Gaussian 16 GINC-BELVIS26 APULGAR Optimization metolachlor CONF56 gas EM64L-G16RevC.01 11-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 76 76 558 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H22ClNO2)] C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.61899999999986 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4429,1.5334,2.5137;-2.3262,-1.3301,-1.0069;-.5571,3.1555,.2955;-.4815,.9489,-.2112;-1.8766,1.0121,-.699;.3342,-.1956,-.4604;.3445,-1.2741,.4303;-2.2038,-.1074,-1.6726;1.1129,-.2052,-1.6263;-2.8852,1.0796,.4423;-.4919,-1.2867,1.6818;.0539,2.1091,.2639;1.1414,-2.3714,.1131;1.8927,-1.3208,-1.905;1.1556,.9796,-2.5494;1.9033,-2.4015,-1.0408;.1756,-1.9373,2.8873;1.4768,2.054,.8041;-2.0964,-2.442,-1.8235;-1.9643,1.9404,-1.2722;-3.1474,.159,-2.172;-1.4428,-.1602,-2.4628;-2.8891,.1707,1.0389;-3.8886,1.2157,.0358;-2.6776,1.9262,1.0921;-.7656,-.2664,1.9438;-1.4318,-1.7984,1.4583;1.1678,-3.222,.7811;2.4961,-1.3387,-2.8042;1.7607,1.7919,-2.1379;1.6021,.7084,-3.505;.1707,1.3994,-2.7527;2.5108,-3.2686,-1.265;1.1375,-1.4729,3.102;.3398,-3.0068,2.7548;-.4541,-1.8216,3.7692;2.1369,1.3723,.2745;1.8858,3.0605,.7779;-2.8162,-2.5117,-2.6492;-2.1994,-3.334,-1.2071;-1.0848,-2.4332,-2.2478; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369948/Gau-7260.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369948/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolachlor #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metolachlor CONF56 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7874 1.3976 1.3986 1.2121 1.4793 1.4274 1.3632 1.5193 1.5246 1.0945 1.3988 1.4021 1.5054 1.3927 1.1004 1.0983 1.3893 1.5025 1.0872 1.0912 1.0872 1.5238 1.0884 1.0933 1.523 1.383 1.0818 1.3838 1.083 1.0933 1.0891 1.0898 1.0822 1.0895 1.0901 1.0897 1.0867 1.0868 1.0976 1.0891 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.7707 121.0351 116.678 121.257 112.518 112.2698 106.5236 111.7111 105.7861 107.5467 120.7486 117.9111 121.3389 122.1222 117.8186 120.0458 110.9928 110.6621 111.1807 107.2867 110.3224 106.2189 118.949 121.4131 119.6045 112.0923 109.5715 110.828 107.7828 108.8886 107.5256 114.7011 109.3924 108.1542 108.6625 109.7845 105.773 123.0835 119.5315 117.3695 121.4905 119.5238 118.9857 120.4058 119.5076 120.0864 111.7341 110.7547 113.1206 106.7606 106.513 107.6249 119.989 119.9649 120.0456 111.1367 112.8725 109.9857 108.0072 107.7827 106.8352 109.3967 107.1554 107.456 114.6702 108.0309 109.9091 112.4508 107.7691 111.7777 108.1655 108.3127 108.2234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 33 -155.9406 85.0558 -32.7361 -61.8287 179.0507 60.2567 -10.9454 116.1047 -126.4241 157.5882 -75.3616 42.1096 -88.9272 90.6506 103.0657 -77.3566 -0.1289 178.4279 168.3776 -13.0656 73.2216 -165.765 -50.4752 -54.1257 66.8877 -177.8225 -170.8558 -49.8424 65.4474 -65.4871 174.9006 56.3985 61.994 -57.6183 -176.1205 177.6526 58.0403 -60.4619 0.0109 178.6824 -179.5522 -0.8808 -178.6193 3.4894 0.9558 -176.9355 -142.9349 -20.5694 94.1828 38.4225 160.788 -84.4598 0.1433 -179.817 178.8435 -1.1168 -0.282 179.8674 177.6482 -2.2024 75.11 -166.005 -45.0826 -102.7677 16.1173 137.0396 55.4154 -66.1054 174.6918 -67.3443 171.1349 51.9321 177.416 55.8952 -63.3076 93.7206 -145.8919 -22.9627 -84.8896 35.4979 158.4271 0.5108 -179.7545 -179.5286 0.2061 -0.4377 179.8278 179.412 -0.3224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 577 A 558 A 877 577 1760.4023804721 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.95D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.94D-07 NBFU= 555 Berny optimization. local minimum Step number 16 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00325 0.00431 0.00460 0.00612 0.00721 0.01052 0.01299 0.01562 0.01578 0.01653 0.01716 0.02130 0.02207 0.02251 0.02282 0.02303 0.02323 0.02458 0.02697 0.03928 0.04002 0.04850 0.04933 0.05413 0.05450 0.05621 0.05659 0.05711 0.05817 0.05890 0.06437 0.06807 0.07045 0.07205 0.07772 0.09905 0.10194 0.10644 0.11496 0.11924 0.13145 0.14068 0.15126 0.15539 0.15976 0.15986 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16022 0.16046 0.16069 0.16151 0.16350 0.16444 0.18758 0.19680 0.21289 0.22099 0.22697 0.23278 0.23551 0.23879 0.24837 0.24910 0.25055 0.25521 0.26169 0.27947 0.29936 0.30004 0.30373 0.30539 0.32033 0.32714 0.33467 0.33711 0.33961 0.33982 0.34037 0.34414 0.34478 0.34534 0.34694 0.34761 0.34822 0.34855 0.34892 0.34915 0.34938 0.35023 0.35157 0.35197 0.35444 0.35592 0.35654 0.35767 0.36110 0.38708 0.40726 0.41905 0.42500 0.43843 0.45565 0.46054 0.46550 0.47659 0.48309 0.50057 0.54383 0.59191 0.98159 -9.36866573e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.43540 2.67882 2.67503 2.31102 2.82815 2.72717 2.58871 2.88058 2.89583 2.06936 2.65596 2.66132 2.85943 2.64403 2.07903 2.07259 2.63834 2.85425 2.05731 2.06709 2.05838 2.89572 2.05848 2.06948 2.88885 2.62731 2.04617 2.62889 2.04979 2.07045 2.06200 2.06316 2.04934 2.06488 2.06547 2.06546 2.05284 2.05181 2.07715 2.06077 2.07594 1.97893 2.11968 2.02607 2.11874 1.96161 1.94876 1.84378 1.95205 1.86504 1.88562 2.10175 2.05703 2.12439 2.11917 2.05389 2.10972 1.92694 1.91942 1.92295 1.88411 1.93297 1.87639 2.07121 2.11373 2.09790 1.93609 1.90930 1.92220 1.88867 1.91774 1.88889 2.01240 1.89668 1.87481 1.90122 1.92347 1.84808 2.14583 2.08469 2.05262 2.11835 2.08525 2.07959 2.10169 2.08489 2.09660 1.94462 1.93369 1.95979 1.87433 1.85689 1.89057 2.09683 2.09260 2.09375 1.93568 1.96354 1.91811 1.88739 1.88544 1.87088 1.93379 1.85414 1.86303 1.98938 1.87643 1.94369 1.94857 1.86934 1.93736 1.90107 1.90447 1.90198 -2.82248 1.38342 -0.68190 -1.03970 -3.11935 1.08944 -0.14973 2.06029 -2.17732 2.78803 -1.28514 0.76044 -1.55330 1.58040 1.80293 -1.34657 -0.00611 3.12519 2.93177 -0.22011 1.29047 -2.89410 -0.84424 -0.91779 1.18083 -3.05249 -2.97794 -0.87932 1.17054 -1.19164 3.00934 0.93535 1.02358 -1.05863 -3.13262 3.07140 0.98919 -1.08479 0.01994 3.13129 -3.11344 -0.00209 -3.13033 0.03944 0.00326 -3.11016 -2.54483 -0.40530 1.58670 0.62797 2.76750 -1.52368 -0.00172 3.13961 3.10980 -0.03206 -0.00063 3.14133 3.11306 -0.02817 1.28335 -2.91421 -0.79770 -1.82965 0.25598 2.37249 0.96718 -1.14927 3.05076 -1.16992 2.99682 0.91366 3.09285 0.97640 -1.10675 1.72806 -2.46501 -0.30167 -1.40362 0.68649 2.84984 0.00432 -3.13865 -3.13701 0.00321 -0.00309 3.13988 3.13814 -0.00208 0.00006 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 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-0.00001 0.00001 0.00000 0.00013 -0.00005 -0.00007 -0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00019 0.00015 0.00014 0.00005 0.00006 0.00006 -0.00025 -0.00031 -0.00023 -0.00004 -0.00010 -0.00001 0.00008 0.00004 -0.00016 -0.00019 -0.00001 0.00010 0.00021 0.00032 -0.00003 0.00002 0.00004 -0.00006 -0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00011 -0.00009 -0.00008 -0.00011 -0.00010 -0.00009 0.00004 0.00008 0.00008 0.00012 -0.00002 0.00000 -0.00006 -0.00003 -0.00013 -0.00010 -0.00011 -0.00018 -0.00014 -0.00016 -0.00012 -0.00014 -0.00007 -0.00009 -0.00002 -0.00007 -0.00004 -0.00009 -0.00029 -0.00028 -0.00027 -0.00027 -0.00026 -0.00025 0.00021 0.00021 0.00020 0.00016 0.00017 0.00016 0.00014 0.00015 0.00014 0.00008 0.00011 0.00011 -0.00004 -0.00000 0.00000 0.00005 0.00004 0.00007 0.00006 0.00002 0.00003 0.00007 0.00008 0.00024 0.00004 0.00002 -0.00004 0.00003 -0.00005 0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00004 -0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00006 0.00002 -0.00005 0.00003 -0.00007 0.00004 0.00006 0.00002 0.00004 -0.00001 -0.00003 -0.00008 0.00000 0.00005 -0.00004 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00004 0.00003 -0.00000 -0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00001 -0.00004 -0.00002 -0.00029 -0.00001 -0.00007 0.00026 0.00011 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00031 -0.00037 -0.00029 -0.00018 -0.00020 -0.00018 -0.00019 -0.00014 -0.00017 0.00012 0.00017 0.00014 0.00003 0.00008 -0.00030 -0.00025 -0.00014 -0.00012 0.00017 0.00019 0.00003 0.00004 0.00002 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 -0.00012 -0.00015 -0.00009 -0.00008 -0.00011 -0.00005 -0.00009 -0.00012 -0.00006 0.00015 0.00011 0.00011 0.00006 -0.00002 0.00003 0.00003 0.00008 0.00018 0.00017 0.00017 0.00023 0.00022 0.00022 -0.00009 -0.00008 -0.00014 -0.00012 -0.00008 -0.00004 -0.00013 -0.00009 -0.00109 -0.00106 -0.00108 -0.00104 -0.00101 -0.00103 0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00001 -0.00004 -0.00006 -0.00076 -0.00080 -0.00058 -0.00077 -0.00081 -0.00059 0.00004 0.00003 0.00003 0.00001 0.00005 0.00006 0.00001 0.00002 3.43564 2.67886 2.67504 2.31098 2.82818 2.72713 2.58872 2.88052 2.89579 2.06937 2.65598 2.66134 2.85940 2.64405 2.07904 2.07260 2.63833 2.85423 2.05731 2.06710 2.05839 2.89571 2.05847 2.06949 2.88886 2.62729 2.04617 2.62892 2.04980 2.07044 2.06200 2.06318 2.04934 2.06488 2.06547 2.06547 2.05283 2.05181 2.07714 2.06077 2.07594 1.97892 2.11971 2.02606 2.11878 1.96160 1.94883 1.84374 1.95205 1.86504 1.88559 2.10178 2.05702 2.12435 2.11920 2.05390 2.10968 1.92694 1.91940 1.92295 1.88417 1.93299 1.87634 2.07124 2.11366 2.09794 1.93615 1.90932 1.92223 1.88866 1.91771 1.88881 2.01240 1.89674 1.87477 1.90118 1.92351 1.84807 2.14584 2.08467 2.05263 2.11835 2.08525 2.07959 2.10168 2.08492 2.09658 1.94462 1.93373 1.95982 1.87433 1.85686 1.89051 2.09684 2.09261 2.09373 1.93566 1.96359 1.91814 1.88739 1.88540 1.87085 1.93350 1.85413 1.86296 1.98964 1.87654 1.94365 1.94856 1.86935 1.93736 1.90108 1.90448 1.90196 -2.82279 1.38305 -0.68219 -1.03989 -3.11955 1.08926 -0.14992 2.06015 -2.17749 2.78815 -1.28497 0.76058 -1.55327 1.58047 1.80263 -1.34681 -0.00625 3.12507 2.93194 -0.21992 1.29050 -2.89406 -0.84421 -0.91784 1.18079 -3.05255 -2.97796 -0.87933 1.17051 -1.19176 3.00918 0.93525 1.02350 -1.05874 -3.13267 3.07131 0.98907 -1.08486 0.02010 3.13140 -3.11333 -0.00203 -3.13035 0.03947 0.00328 -3.11009 -2.54465 -0.40513 1.58687 0.62820 2.76771 -1.52347 -0.00181 3.13953 3.10966 -0.03218 -0.00071 3.14129 3.11292 -0.02826 1.28225 -2.91528 -0.79878 -1.83069 0.25496 2.37146 0.96720 -1.14928 3.05073 -1.16994 2.99676 0.91359 3.09284 0.97636 -1.10682 1.72730 -2.46581 -0.30225 -1.40439 0.68568 2.84924 0.00436 -3.13862 -3.13698 0.00322 -0.00304 3.13994 3.13814 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.001744 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.622145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8179 1.4176 1.4156 1.2229 1.4966 1.4432 1.3699 1.5243 1.5324 1.0951 1.4055 1.4083 1.5131 1.3992 1.1002 1.0968 1.3962 1.5104 1.0887 1.0939 1.0892 1.5324 1.0893 1.0951 1.5287 1.3903 1.0828 1.3912 1.0847 1.0956 1.0912 1.0918 1.0845 1.0927 1.093 1.093 1.0863 1.0858 1.0992 1.0905 1.0985 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.3845 121.449 116.0853 121.3949 112.3918 111.6559 105.6406 111.8441 106.8587 108.0382 120.4212 117.8589 121.7184 121.4196 117.6792 120.8781 110.4056 109.9747 110.177 107.9517 110.751 107.5091 118.6715 121.1078 120.201 110.9296 109.395 110.1337 108.213 109.8786 108.2255 115.3018 108.672 107.4189 108.9318 110.2068 105.8871 122.9469 119.4441 117.6064 121.3725 119.4758 119.1517 120.4182 119.4553 120.1266 111.4183 110.7925 112.2876 107.3913 106.3918 108.3214 120.1398 119.8969 119.9633 110.9063 112.5023 109.8999 108.1392 108.0279 107.1934 110.7977 106.2344 106.7439 113.9832 107.5115 111.365 111.6448 107.1053 111.0026 108.9234 109.1182 108.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 -161.716 79.264 -39.07 -59.5706 -178.7258 62.4206 -8.579 118.0459 -124.7513 159.7422 -73.6329 43.5699 -88.9974 90.55 103.3001 -77.1525 -0.3502 179.0604 167.9779 -12.6116 73.9384 -165.8195 -48.3712 -52.5853 67.6568 -174.8949 -170.6236 -50.3815 67.0668 -68.276 172.4222 53.5915 58.6467 -60.655 -179.4857 175.9784 56.6767 -62.1541 1.1427 179.4099 -178.3869 -0.1197 -179.3545 2.2595 0.1866 -178.1993 -145.8079 -23.2221 90.9114 35.98 158.5658 -87.3007 -0.0986 179.8862 178.1784 -1.8368 -0.036 179.985 178.365 -1.614 73.5303 -166.9722 -45.7048 -104.8311 14.6664 135.9337 55.4155 -65.848 174.7959 -67.0315 171.7049 52.3489 177.2072 55.9437 -63.4124 99.0105 -141.2349 -17.2844 -80.4215 39.3331 163.2836 0.2475 -179.8313 -179.7373 0.1839 -0.1769 179.902 179.8019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1683,.8349,-.4739;-2.3905,-.9777,-1.0896;2.1513,-2.383,.4765;.3755,-.9777,.2194;-.4578,-2.14,-.2216;-.2202,.2969,.5407;-.409,1.2664,-.4592;-1.9514,-1.8707,-.08;-.6085,.5242,1.8752;-.0919,-2.5926,-1.6392;-.0223,1.0016,-1.8979;1.6786,-1.2567,.5367;-1.0032,2.4771,-.0866;-1.199,1.7463,2.2021;-.3625,-.5116,2.9466;-1.3968,2.7168,1.2251;.4977,2.2182,-2.6709;2.5672,-.0909,.9705;-3.632,-.3642,-.796;-.2154,-2.9555,.4678;-2.4795,-2.8314,-.1724;-2.1803,-1.4624,.9118;-.3797,-1.8421,-2.3735;-.6224,-3.5203,-1.8726;.978,-2.7857,-1.7068;.7364,.2201,-1.9169;-.8992,.5804,-2.4009;-1.1608,3.2453,-.8333;-1.5032,1.9347,3.2261;.6973,-.5603,3.2202;-.9224,-.2726,3.8522;-.644,-1.5159,2.6241;-1.8576,3.6629,1.487;1.343,2.6773,-2.1525;-.2702,2.9828,-2.8133;.8361,1.9113,-3.6638;2.0668,.6324,1.6081;3.4414,-.5106,1.4589;-4.4308,-1.1078,-.6654;-3.8808,.2773,-1.642;-3.562,.2517,.111; 0.3945406 0.3288399 0.2929476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.50D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 -1.63608713e+00 5.85707687e-01 6.61010757e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001265608 -0.003427786 0.010829082 -0.001495620 -0.002626651 0.009802550 -0.008785569 0.014183153 0.000305565 -0.000662968 0.000910595 0.001538347 -0.005568352 0.002165720 -0.003393935 0.002842307 -0.003844213 -0.000728055 -0.001055896 -0.000890382 0.001813684 -0.000316662 0.009511240 -0.008627891 0.000552797 0.001885037 -0.002548743 -0.003249821 0.000812860 0.004319068 -0.003051587 0.001939517 0.001012721 0.007025525 -0.005457483 -0.000144888 0.000468741 -0.004572550 0.002994231 0.003099387 -0.000428297 -0.003936207 -0.000087250 0.002887707 -0.003728796 0.002899027 -0.004084874 -0.000975811 0.000736318 -0.001502294 0.003776660 0.004906650 0.003237135 -0.007897790 0.001337893 -0.010523293 -0.005775888 0.001378227 0.001415018 0.000509957 -0.001254466 -0.000876608 0.000189131 0.000339380 -0.001358061 0.001295529 0.000825122 -0.002022882 -0.000741512 -0.001639268 0.000087072 -0.001236411 0.001925277 0.001812331 0.000446653 0.000135182 0.001026527 -0.000717476 -0.001438657 -0.000600119 -0.001407130 -0.000103596 -0.000484554 0.000450393 0.000632828 0.000076443 -0.001025534 0.000480774 0.001220132 0.001571253 0.000807136 -0.000774497 -0.001371030 -0.001509540 0.000471060 0.000957342 0.000853083 -0.001319989 -0.000348984 0.001869642 0.001069142 0.000100037 0.000249957 -0.001762233 -0.000648277 -0.001412657 0.000407977 0.001921759 -0.000986619 -0.000941944 0.000092413 -0.001409619 0.000620292 0.000392293 -0.001806245 0.001124403 -0.000901542 -0.000364080 -0.000554699 0.001517257 0.001567613 0.001190052 0.000319971 0.014183153 0.003293829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1250.54122152151 -1250.54122500147 -0.000003479960 -1250.54122502249 -0.000000021018 -1250.54122503996 -0.000000017468 -1250.54122504285 -0.000000002888 -1250.54122504359 -0.000000000739 -1250.54122504369 -0.000000000107 -1250.54122504372 -0.000000000027 -1250.54122504365 0.000000000069 -1250.54122504 9 1.245971177397e+03 -6.431325009484e+03 2.185758731615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118067.400S 2022-11-11T23:51:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.078701 -0.050090 -0.247674 0.122621 0.068401 0.257405 0.571680 -0.318002 -0.159473 -0.494298 -0.168779 0.066593 -0.445868 -0.251170 -0.399269 -0.257444 -0.800239 -0.738931 -0.273243 0.171904 0.152131 0.115194 0.172007 0.140001 0.176976 0.164419 0.193676 0.116015 0.116240 0.174907 0.152889 0.152858 0.123314 0.158497 0.129450 0.146544 0.232977 0.234679 0.126821 0.145540 0.142039 -0.00000 -101.54549 -19.13563 -19.09871 -14.35411 -10.28417 -10.23943 -10.23046 -10.22251 -10.22038 -10.22031 -10.19932 -10.19354 -10.18563 -10.18360 -10.18274 -10.17928 -10.16787 -10.15888 -10.15666 -9.45990 -7.22474 -7.21457 -7.21432 -1.05410 -1.04851 -0.95429 -0.86859 -0.85910 -0.80457 -0.79737 -0.77083 -0.73618 -0.71884 -0.70741 -0.69872 -0.66859 -0.64451 -0.62540 -0.61111 -0.57690 -0.55807 -0.52410 -0.51682 -0.50425 -0.49622 -0.48695 -0.47857 -0.46364 -0.45363 -0.45231 -0.44386 -0.43898 -0.43488 -0.43006 -0.42162 -0.41697 -0.41039 -0.40861 -0.39676 -0.38833 -0.38294 -0.37718 -0.37012 -0.36929 -0.35380 -0.34794 -0.34316 -0.34203 -0.33105 -0.31499 -0.30463 -0.27761 -0.27355 -0.26185 -0.25466 -0.25141 -0.03508 -0.02881 -0.02331 -0.00772 0.00369 0.00651 0.01262 0.01882 0.02396 0.02515 0.03461 0.03776 0.04493 0.04907 0.05085 0.05178 0.05476 0.06199 0.06507 0.06883 0.07122 0.07742 0.08295 0.08544 0.08615 0.09021 0.09618 0.10013 0.10286 0.10659 0.10916 0.11055 0.11653 0.11821 0.12455 0.12761 0.13093 0.13396 0.13624 0.14269 0.14586 0.14911 0.15290 0.15712 0.15748 0.16384 0.16472 0.16824 0.16879 0.17351 0.17522 0.17845 0.18241 0.18691 0.18791 0.18919 0.18973 0.19503 0.19861 0.20181 0.20541 0.20695 0.20833 0.20939 0.21357 0.21806 0.22078 0.22400 0.22705 0.22890 0.23068 0.23350 0.23937 0.24258 0.24565 0.24932 0.25252 0.25482 0.25787 0.26392 0.26816 0.27145 0.27657 0.27749 0.28005 0.28650 0.29118 0.29508 0.29995 0.30696 0.30757 0.31239 0.31750 0.32138 0.33251 0.33462 0.33613 0.34255 0.34842 0.35140 0.35423 0.36204 0.36765 0.37182 0.37700 0.37972 0.39260 0.39831 0.39994 0.40356 0.41699 0.42214 0.42870 0.43600 0.44593 0.45278 0.46328 0.46607 0.47324 0.47976 0.48417 0.49228 0.49480 0.50026 0.51068 0.51829 0.52443 0.52592 0.52931 0.53753 0.55204 0.55280 0.55952 0.56265 0.56872 0.57682 0.58249 0.59182 0.59956 0.60224 0.61132 0.61738 0.62266 0.62701 0.63144 0.63934 0.64054 0.65127 0.65625 0.66404 0.67163 0.67411 0.67747 0.68394 0.69082 0.69398 0.69731 0.69962 0.70583 0.70767 0.71711 0.72014 0.72587 0.72958 0.73430 0.74001 0.74572 0.75191 0.75919 0.76244 0.76990 0.77511 0.77912 0.78513 0.79619 0.80012 0.80120 0.80969 0.81454 0.83047 0.84089 0.84274 0.86047 0.86374 0.87292 0.89204 0.89584 0.90657 0.91258 0.92806 0.93796 0.95018 0.95706 0.97158 0.98367 0.98493 1.00423 1.01130 1.02102 1.02216 1.03324 1.04207 1.05597 1.06554 1.06966 1.08521 1.09795 1.10949 1.11562 1.12621 1.14061 1.14755 1.15163 1.16408 1.17776 1.19983 1.22323 1.23176 1.23674 1.24893 1.25588 1.27805 1.28559 1.29944 1.30508 1.31474 1.31635 1.33867 1.35959 1.36241 1.38103 1.38309 1.39858 1.41295 1.43188 1.44600 1.44930 1.45954 1.46386 1.48293 1.49169 1.49422 1.49770 1.51648 1.52040 1.53458 1.54153 1.54633 1.54888 1.56247 1.56788 1.56922 1.57513 1.58857 1.59242 1.59473 1.59928 1.60155 1.61514 1.62027 1.62767 1.63821 1.64937 1.65496 1.65679 1.66238 1.67263 1.68540 1.69001 1.69344 1.69916 1.70909 1.71419 1.71689 1.72676 1.73257 1.74240 1.74940 1.75889 1.76928 1.77767 1.79180 1.79758 1.80135 1.81176 1.82657 1.83778 1.84603 1.84889 1.86138 1.87244 1.88072 1.88759 1.89781 1.90353 1.91323 1.91854 1.92468 1.94549 1.95460 1.96591 1.96738 1.99790 2.00491 2.00721 2.02908 2.04791 2.07320 2.08306 2.09279 2.09699 2.10610 2.11882 2.13939 2.14329 2.14795 2.17105 2.17720 2.18947 2.20007 2.21144 2.22336 2.22395 2.23415 2.25512 2.26315 2.28853 2.29133 2.31192 2.33697 2.34714 2.37353 2.37599 2.38596 2.39000 2.40544 2.42119 2.42673 2.43893 2.45181 2.46225 2.46450 2.47601 2.49042 2.50308 2.50860 2.51852 2.52188 2.53069 2.54737 2.54950 2.55413 2.56112 2.56962 2.58488 2.59317 2.60474 2.61595 2.61639 2.63534 2.64894 2.65908 2.66272 2.67683 2.68940 2.69537 2.69797 2.70769 2.71639 2.73473 2.74203 2.75104 2.77079 2.77345 2.78512 2.79106 2.79735 2.80403 2.81737 2.84046 2.85162 2.85318 2.85762 2.87150 2.87229 2.88533 2.89522 2.92189 2.93647 2.95438 2.95614 2.96640 2.98995 3.01089 3.02225 3.03146 3.04938 3.06498 3.09899 3.10738 3.12456 3.16612 3.18642 3.19622 3.21097 3.23136 3.25379 3.26074 3.27179 3.29082 3.30972 3.36139 3.38350 3.39871 3.44252 3.45000 3.48214 3.50079 3.58710 3.60781 3.66260 3.70254 3.77110 3.78528 3.79616 3.80051 3.81378 3.82016 3.82443 3.83912 3.84523 3.84991 3.86325 3.87433 3.92387 4.01019 4.03297 4.08921 4.09816 4.12224 4.13452 4.16432 4.18432 4.22165 4.31298 4.33556 4.42329 4.85531 4.89440 5.02065 5.14366 5.17202 5.26867 5.45281 5.69358 5.81482 9.85018 23.64102 23.82063 23.83334 23.89896 23.90286 23.92336 23.92967 23.94876 23.98825 24.00221 24.02012 24.02754 24.08469 24.10105 24.18488 25.98268 26.16237 26.57599 35.63149 49.97192 50.04656 215.85633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051725 -0.070702 -0.255046 0.117729 0.090160 0.249305 0.636359 -0.321683 -0.180178 -0.502329 -0.228202 0.039603 -0.437551 -0.215217 -0.396893 -0.268760 -0.807717 -0.692498 -0.267006 0.173328 0.154606 0.117301 0.171952 0.140089 0.177631 0.165215 0.199364 0.118478 0.117659 0.173866 0.153009 0.151280 0.124855 0.157945 0.129685 0.146847 0.232495 0.234425 0.127904 0.147566 0.143401 -0.00000 -1.63924764e+00 5.96900748e-01 7.17162454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1666 1.5172 1.8228 4.7942 -127.3348 -127.0249 -117.4114 4.8695 0.7553 -0.1580 -3.4111 -3.1012 6.5123 4.8695 0.7553 -0.1580 -32.8851 8.7384 9.1520 -37.8953 6.3861 5.5346 6.4986 2.5563 -7.4114 3.6306 -2648.6309 -2151.3483 -1680.3606 39.4603 65.1612 46.9636 22.9516 -10.0592 1.5285 -844.7468 -708.3589 -648.4914 -0.6862 -22.8795 -16.2617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1250.541225 4.425E-9 1.384E-5 2.342648,-4.6371372,2.2944891,2.3742999,-1.1529439,-2.817279 C01 [X(C15H22Cl1N1O2)] 0.1833934 -1.2810905 -1.3721951 -0.000003346 -0.000017175 0.000058247 -0.000003311 -0.000008489 -0.000002566 0.000015587 -0.000010794 0.000001895 0.000010925 -0.000010685 -0.000048142 -0.000005646 -0.000008220 0.000027024 -0.000019716 0.000037533 0.000020109 -0.000001655 -0.000013304 0.000014234 0.000008090 0.000021055 0.000016627 0.000007820 -0.000009280 -0.000010908 0.000016358 -0.000011088 -0.000028478 0.000014045 -0.000004903 -0.000000201 -0.000027166 0.000010927 0.000026354 -0.000008115 -0.000006636 0.000007632 0.000001617 0.000007537 -0.000015531 0.000001138 -0.000010625 0.000017579 0.000000710 -0.000007276 0.000003379 -0.000005839 0.000003369 -0.000017278 0.000004155 0.000019919 -0.000079296 -0.000000043 0.000005955 0.000004033 -0.000000687 0.000009487 -0.000003382 -0.000002496 -0.000002279 -0.000008304 -0.000001963 -0.000000687 -0.000006331 -0.000004263 -0.000001534 0.000007005 -0.000005984 0.000005267 0.000000374 -0.000007279 0.000002481 0.000007084 -0.000003260 -0.000003551 0.000003501 -0.000003199 0.000001719 -0.000007311 0.000002847 -0.000000945 0.000004414 -0.000001297 -0.000003988 -0.000002405 -0.000003884 0.000003806 0.000002312 0.000004041 0.000005227 -0.000006527 -0.000002381 0.000003719 -0.000009163 0.000003040 -0.000001657 -0.000001108 0.000000841 0.000002452 0.000002131 0.000001600 -0.000005942 0.000004468 -0.000001435 -0.000001913 0.000007485 0.000012116 0.000006012 0.000009284 0.000006691 -0.000002162 0.000004404 -0.000002926 0.000000042 -0.000002021 0.000001144 -0.000002535 0.000000894 0.000003126 -0.000000841 -0.000001517 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5194,1.4431,2.4985;-2.3452,-1.3501,-.9406;-.5865,3.1714,.2917;-.4645,.9538,-.22;-1.874,1.0099,-.72;.3799,-.1884,-.4747;.3955,-1.2748,.4168;-2.2009,-.1404,-1.6654;1.1695,-.1762,-1.6408;-2.8795,1.1041,.4325;-.4824,-1.2967,1.6491;.0495,2.1272,.2654;1.2259,-2.3576,.1075;1.9825,-1.2786,-1.9109;1.1725,1.0156,-2.5687;2.0086,-2.3643,-1.0415;.1245,-1.9899,2.8734;1.4794,2.1044,.8056;-2.24,-2.5063,-1.7506;-1.9428,1.9322,-1.3063;-3.1412,.1024,-2.1824;-1.4222,-.2481,-2.4302;-2.9009,.1793,1.0065;-3.8807,1.2784,.0277;-2.6255,1.9389,1.0844;-.7374,-.2712,1.9138;-1.426,-1.7779,1.3709;1.2619,-3.2092,.7752;2.5956,-1.2827,-2.8057;1.7247,1.8576,-2.1366;1.6488,.7661,-3.5182;.165,1.3817,-2.7759;2.6416,-3.2175,-1.2594;1.0911,-1.5503,3.1312;.269,-3.0622,2.7182;-.5398,-1.8746,3.7337;2.1615,1.4909,.2237;1.8233,3.1326,.8632;-3.0053,-2.5196,-2.5394;-2.388,-3.3685,-1.0995;-1.2457,-2.5741,-2.2127; Gaussian 16 GINC-BELVIS26 APULGAR Optimization metolachlor CONF56 gas EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5194,1.4431,2.4985;-2.3452,-1.3501,-.9406;-.5865,3.1714,.2917;-.4645,.9538,-.22;-1.874,1.0099,-.72;.3799,-.1884,-.4747;.3955,-1.2748,.4168;-2.2009,-.1404,-1.6654;1.1695,-.1762,-1.6408;-2.8796,1.1041,.4325;-.4824,-1.2967,1.6491;.0495,2.1272,.2654;1.2259,-2.3576,.1075;1.9825,-1.2786,-1.9109;1.1725,1.0156,-2.5687;2.0086,-2.3643,-1.0415;.1245,-1.9899,2.8734;1.4794,2.1044,.8056;-2.24,-2.5063,-1.7506;-1.9428,1.9322,-1.3063;-3.1412,.1024,-2.1824;-1.4222,-.2481,-2.4302;-2.9009,.1793,1.0065;-3.8807,1.2784,.0277;-2.6255,1.9389,1.0844;-.7374,-.2712,1.9138;-1.426,-1.7779,1.3709;1.2619,-3.2092,.7752;2.5956,-1.2827,-2.8057;1.7247,1.8576,-2.1366;1.6488,.7661,-3.5182;.165,1.3817,-2.7759;2.6416,-3.2175,-1.2594;1.0911,-1.5503,3.1312;.269,-3.0622,2.7182;-.5398,-1.8746,3.7337;2.1615,1.4909,.2237;1.8233,3.1326,.8632;-3.0053,-2.5196,-2.5394;-2.388,-3.3685,-1.0995;-1.2457,-2.5741,-2.2127; Optimization metolachlor CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolachlor/gas/CONF56/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8179 1.4176 1.4156 1.2229 1.4966 1.4432 1.3699 1.5243 1.5324 1.0951 1.4055 1.4083 1.5131 1.3992 1.1002 1.0968 1.3962 1.5104 1.0887 1.0939 1.0892 1.5324 1.0893 1.0951 1.5287 1.3903 1.0828 1.3912 1.0847 1.0956 1.0912 1.0918 1.0845 1.0927 1.093 1.093 1.0863 1.0858 1.0992 1.0905 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.3845 121.449 116.0853 121.3949 112.3918 111.6559 105.6406 111.8441 106.8587 108.0382 120.4212 117.8589 121.7184 121.4196 117.6792 120.8781 110.4056 109.9747 110.177 107.9517 110.751 107.5091 118.6715 121.1078 120.201 110.9296 109.395 110.1337 108.213 109.8786 108.2255 115.3018 108.672 107.4189 108.9318 110.2068 105.8871 122.9469 119.4441 117.6064 121.3725 119.4758 119.1517 120.4182 119.4553 120.1266 111.4183 110.7925 112.2876 107.3913 106.3918 108.3214 120.1398 119.8969 119.9633 110.9063 112.5023 109.8999 108.1392 108.0279 107.1934 110.7977 106.2344 106.7439 113.9832 107.5115 111.365 111.6448 107.1053 111.0026 108.9234 109.1182 108.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 33 -161.716 79.264 -39.07 -59.5706 -178.7258 62.4206 -8.579 118.0459 -124.7513 159.7422 -73.6329 43.5699 -88.9974 90.55 103.3001 -77.1525 -0.3502 179.0604 167.9779 -12.6116 73.9384 -165.8195 -48.3712 -52.5853 67.6568 -174.8949 -170.6236 -50.3815 67.0668 -68.276 172.4222 53.5915 58.6467 -60.655 -179.4857 175.9784 56.6767 -62.1541 1.1427 179.4099 -178.3869 -0.1197 -179.3545 2.2595 0.1866 -178.1993 -145.8079 -23.2221 90.9114 35.98 158.5658 -87.3007 -0.0986 179.8862 178.1784 -1.8368 -0.036 179.985 178.365 -1.614 73.5303 -166.9722 -45.7048 -104.8311 14.6664 135.9337 55.4155 -65.848 174.7959 -67.0315 171.7049 52.3489 177.2072 55.9437 -63.4124 99.0105 -141.2349 -17.2844 -80.4215 39.3331 163.2836 0.2475 -179.8313 -179.7373 0.1839 -0.1769 179.902 179.8019 -0.1192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00233 0.00249 0.00279 0.00312 0.00329 0.00560 0.00688 0.01103 0.01448 0.01564 0.01701 0.01943 0.01991 0.02309 0.02362 0.02504 0.02661 0.02833 0.03364 0.04026 0.04070 0.04345 0.04415 0.04599 0.04619 0.04641 0.04749 0.04926 0.05188 0.05609 0.05680 0.05857 0.06279 0.06426 0.08022 0.08162 0.08613 0.08697 0.10353 0.11313 0.11499 0.11793 0.12024 0.12094 0.12362 0.12381 0.12408 0.12799 0.13153 0.13773 0.13825 0.14315 0.14429 0.15220 0.15438 0.15512 0.16202 0.17909 0.18087 0.18501 0.18698 0.19087 0.19274 0.19370 0.19889 0.20107 0.20882 0.21235 0.22233 0.22485 0.23662 0.24549 0.25005 0.25946 0.26225 0.27675 0.28712 0.30368 0.30736 0.31193 0.31286 0.31654 0.31738 0.32110 0.32535 0.32752 0.33013 0.33125 0.33216 0.33364 0.33553 0.33663 0.33928 0.34148 0.34267 0.34418 0.34498 0.34865 0.34992 0.35124 0.35311 0.35557 0.35649 0.36280 0.36851 0.39341 0.40203 0.42797 0.44092 0.44941 0.46389 0.48099 0.50546 0.55719 0.58683 0.79353 Angle between quadratic step and forces= 79.47 degrees. 1 2 3 0.00109875 0.00000214 0.00000000 0.00000206 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.43540 2.67882 2.67503 2.31102 2.82815 2.72717 2.58871 2.88058 2.89583 2.06936 2.65596 2.66132 2.85943 2.64403 2.07903 2.07259 2.63834 2.85425 2.05731 2.06709 2.05838 2.89572 2.05848 2.06948 2.88885 2.62731 2.04617 2.62889 2.04979 2.07045 2.06200 2.06316 2.04934 2.06488 2.06547 2.06546 2.05284 2.05181 2.07715 2.06077 2.07594 1.97893 2.11968 2.02607 2.11874 1.96161 1.94876 1.84378 1.95205 1.86504 1.88562 2.10175 2.05703 2.12439 2.11917 2.05389 2.10972 1.92694 1.91942 1.92295 1.88411 1.93297 1.87639 2.07121 2.11373 2.09790 1.93609 1.90930 1.92220 1.88867 1.91774 1.88889 2.01240 1.89668 1.87481 1.90122 1.92347 1.84808 2.14583 2.08469 2.05262 2.11835 2.08525 2.07959 2.10169 2.08489 2.09660 1.94462 1.93369 1.95979 1.87433 1.85689 1.89057 2.09683 2.09260 2.09375 1.93568 1.96354 1.91811 1.88739 1.88544 1.87088 1.93379 1.85414 1.86303 1.98938 1.87643 1.94369 1.94857 1.86934 1.93736 1.90107 1.90447 1.90198 -2.82248 1.38342 -0.68190 -1.03970 -3.11935 1.08944 -0.14973 2.06029 -2.17732 2.78803 -1.28514 0.76044 -1.55330 1.58040 1.80293 -1.34657 -0.00611 3.12519 2.93177 -0.22011 1.29047 -2.89410 -0.84424 -0.91779 1.18083 -3.05249 -2.97794 -0.87932 1.17054 -1.19164 3.00934 0.93535 1.02358 -1.05863 -3.13262 3.07140 0.98919 -1.08479 0.01994 3.13129 -3.11344 -0.00209 -3.13033 0.03944 0.00326 -3.11016 -2.54483 -0.40530 1.58670 0.62797 2.76750 -1.52368 -0.00172 3.13961 3.10980 -0.03206 -0.00063 3.14133 3.11306 -0.02817 1.28335 -2.91421 -0.79770 -1.82965 0.25598 2.37249 0.96718 -1.14927 3.05076 -1.16992 2.99682 0.91366 3.09285 0.97640 -1.10675 1.72806 -2.46501 -0.30167 -1.40362 0.68649 2.84984 0.00432 -3.13865 -3.13701 0.00321 -0.00309 3.13988 3.13814 -0.00208 0.00006 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00004 -0.00002 -0.00003 -0.00002 -0.00006 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00006 -0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00006 -0.00000 -0.00003 0.00001 0.00007 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00005 0.00008 0.00004 0.00005 -0.00006 0.00018 -0.00003 -0.00012 0.00005 -0.00001 0.00013 -0.00009 -0.00004 0.00005 0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00007 0.00007 -0.00007 0.00005 -0.00017 0.00013 0.00009 -0.00004 0.00011 -0.00002 -0.00005 -0.00009 0.00003 0.00007 -0.00009 -0.00004 0.00007 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00012 0.00007 -0.00003 0.00007 -0.00012 -0.00011 0.00001 0.00001 -0.00002 -0.00004 0.00008 0.00003 -0.00000 -0.00005 -0.00003 -0.00029 -0.00007 -0.00014 0.00033 0.00011 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00047 0.00040 0.00052 -0.00033 -0.00033 -0.00030 -0.00044 -0.00051 -0.00045 0.00052 0.00045 0.00051 0.00020 0.00016 -0.00081 -0.00085 -0.00027 -0.00014 0.00069 0.00082 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00021 -0.00021 -0.00013 -0.00024 -0.00024 -0.00017 -0.00026 -0.00026 -0.00018 0.00009 -0.00006 0.00013 -0.00002 0.00017 0.00008 0.00013 0.00004 0.00011 0.00013 0.00007 0.00027 0.00028 0.00023 -0.00009 -0.00012 -0.00024 -0.00027 -0.00014 -0.00010 -0.00006 -0.00002 -0.00455 -0.00434 -0.00446 -0.00464 -0.00443 -0.00454 0.00023 0.00019 0.00016 0.00015 0.00011 0.00008 0.00018 0.00015 0.00012 -0.00120 -0.00127 -0.00094 -0.00133 -0.00140 -0.00107 0.00008 0.00002 0.00011 0.00005 0.00004 0.00010 -0.00001 0.00006 0.00041 0.00004 -0.00002 -0.00003 -0.00002 -0.00006 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00006 -0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00006 -0.00000 -0.00003 0.00001 0.00007 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00005 0.00008 0.00004 0.00005 -0.00006 0.00018 -0.00003 -0.00012 0.00005 -0.00001 0.00013 -0.00009 -0.00004 0.00005 0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00007 0.00007 -0.00007 0.00005 -0.00017 0.00013 0.00009 -0.00004 0.00011 -0.00002 -0.00005 -0.00009 0.00003 0.00007 -0.00009 -0.00004 0.00007 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00012 0.00007 -0.00003 0.00007 -0.00012 -0.00011 0.00001 0.00001 -0.00002 -0.00004 0.00008 0.00003 -0.00000 -0.00005 -0.00003 -0.00029 -0.00007 -0.00014 0.00033 0.00011 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00047 0.00040 0.00052 -0.00033 -0.00033 -0.00030 -0.00044 -0.00051 -0.00045 0.00052 0.00045 0.00051 0.00020 0.00016 -0.00081 -0.00085 -0.00027 -0.00014 0.00069 0.00082 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00021 -0.00021 -0.00013 -0.00024 -0.00024 -0.00017 -0.00026 -0.00026 -0.00018 0.00009 -0.00006 0.00013 -0.00002 0.00017 0.00008 0.00013 0.00004 0.00011 0.00013 0.00007 0.00027 0.00028 0.00023 -0.00009 -0.00012 -0.00024 -0.00027 -0.00014 -0.00010 -0.00006 -0.00002 -0.00455 -0.00434 -0.00446 -0.00464 -0.00443 -0.00454 0.00023 0.00019 0.00016 0.00015 0.00011 0.00008 0.00018 0.00015 0.00012 -0.00120 -0.00127 -0.00094 -0.00133 -0.00140 -0.00107 0.00008 0.00002 0.00011 0.00005 0.00004 0.00010 -0.00001 0.00006 3.43581 2.67887 2.67501 2.31099 2.82813 2.72711 2.58872 2.88057 2.89579 2.06939 2.65598 2.66138 2.85940 2.64406 2.07904 2.07259 2.63832 2.85422 2.05732 2.06711 2.05840 2.89570 2.05848 2.06950 2.88886 2.62730 2.04618 2.62895 2.04979 2.07042 2.06201 2.06323 2.04935 2.06489 2.06548 2.06548 2.05283 2.05181 2.07716 2.06078 2.07595 1.97898 2.11976 2.02611 2.11879 1.96154 1.94894 1.84374 1.95193 1.86508 1.88562 2.10188 2.05693 2.12435 2.11922 2.05390 2.10966 1.92691 1.91941 1.92292 1.88418 1.93304 1.87632 2.07125 2.11356 2.09803 1.93618 1.90926 1.92230 1.88865 1.91770 1.88880 2.01242 1.89676 1.87473 1.90117 1.92354 1.84804 2.14586 2.08466 2.05262 2.11836 2.08524 2.07959 2.10166 2.08493 2.09659 1.94474 1.93376 1.95975 1.87440 1.85677 1.89045 2.09684 2.09261 2.09373 1.93564 1.96362 1.91815 1.88738 1.88539 1.87084 1.93350 1.85407 1.86289 1.98971 1.87654 1.94371 1.94858 1.86933 1.93737 1.90107 1.90448 1.90195 -2.82201 1.38382 -0.68138 -1.04003 -3.11968 1.08915 -0.15017 2.05978 -2.17777 2.78855 -1.28468 0.76095 -1.55310 1.58056 1.80212 -1.34741 -0.00639 3.12505 2.93245 -0.21929 1.29052 -2.89403 -0.84417 -0.91783 1.18080 -3.05252 -2.97794 -0.87931 1.17055 -1.19185 3.00913 0.93522 1.02334 -1.05887 -3.13279 3.07115 0.98894 -1.08497 0.02004 3.13124 -3.11331 -0.00211 -3.13016 0.03952 0.00339 -3.11012 -2.54472 -0.40517 1.58678 0.62824 2.76778 -1.52346 -0.00181 3.13949 3.10956 -0.03232 -0.00077 3.14123 3.11300 -0.02819 1.27879 -2.91856 -0.80216 -1.83429 0.25155 2.36795 0.96741 -1.14907 3.05092 -1.16978 2.99693 0.91374 3.09303 0.97655 -1.10664 1.72686 -2.46629 -0.30260 -1.40495 0.68509 2.84877 0.00440 -3.13863 -3.13690 0.00326 -0.00305 3.13998 3.13813 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.007730 0.001099 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.149704e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1749.1102220206 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0563465917 0.000000 5.879116 0.000000 3.505999 5.005551 0.000000 3.400852 3.060075 2.279129 0.000000 4.697007 2.416598 2.711768 1.496591 0.000000 3.577762 2.998747 3.579093 1.443158 2.564412 0.000000 3.603256 3.059337 4.555113 2.472278 3.415097 1.405475 0.000000 5.803983 1.417572 4.171883 2.510272 1.524338 2.842666 3.516265 0.000000 4.458552 3.771051 4.245520 2.442439 3.393707 1.408308 2.457630 3.370668 0.000000 4.871771 2.862471 3.090641 2.506136 1.532408 3.621829 4.047878 2.531833 4.725687 0.000000 3.497847 3.190465 4.670887 2.925511 3.587365 2.546029 1.513147 3.908444 3.848054 3.604142 0.000000 2.759602 4.390915 1.222941 1.369888 2.432966 2.453371 3.422902 3.732848 3.192745 3.107080 3.730969 0.000000 4.499800 3.855649 5.821400 3.732341 4.651229 2.399988 1.399158 4.449984 2.796125 5.379905 2.533839 4.639190 0.000000 5.202418 4.435631 5.590499 3.718952 4.639783 2.412322 2.817240 4.342417 1.396152 5.899808 4.330054 4.480203 2.410510 0.000000 5.097013 4.541053 3.990393 2.863536 3.563545 2.542161 3.842277 3.678641 1.510402 5.043218 5.086725 3.244820 4.306187 2.520338 0.000000 5.221850 4.471489 6.257526 4.219187 5.153958 2.776422 2.432286 4.801612 2.418945 6.172249 3.818963 5.071492 1.390310 1.391150 3.802005 0.000000 3.724477 4.588650 5.814703 4.310726 5.089791 3.810611 2.572868 5.424908 4.975939 4.955376 1.532351 4.874228 2.999747 5.181476 6.304606 4.360821 0.000000 1.817935 5.441464 2.381297 2.480809 3.843275 2.846915 3.569978 4.968839 3.358861 4.487787 4.015849 1.528714 4.523335 4.367720 3.558828 4.864273 4.782759 0.000000 6.912636 1.415563 6.256267 4.179349 3.682251 3.723417 3.627630 2.367745 4.131031 4.267208 4.013659 5.547473 3.935306 4.400189 4.971720 4.309671 5.219061 6.451765 0.000000 5.167512 3.326979 2.434982 2.079090 1.095058 3.253260 4.326888 2.119188 3.774055 2.141649 4.614391 2.545147 5.517418 5.107112 3.484118 5.843294 6.093233 4.025121 4.470491 0.000000 6.740143 2.070125 4.697513 3.426442 2.137234 3.924174 4.600125 1.100174 4.353505 2.812324 4.868941 4.502449 5.510621 5.313488 4.426257 5.822998 6.372150 5.855423 2.793545 2.356191 0.000000 5.983743 2.070012 4.449746 2.691949 2.170531 2.659888 3.530392 1.096769 2.710165 3.485253 4.315420 3.882541 4.231091 3.594899 2.889437 4.263479 5.792631 4.942030 2.495960 2.507535 1.771818 0.000000 4.833450 2.537539 3.849756 2.835557 2.173799 3.618435 3.650815 2.780517 4.868541 1.088679 2.905228 3.612258 4.926912 5.872317 5.484009 5.896430 4.164639 4.788878 3.905172 3.056120 3.198854 3.765647 0.000000 5.940787 3.194448 3.808566 3.440499 2.158260 4.533971 4.995630 2.775100 5.513985 1.093858 4.561591 4.027815 6.269308 6.683806 5.687303 7.006920 5.901035 5.478863 4.491986 2.441807 2.610409 3.796800 1.768094 0.000000 4.407477 3.872536 2.511038 2.709574 2.164218 3.998619 4.460956 3.473459 5.128575 1.089250 3.921801 2.803901 5.852135 6.368489 5.350004 6.671770 5.118517 4.117701 5.286290 2.486305 3.782902 4.310818 1.782731 1.768695 0.000000 2.893796 3.449096 3.808694 2.475596 3.141673 2.638246 2.128750 3.869050 4.034923 2.945249 1.089301 3.014783 3.386766 4.800101 5.039496 4.544859 2.148905 3.433066 4.547555 4.083791 4.764078 4.397674 2.388879 3.979811 3.022831 0.000000 4.507953 2.524070 5.134764 3.304242 3.513477 3.032149 2.116842 3.535696 4.286265 3.361483 1.095123 4.318454 2.994056 4.757798 5.484165 4.237893 2.169486 4.881893 3.307001 4.604306 4.370745 4.097355 2.477699 4.143816 3.916113 1.743266 0.000000 4.967916 4.405797 6.660563 4.615422 5.465361 3.386067 2.149650 5.231192 3.878800 5.989436 2.732049 5.496104 1.082787 3.385527 5.388772 2.138231 2.680056 5.318132 4.374512 6.406014 6.253117 5.123173 5.372539 6.866124 6.458370 3.731666 3.102856 0.000000 6.059924 5.281514 6.289577 4.588271 5.439068 3.397086 3.901940 5.060851 2.148309 6.794111 5.414721 5.248031 3.393823 1.084704 2.713621 2.150962 6.233656 5.075380 5.098368 5.760319 5.934545 4.165871 6.847056 7.518668 7.264421 5.865638 5.819089 4.279372 0.000000 4.658192 5.318169 3.600581 3.046736 3.959257 2.959135 4.254273 4.429904 2.165720 5.326051 5.399261 2.940871 4.801320 3.154867 1.095634 4.370876 6.516488 2.962742 5.908501 3.761040 5.172968 3.797745 5.838835 6.036542 5.413473 5.196141 5.953660 5.862233 3.326823 0.000000 6.056034 5.203238 5.029616 3.921613 4.505460 3.432740 4.606542 4.367483 2.154541 6.018955 5.957957 4.327338 4.804329 2.622085 1.091162 4.007822 7.125404 4.529299 5.381010 4.376287 5.016914 3.412257 6.443372 6.588721 6.389753 6.022987 6.311010 5.863945 2.366794 1.762305 0.000000 5.445840 4.139023 3.630123 2.666755 2.919294 2.794024 4.159719 3.024470 2.173497 4.431691 5.212726 3.133445 4.839543 3.335900 1.091776 4.520970 6.579036 3.882872 4.685203 2.627858 3.594453 2.301081 5.015183 4.923269 4.795750 5.053652 5.450656 5.906726 3.606616 1.751436 1.769626 0.000000 6.091146 5.334513 7.324264 5.303631 6.209066 3.860875 3.410098 5.751879 3.400351 7.212613 4.680628 6.132685 2.147572 2.149031 4.668174 1.084463 4.992246 5.825545 4.957543 6.894839 6.731676 5.167490 6.884196 8.025629 7.734631 5.492486 5.053283 2.458311 2.477206 5.231351 4.685810 5.439271 0.000000 3.089314 5.331766 5.759490 4.463348 5.493475 3.919607 2.815613 5.986050 4.966570 5.485865 2.176474 4.777188 3.132564 5.127538 6.251351 4.349323 1.092687 4.349212 5.986785 6.405008 6.991296 6.240315 4.841661 6.507831 5.493348 2.541947 3.079966 2.886568 6.130422 6.305989 7.063358 6.659396 4.945829 0.000000 4.680701 4.811663 6.743722 5.029883 5.744172 4.297151 2.916668 5.818378 5.304793 5.700494 2.196533 5.744028 2.868422 5.248399 6.737638 4.201047 1.093000 5.640578 5.154975 6.784746 6.757219 6.106143 4.846163 6.580243 6.004859 3.073967 2.517433 2.186920 6.252416 7.063463 7.446584 7.067050 4.634052 1.769818 0.000000 4.095480 5.038192 6.108381 4.861862 5.471373 4.625976 3.497983 5.909055 5.889935 5.024449 2.164001 5.328284 4.062009 6.211131 7.141779 5.434758 1.092993 5.336949 5.776342 6.470087 6.758380 6.435616 4.151000 5.902335 5.090377 2.433482 2.525364 3.712081 7.276260 7.315578 8.021986 7.312598 6.070826 1.768565 1.759417 0.000000 2.364147 5.453142 3.221793 2.716848 4.172201 2.545986 3.287134 5.025987 2.690725 5.060160 4.097845 2.206146 3.962308 3.501307 3.000261 4.060457 4.825589 1.086319 6.264822 4.402417 5.986331 4.786478 5.287807 6.049094 4.884340 3.790148 4.987092 4.817151 4.130243 2.428315 3.845786 3.604913 4.959776 4.341440 5.525798 5.562672 0.000000 2.370886 6.381569 2.476949 3.339859 4.547851 3.860407 4.654378 5.770685 4.200702 5.139801 5.054933 2.124792 5.574068 5.213439 4.084493 5.820543 5.759099 1.085770 7.425552 4.509099 6.565405 5.727930 5.573241 6.055741 4.611519 4.387187 5.910079 6.367255 5.792429 3.261071 4.982704 4.365621 6.745275 5.254459 6.650722 6.236679 1.793985 0.000000 7.845803 2.088025 6.801043 4.888779 4.128851 4.599687 4.674867 2.659306 4.871114 4.688202 5.040228 6.228303 4.993523 5.178101 5.472939 5.235162 6.274966 7.258299 1.099180 4.740048 2.649752 2.770910 4.457440 4.667097 5.758020 5.479918 4.281899 5.447079 5.742055 6.457146 5.780540 5.032594 5.832092 7.062304 6.217545 6.770982 7.100366 8.175655 0.000000 7.166920 2.025122 6.924710 4.812054 4.424730 4.261987 3.798776 3.282690 4.810333 4.753151 3.934264 6.164971 3.941956 4.911905 5.835765 4.510195 4.898727 6.966942 1.090511 5.323353 3.713104 3.527064 4.157547 5.009251 5.744062 4.625725 3.091625 4.106256 5.665507 6.730635 6.264216 5.647301 5.034440 5.771411 4.661386 5.385826 6.786950 7.990734 1.781818 0.000000 6.780770 2.079737 6.302195 4.126417 3.932897 3.369651 3.360956 2.671173 3.451074 4.816161 4.138546 5.469972 3.396880 3.491447 4.342873 3.464966 5.299742 6.198718 1.098541 4.649101 3.279917 2.342803 4.547995 5.177326 5.756900 4.752822 3.675350 3.952033 4.095727 5.335595 4.608603 4.237376 4.053889 5.921671 5.181327 6.028814 5.836900 7.172623 1.790514 1.781878 0.000000 C15H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1683,.8349,-.4739;-2.3905,-.9777,-1.0896;2.1513,-2.383,.4765;.3755,-.9777,.2194;-.4578,-2.14,-.2216;-.2202,.2969,.5407;-.409,1.2664,-.4592;-1.9514,-1.8707,-.08;-.6085,.5242,1.8752;-.0919,-2.5926,-1.6392;-.0223,1.0016,-1.8979;1.6786,-1.2567,.5367;-1.0032,2.4771,-.0866;-1.199,1.7463,2.2021;-.3625,-.5116,2.9466;-1.3968,2.7168,1.2251;.4977,2.2182,-2.6709;2.5672,-.0909,.9705;-3.632,-.3642,-.796;-.2154,-2.9555,.4678;-2.4795,-2.8314,-.1724;-2.1803,-1.4624,.9118;-.3797,-1.8421,-2.3735;-.6224,-3.5203,-1.8726;.978,-2.7857,-1.7068;.7364,.2201,-1.9169;-.8992,.5804,-2.4009;-1.1608,3.2453,-.8333;-1.5032,1.9347,3.2261;.6973,-.5603,3.2202;-.9224,-.2726,3.8522;-.644,-1.5159,2.6241;-1.8576,3.6629,1.487;1.343,2.6773,-2.1525;-.2702,2.9828,-2.8133;.8361,1.9113,-3.6638;2.0668,.6324,1.6081;3.4414,-.5106,1.4589;-4.4308,-1.1078,-.6654;-3.8808,.2773,-1.642;-3.562,.2517,.111; 0.3945406 0.3288399 0.2929476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.50D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54122504360 -1250.54122504 1 1.245971177327e+03 -6.431325010481e+03 2.185758732681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 86.22% of shell-pairs survive, threshold= 0.20 IRatSp=86. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 1.90D+02 5.09D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 4.52D+01 1.36D+00. 123 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 3.84D-01 5.23D-02. 123 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 1.05D-03 2.78D-03. 123 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 2.21D-06 1.20D-04. 100 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 3.15D-09 3.59D-06. 24 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 3.53D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 3.64D-14 1.00D-09 XBig12= 4.32D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 742 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.328 -14.053 209.017 -7.294 -4.843 199.892 266.413 -33.039 320.650 -13.455 -13.632 312.363 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90336.500S 2022-11-12T01:26:00.000 -101.54549 -19.13563 -19.09871 -14.35411 -10.28417 -10.23943 -10.23046 -10.22251 -10.22038 -10.22031 -10.19932 -10.19354 -10.18563 -10.18360 -10.18274 -10.17928 -10.16787 -10.15888 -10.15666 -9.45990 -7.22474 -7.21457 -7.21432 -1.05410 -1.04851 -0.95429 -0.86859 -0.85910 -0.80457 -0.79737 -0.77083 -0.73618 -0.71884 -0.70741 -0.69872 -0.66859 -0.64451 -0.62540 -0.61111 -0.57690 -0.55807 -0.52410 -0.51682 -0.50425 -0.49622 -0.48695 -0.47857 -0.46364 -0.45363 -0.45231 -0.44386 -0.43898 -0.43488 -0.43006 -0.42162 -0.41697 -0.41039 -0.40861 -0.39676 -0.38833 -0.38294 -0.37718 -0.37012 -0.36929 -0.35380 -0.34794 -0.34316 -0.34203 -0.33105 -0.31499 -0.30463 -0.27761 -0.27355 -0.26185 -0.25466 -0.25141 -0.03508 -0.02881 -0.02331 -0.00772 0.00369 0.00651 0.01262 0.01882 0.02396 0.02515 0.03461 0.03776 0.04493 0.04907 0.05085 0.05178 0.05476 0.06199 0.06507 0.06883 0.07122 0.07742 0.08295 0.08544 0.08615 0.09021 0.09618 0.10013 0.10286 0.10659 0.10916 0.11055 0.11653 0.11821 0.12455 0.12761 0.13093 0.13396 0.13624 0.14269 0.14586 0.14911 0.15290 0.15712 0.15748 0.16384 0.16472 0.16824 0.16879 0.17351 0.17522 0.17845 0.18241 0.18691 0.18791 0.18919 0.18973 0.19503 0.19861 0.20181 0.20541 0.20695 0.20833 0.20939 0.21357 0.21806 0.22078 0.22400 0.22705 0.22890 0.23068 0.23350 0.23937 0.24258 0.24565 0.24932 0.25252 0.25482 0.25787 0.26392 0.26816 0.27145 0.27657 0.27749 0.28005 0.28650 0.29118 0.29508 0.29995 0.30696 0.30757 0.31239 0.31750 0.32138 0.33251 0.33462 0.33613 0.34255 0.34842 0.35140 0.35423 0.36204 0.36765 0.37182 0.37700 0.37972 0.39260 0.39831 0.39994 0.40356 0.41699 0.42214 0.42870 0.43600 0.44593 0.45278 0.46328 0.46607 0.47324 0.47976 0.48417 0.49228 0.49480 0.50026 0.51068 0.51829 0.52443 0.52592 0.52931 0.53753 0.55204 0.55280 0.55952 0.56265 0.56872 0.57682 0.58249 0.59182 0.59956 0.60224 0.61132 0.61738 0.62266 0.62701 0.63144 0.63934 0.64054 0.65127 0.65625 0.66404 0.67163 0.67411 0.67747 0.68394 0.69082 0.69398 0.69731 0.69962 0.70583 0.70767 0.71711 0.72014 0.72587 0.72958 0.73430 0.74001 0.74572 0.75191 0.75919 0.76244 0.76990 0.77511 0.77912 0.78513 0.79619 0.80012 0.80120 0.80969 0.81454 0.83047 0.84089 0.84274 0.86047 0.86374 0.87292 0.89204 0.89584 0.90657 0.91258 0.92806 0.93796 0.95018 0.95706 0.97158 0.98367 0.98493 1.00423 1.01130 1.02102 1.02216 1.03324 1.04207 1.05597 1.06554 1.06966 1.08521 1.09795 1.10949 1.11562 1.12621 1.14061 1.14755 1.15163 1.16408 1.17776 1.19983 1.22323 1.23176 1.23674 1.24893 1.25588 1.27805 1.28559 1.29944 1.30508 1.31474 1.31635 1.33867 1.35959 1.36241 1.38103 1.38309 1.39858 1.41295 1.43188 1.44600 1.44930 1.45954 1.46386 1.48293 1.49169 1.49422 1.49770 1.51648 1.52040 1.53458 1.54153 1.54633 1.54888 1.56247 1.56788 1.56922 1.57513 1.58857 1.59242 1.59473 1.59928 1.60155 1.61514 1.62027 1.62767 1.63821 1.64937 1.65496 1.65679 1.66238 1.67263 1.68540 1.69001 1.69344 1.69916 1.70909 1.71419 1.71689 1.72676 1.73257 1.74240 1.74940 1.75889 1.76928 1.77767 1.79180 1.79758 1.80135 1.81176 1.82657 1.83778 1.84603 1.84889 1.86138 1.87244 1.88072 1.88759 1.89781 1.90353 1.91323 1.91854 1.92468 1.94549 1.95460 1.96591 1.96738 1.99790 2.00491 2.00721 2.02908 2.04791 2.07320 2.08306 2.09279 2.09699 2.10610 2.11882 2.13939 2.14329 2.14795 2.17105 2.17720 2.18947 2.20007 2.21144 2.22336 2.22395 2.23415 2.25512 2.26315 2.28853 2.29133 2.31192 2.33697 2.34714 2.37353 2.37599 2.38596 2.39000 2.40544 2.42119 2.42673 2.43893 2.45181 2.46225 2.46450 2.47601 2.49042 2.50308 2.50860 2.51852 2.52188 2.53069 2.54737 2.54950 2.55413 2.56112 2.56962 2.58488 2.59317 2.60474 2.61595 2.61639 2.63534 2.64894 2.65908 2.66272 2.67683 2.68940 2.69537 2.69797 2.70769 2.71639 2.73473 2.74203 2.75104 2.77079 2.77345 2.78512 2.79106 2.79735 2.80403 2.81737 2.84046 2.85162 2.85318 2.85762 2.87150 2.87229 2.88533 2.89522 2.92189 2.93647 2.95438 2.95614 2.96640 2.98995 3.01089 3.02225 3.03146 3.04938 3.06498 3.09899 3.10738 3.12456 3.16612 3.18642 3.19622 3.21097 3.23136 3.25379 3.26074 3.27179 3.29082 3.30972 3.36139 3.38350 3.39871 3.44252 3.45000 3.48214 3.50079 3.58710 3.60781 3.66260 3.70254 3.77110 3.78528 3.79616 3.80051 3.81378 3.82016 3.82443 3.83912 3.84523 3.84991 3.86325 3.87433 3.92387 4.01019 4.03297 4.08921 4.09816 4.12224 4.13452 4.16432 4.18432 4.22165 4.31298 4.33556 4.42329 4.85531 4.89440 5.02065 5.14366 5.17202 5.26867 5.45281 5.69358 5.81482 9.85018 23.64102 23.82063 23.83334 23.89896 23.90286 23.92336 23.92967 23.94876 23.98825 24.00221 24.02012 24.02754 24.08469 24.10105 24.18488 25.98268 26.16237 26.57599 35.63149 49.97192 50.04656 215.85633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051725 -0.070702 -0.255046 0.117729 0.090160 0.249305 0.636359 -0.321683 -0.180178 -0.502329 -0.228202 0.039603 -0.437551 -0.215217 -0.396893 -0.268760 -0.807717 -0.692498 -0.267006 0.173328 0.154606 0.117301 0.171952 0.140089 0.177631 0.165215 0.199364 0.118478 0.117659 0.173866 0.153009 0.151280 0.124855 0.157945 0.129685 0.146847 0.232495 0.234425 0.127904 0.147566 0.143401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N C C C C C C C C C C C C C C C 0.051725 -0.070702 -0.255046 0.117729 0.263488 0.249305 0.636359 -0.049776 -0.180178 -0.012656 0.136377 0.039603 -0.319073 -0.097558 0.081262 -0.143905 -0.373240 -0.225579 0.151866 0.00000 -1.63924745e+00 5.96900931e-01 7.17161993e-01 1.90327800e+02 -1.40531025e+01 2.09016748e+02 -7.29401019e+00 -4.84312501e+00 1.99892268e+02 -6.5496 -6.0403 0.0008 0.0021 0.0023 0.6278 38.5686 45.0096 54.3230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5643 45.0022 54.3226 69.0029 83.0440 87.4451 112.2676 119.5033 122.0812 142.6830 158.2001 177.6307 196.4526 204.6162 207.6084 237.2484 240.4020 252.2820 271.0589 290.1785 336.1141 360.9166 368.4823 377.1532 407.5964 446.5691 475.2977 513.7518 540.2916 553.9366 572.9517 606.8576 624.0973 659.5814 688.4598 760.6671 768.1975 780.3285 798.3652 821.1598 874.1992 899.9651 911.1727 924.4181 934.0761 964.1343 983.3827 992.4426 1003.0944 1010.9441 1036.4263 1060.1497 1075.1151 1086.2108 1105.1228 1119.7153 1133.2396 1148.8822 1170.5610 1179.1460 1185.3073 1204.5043 1223.1170 1238.8389 1271.5557 1278.2088 1295.0403 1297.6587 1304.3139 1312.0727 1355.5688 1372.9018 1379.3027 1398.2076 1408.5918 1415.0809 1425.0744 1432.0633 1466.3326 1471.4734 1478.0457 1486.8838 1489.2433 1490.6285 1497.3619 1497.6573 1501.4130 1504.0303 1508.1043 1510.1086 1515.8925 1520.1663 1623.5549 1628.3106 1714.2892 2967.4278 2977.1582 3020.2478 3021.8784 3026.4101 3028.4523 3034.9231 3036.1302 3043.6257 3078.2596 3083.0914 3097.8442 3108.8788 3111.1079 3111.6882 3113.1530 3115.9083 3150.0213 3157.6782 3173.7558 3181.4504 3190.9171 6.4714 3.4951 3.6159 3.2653 4.2039 5.0437 3.2384 1.1748 3.4159 2.2144 2.3414 2.7859 4.4770 2.6595 2.5429 1.3001 1.7921 1.5528 2.4566 3.0912 2.6701 2.5922 3.2109 3.3148 3.9654 2.9852 2.9820 3.7018 3.9905 4.8533 3.6216 4.2746 4.7264 3.2705 4.6693 4.6066 2.4502 1.3140 6.1956 1.4814 3.3948 3.4455 1.3377 1.9840 2.0868 1.8209 3.6794 1.3701 1.7536 2.3201 1.7046 1.5574 2.1803 2.2906 1.6745 2.6858 1.7148 1.8119 1.5539 1.3200 1.5936 1.2251 1.8013 3.7331 1.8191 2.0219 1.6631 1.1991 1.2575 2.8352 1.8499 1.5084 2.5148 1.5378 1.2520 1.2367 1.2411 1.2738 1.4529 1.3344 1.1594 1.1599 1.1186 1.0790 1.1447 1.3217 1.0949 1.0522 1.0738 1.2232 1.2476 1.0826 6.7223 5.1667 10.5962 1.0426 1.0600 1.1023 1.0455 1.0966 1.0350 1.0808 1.0717 1.0449 1.0891 1.0996 1.1002 1.0971 1.0566 1.1021 1.0934 1.0916 1.1036 1.0868 1.0921 1.1123 1.0940 0.0057 0.0042 0.0063 0.0092 0.0171 0.0227 0.0240 0.0099 0.0300 0.0266 0.0345 0.0518 0.1018 0.0656 0.0646 0.0431 0.0610 0.0582 0.1063 0.1534 0.1777 0.1989 0.2569 0.2778 0.3881 0.3508 0.3969 0.5757 0.6863 0.8774 0.7005 0.9275 1.0846 0.8383 1.3039 1.5704 0.8519 0.4714 2.3267 0.5885 1.5286 1.6442 0.6543 0.9989 1.0727 0.9973 2.0964 0.7951 1.0396 1.3970 1.0788 1.0313 1.4848 1.5923 1.2049 1.9840 1.2975 1.4091 1.2545 1.0813 1.3191 1.0472 1.5877 3.3756 1.7329 1.9463 1.6434 1.1896 1.2604 2.8757 2.0028 1.6752 2.8188 1.7713 1.4636 1.4591 1.4850 1.5392 1.8405 1.7024 1.4924 1.5108 1.4617 1.4125 1.5122 1.7466 1.4542 1.4023 1.4389 1.6435 1.6892 1.4740 10.4400 8.0712 18.3472 5.4089 5.5356 5.9243 5.6249 5.9176 5.5930 5.8650 5.8207 5.7029 6.0804 6.1580 6.2209 6.2472 6.0256 6.2876 6.2436 6.2442 6.4517 6.3843 6.4815 6.6332 6.5630 0.4390 0.8831 0.9754 0.1300 0.0127 2.5191 1.4547 0.7908 0.5962 6.2199 0.0367 1.0074 1.6765 1.1240 1.8253 1.7134 4.7013 0.9602 0.3206 0.5393 7.3960 6.1004 0.9557 8.4951 2.8195 2.6667 5.5198 0.0271 2.7794 2.5650 8.3724 5.5200 11.8624 0.6316 30.6065 0.7889 3.8135 18.6673 2.6744 19.0396 5.0375 2.8336 0.5039 3.0674 11.6672 10.1321 4.1637 0.1346 0.7303 2.2010 0.2733 4.9969 3.0896 8.2856 2.8382 54.4136 18.4465 28.7636 51.8656 40.5022 8.2188 1.2540 24.1471 10.3351 5.5751 7.1402 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Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metolachlor CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1749.1102220206 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0563465917 0.000000 5.879116 0.000000 3.505999 5.005551 0.000000 3.400852 3.060075 2.279129 0.000000 4.697007 2.416598 2.711768 1.496591 0.000000 3.577762 2.998747 3.579093 1.443158 2.564412 0.000000 3.603256 3.059337 4.555113 2.472278 3.415097 1.405475 0.000000 5.803983 1.417572 4.171883 2.510272 1.524338 2.842666 3.516265 0.000000 4.458552 3.771051 4.245520 2.442439 3.393707 1.408308 2.457630 3.370668 0.000000 4.871771 2.862471 3.090641 2.506136 1.532408 3.621829 4.047878 2.531833 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1683,.8349,-.4739;-2.3905,-.9777,-1.0896;2.1513,-2.383,.4765;.3755,-.9777,.2194;-.4578,-2.14,-.2216;-.2202,.2969,.5407;-.409,1.2664,-.4592;-1.9514,-1.8707,-.08;-.6085,.5242,1.8752;-.0919,-2.5926,-1.6392;-.0223,1.0016,-1.8979;1.6786,-1.2567,.5367;-1.0032,2.4771,-.0866;-1.199,1.7463,2.2021;-.3625,-.5116,2.9466;-1.3968,2.7168,1.2251;.4977,2.2182,-2.6709;2.5672,-.0909,.9705;-3.632,-.3642,-.796;-.2154,-2.9555,.4678;-2.4795,-2.8314,-.1724;-2.1803,-1.4624,.9118;-.3797,-1.8421,-2.3735;-.6224,-3.5203,-1.8726;.978,-2.7857,-1.7068;.7364,.2201,-1.9169;-.8992,.5804,-2.4009;-1.1608,3.2453,-.8333;-1.5032,1.9347,3.2261;.6973,-.5603,3.2202;-.9224,-.2726,3.8522;-.644,-1.5159,2.6241;-1.8576,3.6629,1.487;1.343,2.6773,-2.1525;-.2702,2.9828,-2.8133;.8361,1.9113,-3.6638;2.0668,.6324,1.6081;3.4414,-.5106,1.4589;-4.4308,-1.1078,-.6654;-3.8808,.2773,-1.642;-3.562,.2517,.111; 0.3945406 0.3288399 0.2929476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.50D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54122504366 -1250.54122504 1 1.245971177021e+03 -6.431325009218e+03 2.185758731724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051725 -0.070702 -0.255046 0.117730 0.090160 0.249305 0.636358 -0.321683 -0.180178 -0.502329 -0.228202 0.039603 -0.437551 -0.215217 -0.396893 -0.268760 -0.807717 -0.692498 -0.267006 0.173328 0.154606 0.117301 0.171952 0.140089 0.177631 0.165215 0.199364 0.118478 0.117659 0.173866 0.153009 0.151280 0.124855 0.157945 0.129685 0.146847 0.232495 0.234425 0.127904 0.147566 0.143401 -0.00000 -4.1666 1.5172 1.8228 4.7942 -127.3348 -127.0250 -117.4114 4.8695 0.7553 -0.1580 -3.4111 -3.1012 6.5123 4.8695 0.7553 -0.1580 -32.8851 8.7384 9.1520 -37.8953 6.3861 5.5346 6.4986 2.5563 -7.4114 3.6306 -2648.6309 -2151.3483 -1680.3606 39.4603 65.1612 46.9636 22.9516 -10.0592 1.5285 -844.7468 -708.3589 -648.4914 -0.6862 -22.8795 -16.2617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metolachlor CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.541225 RMSD=8.188e-09 Dipole=0.1833935,-1.28109,-1.3721957 Quadrupole=2.3426484,-4.6371401,2.2944917,2.3742998,-1.1529457,-2.8172778 PG=C01 [X(C15H22Cl1N1O2)] 0 1.5193849761 1.4430768779 2.4985203032 0 -2.3451527035 -1.3500710871 -0.9406191741 0 -0.5864662636 3.1714366621 0.2916687137 0 -0.4645157617 0.953845858 -0.2200422612 0 -1.8739996009 1.0098665439 -0.720042938 0 0.3799158844 -0.1884221849 -0.4747277541 0 0.3955065354 -1.2748111918 0.4168297279 0 -2.2009235369 -0.1403610179 -1.6654025384 0 1.1694642398 -0.1761891159 -1.6408297529 0 -2.8795499328 1.104069989 0.4324619283 0 -0.4824168418 -1.2966563162 1.6490577752 0 0.0494889871 2.1271882248 0.2654052183 0 1.2258983614 -2.3575873167 0.1074924964 0 1.9824601465 -1.2786095657 -1.9109173947 0 1.1725327669 1.0156158441 -2.5686797073 0 2.008616416 -2.3643318644 -1.041537527 0 0.124545499 -1.9899399579 2.8734169279 0 1.4793983907 2.1043575112 0.8055948972 0 -2.2399616439 -2.5062517686 -1.7505564272 0 -1.9428323568 1.9321800464 -1.3063459368 0 -3.1412336261 0.1024141323 -2.1823751604 0 -1.4222040215 -0.2481113339 -2.4301829233 0 -2.9009061115 0.1792822169 1.0065122066 0 -3.880698791 1.2784161168 0.0277033925 0 -2.6255206564 1.9388923041 1.0843866519 0 -0.7374335228 -0.2712490441 1.9137886538 0 -1.4259509675 -1.7779489202 1.3708560542 0 1.2618580293 -3.2092367053 0.7751954627 0 2.5956416978 -1.2827173698 -2.8056658497 0 1.7246534628 1.8575929608 -2.1366490108 0 1.6488219842 0.7660861555 -3.5181625535 0 0.165030938 1.3816625945 -2.7758639327 0 2.6416458557 -3.2174954763 -1.2593582877 0 1.0910752075 -1.5502635818 3.1312336234 0 0.2690152383 -3.0621735643 2.7181964115 0 -0.5397813955 -1.8746375275 3.7336549652 0 2.1614818398 1.4909255681 0.2237428068 0 1.8233269555 3.1326036869 0.8632168259 0 -3.0052784166 -2.5196495237 -2.539420867 0 -2.3879904245 -3.3684938911 -1.0995264499 0 -1.2456692097 -2.574108128 -2.212693685 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5194,1.4431,2.4985;-2.3452,-1.3501,-.9406;-.5865,3.1714,.2917;-.4645,.9538,-.22;-1.874,1.0099,-.72;.3799,-.1884,-.4747;.3955,-1.2748,.4168;-2.2009,-.1404,-1.6654;1.1695,-.1762,-1.6408;-2.8796,1.1041,.4325;-.4824,-1.2967,1.6491;.0495,2.1272,.2654;1.2259,-2.3576,.1075;1.9825,-1.2786,-1.9109;1.1725,1.0156,-2.5687;2.0086,-2.3643,-1.0415;.1245,-1.9899,2.8734;1.4794,2.1044,.8056;-2.24,-2.5063,-1.7506;-1.9428,1.9322,-1.3063;-3.1412,.1024,-2.1824;-1.4222,-.2481,-2.4302;-2.9009,.1793,1.0065;-3.8807,1.2784,.0277;-2.6255,1.9389,1.0844;-.7374,-.2712,1.9138;-1.426,-1.7779,1.3709;1.2619,-3.2092,.7752;2.5956,-1.2827,-2.8057;1.7247,1.8576,-2.1366;1.6488,.7661,-3.5182;.165,1.3817,-2.7759;2.6416,-3.2175,-1.2594;1.0911,-1.5503,3.1312;.269,-3.0622,2.7182;-.5398,-1.8746,3.7337;2.1615,1.4909,.2237;1.8233,3.1326,.8632;-3.0053,-2.5196,-2.5394;-2.388,-3.3685,-1.0995;-1.2457,-2.5741,-2.2127; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metolachlor CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1749.1102220206 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0563465917 0.000000 5.879116 0.000000 3.505999 5.005551 0.000000 3.400852 3.060075 2.279129 0.000000 4.697007 2.416598 2.711768 1.496591 0.000000 3.577762 2.998747 3.579093 1.443158 2.564412 0.000000 3.603256 3.059337 4.555113 2.472278 3.415097 1.405475 0.000000 5.803983 1.417572 4.171883 2.510272 1.524338 2.842666 3.516265 0.000000 4.458552 3.771051 4.245520 2.442439 3.393707 1.408308 2.457630 3.370668 0.000000 4.871771 2.862471 3.090641 2.506136 1.532408 3.621829 4.047878 2.531833 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0.000000 5.940787 3.194448 3.808566 3.440499 2.158260 4.533971 4.995630 2.775100 5.513985 1.093858 4.561591 4.027815 6.269308 6.683806 5.687303 7.006920 5.901035 5.478863 4.491986 2.441807 2.610409 3.796800 1.768094 0.000000 4.407477 3.872536 2.511038 2.709574 2.164218 3.998619 4.460956 3.473459 5.128575 1.089250 3.921801 2.803901 5.852135 6.368489 5.350004 6.671770 5.118517 4.117701 5.286290 2.486305 3.782902 4.310818 1.782731 1.768695 0.000000 2.893796 3.449096 3.808694 2.475596 3.141673 2.638246 2.128750 3.869050 4.034923 2.945249 1.089301 3.014783 3.386766 4.800101 5.039496 4.544859 2.148905 3.433066 4.547555 4.083791 4.764078 4.397674 2.388879 3.979811 3.022831 0.000000 4.507953 2.524070 5.134764 3.304242 3.513477 3.032149 2.116842 3.535696 4.286265 3.361483 1.095123 4.318454 2.994056 4.757798 5.484165 4.237893 2.169486 4.881893 3.307001 4.604306 4.370745 4.097355 2.477699 4.143816 3.916113 1.743266 0.000000 4.967916 4.405797 6.660563 4.615422 5.465361 3.386067 2.149650 5.231192 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4.138546 5.469972 3.396880 3.491447 4.342873 3.464966 5.299742 6.198718 1.098541 4.649101 3.279917 2.342803 4.547995 5.177326 5.756900 4.752822 3.675350 3.952033 4.095727 5.335595 4.608603 4.237376 4.053889 5.921671 5.181327 6.028814 5.836900 7.172623 1.790514 1.781878 0.000000 C15H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1683,.8349,-.4739;-2.3905,-.9777,-1.0896;2.1513,-2.383,.4765;.3755,-.9777,.2194;-.4578,-2.14,-.2216;-.2202,.2969,.5407;-.409,1.2664,-.4592;-1.9514,-1.8707,-.08;-.6085,.5242,1.8752;-.0919,-2.5926,-1.6392;-.0223,1.0016,-1.8979;1.6786,-1.2567,.5367;-1.0032,2.4771,-.0866;-1.199,1.7463,2.2021;-.3625,-.5116,2.9466;-1.3968,2.7168,1.2251;.4977,2.2182,-2.6709;2.5672,-.0909,.9705;-3.632,-.3642,-.796;-.2154,-2.9555,.4678;-2.4795,-2.8314,-.1724;-2.1803,-1.4624,.9118;-.3797,-1.8421,-2.3735;-.6224,-3.5203,-1.8726;.978,-2.7857,-1.7068;.7364,.2201,-1.9169;-.8992,.5804,-2.4009;-1.1608,3.2453,-.8333;-1.5032,1.9347,3.2261;.6973,-.5603,3.2202;-.9224,-.2726,3.8522;-.644,-1.5159,2.6241;-1.8576,3.6629,1.487;1.343,2.6773,-2.1525;-.2702,2.9828,-2.8133;.8361,1.9113,-3.6638;2.0668,.6324,1.6081;3.4414,-.5106,1.4589;-4.4308,-1.1078,-.6654;-3.8808,.2773,-1.642;-3.562,.2517,.111; 0.3945406 0.3288399 0.2929476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.50D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54122504366 -1250.54122504366 0.000000000000 -1250.54122504 2 1.245971177342e+03 -6.431325010303e+03 2.185758732489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7802 259.37 0.0049 0.000 72 77 0.10172 73 77 0.24908 74 77 -0.30336 75 77 -0.29065 76 77 0.40884 76 78 -0.16237 -1250.36555768 2 Singlet-A 5.0638 244.85 0.0062 0.000 73 79 0.10424 75 77 0.32786 75 78 0.20586 75 79 0.26553 76 77 0.20162 76 78 0.36236 76 79 -0.26588 3 Singlet-A 5.2722 235.16 0.0182 0.000 74 77 0.37883 74 78 0.30747 75 78 -0.27473 76 77 0.38833 4 Singlet-A 5.3050 233.71 0.0073 0.000 73 77 -0.10481 74 77 -0.13616 74 78 -0.25985 75 77 0.43167 75 78 -0.11437 75 79 -0.14254 76 77 0.24806 76 78 -0.33013 5 Singlet-A 5.4512 227.45 0.0191 0.000 72 77 -0.14041 73 77 -0.27928 74 77 0.27429 74 78 -0.24831 75 77 -0.25081 75 78 0.32456 75 79 0.10515 76 77 0.15805 76 78 -0.16404 76 79 -0.14414 6 Singlet-A 5.5299 224.21 0.0090 0.000 72 78 -0.10298 73 77 0.14052 74 77 0.15782 74 78 0.36085 75 77 0.15456 75 78 0.23370 75 79 -0.14300 76 77 -0.16186 76 78 -0.31580 76 79 -0.27996 7 Singlet-A 5.6212 220.57 0.0140 0.000 72 77 0.11298 73 77 0.21210 73 78 -0.12519 74 77 0.18009 74 78 -0.21074 74 79 0.50307 75 79 -0.16890 76 79 0.19822 8 Singlet-A 5.7463 215.76 0.0356 0.000 72 77 -0.11177 73 77 -0.36134 73 78 0.13691 73 79 0.11170 74 77 -0.30227 74 78 0.22885 74 79 0.37796 9 Singlet-A 5.8142 213.25 0.0467 0.000 72 77 0.18577 72 79 0.14121 73 77 -0.18431 73 78 -0.37246 74 78 0.17538 74 79 -0.14153 75 78 0.18656 75 79 0.12952 76 79 0.37431 10 Singlet-A 5.8708 211.19 0.0485 0.000 72 77 -0.35970 72 78 -0.32934 73 77 0.10784 74 79 0.13118 75 78 -0.11347 75 79 0.39190 76 78 -0.14052 76 79 0.13150 PT35537.600S 2022-11-12T02:07:03.000 -101.54549 -19.13563 -19.09871 -14.35411 -10.28417 -10.23943 -10.23046 -10.22251 -10.22038 -10.22031 -10.19932 -10.19354 -10.18563 -10.18360 -10.18274 -10.17928 -10.16787 -10.15888 -10.15666 -9.45990 -7.22474 -7.21457 -7.21432 -1.05410 -1.04851 -0.95429 -0.86859 -0.85910 -0.80457 -0.79737 -0.77083 -0.73618 -0.71884 -0.70741 -0.69872 -0.66859 -0.64451 -0.62540 -0.61111 -0.57690 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1.12621 1.14061 1.14755 1.15163 1.16408 1.17776 1.19983 1.22323 1.23176 1.23674 1.24893 1.25588 1.27805 1.28559 1.29944 1.30508 1.31474 1.31635 1.33867 1.35959 1.36241 1.38103 1.38309 1.39858 1.41295 1.43188 1.44600 1.44930 1.45954 1.46386 1.48293 1.49169 1.49422 1.49770 1.51648 1.52040 1.53458 1.54153 1.54633 1.54888 1.56247 1.56788 1.56922 1.57513 1.58857 1.59242 1.59473 1.59928 1.60155 1.61514 1.62027 1.62767 1.63821 1.64937 1.65496 1.65679 1.66238 1.67263 1.68540 1.69001 1.69344 1.69916 1.70909 1.71419 1.71689 1.72676 1.73257 1.74240 1.74940 1.75889 1.76928 1.77767 1.79180 1.79758 1.80135 1.81176 1.82657 1.83778 1.84603 1.84889 1.86138 1.87244 1.88072 1.88759 1.89781 1.90353 1.91323 1.91854 1.92468 1.94549 1.95460 1.96591 1.96738 1.99790 2.00491 2.00721 2.02908 2.04791 2.07320 2.08306 2.09279 2.09699 2.10610 2.11882 2.13939 2.14329 2.14795 2.17105 2.17720 2.18947 2.20007 2.21144 2.22336 2.22395 2.23415 2.25512 2.26315 2.28853 2.29133 2.31192 2.33697 2.34714 2.37353 2.37599 2.38596 2.39000 2.40544 2.42119 2.42673 2.43893 2.45181 2.46225 2.46450 2.47601 2.49042 2.50308 2.50860 2.51852 2.52188 2.53069 2.54737 2.54950 2.55413 2.56112 2.56962 2.58488 2.59317 2.60474 2.61595 2.61639 2.63534 2.64894 2.65908 2.66272 2.67683 2.68940 2.69537 2.69797 2.70769 2.71639 2.73473 2.74203 2.75104 2.77079 2.77345 2.78512 2.79106 2.79735 2.80403 2.81737 2.84046 2.85162 2.85318 2.85762 2.87150 2.87229 2.88533 2.89522 2.92189 2.93647 2.95438 2.95614 2.96640 2.98995 3.01089 3.02225 3.03146 3.04938 3.06498 3.09899 3.10738 3.12456 3.16612 3.18642 3.19622 3.21097 3.23136 3.25379 3.26074 3.27179 3.29082 3.30972 3.36139 3.38350 3.39871 3.44252 3.45000 3.48214 3.50079 3.58710 3.60781 3.66260 3.70254 3.77110 3.78528 3.79616 3.80051 3.81378 3.82016 3.82443 3.83912 3.84523 3.84991 3.86325 3.87433 3.92387 4.01019 4.03297 4.08921 4.09816 4.12224 4.13452 4.16432 4.18432 4.22165 4.31298 4.33556 4.42329 4.85531 4.89440 5.02065 5.14366 5.17202 5.26867 5.45281 5.69358 5.81482 9.85018 23.64102 23.82063 23.83334 23.89896 23.90286 23.92336 23.92967 23.94876 23.98825 24.00221 24.02012 24.02754 24.08469 24.10105 24.18488 25.98268 26.16237 26.57599 35.63149 49.97192 50.04656 215.85633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051725 -0.070702 -0.255046 0.117729 0.090160 0.249305 0.636359 -0.321683 -0.180178 -0.502329 -0.228202 0.039603 -0.437551 -0.215217 -0.396893 -0.268760 -0.807717 -0.692498 -0.267006 0.173328 0.154606 0.117301 0.171952 0.140089 0.177631 0.165215 0.199364 0.118478 0.117659 0.173866 0.153009 0.151280 0.124855 0.157945 0.129685 0.146847 0.232495 0.234425 0.127904 0.147566 0.143401 -0.00000 -4.1666 1.5172 1.8228 4.7942 -127.3348 -127.0249 -117.4114 4.8695 0.7553 -0.1580 -3.4111 -3.1012 6.5123 4.8695 0.7553 -0.1580 -32.8851 8.7384 9.1520 -37.8953 6.3861 5.5346 6.4986 2.5563 -7.4114 3.6307 -2648.6309 -2151.3483 -1680.3606 39.4603 65.1612 46.9636 22.9516 -10.0592 1.5285 -844.7468 -708.3589 -648.4914 -0.6862 -22.8795 -16.2617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum metolachlorCONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.541225 RMSD=4.863e-09 PG=C01 [X(C15H22Cl1N1O2)] 0 1.5193849761 1.4430768779 2.4985203032 0 -2.3451527035 -1.3500710871 -0.9406191741 0 -0.5864662636 3.1714366621 0.2916687137 0 -0.4645157617 0.953845858 -0.2200422612 0 -1.8739996009 1.0098665439 -0.720042938 0 0.3799158844 -0.1884221849 -0.4747277541 0 0.3955065354 -1.2748111918 0.4168297279 0 -2.2009235369 -0.1403610179 -1.6654025384 0 1.1694642398 -0.1761891159 -1.6408297529 0 -2.8795499328 1.104069989 0.4324619283 0 -0.4824168418 -1.2966563162 1.6490577752 0 0.0494889871 2.1271882248 0.2654052183 0 1.2258983614 -2.3575873167 0.1074924964 0 1.9824601465 -1.2786095657 -1.9109173947 0 1.1725327669 1.0156158441 -2.5686797073 0 2.008616416 -2.3643318644 -1.041537527 0 0.124545499 -1.9899399579 2.8734169279 0 1.4793983907 2.1043575112 0.8055948972 0 -2.2399616439 -2.5062517686 -1.7505564272 0 -1.9428323568 1.9321800464 -1.3063459368 0 -3.1412336261 0.1024141323 -2.1823751604 0 -1.4222040215 -0.2481113339 -2.4301829233 0 -2.9009061115 0.1792822169 1.0065122066 0 -3.880698791 1.2784161168 0.0277033925 0 -2.6255206564 1.9388923041 1.0843866519 0 -0.7374335228 -0.2712490441 1.9137886538 0 -1.4259509675 -1.7779489202 1.3708560542 0 1.2618580293 -3.2092367053 0.7751954627 0 2.5956416978 -1.2827173698 -2.8056658497 0 1.7246534628 1.8575929608 -2.1366490108 0 1.6488219842 0.7660861555 -3.5181625535 0 0.165030938 1.3816625945 -2.7758639327 0 2.6416458557 -3.2174954763 -1.2593582877 0 1.0910752075 -1.5502635818 3.1312336234 0 0.2690152383 -3.0621735643 2.7181964115 0 -0.5397813955 -1.8746375275 3.7336549652 0 2.1614818398 1.4909255681 0.2237428068 0 1.8233269555 3.1326036869 0.8632168259 0 -3.0052784166 -2.5196495237 -2.539420867 0 -2.3879904245 -3.3684938911 -1.0995264499 0 -1.2456692097 -2.574108128 -2.212693685 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5194,1.4431,2.4985;-2.3452,-1.3501,-.9406;-.5865,3.1714,.2917;-.4645,.9538,-.22;-1.874,1.0099,-.72;.3799,-.1884,-.4747;.3955,-1.2748,.4168;-2.2009,-.1404,-1.6654;1.1695,-.1762,-1.6408;-2.8796,1.1041,.4325;-.4824,-1.2967,1.6491;.0495,2.1272,.2654;1.2259,-2.3576,.1075;1.9825,-1.2786,-1.9109;1.1725,1.0156,-2.5687;2.0086,-2.3643,-1.0415;.1245,-1.9899,2.8734;1.4794,2.1044,.8056;-2.24,-2.5063,-1.7506;-1.9428,1.9322,-1.3063;-3.1412,.1024,-2.1824;-1.4222,-.2481,-2.4302;-2.9009,.1793,1.0065;-3.8807,1.2784,.0277;-2.6255,1.9389,1.0844;-.7374,-.2712,1.9138;-1.426,-1.7779,1.3709;1.2619,-3.2092,.7752;2.5956,-1.2827,-2.8057;1.7247,1.8576,-2.1366;1.6488,.7661,-3.5182;.165,1.3817,-2.7759;2.6416,-3.2175,-1.2594;1.0911,-1.5503,3.1312;.269,-3.0622,2.7182;-.5398,-1.8746,3.7337;2.1615,1.4909,.2237;1.8233,3.1326,.8632;-3.0053,-2.5196,-2.5394;-2.388,-3.3685,-1.0995;-1.2457,-2.5741,-2.2127; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metolachlor CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 947 A 947 1361 1061 76 76 1749.1102220206 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0563465917 0.000000 5.879116 0.000000 3.505999 5.005551 0.000000 3.400852 3.060075 2.279129 0.000000 4.697007 2.416598 2.711768 1.496591 0.000000 3.577762 2.998747 3.579093 1.443158 2.564412 0.000000 3.603256 3.059337 4.555113 2.472278 3.415097 1.405475 0.000000 5.803983 1.417572 4.171883 2.510272 1.524338 2.842666 3.516265 0.000000 4.458552 3.771051 4.245520 2.442439 3.393707 1.408308 2.457630 3.370668 0.000000 4.871771 2.862471 3.090641 2.506136 1.532408 3.621829 4.047878 2.531833 4.725687 0.000000 3.497847 3.190465 4.670887 2.925511 3.587365 2.546029 1.513147 3.908444 3.848054 3.604142 0.000000 2.759602 4.390915 1.222941 1.369888 2.432966 2.453371 3.422902 3.732848 3.192745 3.107080 3.730969 0.000000 4.499800 3.855649 5.821400 3.732341 4.651229 2.399988 1.399158 4.449984 2.796125 5.379905 2.533839 4.639190 0.000000 5.202418 4.435631 5.590499 3.718952 4.639783 2.412322 2.817240 4.342417 1.396152 5.899808 4.330054 4.480203 2.410510 0.000000 5.097013 4.541053 3.990393 2.863536 3.563545 2.542161 3.842277 3.678641 1.510402 5.043218 5.086725 3.244820 4.306187 2.520338 0.000000 5.221850 4.471489 6.257526 4.219187 5.153958 2.776422 2.432286 4.801612 2.418945 6.172249 3.818963 5.071492 1.390310 1.391150 3.802005 0.000000 3.724477 4.588650 5.814703 4.310726 5.089791 3.810611 2.572868 5.424908 4.975939 4.955376 1.532351 4.874228 2.999747 5.181476 6.304606 4.360821 0.000000 1.817935 5.441464 2.381297 2.480809 3.843275 2.846915 3.569978 4.968839 3.358861 4.487787 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1683,.8349,-.4739;-2.3905,-.9777,-1.0896;2.1513,-2.383,.4765;.3755,-.9777,.2194;-.4578,-2.14,-.2216;-.2202,.2969,.5407;-.409,1.2664,-.4592;-1.9514,-1.8707,-.08;-.6085,.5242,1.8752;-.0919,-2.5926,-1.6392;-.0223,1.0016,-1.8979;1.6786,-1.2567,.5367;-1.0032,2.4771,-.0866;-1.199,1.7463,2.2021;-.3625,-.5116,2.9466;-1.3968,2.7168,1.2251;.4977,2.2182,-2.6709;2.5672,-.0909,.9705;-3.632,-.3642,-.796;-.2154,-2.9555,.4678;-2.4795,-2.8314,-.1724;-2.1803,-1.4624,.9118;-.3797,-1.8421,-2.3735;-.6224,-3.5203,-1.8726;.978,-2.7857,-1.7068;.7364,.2201,-1.9169;-.8992,.5804,-2.4009;-1.1608,3.2453,-.8333;-1.5032,1.9347,3.2261;.6973,-.5603,3.2202;-.9224,-.2726,3.8522;-.644,-1.5159,2.6241;-1.8576,3.6629,1.487;1.343,2.6773,-2.1525;-.2702,2.9828,-2.8133;.8361,1.9113,-3.6638;2.0668,.6324,1.6081;3.4414,-.5106,1.4589;-4.4308,-1.1078,-.6654;-3.8808,.2773,-1.642;-3.562,.2517,.111; 0.3945406 0.3288399 0.2929476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 947 RedAO= T EigKep= 1.14D-06 NBF= 947 NBsUse= 943 1.00D-06 EigRej= 6.74D-07 NBFU= 943 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1059 1059 1059 1059 1059 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54672092132 -1250.59754870409 -0.050827782772 -1250.59741737777 0.000131326319 -1250.59779047470 -0.000373096924 -1250.59782357061 -0.000033095909 -1250.59783102920 -0.000007458592 -1250.59783172491 -0.000000695710 -1250.59783176936 -0.000000044451 -1250.59783177487 -0.000000005515 -1250.59783177529 -0.000000000415 -1250.59783177550 -0.000000000209 -1250.59783177565 -0.000000000151 -1250.59783178 12 1.245772860398e+03 -6.431402867331e+03 2.185978299728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595201 LenY= 3771468419 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.21742 1.22363 1.22385 1.22945 1.23750 1.24023 1.24094 1.24984 1.25476 1.25932 1.26314 1.26788 1.27023 1.27685 1.27851 1.28160 1.28380 1.28799 1.29116 1.29645 1.30304 1.30655 1.31521 1.32024 1.32381 1.32999 1.33910 1.34125 1.34735 1.35244 1.35763 1.36412 1.37057 1.37124 1.37692 1.38068 1.38314 1.38756 1.39830 1.40449 1.40530 1.41620 1.42117 1.42448 1.44114 1.44518 1.44680 1.44984 1.45373 1.45957 1.46536 1.47172 1.47287 1.48233 1.49012 1.49398 1.49719 1.50224 1.51066 1.51767 1.52228 1.52399 1.53252 1.54106 1.54349 1.54788 1.55264 1.56407 1.56634 1.56930 1.57368 1.57865 1.59171 1.60234 1.60851 1.61330 1.62259 1.63707 1.64199 1.64735 1.65812 1.66161 1.66692 1.67605 1.67773 1.68682 1.70014 1.70306 1.72599 1.73041 1.74155 1.74478 1.75789 1.75965 1.76578 1.78092 1.78651 1.80042 1.81465 1.82529 1.83922 1.84801 1.85424 1.86406 1.88129 1.88366 1.88859 1.89666 1.91225 1.92616 1.93417 1.94376 1.96073 1.96812 1.97296 1.97811 1.99227 1.99693 2.00763 2.01413 2.02007 2.03038 2.03517 2.04609 2.05670 2.06389 2.06837 2.07953 2.08659 2.10520 2.10791 2.11076 2.11734 2.12448 2.13638 2.14031 2.14571 2.15446 2.16218 2.17493 2.18330 2.19823 2.21531 2.21891 2.22268 2.23184 2.23732 2.24597 2.25789 2.27308 2.27959 2.28941 2.30030 2.30146 2.31960 2.33349 2.33852 2.34212 2.35457 2.36690 2.37052 2.37818 2.40185 2.42401 2.43253 2.45101 2.45457 2.45871 2.47632 2.47999 2.49015 2.49753 2.50650 2.51962 2.53002 2.54633 2.56310 2.59833 2.60512 2.62715 2.63859 2.66449 2.67072 2.71464 2.73001 2.74446 2.75622 2.76798 2.78150 2.79290 2.79504 2.81449 2.81808 2.82164 2.83653 2.85994 2.86121 2.86470 2.86967 2.88132 2.88635 2.88984 2.89821 2.90358 2.91346 2.93252 2.93528 2.94483 2.94899 2.95163 2.95530 2.96385 2.97506 2.98857 2.99102 2.99198 3.00157 3.00788 3.01472 3.02179 3.02672 3.03446 3.04031 3.05342 3.06151 3.06787 3.07119 3.07814 3.08956 3.09877 3.11296 3.12108 3.12311 3.14231 3.14572 3.14931 3.16028 3.16757 3.18294 3.19232 3.19765 3.20057 3.21421 3.22208 3.22502 3.23694 3.25137 3.25701 3.26146 3.26915 3.27505 3.27960 3.28879 3.30631 3.31120 3.31666 3.32620 3.33662 3.34111 3.34735 3.35483 3.35644 3.36936 3.38224 3.38251 3.39295 3.40371 3.41251 3.41941 3.43080 3.43505 3.43759 3.44645 3.45253 3.46083 3.46685 3.47536 3.49478 3.50347 3.51045 3.52148 3.52521 3.53349 3.54427 3.55393 3.56833 3.58226 3.59491 3.60422 3.61225 3.62273 3.63676 3.64834 3.65502 3.65929 3.66670 3.67325 3.68577 3.69331 3.70646 3.71259 3.73632 3.74671 3.76059 3.77013 3.78128 3.78919 3.80324 3.81817 3.82177 3.83703 3.84367 3.85196 3.86365 3.88384 3.88779 3.90633 3.91678 3.92907 3.93821 3.94843 3.95584 3.96388 3.98128 3.98529 3.99427 4.00045 4.02783 4.04972 4.05644 4.06754 4.08746 4.10340 4.11973 4.14996 4.15864 4.16455 4.18660 4.20251 4.22002 4.22900 4.24593 4.25761 4.26954 4.27679 4.29120 4.29806 4.29903 4.31615 4.32067 4.33276 4.34823 4.34992 4.35261 4.35817 4.36113 4.36904 4.37646 4.38269 4.39675 4.40407 4.41334 4.41554 4.42093 4.43908 4.44275 4.45728 4.46128 4.47299 4.47906 4.48927 4.49691 4.50758 4.51456 4.52253 4.52904 4.53323 4.54940 4.55608 4.56769 4.57395 4.58846 4.59293 4.60003 4.60656 4.62320 4.62713 4.64125 4.65331 4.65532 4.66221 4.66640 4.67389 4.69507 4.70963 4.71644 4.73384 4.74474 4.75000 4.76826 4.77376 4.78924 4.81388 4.82795 4.84451 4.86264 4.88338 4.89139 4.92763 4.95462 4.98111 5.00446 5.03158 5.07066 5.08467 5.13136 5.16364 5.17877 5.19606 5.22512 5.24521 5.27232 5.30010 5.31249 5.33298 5.34916 5.42293 5.43206 5.44293 5.45665 5.47362 5.48640 5.48858 5.51823 5.55487 5.58581 5.61032 5.62487 5.64767 5.69116 5.71077 5.72330 5.73342 5.77069 5.77826 5.78291 5.79865 5.79980 5.81695 5.81937 5.82935 5.84893 5.85995 5.86853 5.87596 5.89118 5.90712 5.92487 5.94203 5.95963 5.96794 6.00406 6.10528 6.12690 6.17437 6.22234 6.33349 6.46959 6.58207 6.65434 6.71183 6.97767 7.11878 7.15575 7.16377 7.20492 7.20990 7.22985 7.24072 7.25923 7.28321 7.29602 7.30556 7.31163 7.33360 7.34026 7.34518 7.37277 7.38000 7.39795 7.40688 7.42247 7.45313 7.45934 7.46619 7.47858 7.49547 7.50225 7.52197 7.55185 7.55929 7.58711 7.60009 7.64995 7.67398 7.68794 7.72318 7.73031 7.75584 7.77586 7.78990 7.81554 7.84398 7.87366 7.88432 7.89745 7.93830 7.96259 7.97621 7.99720 8.00230 8.00536 8.01771 8.03097 8.09147 8.09377 8.10462 8.12145 8.14803 8.17664 8.19580 8.23871 8.28632 8.30350 8.30756 8.34362 8.36148 8.40635 8.42313 8.45167 8.46979 8.50950 8.52425 8.66785 8.70821 8.83918 9.38376 10.09580 10.63016 10.72824 10.95760 11.33947 11.39527 14.44101 14.48895 14.51794 14.53146 14.61031 14.70495 14.85526 14.93128 15.10849 15.13425 24.21831 24.27911 24.31641 24.34616 24.35935 24.43648 24.44872 24.53198 24.54408 24.97373 24.98677 25.18674 25.37002 25.37700 25.76882 26.25938 26.49953 28.17635 36.22866 50.28653 50.49464 216.13994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436010 -0.467567 -0.770964 0.196869 0.044788 0.508366 0.289247 -0.047482 -0.199371 -0.443748 -0.235337 1.049364 -0.311102 -0.284492 -0.613943 -0.354084 -0.693450 -0.547937 -0.182141 0.132406 0.134984 0.176509 0.191916 0.143327 0.165778 0.173833 0.184687 0.133491 0.128576 0.173577 0.134863 0.170535 0.132578 0.160900 0.151638 0.138669 0.268133 0.178933 0.121645 0.144024 0.157991 -0.00000 -4.0144 1.4912 1.7300 4.6187 -127.1211 -126.8606 -117.3066 4.8791 0.8562 -0.0696 -3.3584 -3.0979 6.4562 4.8791 0.8562 -0.0696 -29.5824 7.8518 8.6002 -36.2990 6.1905 5.1732 6.5158 2.0858 -7.3747 3.5940 -2645.6613 -2150.4665 -1682.3074 38.8531 64.0193 46.2022 22.1722 -8.3045 1.7097 -843.4082 -707.6090 -648.2971 -0.1977 -21.5757 -15.2888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-11-12T00:00:00.000 0 Single Point metolachlor CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5978318 RMSD=3.866e-09 Dipole=0.1787279,-1.245248,-1.3112331 Quadrupole=2.429474,-4.6234038,2.1939298,2.4065447,-1.1397271,-2.7784841 PG=C01 [X(C15H22Cl1N1O2)] 0 1.5193849761 1.4430768779 2.4985203032 0 -2.3451527035 -1.3500710871 -0.9406191741 0 -0.5864662636 3.1714366621 0.2916687137 0 -0.4645157617 0.953845858 -0.2200422612 0 -1.8739996009 1.0098665439 -0.720042938 0 0.3799158844 -0.1884221849 -0.4747277541 0 0.3955065354 -1.2748111918 0.4168297279 0 -2.2009235369 -0.1403610179 -1.6654025384 0 1.1694642398 -0.1761891159 -1.6408297529 0 -2.8795499328 1.104069989 0.4324619283 0 -0.4824168418 -1.2966563162 1.6490577752 0 0.0494889871 2.1271882248 0.2654052183 0 1.2258983614 -2.3575873167 0.1074924964 0 1.9824601465 -1.2786095657 -1.9109173947 0 1.1725327669 1.0156158441 -2.5686797073 0 2.008616416 -2.3643318644 -1.041537527 0 0.124545499 -1.9899399579 2.8734169279 0 1.4793983907 2.1043575112 0.8055948972 0 -2.2399616439 -2.5062517686 -1.7505564272 0 -1.9428323568 1.9321800464 -1.3063459368 0 -3.1412336261 0.1024141323 -2.1823751604 0 -1.4222040215 -0.2481113339 -2.4301829233 0 -2.9009061115 0.1792822169 1.0065122066 0 -3.880698791 1.2784161168 0.0277033925 0 -2.6255206564 1.9388923041 1.0843866519 0 -0.7374335228 -0.2712490441 1.9137886538 0 -1.4259509675 -1.7779489202 1.3708560542 0 1.2618580293 -3.2092367053 0.7751954627 0 2.5956416978 -1.2827173698 -2.8056658497 0 1.7246534628 1.8575929608 -2.1366490108 0 1.6488219842 0.7660861555 -3.5181625535 0 0.165030938 1.3816625945 -2.7758639327 0 2.6416458557 -3.2174954763 -1.2593582877 0 1.0910752075 -1.5502635818 3.1312336234 0 0.2690152383 -3.0621735643 2.7181964115 0 -0.5397813955 -1.8746375275 3.7336549652 0 2.1614818398 1.4909255681 0.2237428068 0 1.8233269555 3.1326036869 0.8632168259 0 -3.0052784166 -2.5196495237 -2.539420867 0 -2.3879904245 -3.3684938911 -1.0995264499 0 -1.2456692097 -2.574108128 -2.212693685