.612469 4.449019 6.604104 7.910988 7.306030 6.539695 2.413222 7.818127 7.176052 8.909345 1.395197 2.780063 0.000000 6.582340 7.926726 6.035478 5.327327 3.684253 6.106656 6.023821 4.896907 6.848902 6.718925 6.261255 6.242699 2.421291 6.897742 6.680432 7.395838 2.796482 1.390401 2.407656 0.000000 7.757900 8.797975 6.812469 5.327519 4.213289 6.608807 6.869173 5.212538 7.311304 7.789235 7.309833 6.908000 2.801025 7.800591 7.387507 8.592155 2.427788 2.417085 1.393713 1.396299 0.000000 4.894128 6.657482 2.088962 2.543586 3.260643 1.091505 2.670983 2.129940 2.155325 5.070488 4.031828 2.678666 4.549405 5.014731 4.023108 6.472747 5.144600 5.574353 6.515761 6.858167 7.269983 0.000000 4.564147 8.494228 2.611236 3.604236 3.111553 2.161638 3.961367 2.787877 1.092191 6.173110 4.796136 4.844928 4.315020 6.727063 6.183732 7.208723 5.072078 5.127262 6.356051 6.398023 6.937843 3.063548 0.000000 5.881000 8.933320 3.327181 2.942941 3.674748 2.150417 4.530150 2.716600 1.091345 6.967282 5.686039 4.976998 4.834145 7.210922 6.364434 8.203496 5.207749 5.967797 6.560821 7.173643 7.437638 2.494591 1.778085 0.000000 4.779642 8.300793 2.624224 4.103018 4.218290 2.149407 3.865038 3.458129 1.091411 6.117837 4.798982 4.606107 5.578516 6.559875 5.936899 7.224137 6.302514 6.461104 7.668170 7.796245 8.335234 2.470095 1.780112 1.775213 0.000000 3.605720 6.491205 2.223560 3.153770 1.013915 2.483335 2.706847 2.006899 3.250664 4.415096 3.325119 3.444690 2.059305 4.863065 4.474504 5.458420 3.339964 2.503817 4.468369 3.889188 4.697651 3.423756 2.932280 3.913903 4.043103 0.000000 4.876180 4.834474 2.737505 3.163013 3.491823 2.594099 2.161167 2.810557 4.068885 3.917991 3.397939 1.080558 4.453838 3.379247 2.133838 5.421423 5.097806 5.231743 6.282567 6.393379 6.857360 2.113265 4.732324 4.493278 4.419590 3.649187 0.000000 5.600841 2.811139 4.579613 5.331842 5.259562 4.920065 3.387021 4.998901 6.404361 3.419870 3.840961 2.141728 5.856342 2.146892 1.082032 4.709047 6.529424 6.206760 7.410536 7.133710 7.691770 4.512568 6.958567 6.923693 6.652692 5.263742 2.448004 0.000000 2.910572 3.899761 5.049202 7.791873 6.049935 6.386890 4.158469 6.713903 7.325777 2.145756 2.822135 4.820934 6.551522 3.276764 4.464553 1.093132 7.873077 5.935151 8.543644 6.814761 8.088869 6.821466 7.162476 8.324879 7.430536 5.235299 5.881305 5.361355 0.000000 2.928420 3.894249 5.054683 8.191675 6.756679 6.439779 4.162820 7.125553 7.295649 2.146167 2.828195 4.826560 7.539504 3.275311 4.467392 1.093211 8.852304 7.180242 9.705001 8.220334 9.435314 6.694570 7.291816 8.327925 7.149638 5.938211 5.889548 5.364584 1.760251 0.000000 4.114056 2.601723 5.781959 8.384008 6.990919 7.039381 4.622107 7.435568 8.144612 2.158578 3.431330 4.868828 7.533843 2.691711 4.076857 1.086942 8.752793 7.063588 9.443918 7.917650 9.079571 7.217535 8.194595 9.099675 8.166896 6.311403 5.927381 4.757747 1.767449 1.767702 0.000000 7.291259 8.631318 5.198648 2.329180 2.737195 4.340894 5.603403 2.828945 4.919023 7.434706 6.620811 5.468983 2.156526 7.289048 6.387751 8.660556 1.078674 3.404152 2.150654 3.875096 3.402818 4.774655 4.904777 4.683587 5.985797 3.720710 4.954198 6.618084 8.502828 9.320410 9.292108 0.000000 4.434710 6.611844 4.252206 4.783982 2.592274 4.701000 4.229661 3.915677 5.472325 4.885177 4.277618 4.781343 2.154047 5.350989 5.312980 5.538298 3.403586 1.085067 3.865118 2.152589 3.401890 5.545841 4.992580 6.069850 6.262032 2.256194 5.175077 6.021883 4.966184 6.251055 6.222908 4.298135 0.000000 8.898300 9.765854 7.290241 4.752075 4.614208 6.661158 7.501943 5.132539 7.259768 8.876083 8.278907 7.325513 3.390928 8.693687 7.959403 9.919335 2.141458 3.864246 1.084207 3.392941 2.151795 7.141788 7.071419 7.073179 8.338855 5.427777 6.952064 8.092031 9.587391 10.723198 10.426473 2.462838 4.949289 0.000000 6.771268 8.057051 6.659939 6.336459 4.539890 6.910902 6.554683 5.812263 7.651732 6.900774 6.573279 6.843767 3.399675 7.166424 7.144220 7.370029 3.880438 2.142118 3.393995 1.083990 2.156607 7.689468 7.137182 8.063268 8.545934 4.561344 7.126214 7.630952 6.671422 8.213131 7.834658 4.959054 2.470488 4.294784 0.000000 8.712514 9.533889 7.883518 6.336152 5.296854 7.690189 7.898942 6.282190 8.379564 8.677942 8.281253 7.901374 3.884732 8.661193 8.292826 9.403283 3.408759 3.399782 2.155026 2.156918 1.083711 8.336305 7.985631 8.478556 9.408971 5.760336 7.857358 8.542676 8.852568 10.281275 9.828371 4.296275 4.298477 2.484171 2.490077 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.934,1.2115,2.3482;4.0769,-2.2013,-1.3852;.2769,2.0573,.1763;-2.5858,1.4979,-1.8916;-1.9918,.5624,.1235;-.7738,2.5097,-.6975;1.1316,1.0735,-.2422;-1.8725,1.4531,-.8872;-1.3492,3.7674,-.0626;2.9509,-.4481,.4309;2.0173,.5584,.7157;1.1678,.555,-1.5356;-2.8542,-.5522,.2407;2.9504,-.9278,-.8873;2.0794,-.4438,-1.854;3.8732,-.9569,1.504;-3.9988,-.7294,-.5456;-2.5275,-1.5036,1.2175;-4.7935,-1.8599,-.3531;-3.3319,-2.6227,1.4015;-4.4694,-2.81,.6136;-.3752,2.7394,-1.6874;-1.7226,3.5525,.941;-2.1701,4.145,-.6746;-.5742,4.5334,-.0012;-1.3033,.6515,.8624;.4958,.9145,-2.3016;2.1058,-.8431,-2.8593;3.2984,-1.3594,2.3422;4.4902,-.1436,1.8951;4.5317,-1.7387,1.1343;-4.2677,.0029,-1.2905;-1.641,-1.3602,1.8265;-5.6777,-1.9902,-.9669;-3.0665,-3.3502,2.16;-5.0948,-3.6838,.7545; 0.3282738 0.1590596 0.1388788 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= 568 RedAO= T EigKep= 1.30D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.24D-07 NBFU= 566 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= 578 577 577 577 578 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67641672741 -1744.67641673 1 1.738939610342e+03 -7.876175241209e+03 2.507379562709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11107 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.05D-14 1.00D-09 XBig12= 2.46D+02 5.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.05D-14 1.00D-09 XBig12= 3.78D+01 8.45D-01. 108 vectors produced by pass 2 Test12= 4.05D-14 1.00D-09 XBig12= 2.52D-01 3.74D-02. 108 vectors produced by pass 3 Test12= 4.05D-14 1.00D-09 XBig12= 9.86D-04 2.42D-03. 108 vectors produced by pass 4 Test12= 4.05D-14 1.00D-09 XBig12= 3.38D-06 1.99D-04. 103 vectors produced by pass 5 Test12= 4.05D-14 1.00D-09 XBig12= 8.15D-09 8.71D-06. 48 vectors produced by pass 6 Test12= 4.05D-14 1.00D-09 XBig12= 1.19D-11 2.49D-07. 3 vectors produced by pass 7 Test12= 4.05D-14 1.00D-09 XBig12= 1.67D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 694 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.856 -17.000 336.674 28.741 -16.132 333.433 328.929 -21.149 349.629 34.991 -12.689 363.512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22873.900S Tue Sep 6 20:59:31 2022 -101.56214 -101.55934 -19.17503 -19.11421 -14.36523 -10.29514 -10.25927 -10.24988 -10.24589 -10.24257 -10.23044 -10.21452 -10.19333 -10.18980 -10.18058 -10.17959 -10.17902 -10.17774 -10.17474 -10.16937 -10.16806 -9.47686 -9.47397 -7.24141 -7.23844 -7.23189 -7.23114 -7.22888 -7.22854 -1.09299 -1.05980 -0.95833 -0.91383 -0.87842 -0.85933 -0.83474 -0.80141 -0.78213 -0.75667 -0.75454 -0.72874 -0.70225 -0.67026 -0.64214 -0.62513 -0.61374 -0.60406 -0.57499 -0.55512 -0.54999 -0.52215 -0.50800 -0.49715 -0.48402 -0.46628 -0.46223 -0.45380 -0.44591 -0.44358 -0.43764 -0.43354 -0.42573 -0.42452 -0.41067 -0.40679 -0.39872 -0.38970 -0.38508 -0.38181 -0.37622 -0.37335 -0.36898 -0.36001 -0.35242 -0.34424 -0.32644 -0.32378 -0.32122 -0.31765 -0.28111 -0.26448 -0.26107 -0.23994 -0.23599 -0.04004 -0.02907 -0.02127 -0.01928 -0.01343 0.00278 0.01129 0.01423 0.01800 0.02214 0.02940 0.03403 0.03586 0.04170 0.04348 0.04875 0.04991 0.05390 0.05728 0.06239 0.06718 0.06778 0.07303 0.07641 0.07844 0.08125 0.08839 0.09143 0.09373 0.09723 0.09944 0.10216 0.10402 0.10786 0.11545 0.11791 0.12315 0.12660 0.13017 0.13303 0.13322 0.13523 0.13858 0.14343 0.14665 0.14905 0.15585 0.15664 0.16144 0.16528 0.16592 0.17139 0.17310 0.17442 0.18027 0.18106 0.18487 0.18889 0.19115 0.19291 0.19609 0.19876 0.20390 0.20668 0.20973 0.21111 0.21262 0.21532 0.21831 0.21987 0.22475 0.22885 0.23054 0.23423 0.23666 0.23946 0.24268 0.24405 0.24470 0.24946 0.25193 0.25431 0.25947 0.26195 0.26552 0.26633 0.26960 0.27499 0.27746 0.28314 0.28979 0.29029 0.29157 0.29475 0.29622 0.29788 0.30229 0.30657 0.30921 0.31241 0.32119 0.32210 0.32358 0.32977 0.33897 0.34440 0.34639 0.35013 0.35654 0.36305 0.36882 0.37438 0.37818 0.38423 0.38961 0.40238 0.41064 0.41530 0.43162 0.43292 0.43782 0.44657 0.45152 0.46054 0.46872 0.46939 0.47964 0.48079 0.49736 0.50046 0.50954 0.51716 0.52194 0.52921 0.53446 0.53570 0.54406 0.54892 0.55144 0.55462 0.56075 0.56910 0.57301 0.57548 0.58135 0.58808 0.59584 0.59965 0.60570 0.61550 0.61833 0.62218 0.62487 0.63555 0.63979 0.64815 0.65010 0.65821 0.66419 0.67230 0.67588 0.68032 0.68394 0.69020 0.69421 0.70219 0.70470 0.71030 0.71653 0.72118 0.72513 0.72810 0.74150 0.74473 0.74889 0.75381 0.75865 0.77373 0.78720 0.78975 0.80218 0.80245 0.81845 0.82568 0.83285 0.83522 0.84422 0.84842 0.85163 0.85944 0.86063 0.86456 0.86989 0.87306 0.87796 0.88315 0.89073 0.90362 0.90828 0.91179 0.91597 0.91919 0.94105 0.94607 0.95008 0.95988 0.96452 0.97761 0.98212 0.98824 0.99548 1.00470 1.01689 1.01980 1.03073 1.03742 1.04119 1.04759 1.05484 1.06464 1.07207 1.08667 1.09429 1.10086 1.11442 1.12684 1.13962 1.14521 1.15100 1.16855 1.20277 1.21482 1.21900 1.23378 1.24099 1.24847 1.26652 1.26908 1.28338 1.28588 1.30962 1.31833 1.33306 1.33756 1.34342 1.35832 1.36357 1.37119 1.39991 1.41816 1.46401 1.46922 1.47259 1.48295 1.49787 1.50340 1.50855 1.51219 1.52078 1.53723 1.54849 1.55772 1.56561 1.56681 1.56878 1.57123 1.57606 1.57919 1.59018 1.59595 1.60526 1.62542 1.62965 1.64556 1.65297 1.66013 1.66263 1.67443 1.67741 1.69448 1.70470 1.71380 1.72062 1.73373 1.74398 1.76274 1.76760 1.78191 1.78468 1.79734 1.82463 1.82929 1.83731 1.84684 1.85724 1.86689 1.87320 1.87517 1.88012 1.89821 1.90558 1.90969 1.91875 1.92957 1.94527 1.95279 1.97345 1.97641 1.98003 1.98125 1.99326 2.00040 2.01071 2.01543 2.02472 2.05136 2.05767 2.08140 2.09244 2.10724 2.13636 2.14689 2.15894 2.17433 2.18237 2.20277 2.21440 2.24790 2.25532 2.26055 2.26975 2.28038 2.29581 2.30072 2.33614 2.34965 2.35500 2.37293 2.37734 2.39559 2.39813 2.41815 2.42606 2.44180 2.45796 2.46859 2.47585 2.49672 2.50696 2.51448 2.53436 2.54842 2.56556 2.56884 2.57799 2.58239 2.59149 2.60192 2.63541 2.63838 2.63897 2.64634 2.66942 2.67953 2.68111 2.70161 2.70530 2.71564 2.72613 2.73325 2.75177 2.75380 2.75849 2.76663 2.77047 2.77746 2.80003 2.80487 2.81330 2.82011 2.83371 2.84547 2.84908 2.85613 2.88097 2.88791 2.89522 2.91249 2.91727 2.93264 2.93679 2.93836 2.95913 2.98634 3.02705 3.03724 3.05365 3.06957 3.08204 3.10034 3.10469 3.13104 3.16413 3.17883 3.18505 3.21377 3.22592 3.26149 3.27244 3.32900 3.34506 3.35319 3.36443 3.37709 3.40164 3.44102 3.44665 3.49024 3.52682 3.54922 3.60162 3.61876 3.62704 3.66657 3.80258 3.80928 3.82334 3.82682 3.85373 3.89666 3.92630 3.96209 3.98611 3.99682 4.05216 4.06397 4.09705 4.15638 4.15846 4.17927 4.21751 4.28416 4.34122 4.82949 4.84542 4.85248 5.04798 5.10610 5.15076 5.26772 5.42665 5.76274 5.84830 9.77941 9.83238 23.49082 23.61892 23.80381 23.86786 23.88846 23.91932 23.94880 23.95779 23.95892 23.97802 24.02129 24.04111 24.06542 24.09796 24.15347 24.19282 25.83674 25.93502 26.17669 26.27350 26.62349 26.78140 35.63703 49.96935 50.02181 215.77302 215.83433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.300446 0.390748 0.030497 -0.446071 0.102920 -0.496989 -1.165213 0.456741 -0.699342 0.337479 0.411009 0.042171 -0.095242 0.214890 -0.618311 -0.928235 0.516479 -0.169153 -0.522289 -0.433684 -0.148595 0.246362 0.185870 0.188346 0.180546 0.329287 0.190088 0.188055 0.194790 0.197669 0.171910 0.174618 0.171353 0.167810 0.168116 0.164925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N C C C C C C C C C C C C C C C C 0.300446 0.390748 0.030497 -0.446071 0.432208 -0.250627 -1.165213 0.456741 -0.144581 0.337479 0.411009 0.232259 -0.095242 0.214890 -0.430256 -0.363865 0.691097 0.002200 -0.354479 -0.265568 0.016329 -0.00000 2.26688724e-01 2.97537910e-02 9.88286992e-01 3.18855972e+02 -1.69996720e+01 3.36673768e+02 2.87412553e+01 -1.61316409e+01 3.33432915e+02 -4.0967 -0.0015 -0.0007 -0.0003 2.6694 5.9792 16.5074 21.2322 31.2504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7974 20.0435 31.1803 52.4089 73.6293 91.1674 106.8102 123.9636 129.7078 134.1814 193.7671 217.6423 231.0041 244.2467 254.6879 269.2681 289.4791 320.5243 336.3451 348.4424 356.9202 387.5006 415.6162 449.8373 502.8679 514.2363 519.5750 528.9837 578.4846 586.4262 616.3375 631.0221 662.4857 680.0851 701.4303 707.8813 726.7043 750.3414 769.0153 778.7519 820.4614 842.7173 858.4687 885.0037 918.6981 937.6396 957.6455 987.5778 997.2654 1004.9651 1011.3432 1035.1729 1048.6847 1051.8765 1069.7490 1076.5514 1097.7417 1111.8027 1147.0327 1176.4326 1200.7265 1200.8745 1236.5594 1240.5319 1273.7272 1281.0401 1303.9793 1336.6350 1346.7067 1353.4554 1389.2938 1404.8160 1407.4471 1427.7932 1461.3143 1465.5701 1469.6856 1474.4546 1479.1696 1494.3557 1519.8924 1564.4287 1596.8481 1619.6679 1630.6020 1639.1190 1664.5772 3042.5625 3044.8788 3087.2234 3092.0685 3122.5513 3127.0900 3154.7343 3166.4517 3173.9941 3183.2496 3195.2651 3205.7629 3224.9953 3242.1271 3569.1058 6.2025 4.6770 6.4193 6.8570 6.3718 2.4656 4.8682 4.2656 1.4058 5.6378 4.7930 3.2093 5.4115 1.5578 3.6049 4.7560 4.3615 4.3268 5.6840 7.5138 6.1852 7.5513 2.9247 6.7754 4.9807 4.0129 3.3059 4.7163 4.2823 4.9459 5.4143 6.3328 1.5544 2.5590 1.9859 5.5186 5.1510 3.4688 1.9137 6.2757 1.4640 1.2655 4.3155 3.0501 1.4980 3.5726 1.3159 1.3635 2.2542 1.2932 5.8191 2.0939 2.0770 1.4831 2.4592 6.1073 2.5051 1.6130 2.3381 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Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/cl #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 clomeprop CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 84 84 1885.2070952054 36 36 36 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 -0.0391250451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.493406 0.000000 2.859787 5.917254 0.000000 6.203803 7.637537 3.575574 0.000000 4.558804 6.836854 2.717482 2.299737 0.000000 4.277121 6.796691 1.439510 2.394416 2.439211 0.000000 2.715325 4.550285 1.368810 4.089047 3.186020 2.429111 0.000000 5.001519 6.999801 2.473046 1.232829 1.352407 1.536082 3.095920 0.000000 4.808709 8.174132 2.371826 3.166264 3.274083 1.521842 3.666574 2.511901 0.000000 2.732150 2.763975 3.673185 6.311600 5.054267 4.888265 2.465371 5.349452 6.041914 0.000000 1.760266 4.033781 2.359413 5.373076 4.052611 3.687155 1.402635 4.301183 4.715598 1.402050 0.000000 4.012713 4.010289 2.445671 3.886589 3.568693 2.879737 1.393915 3.235784 4.338701 2.837717 2.406254 0.000000 5.520831 7.307753 4.076482 2.970112 1.414123 3.818855 4.331634 2.501386 4.584279 5.809161 5.019054 4.534059 0.000000 4.009793 1.771610 4.146066 6.127193 5.260009 5.071668 2.780155 5.378548 6.419603 1.402769 2.376789 2.407603 5.925154 0.000000 4.518839 2.701539 3.691480 5.053337 4.636559 4.266308 2.408004 4.488935 5.718276 2.445447 2.758945 1.389270 5.361014 1.388277 0.000000 3.029099 3.152369 4.876674 7.699074 6.213877 6.201515 3.832510 6.673734 7.214356 1.503720 2.522285 4.341004 6.856978 2.563387 3.841523 0.000000 6.880408 8.251585 5.154535 2.961324 2.478837 4.573419 5.446500 3.066186 5.241669 7.023627 6.280402 5.415179 1.399909 6.960493 6.224071 8.137669 0.000000 5.343728 7.132880 4.650705 4.321951 2.398373 4.780133 4.707575 3.687924 5.550723 5.634280 5.015838 5.047019 1.402222 5.896535 5.637450 6.430350 2.423378 0.000000 7.873414 8.936773 6.429190 4.303009 3.734211 5.947325 6.612469 4.449019 6.604104 7.910988 7.306030 6.539695 2.413222 7.818127 7.176052 8.909345 1.395197 2.780063 0.000000 6.582340 7.926726 6.035478 5.327327 3.684253 6.106656 6.023821 4.896907 6.848902 6.718925 6.261255 6.242699 2.421291 6.897742 6.680432 7.395838 2.796482 1.390401 2.407656 0.000000 7.757900 8.797975 6.812469 5.327519 4.213289 6.608807 6.869173 5.212538 7.311304 7.789235 7.309833 6.908000 2.801025 7.800591 7.387507 8.592155 2.427788 2.417085 1.393713 1.396299 0.000000 4.894128 6.657482 2.088962 2.543586 3.260643 1.091505 2.670983 2.129940 2.155325 5.070488 4.031828 2.678666 4.549405 5.014731 4.023108 6.472747 5.144600 5.574353 6.515761 6.858167 7.269983 0.000000 4.564147 8.494228 2.611236 3.604236 3.111553 2.161638 3.961367 2.787877 1.092191 6.173110 4.796136 4.844928 4.315020 6.727063 6.183732 7.208723 5.072078 5.127262 6.356051 6.398023 6.937843 3.063548 0.000000 5.881000 8.933320 3.327181 2.942941 3.674748 2.150417 4.530150 2.716600 1.091345 6.967282 5.686039 4.976998 4.834145 7.210922 6.364434 8.203496 5.207749 5.967797 6.560821 7.173643 7.437638 2.494591 1.778085 0.000000 4.779642 8.300793 2.624224 4.103018 4.218290 2.149407 3.865038 3.458129 1.091411 6.117837 4.798982 4.606107 5.578516 6.559875 5.936899 7.224137 6.302514 6.461104 7.668170 7.796245 8.335234 2.470095 1.780112 1.775213 0.000000 3.605720 6.491205 2.223560 3.153770 1.013915 2.483335 2.706847 2.006899 3.250664 4.415096 3.325119 3.444690 2.059305 4.863065 4.474504 5.458420 3.339964 2.503817 4.468369 3.889188 4.697651 3.423756 2.932280 3.913903 4.043103 0.000000 4.876180 4.834474 2.737505 3.163013 3.491823 2.594099 2.161167 2.810557 4.068885 3.917991 3.397939 1.080558 4.453838 3.379247 2.133838 5.421423 5.097806 5.231743 6.282567 6.393379 6.857360 2.113265 4.732324 4.493278 4.419590 3.649187 0.000000 5.600841 2.811139 4.579613 5.331842 5.259562 4.920065 3.387021 4.998901 6.404361 3.419870 3.840961 2.141728 5.856342 2.146892 1.082032 4.709047 6.529424 6.206760 7.410536 7.133710 7.691770 4.512568 6.958567 6.923693 6.652692 5.263742 2.448004 0.000000 2.910572 3.899761 5.049202 7.791873 6.049935 6.386890 4.158469 6.713903 7.325777 2.145756 2.822135 4.820934 6.551522 3.276764 4.464553 1.093132 7.873077 5.935151 8.543644 6.814761 8.088869 6.821466 7.162476 8.324879 7.430536 5.235299 5.881305 5.361355 0.000000 2.928420 3.894249 5.054683 8.191675 6.756679 6.439779 4.162820 7.125553 7.295649 2.146167 2.828195 4.826560 7.539504 3.275311 4.467392 1.093211 8.852304 7.180242 9.705001 8.220334 9.435314 6.694570 7.291816 8.327925 7.149638 5.938211 5.889548 5.364584 1.760251 0.000000 4.114056 2.601723 5.781959 8.384008 6.990919 7.039381 4.622107 7.435568 8.144612 2.158578 3.431330 4.868828 7.533843 2.691711 4.076857 1.086942 8.752793 7.063588 9.443918 7.917650 9.079571 7.217535 8.194595 9.099675 8.166896 6.311403 5.927381 4.757747 1.767449 1.767702 0.000000 7.291259 8.631318 5.198648 2.329180 2.737195 4.340894 5.603403 2.828945 4.919023 7.434706 6.620811 5.468983 2.156526 7.289048 6.387751 8.660556 1.078674 3.404152 2.150654 3.875096 3.402818 4.774655 4.904777 4.683587 5.985797 3.720710 4.954198 6.618084 8.502828 9.320410 9.292108 0.000000 4.434710 6.611844 4.252206 4.783982 2.592274 4.701000 4.229661 3.915677 5.472325 4.885177 4.277618 4.781343 2.154047 5.350989 5.312980 5.538298 3.403586 1.085067 3.865118 2.152589 3.401890 5.545841 4.992580 6.069850 6.262032 2.256194 5.175077 6.021883 4.966184 6.251055 6.222908 4.298135 0.000000 8.898300 9.765854 7.290241 4.752075 4.614208 6.661158 7.501943 5.132539 7.259768 8.876083 8.278907 7.325513 3.390928 8.693687 7.959403 9.919335 2.141458 3.864246 1.084207 3.392941 2.151795 7.141788 7.071419 7.073179 8.338855 5.427777 6.952064 8.092031 9.587391 10.723198 10.426473 2.462838 4.949289 0.000000 6.771268 8.057051 6.659939 6.336459 4.539890 6.910902 6.554683 5.812263 7.651732 6.900774 6.573279 6.843767 3.399675 7.166424 7.144220 7.370029 3.880438 2.142118 3.393995 1.083990 2.156607 7.689468 7.137182 8.063268 8.545934 4.561344 7.126214 7.630952 6.671422 8.213131 7.834658 4.959054 2.470488 4.294784 0.000000 8.712514 9.533889 7.883518 6.336152 5.296854 7.690189 7.898942 6.282190 8.379564 8.677942 8.281253 7.901374 3.884732 8.661193 8.292826 9.403283 3.408759 3.399782 2.155026 2.156918 1.083711 8.336305 7.985631 8.478556 9.408971 5.760336 7.857358 8.542676 8.852568 10.281275 9.828371 4.296275 4.298477 2.484171 2.490077 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.934,1.2115,2.3482;4.0769,-2.2013,-1.3852;.2769,2.0573,.1763;-2.5858,1.4979,-1.8916;-1.9918,.5624,.1235;-.7738,2.5097,-.6975;1.1316,1.0735,-.2422;-1.8725,1.4531,-.8872;-1.3492,3.7674,-.0626;2.9509,-.4481,.4309;2.0173,.5584,.7157;1.1678,.555,-1.5356;-2.8542,-.5522,.2407;2.9504,-.9278,-.8873;2.0794,-.4438,-1.854;3.8732,-.9569,1.504;-3.9988,-.7294,-.5456;-2.5275,-1.5036,1.2175;-4.7935,-1.8599,-.3531;-3.3319,-2.6227,1.4015;-4.4694,-2.81,.6136;-.3752,2.7394,-1.6874;-1.7226,3.5525,.941;-2.1701,4.145,-.6746;-.5742,4.5334,-.0012;-1.3033,.6515,.8624;.4958,.9145,-2.3016;2.1058,-.8431,-2.8593;3.2984,-1.3594,2.3422;4.4902,-.1436,1.8951;4.5317,-1.7387,1.1343;-4.2677,.0029,-1.2905;-1.641,-1.3602,1.8265;-5.6777,-1.9902,-.9669;-3.0665,-3.3502,2.16;-5.0948,-3.6838,.7545; 0.3282738 0.1590596 0.1388788 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= 568 RedAO= T EigKep= 1.30D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.24D-07 NBFU= 566 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= 578 577 577 577 578 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67641672743 -1744.67641673 1 1.738939609884e+03 -7.876175240718e+03 2.507379562676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.300446 0.390748 0.030497 -0.446070 0.102920 -0.496989 -1.165213 0.456741 -0.699342 0.337479 0.411009 0.042171 -0.095242 0.214890 -0.618311 -0.928235 0.516479 -0.169153 -0.522289 -0.433684 -0.148596 0.246362 0.185870 0.188346 0.180546 0.329287 0.190088 0.188055 0.194790 0.197669 0.171910 0.174618 0.171353 0.167810 0.168116 0.164925 -0.00000 0.5762 0.0756 2.5120 2.5783 -145.3241 -131.5876 -139.3090 6.7579 -5.0564 -4.9770 -6.5839 7.1527 -0.5688 6.7579 -5.0564 -4.9770 -2.2899 34.0207 8.8152 -29.8848 -32.1526 32.3409 28.8118 -12.5157 14.5549 -19.0005 -6875.0465 -2597.0002 -1478.6383 183.3966 194.3002 9.2219 -62.3236 -40.3913 31.9809 -1540.0161 -1483.5930 -703.2217 9.6082 -45.9531 17.9752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-09-06T00:00:00.000 0 Wavefunction clomepropCONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.6764167 RMSD=6.256e-09 Dipole=-0.2109384,-0.2189554,0.9677529 Quadrupole=-4.6405863,3.6129352,1.0276511,4.359725,4.8128233,4.3915166 PG=C01 [X(C16H15Cl2N1O2)] 0 -1.8210280409 -1.6407744243 2.1241245444 0 -3.9808031529 2.4517526263 -0.8362974008 0 -0.2103765547 -2.0641986097 -0.2007189894 0 2.6252136486 -1.1405896403 -2.1733070978 0 2.0759841936 -0.6086151066 -0.0044045722 0 0.8201071962 -2.3480671864 -1.1649339398 0 -1.0592188129 -1.0099096805 -0.4046396573 0 1.9289250189 -1.2850202047 -1.1662370691 0 1.3897578444 -3.7103846074 -0.7967057825 0 -2.8477858414 0.3689606681 0.5841970964 0 -1.9225729909 -0.6823443289 0.6511559183 0 -1.1098386067 -0.2498585501 -1.572012514 0 2.9543174128 0.4538849372 0.3108242008 0 -2.8626758569 1.0953785685 -0.615743305 0 -2.0137536208 0.8002107532 -1.6738164211 0 -3.7459717501 0.6683146756 1.7524534804 0 4.0881496237 0.7697417421 -0.4470712316 0 2.6556100115 1.2005981826 1.4594847231 0 4.900169297 1.8339008576 -0.0536690549 0 3.477083231 2.2550845741 1.8421782847 0 4.6038871242 2.5812291077 1.0848180525 0 0.4025953993 -2.3774403937 -2.1730037059 0 1.7821919135 -3.6979474982 0.2224712459 0 2.1957101316 -3.9695834011 -1.4853942667 0 0.6061545049 -4.4664689706 -0.8707400903 0 1.3985010665 -0.8330406837 0.7157856807 0 -0.4549844465 -0.4600409914 -2.4054363891 0 -2.0514290289 1.3873760348 -2.5818975543 0 -3.1525092332 0.8950419593 2.6420238208 0 -4.3667801974 -0.199694872 1.9896579748 0 -4.4004361066 1.5130544203 1.5536228905 0 4.3355312724 0.1935099357 -1.324736524 0 1.7773993167 0.9499341394 2.0453898328 0 5.7758489544 2.0726875725 -0.6466883847 0 3.2333398583 2.8239497779 2.7321310531 0 5.2425373168 3.4051730509 1.38091339 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.821,-1.6408,2.1241;-3.9808,2.4518,-.8363;-.2104,-2.0642,-.2007;2.6252,-1.1406,-2.1733;2.076,-.6086,-.0044;.8201,-2.3481,-1.1649;-1.0592,-1.0099,-.4046;1.9289,-1.285,-1.1662;1.3898,-3.7104,-.7967;-2.8478,.369,.5842;-1.9226,-.6823,.6512;-1.1098,-.2499,-1.572;2.9543,.4539,.3108;-2.8627,1.0954,-.6157;-2.0138,.8002,-1.6738;-3.746,.6683,1.7525;4.0881,.7697,-.4471;2.6556,1.2006,1.4595;4.9002,1.8339,-.0537;3.4771,2.2551,1.8422;4.6039,2.5812,1.0848;.4026,-2.3774,-2.173;1.7822,-3.6979,.2225;2.1957,-3.9696,-1.4854;.6062,-4.4665,-.8707;1.3985,-.833,.7158;-.455,-.46,-2.4054;-2.0514,1.3874,-2.5819;-3.1525,.895,2.642;-4.3668,-.1997,1.9897;-4.4004,1.5131,1.5536;4.3355,.1935,-1.3247;1.7774,.9499,2.0454;5.7758,2.0727,-.6467;3.2333,2.8239,2.7321;5.2425,3.4052,1.3809; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/cl #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 clomeprop CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 84 84 1885.2070952054 36 36 36 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 -0.0391250451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.493406 0.000000 2.859787 5.917254 0.000000 6.203803 7.637537 3.575574 0.000000 4.558804 6.836854 2.717482 2.299737 0.000000 4.277121 6.796691 1.439510 2.394416 2.439211 0.000000 2.715325 4.550285 1.368810 4.089047 3.186020 2.429111 0.000000 5.001519 6.999801 2.473046 1.232829 1.352407 1.536082 3.095920 0.000000 4.808709 8.174132 2.371826 3.166264 3.274083 1.521842 3.666574 2.511901 0.000000 2.732150 2.763975 3.673185 6.311600 5.054267 4.888265 2.465371 5.349452 6.041914 0.000000 1.760266 4.033781 2.359413 5.373076 4.052611 3.687155 1.402635 4.301183 4.715598 1.402050 0.000000 4.012713 4.010289 2.445671 3.886589 3.568693 2.879737 1.393915 3.235784 4.338701 2.837717 2.406254 0.000000 5.520831 7.307753 4.076482 2.970112 1.414123 3.818855 4.331634 2.501386 4.584279 5.809161 5.019054 4.534059 0.000000 4.009793 1.771610 4.146066 6.127193 5.260009 5.071668 2.780155 5.378548 6.419603 1.402769 2.376789 2.407603 5.925154 0.000000 4.518839 2.701539 3.691480 5.053337 4.636559 4.266308 2.408004 4.488935 5.718276 2.445447 2.758945 1.389270 5.361014 1.388277 0.000000 3.029099 3.152369 4.876674 7.699074 6.213877 6.201515 3.832510 6.673734 7.214356 1.503720 2.522285 4.341004 6.856978 2.563387 3.841523 0.000000 6.880408 8.251585 5.154535 2.961324 2.478837 4.573419 5.446500 3.066186 5.241669 7.023627 6.280402 5.415179 1.399909 6.960493 6.224071 8.137669 0.000000 5.343728 7.132880 4.650705 4.321951 2.398373 4.780133 4.707575 3.687924 5.550723 5.634280 5.015838 5.047019 1.402222 5.896535 5.637450 6.430350 2.423378 0.000000 7.873414 8.936773 6.429190 4.303009 3.734211 5.947325 6.612469 4.449019 6.604104 7.910988 7.306030 6.539695 2.413222 7.818127 7.176052 8.909345 1.395197 2.780063 0.000000 6.582340 7.926726 6.035478 5.327327 3.684253 6.106656 6.023821 4.896907 6.848902 6.718925 6.261255 6.242699 2.421291 6.897742 6.680432 7.395838 2.796482 1.390401 2.407656 0.000000 7.757900 8.797975 6.812469 5.327519 4.213289 6.608807 6.869173 5.212538 7.311304 7.789235 7.309833 6.908000 2.801025 7.800591 7.387507 8.592155 2.427788 2.417085 1.393713 1.396299 0.000000 4.894128 6.657482 2.088962 2.543586 3.260643 1.091505 2.670983 2.129940 2.155325 5.070488 4.031828 2.678666 4.549405 5.014731 4.023108 6.472747 5.144600 5.574353 6.515761 6.858167 7.269983 0.000000 4.564147 8.494228 2.611236 3.604236 3.111553 2.161638 3.961367 2.787877 1.092191 6.173110 4.796136 4.844928 4.315020 6.727063 6.183732 7.208723 5.072078 5.127262 6.356051 6.398023 6.937843 3.063548 0.000000 5.881000 8.933320 3.327181 2.942941 3.674748 2.150417 4.530150 2.716600 1.091345 6.967282 5.686039 4.976998 4.834145 7.210922 6.364434 8.203496 5.207749 5.967797 6.560821 7.173643 7.437638 2.494591 1.778085 0.000000 4.779642 8.300793 2.624224 4.103018 4.218290 2.149407 3.865038 3.458129 1.091411 6.117837 4.798982 4.606107 5.578516 6.559875 5.936899 7.224137 6.302514 6.461104 7.668170 7.796245 8.335234 2.470095 1.780112 1.775213 0.000000 3.605720 6.491205 2.223560 3.153770 1.013915 2.483335 2.706847 2.006899 3.250664 4.415096 3.325119 3.444690 2.059305 4.863065 4.474504 5.458420 3.339964 2.503817 4.468369 3.889188 4.697651 3.423756 2.932280 3.913903 4.043103 0.000000 4.876180 4.834474 2.737505 3.163013 3.491823 2.594099 2.161167 2.810557 4.068885 3.917991 3.397939 1.080558 4.453838 3.379247 2.133838 5.421423 5.097806 5.231743 6.282567 6.393379 6.857360 2.113265 4.732324 4.493278 4.419590 3.649187 0.000000 5.600841 2.811139 4.579613 5.331842 5.259562 4.920065 3.387021 4.998901 6.404361 3.419870 3.840961 2.141728 5.856342 2.146892 1.082032 4.709047 6.529424 6.206760 7.410536 7.133710 7.691770 4.512568 6.958567 6.923693 6.652692 5.263742 2.448004 0.000000 2.910572 3.899761 5.049202 7.791873 6.049935 6.386890 4.158469 6.713903 7.325777 2.145756 2.822135 4.820934 6.551522 3.276764 4.464553 1.093132 7.873077 5.935151 8.543644 6.814761 8.088869 6.821466 7.162476 8.324879 7.430536 5.235299 5.881305 5.361355 0.000000 2.928420 3.894249 5.054683 8.191675 6.756679 6.439779 4.162820 7.125553 7.295649 2.146167 2.828195 4.826560 7.539504 3.275311 4.467392 1.093211 8.852304 7.180242 9.705001 8.220334 9.435314 6.694570 7.291816 8.327925 7.149638 5.938211 5.889548 5.364584 1.760251 0.000000 4.114056 2.601723 5.781959 8.384008 6.990919 7.039381 4.622107 7.435568 8.144612 2.158578 3.431330 4.868828 7.533843 2.691711 4.076857 1.086942 8.752793 7.063588 9.443918 7.917650 9.079571 7.217535 8.194595 9.099675 8.166896 6.311403 5.927381 4.757747 1.767449 1.767702 0.000000 7.291259 8.631318 5.198648 2.329180 2.737195 4.340894 5.603403 2.828945 4.919023 7.434706 6.620811 5.468983 2.156526 7.289048 6.387751 8.660556 1.078674 3.404152 2.150654 3.875096 3.402818 4.774655 4.904777 4.683587 5.985797 3.720710 4.954198 6.618084 8.502828 9.320410 9.292108 0.000000 4.434710 6.611844 4.252206 4.783982 2.592274 4.701000 4.229661 3.915677 5.472325 4.885177 4.277618 4.781343 2.154047 5.350989 5.312980 5.538298 3.403586 1.085067 3.865118 2.152589 3.401890 5.545841 4.992580 6.069850 6.262032 2.256194 5.175077 6.021883 4.966184 6.251055 6.222908 4.298135 0.000000 8.898300 9.765854 7.290241 4.752075 4.614208 6.661158 7.501943 5.132539 7.259768 8.876083 8.278907 7.325513 3.390928 8.693687 7.959403 9.919335 2.141458 3.864246 1.084207 3.392941 2.151795 7.141788 7.071419 7.073179 8.338855 5.427777 6.952064 8.092031 9.587391 10.723198 10.426473 2.462838 4.949289 0.000000 6.771268 8.057051 6.659939 6.336459 4.539890 6.910902 6.554683 5.812263 7.651732 6.900774 6.573279 6.843767 3.399675 7.166424 7.144220 7.370029 3.880438 2.142118 3.393995 1.083990 2.156607 7.689468 7.137182 8.063268 8.545934 4.561344 7.126214 7.630952 6.671422 8.213131 7.834658 4.959054 2.470488 4.294784 0.000000 8.712514 9.533889 7.883518 6.336152 5.296854 7.690189 7.898942 6.282190 8.379564 8.677942 8.281253 7.901374 3.884732 8.661193 8.292826 9.403283 3.408759 3.399782 2.155026 2.156918 1.083711 8.336305 7.985631 8.478556 9.408971 5.760336 7.857358 8.542676 8.852568 10.281275 9.828371 4.296275 4.298477 2.484171 2.490077 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.934,1.2115,2.3482;4.0769,-2.2013,-1.3852;.2769,2.0573,.1763;-2.5858,1.4979,-1.8916;-1.9918,.5624,.1235;-.7738,2.5097,-.6975;1.1316,1.0735,-.2422;-1.8725,1.4531,-.8872;-1.3492,3.7674,-.0626;2.9509,-.4481,.4309;2.0173,.5584,.7157;1.1678,.555,-1.5356;-2.8542,-.5522,.2407;2.9504,-.9278,-.8873;2.0794,-.4438,-1.854;3.8732,-.9569,1.504;-3.9988,-.7294,-.5456;-2.5275,-1.5036,1.2175;-4.7935,-1.8599,-.3531;-3.3319,-2.6227,1.4015;-4.4694,-2.81,.6136;-.3752,2.7394,-1.6874;-1.7226,3.5525,.941;-2.1701,4.145,-.6746;-.5742,4.5334,-.0012;-1.3033,.6515,.8624;.4958,.9145,-2.3016;2.1058,-.8431,-2.8593;3.2984,-1.3594,2.3422;4.4902,-.1436,1.8951;4.5317,-1.7387,1.1343;-4.2677,.0029,-1.2905;-1.641,-1.3602,1.8265;-5.6777,-1.9902,-.9669;-3.0665,-3.3502,2.16;-5.0948,-3.6838,.7545; 0.3282738 0.1590596 0.1388788 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= 568 RedAO= T EigKep= 1.30D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.24D-07 NBFU= 566 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= 578 577 577 577 578 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67641672743 -1744.67641673 1 1.738939609884e+03 -7.876175240718e+03 2.507379562676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6488 266.70 0.0416 0.000 82 88 -0.17372 83 85 -0.28601 84 85 0.59208 -1744.50557611 2 Singlet-A 4.8947 253.30 0.2202 0.000 80 85 0.11560 83 85 0.59614 84 85 0.26672 84 86 -0.19103 3 Singlet-A 4.9257 251.71 0.0620 0.000 80 85 -0.12422 81 85 -0.16121 82 88 0.18691 83 85 0.11111 83 86 -0.26424 83 87 -0.18191 84 85 0.19161 84 86 0.45541 84 87 -0.14399 84 88 -0.11224 4 Singlet-A 4.9654 249.69 0.0349 0.000 81 85 0.31054 81 86 0.18826 83 86 -0.12561 83 87 0.34192 83 88 0.12061 84 85 0.12913 84 86 0.19267 84 87 0.37019 5 Singlet-A 5.1798 239.36 0.0716 0.000 80 85 0.11140 83 86 0.42890 83 89 0.23775 84 86 0.26451 84 89 -0.37611 6 Singlet-A 5.1832 239.20 0.0626 0.000 83 86 0.37226 83 89 -0.28297 84 86 0.25811 84 89 0.43416 7 Singlet-A 5.3656 231.07 0.0515 0.000 80 85 -0.15374 82 85 0.32619 84 87 -0.20555 84 88 0.51872 8 Singlet-A 5.3699 230.89 0.0207 0.000 80 85 0.52342 80 86 0.22445 81 85 0.11132 83 85 -0.11081 83 86 -0.21350 83 87 -0.10613 84 88 0.18123 9 Singlet-A 5.4068 229.31 0.0011 0.000 83 87 -0.44000 84 87 0.48538 84 88 0.21246 10 Singlet-A 5.4433 227.77 0.0075 0.000 82 85 -0.33638 83 87 -0.10844 83 88 0.57144 84 88 0.15440 PT10956.800S Tue Sep 6 21:22:53 2022 -101.56214 -101.55934 -19.17503 -19.11421 -14.36523 -10.29514 -10.25927 -10.24988 -10.24589 -10.24257 -10.23044 -10.21452 -10.19333 -10.18980 -10.18058 -10.17959 -10.17902 -10.17774 -10.17474 -10.16937 -10.16806 -9.47686 -9.47397 -7.24141 -7.23844 -7.23189 -7.23114 -7.22888 -7.22854 -1.09299 -1.05980 -0.95833 -0.91383 -0.87842 -0.85933 -0.83474 -0.80141 -0.78213 -0.75667 -0.75454 -0.72874 -0.70225 -0.67026 -0.64214 -0.62513 -0.61374 -0.60406 -0.57499 -0.55512 -0.54999 -0.52215 -0.50800 -0.49715 -0.48402 -0.46628 -0.46223 -0.45380 -0.44591 -0.44358 -0.43764 -0.43354 -0.42573 -0.42452 -0.41067 -0.40679 -0.39872 -0.38970 -0.38508 -0.38181 -0.37622 -0.37335 -0.36898 -0.36001 -0.35242 -0.34424 -0.32644 -0.32378 -0.32122 -0.31765 -0.28111 -0.26448 -0.26107 -0.23994 -0.23599 -0.04004 -0.02907 -0.02127 -0.01928 -0.01343 0.00278 0.01129 0.01423 0.01800 0.02214 0.02940 0.03403 0.03586 0.04170 0.04348 0.04875 0.04991 0.05390 0.05728 0.06239 0.06718 0.06778 0.07303 0.07641 0.07844 0.08125 0.08839 0.09143 0.09373 0.09723 0.09944 0.10216 0.10402 0.10786 0.11545 0.11791 0.12315 0.12660 0.13017 0.13303 0.13322 0.13523 0.13858 0.14343 0.14665 0.14905 0.15585 0.15664 0.16144 0.16528 0.16592 0.17139 0.17310 0.17442 0.18027 0.18106 0.18487 0.18889 0.19115 0.19291 0.19609 0.19876 0.20390 0.20668 0.20973 0.21111 0.21262 0.21532 0.21831 0.21987 0.22475 0.22885 0.23054 0.23423 0.23666 0.23946 0.24268 0.24405 0.24470 0.24946 0.25193 0.25431 0.25947 0.26195 0.26552 0.26633 0.26960 0.27499 0.27746 0.28314 0.28979 0.29029 0.29157 0.29475 0.29622 0.29788 0.30229 0.30657 0.30921 0.31241 0.32119 0.32210 0.32358 0.32977 0.33897 0.34440 0.34639 0.35013 0.35654 0.36305 0.36882 0.37438 0.37818 0.38423 0.38961 0.40238 0.41064 0.41530 0.43162 0.43292 0.43782 0.44657 0.45152 0.46054 0.46872 0.46939 0.47964 0.48079 0.49736 0.50046 0.50954 0.51716 0.52194 0.52921 0.53446 0.53570 0.54406 0.54892 0.55144 0.55462 0.56075 0.56910 0.57301 0.57548 0.58135 0.58808 0.59584 0.59965 0.60570 0.61550 0.61833 0.62218 0.62487 0.63555 0.63979 0.64815 0.65010 0.65821 0.66419 0.67230 0.67588 0.68032 0.68394 0.69020 0.69421 0.70219 0.70470 0.71030 0.71653 0.72118 0.72513 0.72810 0.74150 0.74473 0.74889 0.75381 0.75865 0.77373 0.78720 0.78975 0.80218 0.80245 0.81845 0.82568 0.83285 0.83522 0.84422 0.84842 0.85163 0.85944 0.86063 0.86456 0.86989 0.87306 0.87796 0.88315 0.89073 0.90362 0.90828 0.91179 0.91597 0.91919 0.94105 0.94607 0.95008 0.95988 0.96452 0.97761 0.98212 0.98824 0.99548 1.00470 1.01689 1.01980 1.03073 1.03742 1.04119 1.04759 1.05484 1.06464 1.07207 1.08667 1.09429 1.10086 1.11442 1.12684 1.13962 1.14521 1.15100 1.16855 1.20277 1.21482 1.21900 1.23378 1.24099 1.24847 1.26652 1.26908 1.28338 1.28588 1.30962 1.31833 1.33306 1.33756 1.34342 1.35832 1.36357 1.37119 1.39991 1.41816 1.46401 1.46922 1.47259 1.48295 1.49787 1.50340 1.50855 1.51219 1.52078 1.53723 1.54849 1.55772 1.56561 1.56681 1.56878 1.57123 1.57606 1.57919 1.59018 1.59595 1.60526 1.62542 1.62965 1.64556 1.65297 1.66013 1.66263 1.67443 1.67741 1.69448 1.70470 1.71380 1.72062 1.73373 1.74398 1.76274 1.76760 1.78191 1.78468 1.79734 1.82463 1.82929 1.83731 1.84684 1.85724 1.86689 1.87320 1.87517 1.88012 1.89821 1.90558 1.90969 1.91875 1.92957 1.94527 1.95279 1.97345 1.97641 1.98003 1.98125 1.99326 2.00040 2.01071 2.01543 2.02472 2.05136 2.05767 2.08140 2.09244 2.10724 2.13636 2.14689 2.15894 2.17433 2.18237 2.20277 2.21440 2.24790 2.25532 2.26055 2.26975 2.28038 2.29581 2.30072 2.33614 2.34965 2.35500 2.37293 2.37734 2.39559 2.39813 2.41815 2.42606 2.44180 2.45796 2.46859 2.47585 2.49672 2.50696 2.51448 2.53436 2.54842 2.56556 2.56884 2.57799 2.58239 2.59149 2.60192 2.63541 2.63838 2.63897 2.64634 2.66942 2.67953 2.68111 2.70161 2.70530 2.71564 2.72613 2.73325 2.75177 2.75380 2.75849 2.76663 2.77047 2.77746 2.80003 2.80487 2.81330 2.82011 2.83371 2.84547 2.84908 2.85613 2.88097 2.88791 2.89522 2.91249 2.91727 2.93264 2.93679 2.93836 2.95913 2.98634 3.02705 3.03724 3.05365 3.06957 3.08204 3.10034 3.10469 3.13104 3.16413 3.17883 3.18505 3.21377 3.22592 3.26149 3.27244 3.32900 3.34506 3.35319 3.36443 3.37709 3.40164 3.44102 3.44665 3.49024 3.52682 3.54922 3.60162 3.61876 3.62704 3.66657 3.80258 3.80928 3.82334 3.82682 3.85373 3.89666 3.92630 3.96209 3.98611 3.99682 4.05216 4.06397 4.09705 4.15638 4.15846 4.17927 4.21751 4.28416 4.34122 4.82949 4.84542 4.85248 5.04798 5.10610 5.15076 5.26772 5.42665 5.76274 5.84830 9.77941 9.83238 23.49082 23.61892 23.80381 23.86786 23.88846 23.91932 23.94880 23.95779 23.95892 23.97802 24.02129 24.04111 24.06542 24.09796 24.15347 24.19282 25.83674 25.93502 26.17669 26.27350 26.62349 26.78140 35.63703 49.96935 50.02181 215.77302 215.83433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.300446 0.390748 0.030497 -0.446070 0.102920 -0.496989 -1.165213 0.456741 -0.699342 0.337479 0.411009 0.042171 -0.095242 0.214890 -0.618311 -0.928235 0.516479 -0.169153 -0.522289 -0.433684 -0.148596 0.246362 0.185870 0.188346 0.180546 0.329287 0.190088 0.188055 0.194790 0.197669 0.171910 0.174618 0.171353 0.167810 0.168116 0.164925 -0.00000 0.5762 0.0756 2.5120 2.5783 -145.3241 -131.5876 -139.3090 6.7579 -5.0564 -4.9770 -6.5839 7.1527 -0.5688 6.7579 -5.0564 -4.9770 -2.2899 34.0207 8.8152 -29.8848 -32.1526 32.3409 28.8118 -12.5157 14.5549 -19.0005 -6875.0465 -2597.0002 -1478.6383 183.3966 194.3002 9.2219 -62.3236 -40.3913 31.9809 -1540.0161 -1483.5930 -703.2217 9.6082 -45.9531 17.9752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-09-06T00:00:00.000 0 Electronic spectrum clomeprop CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.6764167 RMSD=6.175e-09 PG=C01 [X(C16H15Cl2N1O2)] 0 -1.8210280409 -1.6407744243 2.1241245444 0 -3.9808031529 2.4517526263 -0.8362974008 0 -0.2103765547 -2.0641986097 -0.2007189894 0 2.6252136486 -1.1405896403 -2.1733070978 0 2.0759841936 -0.6086151066 -0.0044045722 0 0.8201071962 -2.3480671864 -1.1649339398 0 -1.0592188129 -1.0099096805 -0.4046396573 0 1.9289250189 -1.2850202047 -1.1662370691 0 1.3897578444 -3.7103846074 -0.7967057825 0 -2.8477858414 0.3689606681 0.5841970964 0 -1.9225729909 -0.6823443289 0.6511559183 0 -1.1098386067 -0.2498585501 -1.572012514 0 2.9543174128 0.4538849372 0.3108242008 0 -2.8626758569 1.0953785685 -0.615743305 0 -2.0137536208 0.8002107532 -1.6738164211 0 -3.7459717501 0.6683146756 1.7524534804 0 4.0881496237 0.7697417421 -0.4470712316 0 2.6556100115 1.2005981826 1.4594847231 0 4.900169297 1.8339008576 -0.0536690549 0 3.477083231 2.2550845741 1.8421782847 0 4.6038871242 2.5812291077 1.0848180525 0 0.4025953993 -2.3774403937 -2.1730037059 0 1.7821919135 -3.6979474982 0.2224712459 0 2.1957101316 -3.9695834011 -1.4853942667 0 0.6061545049 -4.4664689706 -0.8707400903 0 1.3985010665 -0.8330406837 0.7157856807 0 -0.4549844465 -0.4600409914 -2.4054363891 0 -2.0514290289 1.3873760348 -2.5818975543 0 -3.1525092332 0.8950419593 2.6420238208 0 -4.3667801974 -0.199694872 1.9896579748 0 -4.4004361066 1.5130544203 1.5536228905 0 4.3355312724 0.1935099357 -1.324736524 0 1.7773993167 0.9499341394 2.0453898328 0 5.7758489544 2.0726875725 -0.6466883847 0 3.2333398583 2.8239497779 2.7321310531 0 5.2425373168 3.4051730509 1.38091339 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.821,-1.6408,2.1241;-3.9808,2.4518,-.8363;-.2104,-2.0642,-.2007;2.6252,-1.1406,-2.1733;2.076,-.6086,-.0044;.8201,-2.3481,-1.1649;-1.0592,-1.0099,-.4046;1.9289,-1.285,-1.1662;1.3898,-3.7104,-.7967;-2.8478,.369,.5842;-1.9226,-.6823,.6512;-1.1098,-.2499,-1.572;2.9543,.4539,.3108;-2.8627,1.0954,-.6157;-2.0138,.8002,-1.6738;-3.746,.6683,1.7525;4.0881,.7697,-.4471;2.6556,1.2006,1.4595;4.9002,1.8339,-.0537;3.4771,2.2551,1.8422;4.6039,2.5812,1.0848;.4026,-2.3774,-2.173;1.7822,-3.6979,.2225;2.1957,-3.9696,-1.4854;.6062,-4.4665,-.8707;1.3985,-.833,.7158;-.455,-.46,-2.4054;-2.0514,1.3874,-2.5819;-3.1525,.895,2.642;-4.3668,-.1997,1.9897;-4.4004,1.5131,1.5536;4.3355,.1935,-1.3247;1.7774,.9499,2.0454;5.7758,2.0727,-.6467;3.2333,2.8239,2.7321;5.2425,3.4052,1.3809; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/cl #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 clomeprop CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 84 84 1885.2070952054 36 36 36 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 -0.0391250451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.493406 0.000000 2.859787 5.917254 0.000000 6.203803 7.637537 3.575574 0.000000 4.558804 6.836854 2.717482 2.299737 0.000000 4.277121 6.796691 1.439510 2.394416 2.439211 0.000000 2.715325 4.550285 1.368810 4.089047 3.186020 2.429111 0.000000 5.001519 6.999801 2.473046 1.232829 1.352407 1.536082 3.095920 0.000000 4.808709 8.174132 2.371826 3.166264 3.274083 1.521842 3.666574 2.511901 0.000000 2.732150 2.763975 3.673185 6.311600 5.054267 4.888265 2.465371 5.349452 6.041914 0.000000 1.760266 4.033781 2.359413 5.373076 4.052611 3.687155 1.402635 4.301183 4.715598 1.402050 0.000000 4.012713 4.010289 2.445671 3.886589 3.568693 2.879737 1.393915 3.235784 4.338701 2.837717 2.406254 0.000000 5.520831 7.307753 4.076482 2.970112 1.414123 3.818855 4.331634 2.501386 4.584279 5.809161 5.019054 4.534059 0.000000 4.009793 1.771610 4.146066 6.127193 5.260009 5.071668 2.780155 5.378548 6.419603 1.402769 2.376789 2.407603 5.925154 0.000000 4.518839 2.701539 3.691480 5.053337 4.636559 4.266308 2.408004 4.488935 5.718276 2.445447 2.758945 1.389270 5.361014 1.388277 0.000000 3.029099 3.152369 4.876674 7.699074 6.213877 6.201515 3.832510 6.673734 7.214356 1.503720 2.522285 4.341004 6.856978 2.563387 3.841523 0.000000 6.880408 8.251585 5.154535 2.961324 2.478837 4.573419 5.446500 3.066186 5.241669 7.023627 6.280402 5.415179 1.399909 6.960493 6.224071 8.137669 0.000000 5.343728 7.132880 4.650705 4.321951 2.398373 4.780133 4.707575 3.687924 5.550723 5.634280 5.015838 5.047019 1.402222 5.896535 5.637450 6.430350 2.423378 0.000000 7.873414 8.936773 6.429190 4.303009 3.734211 5.947325 6.612469 4.449019 6.604104 7.910988 7.306030 6.539695 2.413222 7.818127 7.176052 8.909345 1.395197 2.780063 0.000000 6.582340 7.926726 6.035478 5.327327 3.684253 6.106656 6.023821 4.896907 6.848902 6.718925 6.261255 6.242699 2.421291 6.897742 6.680432 7.395838 2.796482 1.390401 2.407656 0.000000 7.757900 8.797975 6.812469 5.327519 4.213289 6.608807 6.869173 5.212538 7.311304 7.789235 7.309833 6.908000 2.801025 7.800591 7.387507 8.592155 2.427788 2.417085 1.393713 1.396299 0.000000 4.894128 6.657482 2.088962 2.543586 3.260643 1.091505 2.670983 2.129940 2.155325 5.070488 4.031828 2.678666 4.549405 5.014731 4.023108 6.472747 5.144600 5.574353 6.515761 6.858167 7.269983 0.000000 4.564147 8.494228 2.611236 3.604236 3.111553 2.161638 3.961367 2.787877 1.092191 6.173110 4.796136 4.844928 4.315020 6.727063 6.183732 7.208723 5.072078 5.127262 6.356051 6.398023 6.937843 3.063548 0.000000 5.881000 8.933320 3.327181 2.942941 3.674748 2.150417 4.530150 2.716600 1.091345 6.967282 5.686039 4.976998 4.834145 7.210922 6.364434 8.203496 5.207749 5.967797 6.560821 7.173643 7.437638 2.494591 1.778085 0.000000 4.779642 8.300793 2.624224 4.103018 4.218290 2.149407 3.865038 3.458129 1.091411 6.117837 4.798982 4.606107 5.578516 6.559875 5.936899 7.224137 6.302514 6.461104 7.668170 7.796245 8.335234 2.470095 1.780112 1.775213 0.000000 3.605720 6.491205 2.223560 3.153770 1.013915 2.483335 2.706847 2.006899 3.250664 4.415096 3.325119 3.444690 2.059305 4.863065 4.474504 5.458420 3.339964 2.503817 4.468369 3.889188 4.697651 3.423756 2.932280 3.913903 4.043103 0.000000 4.876180 4.834474 2.737505 3.163013 3.491823 2.594099 2.161167 2.810557 4.068885 3.917991 3.397939 1.080558 4.453838 3.379247 2.133838 5.421423 5.097806 5.231743 6.282567 6.393379 6.857360 2.113265 4.732324 4.493278 4.419590 3.649187 0.000000 5.600841 2.811139 4.579613 5.331842 5.259562 4.920065 3.387021 4.998901 6.404361 3.419870 3.840961 2.141728 5.856342 2.146892 1.082032 4.709047 6.529424 6.206760 7.410536 7.133710 7.691770 4.512568 6.958567 6.923693 6.652692 5.263742 2.448004 0.000000 2.910572 3.899761 5.049202 7.791873 6.049935 6.386890 4.158469 6.713903 7.325777 2.145756 2.822135 4.820934 6.551522 3.276764 4.464553 1.093132 7.873077 5.935151 8.543644 6.814761 8.088869 6.821466 7.162476 8.324879 7.430536 5.235299 5.881305 5.361355 0.000000 2.928420 3.894249 5.054683 8.191675 6.756679 6.439779 4.162820 7.125553 7.295649 2.146167 2.828195 4.826560 7.539504 3.275311 4.467392 1.093211 8.852304 7.180242 9.705001 8.220334 9.435314 6.694570 7.291816 8.327925 7.149638 5.938211 5.889548 5.364584 1.760251 0.000000 4.114056 2.601723 5.781959 8.384008 6.990919 7.039381 4.622107 7.435568 8.144612 2.158578 3.431330 4.868828 7.533843 2.691711 4.076857 1.086942 8.752793 7.063588 9.443918 7.917650 9.079571 7.217535 8.194595 9.099675 8.166896 6.311403 5.927381 4.757747 1.767449 1.767702 0.000000 7.291259 8.631318 5.198648 2.329180 2.737195 4.340894 5.603403 2.828945 4.919023 7.434706 6.620811 5.468983 2.156526 7.289048 6.387751 8.660556 1.078674 3.404152 2.150654 3.875096 3.402818 4.774655 4.904777 4.683587 5.985797 3.720710 4.954198 6.618084 8.502828 9.320410 9.292108 0.000000 4.434710 6.611844 4.252206 4.783982 2.592274 4.701000 4.229661 3.915677 5.472325 4.885177 4.277618 4.781343 2.154047 5.350989 5.312980 5.538298 3.403586 1.085067 3.865118 2.152589 3.401890 5.545841 4.992580 6.069850 6.262032 2.256194 5.175077 6.021883 4.966184 6.251055 6.222908 4.298135 0.000000 8.898300 9.765854 7.290241 4.752075 4.614208 6.661158 7.501943 5.132539 7.259768 8.876083 8.278907 7.325513 3.390928 8.693687 7.959403 9.919335 2.141458 3.864246 1.084207 3.392941 2.151795 7.141788 7.071419 7.073179 8.338855 5.427777 6.952064 8.092031 9.587391 10.723198 10.426473 2.462838 4.949289 0.000000 6.771268 8.057051 6.659939 6.336459 4.539890 6.910902 6.554683 5.812263 7.651732 6.900774 6.573279 6.843767 3.399675 7.166424 7.144220 7.370029 3.880438 2.142118 3.393995 1.083990 2.156607 7.689468 7.137182 8.063268 8.545934 4.561344 7.126214 7.630952 6.671422 8.213131 7.834658 4.959054 2.470488 4.294784 0.000000 8.712514 9.533889 7.883518 6.336152 5.296854 7.690189 7.898942 6.282190 8.379564 8.677942 8.281253 7.901374 3.884732 8.661193 8.292826 9.403283 3.408759 3.399782 2.155026 2.156918 1.083711 8.336305 7.985631 8.478556 9.408971 5.760336 7.857358 8.542676 8.852568 10.281275 9.828371 4.296275 4.298477 2.484171 2.490077 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.934,1.2115,2.3482;4.0769,-2.2013,-1.3852;.2769,2.0573,.1763;-2.5858,1.4979,-1.8916;-1.9918,.5624,.1235;-.7738,2.5097,-.6975;1.1316,1.0735,-.2422;-1.8725,1.4531,-.8872;-1.3492,3.7674,-.0626;2.9509,-.4481,.4309;2.0173,.5584,.7157;1.1678,.555,-1.5356;-2.8542,-.5522,.2407;2.9504,-.9278,-.8873;2.0794,-.4438,-1.854;3.8732,-.9569,1.504;-3.9988,-.7294,-.5456;-2.5275,-1.5036,1.2175;-4.7935,-1.8599,-.3531;-3.3319,-2.6227,1.4015;-4.4694,-2.81,.6136;-.3752,2.7394,-1.6874;-1.7226,3.5525,.941;-2.1701,4.145,-.6746;-.5742,4.5334,-.0012;-1.3033,.6515,.8624;.4958,.9145,-2.3016;2.1058,-.8431,-2.8593;3.2984,-1.3594,2.3422;4.4902,-.1436,1.8951;4.5317,-1.7387,1.1343;-4.2677,.0029,-1.2905;-1.641,-1.3602,1.8265;-5.6777,-1.9902,-.9669;-3.0665,-3.3502,2.16;-5.0948,-3.6838,.7545; 0.3282738 0.1590596 0.1388788 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= 970 RedAO= T EigKep= 1.09D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.04D-07 NBFU= 966 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= 1069 1069 1069 1069 1069 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.68093011877 -1744.74312716049 -0.062197041717 -1744.74309409618 0.000033064309 -1744.74348730395 -0.000393207778 -1744.74352362227 -0.000036318318 -1744.74352708338 -0.000003461106 -1744.74352746362 -0.000000380239 -1744.74352748361 -0.000000019992 -1744.74352748850 -0.000000004893 -1744.74352748860 -0.000000000098 -1744.74352748867 -0.000000000071 -1744.74352748886 -0.000000000187 -1744.74352749 12 1.738653910600e+03 -7.876290133920e+03 2.507713044401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322199666 LenY= 11320997354 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. PT9621S Tue Sep 6 21:42:57 2022 -101.55997 -101.55703 -19.17408 -19.11273 -14.36338 -10.29180 -10.25667 -10.24739 -10.24345 -10.24020 -10.22854 -10.21260 -10.19132 -10.18761 -10.17907 -10.17821 -10.17764 -10.17625 -10.17334 -10.16764 -10.16651 -9.47475 -9.47175 -7.23858 -7.23551 -7.23017 -7.22944 -7.22704 -7.22669 -1.08914 -1.05582 -0.95563 -0.91042 -0.87492 -0.85734 -0.83192 -0.79907 -0.77996 -0.75497 -0.75272 -0.72656 -0.70031 -0.66854 -0.63993 -0.62335 -0.61137 -0.60212 -0.57312 -0.55271 -0.54816 -0.51983 -0.50636 -0.49506 -0.48232 -0.46478 -0.46094 -0.45181 -0.44443 -0.44223 -0.43642 -0.43161 -0.42436 -0.42306 -0.40974 -0.40498 -0.39800 -0.38866 -0.38356 -0.38106 -0.37527 -0.37212 -0.36773 -0.35903 -0.35125 -0.34309 -0.32522 -0.32314 -0.32051 -0.31652 -0.27995 -0.26418 -0.26020 -0.23927 -0.23515 -0.04005 -0.02938 -0.02156 -0.01967 -0.01410 0.00087 0.01063 0.01321 0.01651 0.02103 0.02733 0.03222 0.03461 0.03984 0.04162 0.04709 0.04851 0.05219 0.05546 0.06058 0.06552 0.06607 0.07138 0.07509 0.07665 0.07960 0.08694 0.08985 0.09220 0.09556 0.09711 0.10068 0.10255 0.10405 0.11329 0.11622 0.12098 0.12466 0.12708 0.13083 0.13183 0.13207 0.13610 0.14015 0.14275 0.14552 0.15116 0.15362 0.15804 0.16166 0.16245 0.16634 0.16834 0.16984 0.17506 0.17672 0.17993 0.18301 0.18663 0.18746 0.19055 0.19382 0.19706 0.20094 0.20344 0.20401 0.20543 0.20788 0.21201 0.21232 0.21823 0.22165 0.22300 0.22714 0.22858 0.22975 0.23393 0.23680 0.23732 0.24232 0.24339 0.24527 0.25073 0.25294 0.25512 0.25580 0.25711 0.26416 0.26583 0.26821 0.27099 0.27513 0.27928 0.28095 0.28315 0.28685 0.29046 0.29503 0.29583 0.30081 0.30122 0.30601 0.30978 0.31188 0.31420 0.31707 0.32292 0.32856 0.33258 0.33587 0.33741 0.33862 0.34477 0.34696 0.35059 0.35648 0.36027 0.36313 0.36598 0.36804 0.36969 0.37731 0.38155 0.38697 0.39033 0.39512 0.39922 0.40762 0.41105 0.41352 0.41661 0.42099 0.42354 0.43142 0.43416 0.43709 0.44024 0.44501 0.45057 0.45173 0.45636 0.45941 0.46489 0.46849 0.47011 0.47334 0.47728 0.48351 0.48551 0.48713 0.49368 0.49722 0.49953 0.50901 0.51467 0.51915 0.52232 0.52436 0.52946 0.53081 0.53698 0.54294 0.55158 0.55465 0.55897 0.56069 0.56215 0.56659 0.57228 0.57503 0.57769 0.58374 0.58507 0.59131 0.59320 0.59569 0.59749 0.60092 0.60314 0.60963 0.61241 0.61288 0.61748 0.62153 0.62457 0.62831 0.63199 0.63739 0.64066 0.64307 0.64406 0.65009 0.65147 0.65315 0.65851 0.65997 0.66507 0.67138 0.67285 0.68250 0.68948 0.69379 0.69484 0.70163 0.70987 0.71706 0.71978 0.72333 0.72477 0.72772 0.73074 0.73605 0.73930 0.74565 0.74687 0.75604 0.76798 0.77271 0.77361 0.78264 0.78868 0.79440 0.79738 0.80015 0.81425 0.81774 0.82395 0.82483 0.83115 0.83283 0.84071 0.84718 0.85433 0.85476 0.85610 0.86844 0.87650 0.88794 0.89202 0.90242 0.91180 0.92428 0.92907 0.93382 0.94029 0.94659 0.94908 0.95620 0.96087 0.96431 0.97304 0.97478 0.98437 0.99280 0.99697 1.00577 1.01359 1.01501 1.02555 1.02939 1.03579 1.04414 1.04820 1.05669 1.06386 1.07364 1.07774 1.07978 1.08756 1.09989 1.11211 1.11258 1.12011 1.12471 1.13022 1.13438 1.13595 1.14226 1.14655 1.14984 1.15395 1.15812 1.15953 1.16483 1.17106 1.17455 1.17771 1.17878 1.17986 1.18786 1.19026 1.19854 1.19992 1.20333 1.20664 1.21163 1.22034 1.22795 1.22842 1.23002 1.24092 1.24392 1.24696 1.24945 1.25731 1.26048 1.26635 1.26705 1.27579 1.27839 1.28231 1.28327 1.29087 1.29413 1.29741 1.30139 1.30501 1.31148 1.31780 1.32034 1.32235 1.33244 1.33510 1.33940 1.34136 1.34709 1.35121 1.35486 1.36056 1.36675 1.37264 1.37739 1.37955 1.38261 1.39486 1.39807 1.40296 1.40420 1.40732 1.41258 1.41771 1.42425 1.42902 1.43290 1.43511 1.45550 1.45578 1.46134 1.47100 1.47302 1.48662 1.48800 1.49055 1.50043 1.50137 1.51287 1.51902 1.52738 1.52986 1.53710 1.54182 1.54891 1.54939 1.55519 1.56099 1.56256 1.57018 1.59207 1.59456 1.61116 1.61263 1.61898 1.62708 1.62919 1.63364 1.64255 1.64564 1.65776 1.65860 1.67678 1.68185 1.68496 1.69703 1.71240 1.72074 1.73192 1.73576 1.74789 1.76167 1.76379 1.78432 1.79276 1.80487 1.82256 1.82912 1.83362 1.85592 1.86621 1.88166 1.88830 1.89318 1.90392 1.90889 1.92095 1.93348 1.94558 1.95176 1.96536 1.97507 1.97874 1.98901 2.00183 2.00663 2.01991 2.02296 2.02467 2.03431 2.03492 2.04570 2.05077 2.05092 2.06258 2.07716 2.08503 2.09280 2.09882 2.10249 2.11507 2.11567 2.12882 2.13821 2.14246 2.15626 2.15751 2.16884 2.17394 2.18980 2.20128 2.20628 2.20941 2.22176 2.23728 2.24565 2.26249 2.27064 2.28552 2.29216 2.30577 2.32250 2.33438 2.33736 2.35386 2.35720 2.36281 2.37017 2.39027 2.40405 2.40581 2.41457 2.43321 2.45201 2.45679 2.47258 2.47442 2.49247 2.50041 2.51907 2.52301 2.54785 2.56108 2.57366 2.58471 2.59894 2.60767 2.61300 2.63418 2.64120 2.66706 2.67710 2.69386 2.70685 2.71756 2.73732 2.74057 2.76509 2.77138 2.78427 2.78850 2.79567 2.79734 2.79992 2.81138 2.81383 2.82153 2.82272 2.82629 2.83572 2.84035 2.85397 2.85938 2.86052 2.86644 2.87377 2.88246 2.88709 2.88979 2.89395 2.89667 2.90981 2.91510 2.92015 2.93189 2.93631 2.94533 2.94876 2.95176 2.95729 2.96140 2.96580 2.97067 2.98465 3.00053 3.01330 3.03472 3.03512 3.05741 3.06174 3.06826 3.07063 3.08066 3.10216 3.11392 3.12331 3.13878 3.14663 3.15540 3.16670 3.17386 3.18474 3.19704 3.21023 3.21388 3.22411 3.22937 3.23269 3.23995 3.24392 3.25140 3.25822 3.26136 3.26350 3.26839 3.27854 3.28282 3.29284 3.30265 3.31013 3.32146 3.33309 3.34368 3.35409 3.35566 3.37623 3.37666 3.39016 3.39445 3.39793 3.40095 3.41526 3.42109 3.44309 3.44746 3.45673 3.46337 3.47535 3.48842 3.49771 3.52287 3.53047 3.54186 3.54416 3.54763 3.55417 3.57483 3.57548 3.58906 3.59896 3.61506 3.62075 3.62567 3.63164 3.65324 3.65850 3.67368 3.68266 3.68922 3.69746 3.70431 3.71553 3.73436 3.73910 3.76097 3.76534 3.76730 3.78094 3.78972 3.79509 3.80139 3.80859 3.81517 3.82561 3.84533 3.85424 3.87990 3.89324 3.93216 3.94230 3.95209 3.96188 3.97602 3.99242 4.00263 4.02057 4.03774 4.06428 4.08455 4.11120 4.11823 4.13033 4.15482 4.16582 4.17873 4.18388 4.19194 4.19774 4.20437 4.22144 4.23065 4.25169 4.25310 4.26345 4.27430 4.28868 4.29451 4.30412 4.31162 4.31432 4.31618 4.33321 4.33839 4.34455 4.34981 4.35666 4.36308 4.37202 4.38324 4.38613 4.39071 4.40123 4.41710 4.43391 4.44143 4.45487 4.45839 4.46601 4.47947 4.48479 4.53330 4.53743 4.54799 4.55283 4.56199 4.56618 4.57353 4.57995 4.59960 4.61448 4.63438 4.64252 4.67764 4.68355 4.68833 4.70491 4.72077 4.73079 4.73796 4.75885 4.76648 4.78243 4.79901 4.81145 4.82129 4.86828 4.89298 4.90265 4.91418 4.92699 4.99885 5.02050 5.02690 5.06662 5.10498 5.13102 5.14973 5.16234 5.20079 5.21453 5.23241 5.23894 5.25276 5.26090 5.26382 5.28065 5.30629 5.32663 5.34647 5.38061 5.40583 5.41986 5.44910 5.48103 5.49322 5.52893 5.57063 5.58711 5.60846 5.63911 5.67834 5.68442 5.70648 5.77544 5.78353 5.78655 5.79282 5.81632 5.83645 5.85366 5.88468 5.89186 5.91624 5.92281 5.93810 5.95438 5.98667 6.00877 6.05725 6.10009 6.19323 6.26781 6.30811 6.38483 6.41404 6.51557 6.63285 6.65738 6.79069 6.84732 6.99051 7.08408 7.08940 7.10801 7.13307 7.13777 7.14908 7.15559 7.16108 7.19392 7.20855 7.23595 7.24373 7.25605 7.27194 7.29483 7.30134 7.30503 7.31487 7.31984 7.32372 7.35048 7.36188 7.37029 7.39122 7.40429 7.42401 7.44231 7.44385 7.45052 7.48149 7.48789 7.51150 7.52069 7.53182 7.56918 7.58294 7.60956 7.62433 7.62845 7.64398 7.65227 7.66314 7.69035 7.75018 7.78809 7.84855 7.85689 7.86007 7.86431 7.90723 7.91333 7.92643 7.93493 7.94542 7.96286 7.98004 7.98731 8.02196 8.07663 8.08785 8.10335 8.13564 8.17716 8.20349 8.27899 8.28902 8.29307 8.29986 8.31489 8.37125 8.44262 8.44675 8.46699 8.51101 8.55737 8.58995 8.66691 8.69997 9.34295 9.38246 10.02918 10.10469 10.39012 10.65477 10.84496 11.23191 11.40559 14.42123 14.44815 14.47523 14.52821 14.58823 14.67474 14.83386 15.05879 15.08978 15.12535 23.99440 24.08304 24.31817 24.44852 24.49839 24.90490 24.94451 24.94727 24.98580 25.14329 25.33543 25.35409 25.36956 25.40905 25.74937 25.79356 26.05346 26.23772 26.85384 27.22572 28.26679 28.52524 36.17525 50.30162 50.45269 216.04688 216.12239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.521719 -0.405882 -0.599815 -0.857617 -0.747613 0.348240 0.417552 0.803592 -0.521654 0.375801 0.187342 -0.259956 0.649118 0.464732 -0.287954 -0.690564 0.021589 -0.562826 -0.062603 -0.125722 -0.359577 0.207582 0.177904 0.174326 0.159341 0.302771 0.182235 0.164039 0.191377 0.192928 0.166091 0.177665 0.171563 0.153769 0.155836 0.158106 -0.00000 0.5738 0.1814 2.5353 2.6058 -145.2714 -131.3057 -139.1793 6.9056 -5.1479 -4.7875 -6.6859 7.2798 -0.5938 6.9056 -5.1479 -4.7875 -1.4516 34.9201 8.3601 -28.9720 -29.5952 32.3097 28.3996 -12.3326 14.5742 -19.3989 -6874.0689 -2595.7747 -1478.9518 182.1560 190.0543 9.3544 -60.1204 -40.9560 31.5707 -1543.3261 -1480.9460 -703.1178 9.0894 -44.4246 17.5359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-09-06T00:00:00.000 0 Single Point clomeprop CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.7435275 RMSD=4.030e-09 Dipole=-0.2103658,-0.2615516,0.9686875 Quadrupole=-4.7114794,3.7550776,0.9564018,4.4542296,4.899949,4.2801561 PG=C01 [X(C16H15Cl2N1O2)] 0 -1.8210280409 -1.6407744243 2.1241245444 0 -3.9808031529 2.4517526263 -0.8362974008 0 -0.2103765547 -2.0641986097 -0.2007189894 0 2.6252136486 -1.1405896403 -2.1733070978 0 2.0759841936 -0.6086151066 -0.0044045722 0 0.8201071962 -2.3480671864 -1.1649339398 0 -1.0592188129 -1.0099096805 -0.4046396573 0 1.9289250189 -1.2850202047 -1.1662370691 0 1.3897578444 -3.7103846074 -0.7967057825 0 -2.8477858414 0.3689606681 0.5841970964 0 -1.9225729909 -0.6823443289 0.6511559183 0 -1.1098386067 -0.2498585501 -1.572012514 0 2.9543174128 0.4538849372 0.3108242008 0 -2.8626758569 1.0953785685 -0.615743305 0 -2.0137536208 0.8002107532 -1.6738164211 0 -3.7459717501 0.6683146756 1.7524534804 0 4.0881496237 0.7697417421 -0.4470712316 0 2.6556100115 1.2005981826 1.4594847231 0 4.900169297 1.8339008576 -0.0536690549 0 3.477083231 2.2550845741 1.8421782847 0 4.6038871242 2.5812291077 1.0848180525 0 0.4025953993 -2.3774403937 -2.1730037059 0 1.7821919135 -3.6979474982 0.2224712459 0 2.1957101316 -3.9695834011 -1.4853942667 0 0.6061545049 -4.4664689706 -0.8707400903 0 1.3985010665 -0.8330406837 0.7157856807 0 -0.4549844465 -0.4600409914 -2.4054363891 0 -2.0514290289 1.3873760348 -2.5818975543 0 -3.1525092332 0.8950419593 2.6420238208 0 -4.3667801974 -0.199694872 1.9896579748 0 -4.4004361066 1.5130544203 1.5536228905 0 4.3355312724 0.1935099357 -1.324736524 0 1.7773993167 0.9499341394 2.0453898328 0 5.7758489544 2.0726875725 -0.6466883847 0 3.2333398583 2.8239497779 2.7321310531 0 5.2425373168 3.4051730509 1.38091339