Gaussian 16 GINC-BELVIS4 ALCAMI Optimization metazachlor CONF8 gas EM64L-G16RevC.01 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.549,-1.6259,-2.2452;-.1028,-2.7705,.4615;.1116,-.5328,.6976;-2.305,-.3143,.771;-2.861,.8904,.6589;.8116,.6768,.4137;-1.0837,-.468,1.5135;1.7838,1.1003,1.3307;.5089,1.4164,-.7292;.5266,-1.7563,.2574;2.4706,2.2771,1.075;1.226,2.592,-.9496;2.0913,.2924,2.5588;-.5607,1.0309,-1.7063;2.1934,3.02,-.063;-2.987,-1.266,.0961;1.8454,-1.8071,-.4962;-4.0549,-.6359,-.4884;-3.9223,.709,-.0975;-1.0124,.3972,2.1683;-1.1486,-1.3706,2.1178;3.2288,2.6141,1.7708;1.0103,3.178,-1.8346;2.4212,-.7207,2.3197;2.8837,.7612,3.1401;1.2246,.1933,3.215;-.2104,1.1696,-2.7284;-.8875,-.0003,-1.61;-1.4375,1.663,-1.5643;2.7367,3.9358,-.2555;-2.6609,-2.2923,.0819;2.5521,-1.0351,-.2019;2.2845,-2.7889,-.3368;-4.8226,-1.08,-1.0982;-4.5644,1.5428,-.3343; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485862/Gau-2186805.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485862/" chk=opt-b3lyp-pople.chk #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 metazachlor CONF8 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 -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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7832 1.2109 1.4261 1.4487 1.3649 1.3315 1.4376 1.3514 1.3158 1.4019 1.3946 1.0873 1.0882 1.3863 1.5018 1.3945 1.4991 1.5198 1.387 1.0828 1.3803 1.0831 1.092 1.0888 1.0916 1.0894 1.086 1.0902 1.0821 1.3707 1.077 1.0872 1.0872 1.4068 1.0763 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.6274 123.1565 118.205 119.6671 112.6024 127.6931 105.0987 117.8048 120.4203 121.7631 114.5115 108.7054 108.9585 106.3604 108.9557 109.2334 118.6424 120.9538 120.4 117.7024 123.5493 118.7324 122.5705 120.4427 116.9803 120.4611 119.5053 120.0336 121.3546 118.8696 119.7752 112.4545 110.7323 112.1991 107.246 106.6921 107.2138 110.4421 113.6463 109.864 107.5171 107.8786 107.2791 120.0679 119.9232 120.0088 106.4063 121.656 131.9365 109.7981 107.54 107.6179 113.9629 107.9344 109.8167 104.3293 127.4194 128.2481 111.5626 119.9827 128.4527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 87.5491 -91.2216 -91.217 90.0123 91.7784 -26.9873 -145.9372 -89.3938 151.8405 32.8906 -177.1252 3.7936 4.1038 -174.9774 178.1799 0.2356 -99.6299 20.4495 138.0842 77.9716 -161.949 -44.3143 -0.113 179.5315 -177.8556 1.7889 -0.2664 179.2731 -179.7139 0.9895 -0.9607 179.7427 179.8427 1.3115 1.1216 -177.4096 0.301 -179.6246 179.6016 -0.324 58.8126 178.7757 -61.4739 -120.4717 -0.5086 119.2418 -0.6449 179.6355 177.9591 -1.7605 -137.2724 -16.3509 103.8446 44.2107 165.1322 -74.6723 89.4638 -149.8382 -27.5767 -91.4343 29.2636 151.5251 0.1564 -179.8306 -179.9183 0.0947 0.0213 -179.9917 179.7384 -0.2746 -0.051 -179.439 -179.6441 0.9678 0.2024 -179.2883 179.5836 0.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1626.1609357252 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.15D-07 NBFU= 520 Berny optimization. local minimum Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00179 0.00708 0.00906 0.01126 0.01130 0.01585 0.01607 0.01728 0.01945 0.02104 0.02163 0.02238 0.02249 0.02267 0.02282 0.02296 0.02311 0.02346 0.02446 0.03433 0.04205 0.05129 0.05428 0.06505 0.06544 0.07092 0.07136 0.07162 0.07376 0.07423 0.08928 0.10270 0.13422 0.15127 0.15964 0.15986 0.15987 0.15996 0.16000 0.16000 0.16001 0.16008 0.16012 0.16033 0.16083 0.16183 0.16208 0.22078 0.22263 0.23430 0.23651 0.24389 0.24496 0.24768 0.25000 0.25035 0.25286 0.25438 0.27877 0.28749 0.30168 0.32191 0.32727 0.33854 0.34572 0.34608 0.34719 0.34900 0.34960 0.35014 0.35115 0.35125 0.35213 0.35280 0.35638 0.35676 0.35776 0.36313 0.36368 0.36445 0.36563 0.39691 0.39875 0.41484 0.42113 0.42528 0.44756 0.46217 0.47496 0.48021 0.48529 0.50194 0.52531 0.53288 0.55725 0.58892 0.61383 0.99126 -7.41780802e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.42772 2.30851 2.72587 2.76426 2.59369 2.55786 2.73959 2.57326 2.51244 2.66060 2.64973 2.05492 2.05771 2.63422 2.85198 2.64715 2.84658 2.88296 2.63388 2.04939 2.62328 2.04965 2.06835 2.06136 2.06700 2.06295 2.05535 2.06603 2.04897 2.60635 2.03738 2.05335 2.05287 2.67114 2.03652 2.04069 2.07207 2.15898 2.05199 2.09388 1.96319 2.22462 1.82675 2.05507 2.09740 2.13056 1.98641 1.89921 1.88712 1.85703 1.90122 1.93327 2.06670 2.10673 2.10973 2.05208 2.14331 2.08738 2.13898 2.10012 2.04389 2.10273 2.08527 2.09518 2.11657 2.07438 2.09223 1.95124 1.93453 1.94858 1.88271 1.86052 1.88269 1.92763 1.96519 1.91711 1.88713 1.89031 1.87420 2.09759 2.09212 2.09348 1.85774 2.10640 2.31897 1.93098 1.86117 1.86490 1.98193 1.87708 1.94487 1.82714 2.21982 2.23619 1.94991 2.08786 2.24540 1.54601 -1.57672 -1.57650 1.58396 1.60269 -0.46468 -2.56566 -1.55682 2.65900 0.55801 -3.09757 0.06492 0.06291 -3.05779 3.09515 0.00799 -1.82783 0.26356 2.34841 1.25039 -2.94140 -0.85656 -0.00519 3.12561 -3.08737 0.04343 -0.00770 3.12872 -3.13869 0.01159 -0.01634 3.13394 3.14142 0.03108 0.01953 -3.09081 0.00357 -3.13646 3.13646 -0.00357 1.04073 -3.14125 -1.04185 -2.09195 0.00925 2.10864 -0.01029 3.13344 3.10110 -0.03836 -2.53356 -0.42203 1.66571 0.63989 2.75142 -1.44403 1.58752 -2.60363 -0.44331 -1.57447 0.51756 2.67788 0.00526 -3.13762 -3.13790 0.00240 -0.00179 3.14109 3.13764 -0.00266 0.00028 -3.13341 -3.12866 0.02084 0.00477 -3.13106 3.13836 0.00252 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 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-0.00006 -0.00025 -0.00023 -0.00023 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00002 3.42779 2.30852 2.72588 2.76425 2.59369 2.55786 2.73957 2.57327 2.51243 2.66060 2.64973 2.05492 2.05771 2.63422 2.85198 2.64715 2.84658 2.88297 2.63388 2.04939 2.62329 2.04965 2.06836 2.06137 2.06700 2.06295 2.05535 2.06603 2.04897 2.60635 2.03738 2.05336 2.05287 2.67117 2.03652 2.04069 2.07207 2.15898 2.05199 2.09385 1.96321 2.22463 1.82673 2.05505 2.09742 2.13055 1.98644 1.89922 1.88711 1.85703 1.90122 1.93322 2.06671 2.10672 2.10973 2.05208 2.14331 2.08738 2.13899 2.10012 2.04388 2.10273 2.08527 2.09519 2.11657 2.07438 2.09224 1.95123 1.93454 1.94859 1.88271 1.86051 1.88268 1.92764 1.96521 1.91711 1.88710 1.89030 1.87420 2.09759 2.09212 2.09348 1.85774 2.10644 2.31893 1.93108 1.86115 1.86484 1.98191 1.87707 1.94489 1.82713 2.21981 2.23621 1.94992 2.08787 2.24538 1.54600 -1.57674 -1.57686 1.58358 1.60241 -0.46499 -2.56592 -1.55676 2.65902 0.55809 -3.09721 0.06545 0.06291 -3.05761 3.09518 0.00802 -1.82783 0.26359 2.34838 1.25039 -2.94137 -0.85658 -0.00521 3.12564 -3.08739 0.04346 -0.00773 3.12872 -3.13868 0.01157 -0.01633 3.13393 3.14144 0.03114 0.01954 -3.09076 0.00354 -3.13648 3.13646 -0.00357 1.04063 -3.14133 -1.04194 -2.09208 0.00913 2.10853 -0.01030 3.13343 3.10104 -0.03841 -2.53391 -0.42240 1.66536 0.63959 2.75110 -1.44433 1.58744 -2.60368 -0.44337 -1.57473 0.51733 2.67765 0.00528 -3.13761 -3.13789 0.00240 -0.00179 3.14111 3.13764 -0.00265 0.00028 -3.13341 -3.12870 0.02080 0.00479 -3.13108 3.13837 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001167 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.555323e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8139 1.2216 1.4425 1.4628 1.3725 1.3536 1.4497 1.3617 1.3295 1.4079 1.4022 1.0874 1.0889 1.394 1.5092 1.4008 1.5063 1.5256 1.3938 1.0845 1.3882 1.0846 1.0945 1.0908 1.0938 1.0917 1.0876 1.0933 1.0843 1.3792 1.0781 1.0866 1.0863 1.4135 1.0777 1.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.7206 123.7005 117.5703 119.9704 112.4828 127.4612 104.665 117.747 120.1719 122.0719 113.8129 108.8168 108.1238 106.3997 108.9317 110.768 118.4132 120.7065 120.8784 117.5753 122.8028 119.5979 122.5548 120.3282 117.1061 120.4775 119.4771 120.0452 121.2706 118.8531 119.8762 111.7978 110.8402 111.6454 107.8713 106.5999 107.8703 110.445 112.5973 109.8422 108.1247 108.3065 107.3836 120.1828 119.8696 119.9475 106.4409 120.6881 132.8673 110.6372 106.6374 106.8511 113.5561 107.5489 111.4331 104.6876 127.1862 128.1244 111.7216 119.6256 128.652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 88.5798 -90.3395 -90.3266 90.7542 91.8273 -26.6243 -147.0018 -89.1991 152.3493 31.9718 -177.4776 3.7196 3.6044 -175.1985 177.3391 0.4579 -104.7267 15.1011 134.554 71.6422 -168.53 -49.0771 -0.2973 179.0845 -176.8933 2.4885 -0.4414 179.2624 -179.8337 0.6643 -0.9363 179.5616 179.9903 1.7808 1.119 -177.0904 0.2045 -179.7059 179.7057 -0.2047 59.6295 -179.9802 -59.6939 -119.8602 0.5301 120.8164 -0.5893 179.5332 177.6798 -2.1977 -145.1624 -24.1807 95.4381 36.663 157.6447 -82.7366 90.9584 -149.1769 -25.3998 -90.2106 29.6541 153.4312 0.3015 -179.7726 -179.7886 0.1373 -0.1028 179.9714 179.7735 -0.1524 0.0158 -179.5314 -179.2589 1.1939 0.2735 -179.3968 179.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0442017490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.549,-1.6259,-2.2452;-.1028,-2.7705,.4615;.1116,-.5328,.6976;-2.305,-.3143,.771;-2.861,.8904,.6589;.8116,.6768,.4137;-1.0837,-.468,1.5135;1.7838,1.1003,1.3307;.5089,1.4164,-.7292;.5266,-1.7563,.2574;2.4706,2.2771,1.075;1.226,2.592,-.9496;2.0913,.2924,2.5588;-.5607,1.0308,-1.7063;2.1934,3.02,-.063;-2.987,-1.266,.0961;1.8454,-1.8071,-.4962;-4.0549,-.6359,-.4884;-3.9223,.709,-.0975;-1.0124,.3972,2.1683;-1.1486,-1.3706,2.1178;3.2288,2.6141,1.7707;1.0103,3.178,-1.8346;2.4212,-.7207,2.3197;2.8837,.7612,3.1401;1.2246,.1933,3.215;-.2103,1.1696,-2.7284;-.8875,-.0003,-1.61;-1.4375,1.663,-1.5643;2.7367,3.9358,-.2555;-2.6609,-2.2923,.0819;2.5521,-1.0351,-.2019;2.2845,-2.7888,-.3368;-4.8226,-1.08,-1.0982;-4.5644,1.5428,-.3343; 0.000000 3.371170 0.000000 3.452627 2.260254 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3.995375 4.009234 4.142097 1.791052 0.000000 6.096793 6.506283 4.583782 6.390505 6.535914 3.392676 5.353225 2.146406 3.900548 5.388440 1.084491 3.393503 2.724898 5.405751 2.152296 7.519036 5.191906 8.314432 7.723004 4.859937 5.980925 0.000000 4.888837 6.523300 4.605869 5.489969 5.239197 3.380903 5.402419 3.883357 2.145942 5.422792 3.393385 1.084627 5.392544 2.692705 2.145574 6.209702 5.287674 6.428943 5.834130 5.299701 6.426115 4.287499 0.000000 4.736169 3.758056 2.835243 5.027959 5.849106 2.862730 3.640856 2.168516 4.196412 2.986529 3.255340 4.819625 1.094525 5.311041 4.453068 5.879412 3.058390 7.083836 7.005428 3.666135 3.674797 3.487952 5.884561 0.000000 6.067786 5.363007 3.928377 5.845203 6.340602 3.437654 4.490372 2.153825 4.611639 4.509814 2.618691 4.809243 1.090825 5.971568 4.009945 6.935818 4.589673 7.991306 7.613439 4.075711 4.709331 2.358877 5.873299 1.766543 0.000000 5.764718 4.233758 2.824914 4.343259 4.921041 2.860473 2.945295 2.166086 4.190082 3.583800 3.258525 4.818963 1.093808 5.284443 4.456865 5.455754 4.239057 6.533690 6.197553 2.506521 3.058710 3.493694 5.883795 1.754552 1.765952 0.000000 3.516979 5.190716 3.895590 4.310462 4.326135 3.379733 4.649335 4.566559 2.147006 4.357140 4.812340 2.680508 5.888512 1.091665 4.044478 4.525103 4.410804 4.662062 4.520593 5.012172 5.575952 5.875798 2.475256 6.066502 6.707095 6.210033 0.000000 2.940400 3.560040 2.578626 2.851332 3.305168 2.727901 3.215815 4.124858 2.170515 2.915521 4.866751 3.405645 5.135011 1.087643 4.581928 2.933241 3.418556 3.416780 3.587046 3.852179 4.011322 5.935792 3.707799 5.166868 6.118981 5.266362 1.764491 0.000000 4.526935 4.959657 3.408065 2.994490 2.659904 3.103308 3.610122 4.343186 2.140649 4.263489 4.780477 2.970829 5.543533 1.093296 4.227301 3.452239 4.876828 3.425833 2.922171 3.815181 4.621298 5.840515 3.028867 5.904534 6.415194 5.562648 1.771100 1.757499 0.000000 6.050014 7.367059 5.297493 6.711063 6.549579 3.855335 6.133282 3.400039 3.409315 6.167597 2.150246 2.146034 4.674817 4.658565 1.084269 7.709841 5.867679 8.180082 7.480178 5.740910 7.034144 2.476771 2.469740 5.344955 4.684868 5.351619 4.737458 5.518932 5.026810 0.000000 4.676472 2.533321 3.249948 2.124893 3.262733 4.485984 2.803004 5.666343 4.813822 3.105912 6.872138 6.203977 5.921172 4.132295 7.100178 1.078134 4.404876 2.255623 3.280381 3.798738 2.738295 7.794809 6.725531 5.729965 7.006085 5.560088 4.926883 3.209359 4.170688 8.150992 0.000000 2.366307 3.247639 2.655769 5.019482 5.903999 2.545702 4.078952 2.758833 3.284660 2.198433 3.588399 3.993730 3.094233 4.073974 4.126133 5.483819 1.086588 6.591404 6.761706 4.543544 4.379024 4.236145 4.838746 2.512360 3.821525 3.839746 4.496901 3.814942 5.007667 5.030751 5.215426 0.000000 2.369107 2.512453 3.312450 5.330163 6.473311 3.879928 4.505785 4.304788 4.631004 2.122968 5.320005 5.579635 4.261784 4.989938 5.879340 5.420339 1.086334 6.641381 7.156891 5.254736 4.444524 5.935186 6.345452 3.385419 5.050281 4.752788 5.412083 4.356427 5.896212 6.808118 4.817320 1.795400 0.000000 6.397331 5.225343 5.258302 3.243819 3.308766 6.062279 4.627014 7.366323 5.824506 5.515897 8.306651 7.006414 7.964630 4.655815 8.151097 2.204628 6.660954 1.077679 2.245058 5.266864 4.932969 9.314306 7.166783 8.027416 9.012150 7.564176 5.199282 4.066857 4.158036 9.068327 2.764937 7.361160 7.256882 0.000000 7.238662 6.294032 5.281810 3.149707 2.086444 5.581638 4.462008 6.678958 5.172562 6.150251 7.325839 6.015212 7.455626 4.307739 7.035759 3.268594 7.307825 2.251874 1.079887 4.526530 5.140380 8.261603 6.096669 7.889875 8.348135 6.988928 4.952209 4.344458 3.328704 7.802607 4.323951 7.654867 8.154492 2.753324 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0252,2.6003,-1.588;.8005,2.3747,1.3115;-.017,.3039,.8379;2.2703,-.5366,.7116;2.5658,-1.7825,.2728;-1.0071,-.5449,.2215;1.1027,-.3196,1.5431;-2.1033,-.9502,1.0066;-.8504,-.9591,-1.1089;-.0729,1.6752,.8215;-3.0666,-1.7736,.4259;-1.8443,-1.7829,-1.6528;-2.2362,-.4936,2.4389;.3473,-.5879,-1.9435;-2.9387,-2.1854,-.8995;3.1285,.4032,.2274;-1.3021,2.3131,.1815;4.0362,-.2682,-.5647;3.6389,-1.623,-.4957;.7919,-1.2994,1.8977;1.3779,.3237,2.3775;-3.9207,-2.0922,1.0134;-1.7479,-2.1092,-2.6827;-2.2842,.5973,2.5149;-3.1401,-.9009,2.8938;-1.3828,-.8118,3.0446;.0555,-.4409,-2.9851;.8328,.3214,-1.5966;1.0896,-1.3897,-1.9047;-3.6957,-2.8228,-1.3424;3.0056,1.4437,.4817;-2.1986,1.7044,.2613;-1.4419,3.2877,.6406;4.8666,.1548,-1.106;4.0905,-2.4832,-.9671; 0.4402094 0.3063268 0.2600548 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= 541 541 541 541 541 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.16D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.21D-07 NBFU= 520 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= 541 541 541 541 541 MxSgAt= 35 MxSgA2= 35. 1 -8.98388235e-01 -5.30395734e-01 3.04178731e-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 17 8 7 7 7 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 -0.000346186 0.000929866 -0.011579773 -0.008827818 -0.014276208 0.003062870 -0.000049761 -0.001469158 -0.000588038 0.007629058 -0.007961971 0.004219019 0.003110821 0.018173882 0.006074467 0.001413992 0.004555943 -0.000286637 0.000282888 -0.000399879 0.010726239 0.001351415 -0.001406438 0.002804057 -0.001578303 -0.000018628 -0.002700344 0.006612066 0.004899940 -0.001038929 0.003656837 0.002146518 0.003056803 -0.000888087 0.003182725 -0.004198810 0.001513530 -0.001326885 0.003775658 -0.003148863 -0.001742167 -0.002626188 0.002858748 0.004396049 -0.000877506 0.000013332 -0.012588210 -0.003184687 0.006222964 -0.001744134 0.007481386 -0.006363440 -0.001169673 -0.004625791 -0.012182428 0.005017041 -0.007224404 0.000296663 0.000997692 -0.000400688 0.000441608 -0.001873582 -0.001080929 0.000869460 0.000392839 0.000804537 -0.000342022 0.000512223 -0.001080604 -0.000289896 -0.001725217 -0.001261033 0.001188729 0.000972817 0.000700732 -0.001912031 -0.000428587 0.000245559 0.001013458 0.000381929 -0.001666361 0.000136095 -0.001350057 0.001391681 -0.001703794 0.001030600 0.000822492 0.000788032 0.001375149 -0.000284034 0.001778672 -0.000183329 0.000519238 -0.001030842 0.001062598 -0.000157260 -0.001515583 -0.000763135 -0.000107689 -0.000578890 -0.000471264 -0.000552926 -0.000420427 0.000870712 -0.000162105 0.018173882 0.004250502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.07330047861 -1243.07330152824 -0.000001049635 -1243.07330152376 0.000000004480 -1243.07330154125 -0.000000017488 -1243.07330154252 -0.000000001271 -1243.07330154263 -0.000000000111 -1243.07330154280 -0.000000000166 -1243.07330154270 0.000000000101 -1243.07330154280 -0.000000000106 -1243.07330154 9 1.238655856381e+03 -6.148365668297e+03 2.049925473684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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) PT90186.200S 2024-09-13T17:06:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 0.090669 -0.293984 0.329781 0.203603 -0.147588 -0.953804 -0.089570 -0.010443 0.349017 0.176523 -0.101841 0.312101 -0.421172 -0.705486 -0.217169 -0.162987 -0.648994 -0.097438 -0.221729 0.189087 0.192743 0.115716 0.123770 0.155296 0.150782 0.158250 0.164773 0.161437 0.191104 0.126580 0.163638 0.230963 0.235934 0.124612 0.125824 -0.00000 -101.55339 -19.11498 -14.39491 -14.37044 -14.33350 -10.30136 -10.26370 -10.24965 -10.22657 -10.20789 -10.20431 -10.20087 -10.19328 -10.18925 -10.18840 -10.18647 -10.18361 -10.17040 -10.16551 -9.46772 -7.23271 -7.22233 -7.22206 -1.07310 -1.05718 -0.97184 -0.87673 -0.86936 -0.84339 -0.80274 -0.79200 -0.77310 -0.73914 -0.71761 -0.69531 -0.69323 -0.63772 -0.61005 -0.59987 -0.59310 -0.56430 -0.54683 -0.53263 -0.52229 -0.49991 -0.48936 -0.47018 -0.46102 -0.45677 -0.44564 -0.44422 -0.44235 -0.43811 -0.42716 -0.42262 -0.42102 -0.41590 -0.41135 -0.40357 -0.39347 -0.38664 -0.36496 -0.36276 -0.36197 -0.32342 -0.31209 -0.30201 -0.29116 -0.28429 -0.26935 -0.26046 -0.25696 -0.25594 -0.04592 -0.03389 -0.02664 -0.00917 -0.00407 0.00484 0.01082 0.01193 0.02428 0.02705 0.02961 0.03277 0.04131 0.04277 0.04588 0.04692 0.05345 0.05640 0.06274 0.06626 0.07049 0.07338 0.07780 0.07887 0.08425 0.09123 0.09482 0.09759 0.10122 0.10603 0.10956 0.11305 0.11670 0.11949 0.12401 0.12706 0.12934 0.13562 0.13748 0.13861 0.14383 0.14985 0.15293 0.15607 0.15958 0.16122 0.16567 0.16695 0.16960 0.17407 0.17668 0.17819 0.18407 0.18520 0.18996 0.19294 0.19380 0.19788 0.20092 0.20371 0.20518 0.20540 0.21225 0.21331 0.21577 0.22077 0.22439 0.22644 0.23039 0.23567 0.23853 0.24052 0.24553 0.24696 0.25306 0.25527 0.25675 0.25972 0.26461 0.26735 0.27443 0.27777 0.28250 0.28572 0.28838 0.29160 0.29725 0.30069 0.30289 0.30932 0.31672 0.32218 0.32364 0.33251 0.33621 0.33941 0.34703 0.35585 0.35883 0.35998 0.36807 0.37510 0.38142 0.38813 0.39095 0.39991 0.40737 0.40830 0.41575 0.42586 0.43007 0.44570 0.44589 0.44877 0.46762 0.47378 0.47964 0.49051 0.49801 0.50276 0.51607 0.52275 0.52624 0.53353 0.54004 0.54786 0.55676 0.56078 0.56565 0.57278 0.57871 0.58625 0.59403 0.60053 0.60638 0.61640 0.62177 0.62657 0.63517 0.63832 0.64675 0.65528 0.66075 0.67102 0.67278 0.67622 0.68359 0.68804 0.69225 0.69736 0.70477 0.70817 0.71148 0.72444 0.72978 0.73146 0.73301 0.73771 0.74409 0.74926 0.75704 0.75859 0.76502 0.77990 0.78682 0.79252 0.80130 0.81044 0.82063 0.82423 0.83491 0.84041 0.84923 0.85666 0.86394 0.87697 0.88384 0.89272 0.89846 0.90510 0.91429 0.92213 0.92378 0.93481 0.94017 0.95598 0.96693 0.98186 0.98598 1.00133 1.00275 1.01050 1.01748 1.02372 1.03772 1.03900 1.05153 1.06203 1.06842 1.08111 1.08854 1.10080 1.11132 1.12570 1.13139 1.13308 1.14034 1.17365 1.20049 1.21916 1.22960 1.23134 1.24627 1.25531 1.26907 1.27846 1.30032 1.30464 1.30732 1.34233 1.35113 1.36332 1.36734 1.39568 1.40207 1.40724 1.41894 1.43655 1.46749 1.47220 1.49072 1.49983 1.50680 1.51144 1.51879 1.52235 1.54421 1.55237 1.55825 1.56095 1.56560 1.56994 1.58002 1.59435 1.59922 1.60983 1.61559 1.62406 1.63501 1.64198 1.66449 1.66651 1.68068 1.68231 1.69315 1.70389 1.70582 1.71943 1.73008 1.73278 1.75166 1.76121 1.76320 1.77799 1.78559 1.78970 1.80787 1.81397 1.82247 1.82746 1.83438 1.83967 1.85727 1.86483 1.88253 1.89382 1.90075 1.90386 1.90869 1.92120 1.93849 1.94133 1.95344 1.96313 1.98755 1.99559 2.00249 2.01440 2.03744 2.05017 2.05970 2.06894 2.07515 2.09995 2.11547 2.13303 2.16214 2.17267 2.18934 2.19471 2.20428 2.21963 2.22690 2.24422 2.26765 2.27341 2.29086 2.30108 2.30585 2.35020 2.35530 2.38121 2.38729 2.40387 2.41479 2.41614 2.44341 2.44929 2.46674 2.46878 2.48663 2.49608 2.50971 2.51733 2.52705 2.54240 2.54978 2.55961 2.57494 2.60045 2.61098 2.61608 2.62517 2.63142 2.63562 2.66355 2.67298 2.67952 2.69038 2.69653 2.70669 2.71044 2.73265 2.73326 2.74616 2.74641 2.76331 2.77282 2.77760 2.78797 2.79828 2.80734 2.81843 2.82898 2.83406 2.83799 2.85225 2.86582 2.86925 2.88989 2.89525 2.92978 2.93487 2.94120 2.98619 2.99660 3.01645 3.03694 3.05080 3.05491 3.07472 3.08838 3.09619 3.15018 3.16838 3.18065 3.21343 3.23743 3.25020 3.26872 3.31767 3.33391 3.36980 3.40809 3.41610 3.44624 3.46945 3.48917 3.56120 3.58934 3.60376 3.66640 3.68259 3.70194 3.71480 3.77356 3.79858 3.81694 3.82908 3.83408 3.84509 3.87532 3.91026 3.93314 4.01644 4.03254 4.08485 4.09971 4.11021 4.12669 4.14950 4.17607 4.25013 4.32771 4.35709 4.62625 4.83577 4.84687 5.00919 5.05780 5.12470 5.24913 5.43408 5.79772 9.81944 23.61601 23.80994 23.81847 23.86508 23.91332 23.92435 23.94188 23.98679 24.00102 24.00476 24.08169 24.09537 24.17852 24.18202 25.97638 26.12965 26.55304 35.52971 35.56702 35.60106 50.03091 215.82192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 0.074991 -0.291499 0.313927 0.212256 -0.171762 -0.876818 -0.100188 0.009731 0.333885 0.141190 -0.116046 0.244144 -0.427252 -0.671298 -0.222192 -0.147836 -0.607133 -0.116284 -0.218390 0.194101 0.197039 0.117812 0.124504 0.154874 0.151860 0.159115 0.156839 0.162490 0.198413 0.128497 0.169933 0.229302 0.236435 0.126133 0.129227 -0.00000 -9.58492335e-01 -5.10129280e-01 2.50704855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4362 -1.2966 0.6372 2.8324 -113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541 6.1694 -10.3113 4.1420 2.3667 -7.9209 2.8541 1.4825 10.7202 1.6088 -20.9302 -2.4712 -8.7551 -5.1241 -12.1000 -10.1290 -5.9879 -3306.6499 -2033.7982 -1248.6191 61.1096 -118.1067 -30.0258 22.1474 15.5526 -13.7663 -839.8769 -772.8152 -549.1001 38.6424 -34.7017 9.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0733015 2.419E-9 4.827E-6 3.5234444,-4.822017,1.2985726,2.4548004,7.2738006,-3.0520179 C01 [X(C14H16Cl1N3O1)] 0.8086846 0.6399017 0.4223119 0.000009622 -0.000001826 -0.000010780 -0.000003176 -0.000008587 0.000003135 0.000005218 -0.000000777 0.000013480 -0.000001394 -0.000000617 0.000005807 -0.000003890 0.000013535 -0.000000983 -0.000005583 0.000000775 -0.000012468 -0.000002879 0.000002173 -0.000013174 0.000004905 -0.000000897 0.000000861 0.000000614 -0.000000745 -0.000001766 0.000004568 0.000009550 -0.000000391 -0.000000432 -0.000000820 0.000003270 -0.000001253 0.000000665 -0.000000431 0.000000116 0.000002615 -0.000003659 0.000001286 0.000004728 0.000003947 0.000000079 0.000000882 -0.000001150 0.000000233 -0.000003290 -0.000007846 -0.000005632 -0.000002374 0.000004407 -0.000000551 -0.000016998 -0.000003995 0.000013143 0.000007646 0.000016653 -0.000000286 -0.000001225 0.000003951 -0.000001438 0.000000535 0.000003760 -0.000000548 -0.000000059 0.000000573 -0.000001076 -0.000001006 -0.000000232 -0.000000683 -0.000000622 0.000000890 0.000001295 0.000000453 0.000001441 -0.000001366 0.000000074 0.000001550 -0.000000497 -0.000000309 -0.000001598 -0.000000559 -0.000002332 -0.000000267 -0.000000800 -0.000000338 0.000000309 -0.000000255 0.000000310 -0.000000064 -0.000005739 -0.000000905 -0.000001390 -0.000000892 0.000005383 0.000000910 -0.000003649 -0.000000917 -0.000003216 0.000001515 -0.000002209 -0.000001039 -0.000000017 -0.000002468 -0.000000494 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5498,-1.661,-2.2441;-.1345,-2.7823,.5303;.1084,-.5275,.7245;-2.3205,-.3018,.7828;-2.9425,.8991,.7278;.8208,.6898,.4224;-1.0982,-.45,1.548;1.8144,1.1096,1.3273;.5016,1.4263,-.7273;.5091,-1.7698,.3002;2.509,2.2861,1.0507;1.2275,2.5999,-.9679;2.1261,.2978,2.5607;-.601,1.0265,-1.6726;2.2185,3.0261,-.0941;-2.9345,-1.2419,.0124;1.8282,-1.8519,-.4619;-4.0191,-.621,-.5709;-3.9753,.7064,-.0869;-1.0294,.4254,2.1894;-1.1616,-1.3601,2.1424;3.2813,2.6229,1.7335;1.003,3.1816,-1.8553;2.4525,-.716,2.3083;2.9177,.7685,3.1453;1.2496,.1922,3.2064;-.331,1.2756,-2.7006;-.8233,-.0373,-1.6294;-1.5195,1.5627,-1.4192;2.7675,3.9378,-.3015;-2.5401,-2.2432,-.0526;2.5439,-1.0863,-.175;2.2319,-2.8492,-.3113;-4.7398,-1.0616,-1.2402;-4.6518,1.5223,-.2935; Gaussian 16 GINC-BELVIS4 ALCAMI Optimization metazachlor CONF8 gas EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5498,-1.661,-2.2441;-.1345,-2.7823,.5303;.1084,-.5275,.7245;-2.3205,-.3018,.7828;-2.9425,.8991,.7278;.8208,.6898,.4224;-1.0982,-.45,1.548;1.8144,1.1096,1.3273;.5016,1.4263,-.7273;.5091,-1.7698,.3002;2.509,2.2861,1.0507;1.2275,2.5999,-.9679;2.1261,.2978,2.5607;-.601,1.0265,-1.6726;2.2185,3.0261,-.0941;-2.9345,-1.2419,.0124;1.8282,-1.8519,-.4619;-4.0191,-.621,-.5709;-3.9753,.7064,-.0869;-1.0294,.4254,2.1894;-1.1616,-1.3601,2.1424;3.2813,2.6229,1.7335;1.003,3.1816,-1.8553;2.4525,-.716,2.3083;2.9177,.7684,3.1453;1.2496,.1922,3.2064;-.331,1.2756,-2.7006;-.8233,-.0373,-1.6294;-1.5195,1.5627,-1.4192;2.7675,3.9378,-.3015;-2.5401,-2.2432,-.0526;2.5439,-1.0863,-.175;2.2319,-2.8492,-.3113;-4.7398,-1.0616,-1.2402;-4.6518,1.5223,-.2935; Optimization metazachlor CONF8 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8139 1.2216 1.4425 1.4628 1.3725 1.3536 1.4497 1.3617 1.3295 1.4079 1.4022 1.0874 1.0889 1.394 1.5092 1.4008 1.5063 1.5256 1.3938 1.0845 1.3882 1.0846 1.0945 1.0908 1.0938 1.0917 1.0876 1.0933 1.0843 1.3792 1.0781 1.0866 1.0863 1.4135 1.0777 1.0799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 88.5798 -90.3395 -90.3266 90.7542 91.8273 -26.6243 -147.0018 -89.1991 152.3493 31.9718 -177.4776 3.7196 3.6044 -175.1985 177.3391 0.4579 -104.7267 15.1011 134.554 71.6422 -168.53 -49.0771 -0.2973 179.0845 -176.8933 2.4885 -0.4414 179.2624 -179.8337 0.6643 -0.9363 179.5616 179.9903 1.7808 1.119 -177.0904 0.2045 -179.7059 179.7057 -0.2047 59.6295 -179.9802 -59.6939 -119.8602 0.5301 120.8164 -0.5893 179.5332 177.6798 -2.1977 -145.1624 -24.1807 95.4381 36.663 157.6447 -82.7366 90.9584 -149.1769 -25.3998 -90.2106 29.6541 153.4312 0.3015 -179.7726 -179.7886 0.1373 -0.1028 179.9714 179.7735 -0.1524 0.0158 -179.5314 -179.2589 1.1939 0.2735 -179.3968 179.8149 0.1446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00120 0.00201 0.00536 0.00755 0.00869 0.00966 0.01210 0.01462 0.01643 0.01695 0.01886 0.01915 0.02136 0.02248 0.02394 0.02494 0.02658 0.02732 0.02883 0.04092 0.05092 0.05202 0.05253 0.05557 0.05676 0.05810 0.05914 0.06055 0.07000 0.07585 0.09066 0.09334 0.09356 0.10442 0.11137 0.11323 0.12079 0.12167 0.12384 0.12457 0.12575 0.13870 0.14151 0.14745 0.14845 0.15278 0.15537 0.18406 0.18873 0.18920 0.19305 0.19413 0.19509 0.20212 0.21565 0.21972 0.22316 0.22939 0.24272 0.25054 0.25275 0.26045 0.30082 0.30344 0.30815 0.31143 0.32829 0.33305 0.33320 0.33752 0.34104 0.34228 0.34331 0.34698 0.34879 0.35059 0.35152 0.35399 0.35492 0.35655 0.36217 0.36335 0.37023 0.37248 0.37714 0.39202 0.40859 0.41994 0.43548 0.45007 0.45769 0.46826 0.47952 0.50261 0.51620 0.55997 0.58177 0.79967 Angle between quadratic step and forces= 78.08 degrees. 1 2 0.00045277 0.00000010 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.42772 2.30851 2.72587 2.76426 2.59369 2.55786 2.73959 2.57326 2.51244 2.66060 2.64973 2.05492 2.05771 2.63422 2.85198 2.64715 2.84658 2.88296 2.63388 2.04939 2.62328 2.04965 2.06835 2.06136 2.06700 2.06295 2.05535 2.06603 2.04897 2.60635 2.03738 2.05335 2.05287 2.67114 2.03652 2.04069 2.07207 2.15898 2.05199 2.09388 1.96319 2.22462 1.82675 2.05507 2.09740 2.13056 1.98641 1.89921 1.88712 1.85703 1.90122 1.93327 2.06670 2.10673 2.10973 2.05208 2.14331 2.08738 2.13898 2.10012 2.04389 2.10273 2.08527 2.09518 2.11657 2.07438 2.09223 1.95124 1.93453 1.94858 1.88271 1.86052 1.88269 1.92763 1.96519 1.91711 1.88713 1.89031 1.87420 2.09759 2.09212 2.09348 1.85774 2.10640 2.31897 1.93098 1.86117 1.86490 1.98193 1.87708 1.94487 1.82714 2.21982 2.23619 1.94991 2.08786 2.24540 1.54601 -1.57672 -1.57650 1.58396 1.60269 -0.46468 -2.56566 -1.55682 2.65900 0.55801 -3.09757 0.06492 0.06291 -3.05779 3.09515 0.00799 -1.82783 0.26356 2.34841 1.25039 -2.94140 -0.85656 -0.00519 3.12561 -3.08737 0.04343 -0.00770 3.12872 -3.13869 0.01159 -0.01634 3.13394 3.14142 0.03108 0.01953 -3.09081 0.00357 -3.13646 3.13646 -0.00357 1.04073 -3.14125 -1.04185 -2.09195 0.00925 2.10864 -0.01029 3.13344 3.10110 -0.03836 -2.53356 -0.42203 1.66571 0.63989 2.75142 -1.44403 1.58752 -2.60363 -0.44331 -1.57447 0.51756 2.67788 0.00526 -3.13762 -3.13790 0.00240 -0.00179 3.14109 3.13764 -0.00266 0.00028 -3.13341 -3.12866 0.02084 0.00477 -3.13106 3.13836 0.00252 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00003 -0.00001 -0.00001 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0.55807 -3.09710 0.06562 0.06295 -3.05752 3.09518 0.00802 -1.82784 0.26359 2.34836 1.25038 -2.94138 -0.85661 -0.00521 3.12566 -3.08739 0.04348 -0.00772 3.12872 -3.13869 0.01150 -0.01634 3.13384 3.14144 0.03116 0.01955 -3.09073 0.00355 -3.13647 3.13653 -0.00349 1.04013 3.14139 -1.04245 -2.09266 0.00860 2.10795 -0.01030 3.13343 3.10103 -0.03842 -2.53404 -0.42252 1.66522 0.63947 2.75099 -1.44445 1.58755 -2.60354 -0.44328 -1.57467 0.51742 2.67769 0.00529 -3.13761 -3.13788 0.00241 -0.00180 3.14109 3.13763 -0.00266 0.00029 -3.13344 -3.12873 0.02073 0.00478 -3.13108 3.13840 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002024 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.257765e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1616.7552662422 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442295520 0.000000 3.433842 0.000000 3.489270 2.276099 0.000000 5.097900 3.315938 2.440054 0.000000 5.963801 4.634322 3.367941 1.353559 0.000000 3.628710 3.602712 1.442470 3.313751 3.781419 0.000000 4.780970 2.721016 1.462784 1.449727 2.427831 2.499671 0.000000 4.527738 4.424941 2.440086 4.402953 4.799077 1.407927 3.311184 0.000000 3.595843 4.438267 2.465748 3.637481 3.775875 1.402176 3.355104 2.458627 0.000000 2.751036 1.221612 1.372522 3.224083 4.384003 2.482247 2.425290 3.324069 3.357164 0.000000 5.230141 5.739979 3.712966 5.485786 5.634446 2.406892 4.554717 1.393968 2.816069 4.583979 0.000000 4.459547 5.750460 3.727974 4.906490 4.812184 2.397263 4.586982 2.798740 1.400812 4.606341 2.411474 0.000000 5.220589 4.326623 2.850273 4.826322 5.423270 2.535749 3.461333 1.509203 3.837142 3.464007 2.525913 4.307920 0.000000 3.489308 4.424639 2.943539 3.278704 3.355674 2.554154 3.577592 3.852254 1.506346 3.597714 4.321444 2.513117 5.088119 0.000000 5.199835 6.297951 4.213244 5.696209 5.642261 2.771080 5.077413 2.420055 2.430661 5.106686 1.393787 1.388182 3.807969 3.799925 0.000000 5.037528 3.237494 3.205727 1.361712 2.257443 4.242871 2.521383 5.459913 4.412902 3.495742 6.569431 5.748359 5.871527 3.664746 6.691880 0.000000 1.813872 2.387872 2.473744 4.600420 5.634094 2.873544 3.816852 3.460069 3.546381 1.525598 4.458091 4.520603 3.721033 3.956304 4.907477 4.824990 0.000000 5.907149 4.579831 4.327040 2.195364 2.270833 5.111711 3.612636 6.374001 4.965188 4.752248 7.327881 6.169236 6.958134 3.951143 7.241316 1.379223 5.976493 0.000000 6.386232 5.225281 4.342464 2.123901 1.329526 4.823028 3.505409 5.973466 4.579402 5.137205 6.770220 5.606311 6.663628 3.741960 6.613900 2.211078 6.353385 1.413507 0.000000 5.537193 3.720595 2.085263 2.043126 2.453632 2.571998 1.087415 3.049320 3.442788 3.279452 4.156844 4.448630 3.179873 3.931823 4.746228 3.338958 4.514554 4.201499 3.733429 0.000000 5.165597 2.382535 2.077589 2.076466 3.205739 3.330232 1.088891 3.952287 4.331940 2.520482 5.287771 5.573492 3.705791 4.534792 5.972133 2.773817 3.995375 4.009234 4.142097 1.791052 0.000000 6.096793 6.506283 4.583782 6.390505 6.535914 3.392676 5.353225 2.146406 3.900548 5.388440 1.084491 3.393503 2.724898 5.405751 2.152296 7.519036 5.191906 8.314432 7.723004 4.859937 5.980925 0.000000 4.888837 6.523300 4.605869 5.489969 5.239197 3.380903 5.402419 3.883357 2.145942 5.422792 3.393385 1.084627 5.392544 2.692705 2.145574 6.209702 5.287674 6.428943 5.834130 5.299701 6.426115 4.287499 0.000000 4.736169 3.758056 2.835243 5.027959 5.849106 2.862730 3.640856 2.168516 4.196412 2.986529 3.255340 4.819625 1.094525 5.311041 4.453068 5.879412 3.058390 7.083836 7.005428 3.666135 3.674797 3.487952 5.884561 0.000000 6.067786 5.363007 3.928377 5.845203 6.340602 3.437654 4.490372 2.153825 4.611639 4.509814 2.618691 4.809243 1.090825 5.971568 4.009945 6.935818 4.589673 7.991306 7.613439 4.075711 4.709331 2.358877 5.873299 1.766543 0.000000 5.764718 4.233758 2.824914 4.343259 4.921041 2.860473 2.945295 2.166086 4.190082 3.583800 3.258525 4.818963 1.093808 5.284443 4.456865 5.455754 4.239057 6.533690 6.197553 2.506521 3.058710 3.493694 5.883795 1.754552 1.765952 0.000000 3.516979 5.190716 3.895590 4.310462 4.326135 3.379733 4.649335 4.566559 2.147006 4.357140 4.812340 2.680508 5.888512 1.091665 4.044478 4.525103 4.410804 4.662062 4.520593 5.012172 5.575952 5.875798 2.475256 6.066502 6.707095 6.210033 0.000000 2.940400 3.560040 2.578626 2.851332 3.305168 2.727901 3.215815 4.124858 2.170515 2.915521 4.866751 3.405645 5.135011 1.087643 4.581928 2.933241 3.418556 3.416780 3.587046 3.852179 4.011322 5.935792 3.707799 5.166868 6.118981 5.266362 1.764491 0.000000 4.526935 4.959657 3.408065 2.994490 2.659904 3.103308 3.610122 4.343186 2.140649 4.263489 4.780477 2.970829 5.543533 1.093296 4.227301 3.452239 4.876828 3.425833 2.922171 3.815181 4.621298 5.840515 3.028867 5.904534 6.415194 5.562648 1.771100 1.757499 0.000000 6.050014 7.367059 5.297493 6.711063 6.549579 3.855335 6.133282 3.400039 3.409315 6.167597 2.150246 2.146034 4.674817 4.658565 1.084269 7.709841 5.867679 8.180082 7.480178 5.740910 7.034144 2.476771 2.469740 5.344955 4.684868 5.351619 4.737458 5.518932 5.026810 0.000000 4.676472 2.533321 3.249948 2.124893 3.262733 4.485984 2.803004 5.666343 4.813822 3.105912 6.872138 6.203977 5.921172 4.132295 7.100178 1.078134 4.404876 2.255623 3.280381 3.798738 2.738295 7.794809 6.725531 5.729965 7.006085 5.560088 4.926883 3.209359 4.170688 8.150992 0.000000 2.366307 3.247639 2.655769 5.019482 5.903999 2.545702 4.078952 2.758833 3.284660 2.198433 3.588399 3.993730 3.094233 4.073974 4.126133 5.483819 1.086588 6.591404 6.761706 4.543544 4.379024 4.236145 4.838746 2.512360 3.821525 3.839746 4.496901 3.814942 5.007667 5.030751 5.215426 0.000000 2.369107 2.512453 3.312450 5.330163 6.473311 3.879928 4.505785 4.304788 4.631004 2.122968 5.320005 5.579635 4.261784 4.989938 5.879340 5.420339 1.086334 6.641381 7.156891 5.254736 4.444524 5.935186 6.345452 3.385419 5.050281 4.752788 5.412083 4.356427 5.896212 6.808118 4.817320 1.795400 0.000000 6.397331 5.225343 5.258302 3.243819 3.308766 6.062279 4.627014 7.366323 5.824506 5.515897 8.306651 7.006414 7.964630 4.655815 8.151097 2.204628 6.660954 1.077679 2.245058 5.266864 4.932969 9.314306 7.166783 8.027416 9.012150 7.564176 5.199282 4.066857 4.158036 9.068327 2.764937 7.361160 7.256882 0.000000 7.238662 6.294032 5.281810 3.149707 2.086444 5.581638 4.462008 6.678958 5.172562 6.150251 7.325839 6.015212 7.455626 4.307739 7.035759 3.268594 7.307825 2.251874 1.079887 4.526530 5.140380 8.261603 6.096669 7.889875 8.348135 6.988928 4.952209 4.344458 3.328704 7.802607 4.323951 7.654867 8.154492 2.753324 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0252,2.6003,-1.588;.8005,2.3747,1.3115;-.017,.3039,.8379;2.2703,-.5366,.7116;2.5658,-1.7825,.2728;-1.0071,-.5449,.2215;1.1027,-.3196,1.5431;-2.1033,-.9502,1.0066;-.8504,-.9591,-1.1089;-.0729,1.6752,.8215;-3.0666,-1.7736,.4259;-1.8443,-1.7829,-1.6528;-2.2362,-.4936,2.4389;.3473,-.5879,-1.9435;-2.9387,-2.1854,-.8995;3.1285,.4032,.2274;-1.3021,2.3131,.1815;4.0362,-.2682,-.5647;3.6389,-1.623,-.4957;.7919,-1.2994,1.8977;1.3779,.3237,2.3775;-3.9207,-2.0922,1.0134;-1.7479,-2.1092,-2.6827;-2.2842,.5973,2.5149;-3.1401,-.9009,2.8938;-1.3828,-.8118,3.0446;.0555,-.4409,-2.9851;.8328,.3214,-1.5966;1.0896,-1.3897,-1.9047;-3.6957,-2.8228,-1.3424;3.0056,1.4437,.4817;-2.1986,1.7044,.2613;-1.4419,3.2877,.6406;4.8666,.1548,-1.106;4.0905,-2.4832,-.9671; 0.4402094 0.3063268 0.2600548 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= 522 RedAO= T EigKep= 1.16D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.21D-07 NBFU= 520 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= 541 541 541 541 541 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07330154278 -1243.07330154 1 1.238655855778e+03 -6.148365669568e+03 2.049925475557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 870000000 NMat= 105 IRICut= 262 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.50% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 1.89D+02 4.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 4.45D+01 1.49D+00. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 4.12D-01 6.35D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.88D-03 4.22D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 4.87D-06 2.40D-04. 101 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.63D-09 6.84D-06. 36 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.83D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.25D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 665 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.881 17.453 183.770 -13.688 12.327 185.483 299.869 37.549 291.033 -27.450 26.295 305.787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59355.300S 2024-09-13T19:11:41.000 -101.55339 -19.11498 -14.39491 -14.37044 -14.33350 -10.30136 -10.26370 -10.24965 -10.22657 -10.20789 -10.20431 -10.20087 -10.19328 -10.18925 -10.18840 -10.18647 -10.18361 -10.17040 -10.16551 -9.46772 -7.23271 -7.22233 -7.22206 -1.07310 -1.05718 -0.97184 -0.87673 -0.86936 -0.84339 -0.80274 -0.79200 -0.77310 -0.73914 -0.71761 -0.69531 -0.69323 -0.63772 -0.61005 -0.59987 -0.59310 -0.56430 -0.54683 -0.53263 -0.52229 -0.49991 -0.48936 -0.47018 -0.46102 -0.45677 -0.44564 -0.44422 -0.44235 -0.43811 -0.42716 -0.42262 -0.42102 -0.41590 -0.41135 -0.40357 -0.39347 -0.38664 -0.36496 -0.36276 -0.36197 -0.32342 -0.31209 -0.30201 -0.29116 -0.28429 -0.26935 -0.26046 -0.25696 -0.25594 -0.04592 -0.03389 -0.02664 -0.00917 -0.00407 0.00484 0.01082 0.01193 0.02428 0.02705 0.02961 0.03277 0.04131 0.04277 0.04588 0.04692 0.05345 0.05640 0.06274 0.06626 0.07049 0.07338 0.07780 0.07887 0.08425 0.09123 0.09482 0.09759 0.10122 0.10603 0.10956 0.11305 0.11670 0.11949 0.12401 0.12706 0.12934 0.13562 0.13748 0.13861 0.14383 0.14985 0.15293 0.15607 0.15958 0.16122 0.16567 0.16695 0.16960 0.17407 0.17668 0.17819 0.18407 0.18520 0.18996 0.19294 0.19380 0.19788 0.20092 0.20371 0.20518 0.20540 0.21225 0.21331 0.21577 0.22077 0.22439 0.22644 0.23039 0.23567 0.23853 0.24052 0.24553 0.24696 0.25306 0.25527 0.25675 0.25972 0.26461 0.26735 0.27443 0.27777 0.28250 0.28572 0.28838 0.29160 0.29725 0.30069 0.30289 0.30932 0.31672 0.32218 0.32364 0.33251 0.33621 0.33941 0.34703 0.35585 0.35883 0.35998 0.36807 0.37510 0.38142 0.38813 0.39095 0.39991 0.40737 0.40830 0.41575 0.42586 0.43007 0.44570 0.44589 0.44877 0.46762 0.47378 0.47964 0.49051 0.49801 0.50276 0.51607 0.52275 0.52624 0.53353 0.54004 0.54786 0.55676 0.56078 0.56565 0.57278 0.57871 0.58625 0.59403 0.60053 0.60638 0.61640 0.62177 0.62657 0.63517 0.63832 0.64675 0.65528 0.66075 0.67102 0.67278 0.67622 0.68359 0.68804 0.69225 0.69736 0.70477 0.70817 0.71148 0.72444 0.72978 0.73146 0.73301 0.73771 0.74409 0.74926 0.75704 0.75859 0.76502 0.77990 0.78682 0.79252 0.80130 0.81044 0.82063 0.82423 0.83491 0.84041 0.84923 0.85666 0.86394 0.87697 0.88384 0.89272 0.89846 0.90510 0.91429 0.92213 0.92378 0.93481 0.94017 0.95598 0.96693 0.98186 0.98598 1.00133 1.00275 1.01050 1.01748 1.02372 1.03772 1.03900 1.05153 1.06203 1.06842 1.08111 1.08854 1.10080 1.11132 1.12570 1.13139 1.13308 1.14034 1.17365 1.20049 1.21916 1.22960 1.23134 1.24627 1.25531 1.26907 1.27846 1.30032 1.30464 1.30732 1.34233 1.35113 1.36332 1.36734 1.39568 1.40207 1.40724 1.41894 1.43655 1.46749 1.47220 1.49072 1.49983 1.50680 1.51144 1.51879 1.52235 1.54421 1.55237 1.55825 1.56095 1.56560 1.56994 1.58002 1.59435 1.59922 1.60983 1.61559 1.62406 1.63501 1.64198 1.66449 1.66651 1.68068 1.68231 1.69315 1.70389 1.70582 1.71943 1.73008 1.73278 1.75166 1.76121 1.76320 1.77799 1.78559 1.78970 1.80787 1.81397 1.82247 1.82746 1.83438 1.83967 1.85727 1.86483 1.88253 1.89382 1.90075 1.90386 1.90869 1.92120 1.93849 1.94133 1.95344 1.96313 1.98755 1.99559 2.00249 2.01440 2.03744 2.05017 2.05970 2.06894 2.07515 2.09995 2.11547 2.13303 2.16214 2.17267 2.18934 2.19471 2.20428 2.21963 2.22690 2.24422 2.26765 2.27341 2.29086 2.30108 2.30585 2.35020 2.35530 2.38121 2.38729 2.40387 2.41479 2.41614 2.44341 2.44929 2.46674 2.46878 2.48663 2.49608 2.50971 2.51733 2.52705 2.54240 2.54978 2.55961 2.57494 2.60045 2.61098 2.61608 2.62517 2.63142 2.63562 2.66355 2.67298 2.67952 2.69038 2.69653 2.70669 2.71044 2.73265 2.73326 2.74616 2.74641 2.76331 2.77282 2.77760 2.78797 2.79828 2.80734 2.81843 2.82898 2.83406 2.83799 2.85225 2.86582 2.86925 2.88989 2.89525 2.92978 2.93487 2.94120 2.98619 2.99660 3.01645 3.03694 3.05080 3.05491 3.07472 3.08838 3.09619 3.15018 3.16838 3.18065 3.21343 3.23743 3.25020 3.26872 3.31767 3.33391 3.36980 3.40809 3.41610 3.44624 3.46945 3.48917 3.56120 3.58934 3.60376 3.66640 3.68259 3.70194 3.71480 3.77356 3.79858 3.81694 3.82908 3.83408 3.84509 3.87532 3.91026 3.93314 4.01644 4.03254 4.08485 4.09971 4.11021 4.12669 4.14950 4.17607 4.25013 4.32771 4.35709 4.62625 4.83577 4.84687 5.00919 5.05780 5.12470 5.24913 5.43408 5.79772 9.81944 23.61601 23.80994 23.81847 23.86508 23.91332 23.92435 23.94188 23.98679 24.00102 24.00476 24.08169 24.09537 24.17852 24.18202 25.97638 26.12965 26.55304 35.52971 35.56702 35.60106 50.03091 215.82192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 0.074991 -0.291499 0.313927 0.212256 -0.171761 -0.876818 -0.100188 0.009730 0.333885 0.141190 -0.116046 0.244144 -0.427252 -0.671298 -0.222192 -0.147836 -0.607133 -0.116284 -0.218391 0.194101 0.197039 0.117812 0.124504 0.154874 0.151860 0.159115 0.156839 0.162490 0.198413 0.128497 0.169933 0.229302 0.236435 0.126133 0.129227 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 N N N C C C C C C C C C C C C C C 0.074991 -0.291499 0.313927 0.212256 -0.171761 -0.876818 0.290951 0.009730 0.333885 0.141190 0.001766 0.368649 0.038597 -0.153557 -0.093695 0.022097 -0.141396 0.009849 -0.089163 0.00000 -9.58492282e-01 -5.10129435e-01 2.50704860e-01 2.10881409e+02 1.74525376e+01 1.83770049e+02 -1.36875292e+01 1.23274481e+01 1.85482682e+02 -2.5815 0.0004 0.0005 0.0005 3.4889 4.1278 30.5769 40.0431 56.5326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5706 40.0362 56.5318 62.6249 74.9554 96.7360 117.5325 129.7252 143.7829 167.8406 180.0906 198.2985 222.6955 235.1698 279.5125 306.4315 347.0435 387.6046 409.2622 423.9944 487.4002 508.3202 528.8499 558.4396 572.2543 585.4924 621.0237 642.7278 666.2930 715.2266 760.5807 767.2795 775.0200 785.9960 789.7988 805.9588 867.7148 905.2054 907.8394 908.2115 932.4631 935.3996 939.2852 981.9162 994.3943 1013.1601 1040.4492 1050.9820 1053.5290 1064.2258 1067.0228 1074.0039 1104.6527 1127.8092 1177.0875 1202.0309 1211.9917 1232.8296 1270.2028 1282.1492 1289.6548 1309.3993 1322.2426 1327.8708 1368.0886 1407.8912 1418.6743 1420.1408 1425.0999 1428.0919 1461.7864 1462.4261 1472.6823 1477.7297 1487.3516 1490.9681 1496.2810 1506.5257 1513.1144 1549.1546 1627.9761 1631.0209 1723.3346 3024.7807 3043.5085 3070.9683 3093.6196 3098.4785 3107.3594 3109.4721 3145.9066 3157.8580 3158.6838 3167.8046 3177.3862 3183.9598 3228.4200 3249.8317 3266.0513 5.9808 9.4298 3.4900 6.0491 4.2709 6.7045 3.7316 1.3352 2.7410 1.5507 2.3591 4.9920 4.6074 2.7375 5.7097 3.1757 3.0524 3.3964 3.2578 2.6427 3.2563 4.3968 3.0945 5.4279 4.4417 3.9720 4.3039 5.1658 5.6172 5.1587 4.4003 4.8092 1.2379 1.3148 4.0013 6.9109 1.2866 1.3588 2.0508 1.4476 2.0166 2.8585 5.5020 2.6006 1.3213 1.5516 2.2372 1.7906 1.8939 1.5518 2.0976 2.0958 1.7321 1.6743 1.2894 1.2248 1.8891 1.8649 3.7336 1.6615 1.7369 2.5798 5.2265 2.5238 2.8808 1.6295 2.0120 1.2634 1.6969 1.6744 1.4133 1.7026 1.2223 1.6960 1.2670 1.0901 1.1069 1.5876 1.5503 3.9194 6.3006 5.5586 10.1936 1.0384 1.0401 1.0989 1.0591 1.1002 1.0561 1.1002 1.0969 1.1089 1.0864 1.0911 1.1125 1.0968 1.0941 1.0941 1.1070 0.0033 0.0089 0.0066 0.0140 0.0141 0.0370 0.0304 0.0132 0.0334 0.0257 0.0451 0.1157 0.1346 0.0892 0.2628 0.1757 0.2166 0.3006 0.3215 0.2799 0.4558 0.6694 0.5099 0.9973 0.8570 0.8022 0.9780 1.2573 1.4693 1.5548 1.4998 1.6681 0.4381 0.4786 1.4706 2.6449 0.5707 0.6560 0.9959 0.7035 1.0331 1.4736 2.8600 1.4773 0.7698 0.9384 1.4269 1.1653 1.2385 1.0355 1.4071 1.4243 1.2453 1.2547 1.0526 1.0427 1.6350 1.6700 3.5491 1.6092 1.7020 2.6060 5.3838 2.6219 3.1768 1.9031 2.3858 1.5012 2.0305 2.0119 1.7794 2.1454 1.5619 2.1820 1.6514 1.4278 1.4601 2.1230 2.0912 5.5420 9.8385 8.7123 17.8368 5.5975 5.6763 6.1058 5.9719 6.2232 6.0080 6.2676 6.3962 6.5154 6.3863 6.4509 6.6175 6.5512 6.7185 6.8084 6.9575 0.4259 0.7446 1.2632 2.0545 0.2956 2.1910 2.6318 0.2637 0.7105 3.5634 0.0899 1.4501 1.8227 0.4299 0.8595 0.2162 18.7665 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0.000005790 -0.000003878 0.000013499 -0.000000987 -0.000005618 0.000000810 -0.000012519 -0.000002912 0.000002173 -0.000013167 0.000004893 -0.000000911 0.000000856 0.000000627 -0.000000764 -0.000001732 0.000004571 0.000009528 -0.000000388 -0.000000420 -0.000000813 0.000003277 -0.000001253 0.000000655 -0.000000425 0.000000113 0.000002615 -0.000003660 0.000001289 0.000004728 0.000003947 0.000000070 0.000000886 -0.000001167 0.000000259 -0.000003297 -0.000007823 -0.000005630 -0.000002369 0.000004401 -0.000000557 -0.000017003 -0.000004004 0.000013169 0.000007664 0.000016679 -0.000000284 -0.000001233 0.000003944 -0.000001435 0.000000537 0.000003758 -0.000000541 -0.000000055 0.000000580 -0.000001072 -0.000001009 -0.000000226 -0.000000682 -0.000000625 0.000000890 0.000001298 0.000000455 0.000001444 -0.000001366 0.000000074 0.000001551 -0.000000499 -0.000000311 -0.000001593 -0.000000557 -0.000002323 -0.000000267 -0.000000797 -0.000000341 0.000000307 -0.000000251 0.000000314 -0.000000063 -0.000005740 -0.000000908 -0.000001392 -0.000000893 0.000005380 0.000000910 -0.000003650 -0.000000917 -0.000003216 0.000001507 -0.000002215 -0.000001047 -0.000000024 -0.000002466 -0.000000498 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5498,-1.661,-2.2441;-.1345,-2.7823,.5303;.1084,-.5275,.7245;-2.3205,-.3018,.7828;-2.9425,.8991,.7278;.8208,.6898,.4224;-1.0982,-.45,1.548;1.8144,1.1096,1.3273;.5016,1.4263,-.7273;.5091,-1.7698,.3002;2.509,2.2861,1.0507;1.2275,2.5999,-.9679;2.1261,.2978,2.5607;-.601,1.0265,-1.6726;2.2185,3.0261,-.0941;-2.9345,-1.2419,.0124;1.8282,-1.8519,-.4619;-4.0191,-.621,-.5709;-3.9753,.7064,-.0869;-1.0294,.4254,2.1894;-1.1616,-1.3601,2.1424;3.2813,2.6229,1.7335;1.003,3.1816,-1.8553;2.4525,-.716,2.3083;2.9177,.7685,3.1453;1.2496,.1922,3.2064;-.331,1.2756,-2.7006;-.8233,-.0373,-1.6294;-1.5195,1.5627,-1.4192;2.7675,3.9378,-.3015;-2.5401,-2.2432,-.0526;2.5439,-1.0863,-.175;2.2319,-2.8492,-.3113;-4.7398,-1.0616,-1.2402;-4.6518,1.5223,-.2935; Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5498,-1.661,-2.2441;-.1345,-2.7823,.5303;.1084,-.5275,.7245;-2.3205,-.3018,.7828;-2.9425,.8991,.7278;.8208,.6898,.4224;-1.0982,-.45,1.548;1.8144,1.1096,1.3273;.5016,1.4263,-.7273;.5091,-1.7698,.3002;2.509,2.2861,1.0507;1.2275,2.5999,-.9679;2.1261,.2978,2.5607;-.601,1.0265,-1.6726;2.2185,3.0261,-.0941;-2.9345,-1.2419,.0124;1.8282,-1.8519,-.4619;-4.0191,-.621,-.5709;-3.9753,.7064,-.0869;-1.0294,.4254,2.1894;-1.1616,-1.3601,2.1424;3.2813,2.6229,1.7335;1.003,3.1816,-1.8553;2.4525,-.716,2.3083;2.9177,.7684,3.1453;1.2496,.1922,3.2064;-.331,1.2756,-2.7006;-.8233,-.0373,-1.6294;-1.5195,1.5627,-1.4192;2.7675,3.9378,-.3015;-2.5401,-2.2432,-.0526;2.5439,-1.0863,-.175;2.2319,-2.8492,-.3113;-4.7398,-1.0616,-1.2402;-4.6518,1.5223,-.2935; oldchk=opt-b3lyp-pople.chk #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 metazachlor CONF8 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 541 A 522 A 522 829 541 73 73 1616.7552662422 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442295520 0.000000 3.433842 0.000000 3.489270 2.276099 0.000000 5.097900 3.315938 2.440054 0.000000 5.963801 4.634322 3.367941 1.353559 0.000000 3.628710 3.602712 1.442470 3.313751 3.781419 0.000000 4.780970 2.721016 1.462784 1.449727 2.427831 2.499671 0.000000 4.527738 4.424941 2.440086 4.402953 4.799077 1.407927 3.311184 0.000000 3.595843 4.438267 2.465748 3.637481 3.775875 1.402176 3.355104 2.458627 0.000000 2.751036 1.221612 1.372522 3.224083 4.384003 2.482247 2.425290 3.324069 3.357164 0.000000 5.230141 5.739979 3.712966 5.485786 5.634446 2.406892 4.554717 1.393968 2.816069 4.583979 0.000000 4.459547 5.750460 3.727974 4.906490 4.812184 2.397263 4.586982 2.798740 1.400812 4.606341 2.411474 0.000000 5.220589 4.326623 2.850273 4.826322 5.423270 2.535749 3.461333 1.509203 3.837142 3.464007 2.525913 4.307920 0.000000 3.489308 4.424639 2.943539 3.278704 3.355674 2.554154 3.577592 3.852254 1.506346 3.597714 4.321444 2.513117 5.088119 0.000000 5.199835 6.297951 4.213244 5.696209 5.642261 2.771080 5.077413 2.420055 2.430661 5.106686 1.393787 1.388182 3.807969 3.799925 0.000000 5.037528 3.237494 3.205727 1.361712 2.257443 4.242871 2.521383 5.459913 4.412902 3.495742 6.569431 5.748359 5.871527 3.664746 6.691880 0.000000 1.813872 2.387872 2.473744 4.600420 5.634094 2.873544 3.816852 3.460069 3.546381 1.525598 4.458091 4.520603 3.721033 3.956304 4.907477 4.824990 0.000000 5.907149 4.579831 4.327040 2.195364 2.270833 5.111711 3.612636 6.374001 4.965188 4.752248 7.327881 6.169236 6.958134 3.951143 7.241316 1.379223 5.976493 0.000000 6.386232 5.225281 4.342464 2.123901 1.329526 4.823028 3.505409 5.973466 4.579402 5.137205 6.770220 5.606311 6.663628 3.741960 6.613900 2.211078 6.353385 1.413507 0.000000 5.537193 3.720595 2.085263 2.043126 2.453632 2.571998 1.087415 3.049320 3.442788 3.279452 4.156844 4.448630 3.179873 3.931823 4.746228 3.338958 4.514554 4.201499 3.733429 0.000000 5.165597 2.382535 2.077589 2.076466 3.205739 3.330232 1.088891 3.952287 4.331940 2.520482 5.287771 5.573492 3.705791 4.534792 5.972133 2.773817 3.995375 4.009234 4.142097 1.791052 0.000000 6.096793 6.506283 4.583782 6.390505 6.535914 3.392676 5.353225 2.146406 3.900548 5.388440 1.084491 3.393503 2.724898 5.405751 2.152296 7.519036 5.191906 8.314432 7.723004 4.859937 5.980925 0.000000 4.888837 6.523300 4.605869 5.489969 5.239197 3.380903 5.402419 3.883357 2.145942 5.422792 3.393385 1.084627 5.392544 2.692705 2.145574 6.209702 5.287674 6.428943 5.834130 5.299701 6.426115 4.287499 0.000000 4.736169 3.758056 2.835243 5.027959 5.849106 2.862730 3.640856 2.168516 4.196412 2.986529 3.255340 4.819625 1.094525 5.311041 4.453068 5.879412 3.058390 7.083836 7.005428 3.666135 3.674797 3.487952 5.884561 0.000000 6.067786 5.363007 3.928377 5.845203 6.340602 3.437654 4.490372 2.153825 4.611639 4.509814 2.618691 4.809243 1.090825 5.971568 4.009945 6.935818 4.589673 7.991306 7.613439 4.075711 4.709331 2.358877 5.873299 1.766543 0.000000 5.764718 4.233758 2.824914 4.343259 4.921041 2.860473 2.945295 2.166086 4.190082 3.583800 3.258525 4.818963 1.093808 5.284443 4.456865 5.455754 4.239057 6.533690 6.197553 2.506521 3.058710 3.493694 5.883795 1.754552 1.765952 0.000000 3.516979 5.190716 3.895590 4.310462 4.326135 3.379733 4.649335 4.566559 2.147006 4.357140 4.812340 2.680508 5.888512 1.091665 4.044478 4.525103 4.410804 4.662062 4.520593 5.012172 5.575952 5.875798 2.475256 6.066502 6.707095 6.210033 0.000000 2.940400 3.560040 2.578626 2.851332 3.305168 2.727901 3.215815 4.124858 2.170515 2.915521 4.866751 3.405645 5.135011 1.087643 4.581928 2.933241 3.418556 3.416780 3.587046 3.852179 4.011322 5.935792 3.707799 5.166868 6.118981 5.266362 1.764491 0.000000 4.526935 4.959657 3.408065 2.994490 2.659904 3.103308 3.610122 4.343186 2.140649 4.263489 4.780477 2.970829 5.543533 1.093296 4.227301 3.452239 4.876828 3.425833 2.922171 3.815181 4.621298 5.840515 3.028867 5.904534 6.415194 5.562648 1.771100 1.757499 0.000000 6.050014 7.367059 5.297493 6.711063 6.549579 3.855335 6.133282 3.400039 3.409315 6.167597 2.150246 2.146034 4.674817 4.658565 1.084269 7.709841 5.867679 8.180082 7.480178 5.740910 7.034144 2.476771 2.469740 5.344955 4.684868 5.351619 4.737458 5.518932 5.026810 0.000000 4.676472 2.533321 3.249948 2.124893 3.262733 4.485984 2.803004 5.666343 4.813822 3.105912 6.872138 6.203977 5.921172 4.132295 7.100178 1.078134 4.404876 2.255623 3.280381 3.798738 2.738295 7.794809 6.725531 5.729965 7.006085 5.560088 4.926883 3.209359 4.170688 8.150992 0.000000 2.366307 3.247639 2.655769 5.019482 5.903999 2.545702 4.078952 2.758833 3.284660 2.198433 3.588399 3.993730 3.094233 4.073974 4.126133 5.483819 1.086588 6.591404 6.761706 4.543544 4.379024 4.236145 4.838746 2.512360 3.821525 3.839746 4.496901 3.814942 5.007667 5.030751 5.215426 0.000000 2.369107 2.512453 3.312450 5.330163 6.473311 3.879928 4.505785 4.304788 4.631004 2.122968 5.320005 5.579635 4.261784 4.989938 5.879340 5.420339 1.086334 6.641381 7.156891 5.254736 4.444524 5.935186 6.345452 3.385419 5.050281 4.752788 5.412083 4.356427 5.896212 6.808118 4.817320 1.795400 0.000000 6.397331 5.225343 5.258302 3.243819 3.308766 6.062279 4.627014 7.366323 5.824506 5.515897 8.306651 7.006414 7.964630 4.655815 8.151097 2.204628 6.660954 1.077679 2.245058 5.266864 4.932969 9.314306 7.166783 8.027416 9.012150 7.564176 5.199282 4.066857 4.158036 9.068327 2.764937 7.361160 7.256882 0.000000 7.238662 6.294032 5.281810 3.149707 2.086444 5.581638 4.462008 6.678958 5.172562 6.150251 7.325839 6.015212 7.455626 4.307739 7.035759 3.268594 7.307825 2.251874 1.079887 4.526530 5.140380 8.261603 6.096669 7.889875 8.348135 6.988928 4.952209 4.344458 3.328704 7.802607 4.323951 7.654867 8.154492 2.753324 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0252,2.6003,-1.588;.8005,2.3747,1.3115;-.017,.3039,.8379;2.2703,-.5366,.7116;2.5658,-1.7825,.2728;-1.0071,-.5449,.2215;1.1027,-.3196,1.5431;-2.1033,-.9502,1.0066;-.8504,-.9591,-1.1089;-.0729,1.6752,.8215;-3.0666,-1.7736,.4259;-1.8443,-1.7829,-1.6528;-2.2362,-.4936,2.4389;.3473,-.5879,-1.9435;-2.9387,-2.1854,-.8995;3.1285,.4032,.2274;-1.3021,2.3131,.1815;4.0362,-.2682,-.5647;3.6389,-1.623,-.4957;.7919,-1.2994,1.8977;1.3779,.3237,2.3775;-3.9207,-2.0922,1.0134;-1.7479,-2.1092,-2.6827;-2.2842,.5973,2.5149;-3.1401,-.9009,2.8938;-1.3828,-.8118,3.0446;.0555,-.4409,-2.9851;.8328,.3214,-1.5966;1.0896,-1.3897,-1.9047;-3.6957,-2.8228,-1.3424;3.0056,1.4437,.4817;-2.1986,1.7044,.2613;-1.4419,3.2877,.6406;4.8666,.1548,-1.106;4.0905,-2.4832,-.9671; 0.4402094 0.3063268 0.2600548 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= 522 RedAO= T EigKep= 1.16D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.21D-07 NBFU= 520 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= 541 541 541 541 541 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07330154279 -1243.07330154268 0.000000000116 -1243.07330154 2 1.238655856204e+03 -6.148365672980e+03 2.049925478543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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. PT697.400S 2024-09-13T19:13:09.000 -101.55339 -19.11498 -14.39491 -14.37044 -14.33350 -10.30136 -10.26370 -10.24965 -10.22657 -10.20789 -10.20431 -10.20087 -10.19328 -10.18925 -10.18840 -10.18647 -10.18361 -10.17040 -10.16551 -9.46772 -7.23271 -7.22233 -7.22206 -1.07310 -1.05718 -0.97184 -0.87673 -0.86936 -0.84339 -0.80274 -0.79200 -0.77310 -0.73914 -0.71761 -0.69531 -0.69323 -0.63772 -0.61005 -0.59987 -0.59310 -0.56430 -0.54683 -0.53263 -0.52229 -0.49991 -0.48936 -0.47018 -0.46102 -0.45677 -0.44564 -0.44422 -0.44235 -0.43811 -0.42716 -0.42262 -0.42102 -0.41590 -0.41135 -0.40357 -0.39347 -0.38664 -0.36496 -0.36276 -0.36197 -0.32342 -0.31209 -0.30201 -0.29116 -0.28429 -0.26935 -0.26046 -0.25696 -0.25594 -0.04592 -0.03389 -0.02664 -0.00917 -0.00407 0.00484 0.01082 0.01193 0.02428 0.02705 0.02961 0.03277 0.04131 0.04277 0.04588 0.04692 0.05345 0.05640 0.06274 0.06626 0.07049 0.07338 0.07780 0.07887 0.08425 0.09123 0.09482 0.09759 0.10122 0.10603 0.10956 0.11305 0.11670 0.11949 0.12401 0.12706 0.12934 0.13562 0.13748 0.13861 0.14383 0.14985 0.15293 0.15607 0.15958 0.16122 0.16567 0.16695 0.16960 0.17407 0.17668 0.17819 0.18407 0.18520 0.18996 0.19294 0.19380 0.19788 0.20092 0.20371 0.20518 0.20540 0.21225 0.21331 0.21577 0.22077 0.22439 0.22644 0.23039 0.23567 0.23853 0.24052 0.24553 0.24696 0.25306 0.25527 0.25675 0.25972 0.26461 0.26735 0.27443 0.27777 0.28250 0.28572 0.28838 0.29160 0.29725 0.30069 0.30289 0.30932 0.31672 0.32218 0.32364 0.33251 0.33621 0.33941 0.34703 0.35585 0.35883 0.35998 0.36807 0.37510 0.38142 0.38813 0.39095 0.39991 0.40737 0.40830 0.41575 0.42586 0.43007 0.44570 0.44589 0.44877 0.46762 0.47378 0.47964 0.49051 0.49801 0.50276 0.51607 0.52275 0.52624 0.53353 0.54004 0.54786 0.55676 0.56078 0.56565 0.57278 0.57871 0.58625 0.59403 0.60053 0.60638 0.61640 0.62177 0.62657 0.63517 0.63832 0.64675 0.65528 0.66075 0.67102 0.67278 0.67622 0.68359 0.68804 0.69225 0.69736 0.70477 0.70817 0.71148 0.72444 0.72978 0.73146 0.73301 0.73771 0.74409 0.74926 0.75704 0.75859 0.76502 0.77990 0.78682 0.79252 0.80130 0.81044 0.82063 0.82423 0.83491 0.84041 0.84923 0.85666 0.86394 0.87697 0.88384 0.89272 0.89846 0.90510 0.91429 0.92213 0.92378 0.93481 0.94017 0.95598 0.96693 0.98186 0.98598 1.00133 1.00275 1.01050 1.01748 1.02372 1.03772 1.03900 1.05153 1.06203 1.06842 1.08111 1.08854 1.10080 1.11132 1.12570 1.13139 1.13308 1.14034 1.17365 1.20049 1.21916 1.22960 1.23134 1.24627 1.25531 1.26907 1.27846 1.30032 1.30464 1.30732 1.34233 1.35113 1.36332 1.36734 1.39568 1.40207 1.40724 1.41894 1.43655 1.46749 1.47220 1.49072 1.49983 1.50680 1.51144 1.51879 1.52235 1.54421 1.55237 1.55825 1.56095 1.56560 1.56994 1.58002 1.59435 1.59922 1.60983 1.61559 1.62406 1.63501 1.64198 1.66449 1.66651 1.68068 1.68231 1.69315 1.70389 1.70582 1.71943 1.73008 1.73278 1.75166 1.76121 1.76320 1.77799 1.78559 1.78970 1.80787 1.81397 1.82247 1.82746 1.83438 1.83967 1.85727 1.86483 1.88253 1.89382 1.90075 1.90386 1.90869 1.92120 1.93849 1.94133 1.95344 1.96313 1.98755 1.99559 2.00249 2.01440 2.03744 2.05017 2.05970 2.06894 2.07515 2.09995 2.11547 2.13303 2.16214 2.17267 2.18934 2.19471 2.20428 2.21963 2.22690 2.24422 2.26765 2.27341 2.29086 2.30108 2.30585 2.35020 2.35530 2.38121 2.38729 2.40387 2.41479 2.41614 2.44341 2.44929 2.46674 2.46878 2.48663 2.49608 2.50971 2.51733 2.52705 2.54240 2.54978 2.55961 2.57494 2.60045 2.61098 2.61608 2.62517 2.63142 2.63562 2.66355 2.67298 2.67952 2.69038 2.69653 2.70669 2.71044 2.73265 2.73326 2.74616 2.74641 2.76331 2.77282 2.77760 2.78797 2.79828 2.80734 2.81843 2.82898 2.83406 2.83799 2.85225 2.86582 2.86925 2.88989 2.89525 2.92978 2.93487 2.94120 2.98619 2.99660 3.01645 3.03694 3.05080 3.05491 3.07472 3.08838 3.09619 3.15018 3.16838 3.18065 3.21343 3.23743 3.25020 3.26872 3.31767 3.33391 3.36980 3.40809 3.41610 3.44624 3.46945 3.48917 3.56120 3.58934 3.60376 3.66640 3.68259 3.70194 3.71480 3.77356 3.79858 3.81694 3.82908 3.83408 3.84509 3.87532 3.91026 3.93314 4.01644 4.03254 4.08485 4.09971 4.11021 4.12669 4.14950 4.17607 4.25013 4.32771 4.35709 4.62625 4.83577 4.84687 5.00919 5.05780 5.12470 5.24913 5.43408 5.79772 9.81944 23.61601 23.80994 23.81847 23.86508 23.91332 23.92435 23.94188 23.98679 24.00102 24.00476 24.08169 24.09537 24.17852 24.18202 25.97638 26.12965 26.55304 35.52971 35.56702 35.60106 50.03091 215.82192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 0.074991 -0.291499 0.313927 0.212256 -0.171762 -0.876818 -0.100188 0.009731 0.333885 0.141190 -0.116046 0.244144 -0.427252 -0.671298 -0.222192 -0.147836 -0.607133 -0.116284 -0.218390 0.194101 0.197039 0.117812 0.124504 0.154874 0.151860 0.159115 0.156839 0.162490 0.198413 0.128497 0.169933 0.229302 0.236435 0.126133 0.129227 -0.00000 -2.4362 -1.2966 0.6372 2.8324 -113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541 6.1694 -10.3113 4.1420 2.3667 -7.9209 2.8541 1.4825 10.7202 1.6088 -20.9302 -2.4712 -8.7551 -5.1241 -12.1000 -10.1290 -5.9879 -3306.6500 -2033.7982 -1248.6191 61.1096 -118.1067 -30.0258 22.1474 15.5526 -13.7663 -839.8769 -772.8152 -549.1001 38.6424 -34.7017 9.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-09-13T00:00:00.000 0 Wavefunction metazachlor CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0733015 RMSD=4.518e-09 Dipole=0.8086846,0.6399018,0.422312 Quadrupole=3.5234427,-4.8220165,1.2985737,2.4547993,7.2737989,-3.0520182 PG=C01 [X(C14H16Cl1N3O1)] 0 1.5498308751 -1.6609577507 -2.2440500813 0 -0.1344584763 -2.7823065768 0.5302997004 0 0.1083583519 -0.5275483885 0.7245433483 0 -2.3205357306 -0.3018281597 0.7827653823 0 -2.9424802521 0.899125105 0.7278251337 0 0.8207670943 0.6897875105 0.4224077531 0 -1.098160833 -0.4500236605 1.5479749526 0 1.8143565683 1.1096144997 1.3272750818 0 0.5016343168 1.4262559538 -0.7273162813 0 0.5091212243 -1.7697843241 0.300213739 0 2.5090445308 2.286071671 1.0506792624 0 1.2275452636 2.5999124253 -0.9678522461 0 2.1261189881 0.2977635885 2.5607243055 0 -0.601006879 1.0265248638 -1.6725544992 0 2.2184654059 3.0261414213 -0.0940925169 0 -2.9345332755 -1.2419398818 0.0124041857 0 1.8281848726 -1.8519477865 -0.4618683245 0 -4.0191472469 -0.6209781218 -0.5709277412 0 -3.9752611733 0.7063624986 -0.08694234 0 -1.0294132716 0.425405183 2.1893562872 0 -1.1616217789 -1.3601429557 2.1423980479 0 3.2812795394 2.6229375446 1.7335379041 0 1.0029901882 3.1816228057 -1.8553226759 0 2.4524782294 -0.7160122513 2.3082680669 0 2.91773144 0.7684501482 3.1452774932 0 1.2495775485 0.1921623908 3.2064327707 0 -0.3309832885 1.2755841819 -2.700557471 0 -0.8233114317 -0.0372810449 -1.6293768501 0 -1.5195039972 1.5627068 -1.419239804 0 2.7674804573 3.9378417214 -0.3015132863 0 -2.5401480577 -2.2432423512 -0.0526102167 0 2.5438743899 -1.0863442429 -0.1749667598 0 2.2319075744 -2.8491703832 -0.3112822834 0 -4.7397602097 -1.0616337557 -1.2402053189 0 -4.6518079811 1.5223145208 -0.2934895984 Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5498,-1.661,-2.2441;-.1345,-2.7823,.5303;.1084,-.5275,.7245;-2.3205,-.3018,.7828;-2.9425,.8991,.7278;.8208,.6898,.4224;-1.0982,-.45,1.548;1.8144,1.1096,1.3273;.5016,1.4263,-.7273;.5091,-1.7698,.3002;2.509,2.2861,1.0507;1.2275,2.5999,-.9679;2.1261,.2978,2.5607;-.601,1.0265,-1.6726;2.2185,3.0261,-.0941;-2.9345,-1.2419,.0124;1.8282,-1.8519,-.4619;-4.0191,-.621,-.5709;-3.9753,.7064,-.0869;-1.0294,.4254,2.1894;-1.1616,-1.3601,2.1424;3.2813,2.6229,1.7335;1.003,3.1816,-1.8553;2.4525,-.716,2.3083;2.9177,.7684,3.1453;1.2496,.1922,3.2064;-.331,1.2756,-2.7006;-.8233,-.0373,-1.6294;-1.5195,1.5627,-1.4192;2.7675,3.9378,-.3015;-2.5401,-2.2432,-.0526;2.5439,-1.0863,-.175;2.2319,-2.8492,-.3113;-4.7398,-1.0616,-1.2402;-4.6518,1.5223,-.2935; oldchk=opt-b3lyp-pople.chk #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 metazachlor CONF8 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 541 A 522 A 522 829 541 73 73 1616.7552662422 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442295520 0.000000 3.433842 0.000000 3.489270 2.276099 0.000000 5.097900 3.315938 2.440054 0.000000 5.963801 4.634322 3.367941 1.353559 0.000000 3.628710 3.602712 1.442470 3.313751 3.781419 0.000000 4.780970 2.721016 1.462784 1.449727 2.427831 2.499671 0.000000 4.527738 4.424941 2.440086 4.402953 4.799077 1.407927 3.311184 0.000000 3.595843 4.438267 2.465748 3.637481 3.775875 1.402176 3.355104 2.458627 0.000000 2.751036 1.221612 1.372522 3.224083 4.384003 2.482247 2.425290 3.324069 3.357164 0.000000 5.230141 5.739979 3.712966 5.485786 5.634446 2.406892 4.554717 1.393968 2.816069 4.583979 0.000000 4.459547 5.750460 3.727974 4.906490 4.812184 2.397263 4.586982 2.798740 1.400812 4.606341 2.411474 0.000000 5.220589 4.326623 2.850273 4.826322 5.423270 2.535749 3.461333 1.509203 3.837142 3.464007 2.525913 4.307920 0.000000 3.489308 4.424639 2.943539 3.278704 3.355674 2.554154 3.577592 3.852254 1.506346 3.597714 4.321444 2.513117 5.088119 0.000000 5.199835 6.297951 4.213244 5.696209 5.642261 2.771080 5.077413 2.420055 2.430661 5.106686 1.393787 1.388182 3.807969 3.799925 0.000000 5.037528 3.237494 3.205727 1.361712 2.257443 4.242871 2.521383 5.459913 4.412902 3.495742 6.569431 5.748359 5.871527 3.664746 6.691880 0.000000 1.813872 2.387872 2.473744 4.600420 5.634094 2.873544 3.816852 3.460069 3.546381 1.525598 4.458091 4.520603 3.721033 3.956304 4.907477 4.824990 0.000000 5.907149 4.579831 4.327040 2.195364 2.270833 5.111711 3.612636 6.374001 4.965188 4.752248 7.327881 6.169236 6.958134 3.951143 7.241316 1.379223 5.976493 0.000000 6.386232 5.225281 4.342464 2.123901 1.329526 4.823028 3.505409 5.973466 4.579402 5.137205 6.770220 5.606311 6.663628 3.741960 6.613900 2.211078 6.353385 1.413507 0.000000 5.537193 3.720595 2.085263 2.043126 2.453632 2.571998 1.087415 3.049320 3.442788 3.279452 4.156844 4.448630 3.179873 3.931823 4.746228 3.338958 4.514554 4.201499 3.733429 0.000000 5.165597 2.382535 2.077589 2.076466 3.205739 3.330232 1.088891 3.952287 4.331940 2.520482 5.287771 5.573492 3.705791 4.534792 5.972133 2.773817 3.995375 4.009234 4.142097 1.791052 0.000000 6.096793 6.506283 4.583782 6.390505 6.535914 3.392676 5.353225 2.146406 3.900548 5.388440 1.084491 3.393503 2.724898 5.405751 2.152296 7.519036 5.191906 8.314432 7.723004 4.859937 5.980925 0.000000 4.888837 6.523300 4.605869 5.489969 5.239197 3.380903 5.402419 3.883357 2.145942 5.422792 3.393385 1.084627 5.392544 2.692705 2.145574 6.209702 5.287674 6.428943 5.834130 5.299701 6.426115 4.287499 0.000000 4.736169 3.758056 2.835243 5.027959 5.849106 2.862730 3.640856 2.168516 4.196412 2.986529 3.255340 4.819625 1.094525 5.311041 4.453068 5.879412 3.058390 7.083836 7.005428 3.666135 3.674797 3.487952 5.884561 0.000000 6.067786 5.363007 3.928377 5.845203 6.340602 3.437654 4.490372 2.153825 4.611639 4.509814 2.618691 4.809243 1.090825 5.971568 4.009945 6.935818 4.589673 7.991306 7.613439 4.075711 4.709331 2.358877 5.873299 1.766543 0.000000 5.764718 4.233758 2.824914 4.343259 4.921041 2.860473 2.945295 2.166086 4.190082 3.583800 3.258525 4.818963 1.093808 5.284443 4.456865 5.455754 4.239057 6.533690 6.197553 2.506521 3.058710 3.493694 5.883795 1.754552 1.765952 0.000000 3.516979 5.190716 3.895590 4.310462 4.326135 3.379733 4.649335 4.566559 2.147006 4.357140 4.812340 2.680508 5.888512 1.091665 4.044478 4.525103 4.410804 4.662062 4.520593 5.012172 5.575952 5.875798 2.475256 6.066502 6.707095 6.210033 0.000000 2.940400 3.560040 2.578626 2.851332 3.305168 2.727901 3.215815 4.124858 2.170515 2.915521 4.866751 3.405645 5.135011 1.087643 4.581928 2.933241 3.418556 3.416780 3.587046 3.852179 4.011322 5.935792 3.707799 5.166868 6.118981 5.266362 1.764491 0.000000 4.526935 4.959657 3.408065 2.994490 2.659904 3.103308 3.610122 4.343186 2.140649 4.263489 4.780477 2.970829 5.543533 1.093296 4.227301 3.452239 4.876828 3.425833 2.922171 3.815181 4.621298 5.840515 3.028867 5.904534 6.415194 5.562648 1.771100 1.757499 0.000000 6.050014 7.367059 5.297493 6.711063 6.549579 3.855335 6.133282 3.400039 3.409315 6.167597 2.150246 2.146034 4.674817 4.658565 1.084269 7.709841 5.867679 8.180082 7.480178 5.740910 7.034144 2.476771 2.469740 5.344955 4.684868 5.351619 4.737458 5.518932 5.026810 0.000000 4.676472 2.533321 3.249948 2.124893 3.262733 4.485984 2.803004 5.666343 4.813822 3.105912 6.872138 6.203977 5.921172 4.132295 7.100178 1.078134 4.404876 2.255623 3.280381 3.798738 2.738295 7.794809 6.725531 5.729965 7.006085 5.560088 4.926883 3.209359 4.170688 8.150992 0.000000 2.366307 3.247639 2.655769 5.019482 5.903999 2.545702 4.078952 2.758833 3.284660 2.198433 3.588399 3.993730 3.094233 4.073974 4.126133 5.483819 1.086588 6.591404 6.761706 4.543544 4.379024 4.236145 4.838746 2.512360 3.821525 3.839746 4.496901 3.814942 5.007667 5.030751 5.215426 0.000000 2.369107 2.512453 3.312450 5.330163 6.473311 3.879928 4.505785 4.304788 4.631004 2.122968 5.320005 5.579635 4.261784 4.989938 5.879340 5.420339 1.086334 6.641381 7.156891 5.254736 4.444524 5.935186 6.345452 3.385419 5.050281 4.752788 5.412083 4.356427 5.896212 6.808118 4.817320 1.795400 0.000000 6.397331 5.225343 5.258302 3.243819 3.308766 6.062279 4.627014 7.366323 5.824506 5.515897 8.306651 7.006414 7.964630 4.655815 8.151097 2.204628 6.660954 1.077679 2.245058 5.266864 4.932969 9.314306 7.166783 8.027416 9.012150 7.564176 5.199282 4.066857 4.158036 9.068327 2.764937 7.361160 7.256882 0.000000 7.238662 6.294032 5.281810 3.149707 2.086444 5.581638 4.462008 6.678958 5.172562 6.150251 7.325839 6.015212 7.455626 4.307739 7.035759 3.268594 7.307825 2.251874 1.079887 4.526530 5.140380 8.261603 6.096669 7.889875 8.348135 6.988928 4.952209 4.344458 3.328704 7.802607 4.323951 7.654867 8.154492 2.753324 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0252,2.6003,-1.588;.8005,2.3747,1.3115;-.017,.3039,.8379;2.2703,-.5366,.7116;2.5658,-1.7825,.2728;-1.0071,-.5449,.2215;1.1027,-.3196,1.5431;-2.1033,-.9502,1.0066;-.8504,-.9591,-1.1089;-.0729,1.6752,.8215;-3.0666,-1.7736,.4259;-1.8443,-1.7829,-1.6528;-2.2362,-.4936,2.4389;.3473,-.5879,-1.9435;-2.9387,-2.1854,-.8995;3.1285,.4032,.2274;-1.3021,2.3131,.1815;4.0362,-.2682,-.5647;3.6389,-1.623,-.4957;.7919,-1.2994,1.8977;1.3779,.3237,2.3775;-3.9207,-2.0922,1.0134;-1.7479,-2.1092,-2.6827;-2.2842,.5973,2.5149;-3.1401,-.9009,2.8938;-1.3828,-.8118,3.0446;.0555,-.4409,-2.9851;.8328,.3214,-1.5966;1.0896,-1.3897,-1.9047;-3.6957,-2.8228,-1.3424;3.0056,1.4437,.4817;-2.1986,1.7044,.2613;-1.4419,3.2877,.6406;4.8666,.1548,-1.106;4.0905,-2.4832,-.9671; 0.4402094 0.3063268 0.2600548 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= 522 RedAO= T EigKep= 1.16D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.21D-07 NBFU= 520 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= 541 541 541 541 541 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07330154279 -1243.07330154 1 1.238655857267e+03 -6.148365668558e+03 2.049925473058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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 4.7539 260.80 0.0043 0.000 68 74 -0.22742 69 74 0.22753 70 74 -0.25765 71 74 0.27169 72 74 0.36786 73 74 0.32237 -1242.89859830 2 Singlet-A 5.0602 245.02 0.0010 0.000 71 74 -0.18244 72 74 0.50112 73 74 -0.44000 3 Singlet-A 5.1296 241.70 0.0045 0.000 70 76 -0.22788 71 74 0.12919 71 75 0.32887 71 76 0.10919 72 75 -0.30390 72 76 0.28885 73 74 -0.19413 73 75 0.24793 73 76 0.11997 4 Singlet-A 5.1587 240.34 0.0015 0.000 71 74 0.53549 71 75 -0.10655 72 74 -0.18044 73 74 -0.36318 5 Singlet-A 5.3212 233.00 0.0148 0.000 68 74 0.21032 69 74 -0.20880 70 74 0.47322 71 74 0.28470 72 74 0.25920 73 74 0.16706 6 Singlet-A 5.4715 226.60 0.0052 0.000 68 74 -0.25122 69 74 0.32719 70 74 0.32178 72 75 0.25684 73 75 0.35646 7 Singlet-A 5.4813 226.19 0.0215 0.000 68 74 0.19446 69 74 -0.26327 70 74 -0.30189 70 75 0.10456 72 75 0.27983 73 75 0.41219 73 76 -0.12497 8 Singlet-A 5.5474 223.50 0.0112 0.000 70 75 0.10962 71 75 0.49949 72 75 0.34299 73 75 -0.31767 9 Singlet-A 5.6987 217.57 0.0033 0.000 69 75 -0.12934 70 75 0.32935 71 76 -0.11741 72 76 -0.19393 73 76 0.55623 10 Singlet-A 5.7380 216.08 0.0045 0.000 69 75 -0.24938 70 75 0.38434 70 76 -0.14624 71 76 0.26462 72 75 -0.15575 72 76 -0.20520 73 76 -0.32618 PT22362S 2024-09-13T19:59:56.000 -101.55339 -19.11498 -14.39491 -14.37044 -14.33350 -10.30136 -10.26370 -10.24965 -10.22657 -10.20789 -10.20431 -10.20087 -10.19328 -10.18925 -10.18840 -10.18647 -10.18361 -10.17040 -10.16551 -9.46772 -7.23271 -7.22233 -7.22206 -1.07310 -1.05718 -0.97184 -0.87673 -0.86936 -0.84339 -0.80274 -0.79200 -0.77310 -0.73914 -0.71761 -0.69531 -0.69323 -0.63772 -0.61005 -0.59987 -0.59310 -0.56430 -0.54683 -0.53263 -0.52229 -0.49991 -0.48936 -0.47018 -0.46102 -0.45677 -0.44564 -0.44422 -0.44235 -0.43811 -0.42716 -0.42262 -0.42102 -0.41590 -0.41135 -0.40357 -0.39347 -0.38664 -0.36496 -0.36276 -0.36197 -0.32342 -0.31209 -0.30201 -0.29116 -0.28429 -0.26935 -0.26046 -0.25696 -0.25594 -0.04592 -0.03389 -0.02664 -0.00917 -0.00407 0.00484 0.01082 0.01193 0.02428 0.02705 0.02961 0.03277 0.04131 0.04277 0.04588 0.04692 0.05345 0.05640 0.06274 0.06626 0.07049 0.07338 0.07780 0.07887 0.08425 0.09123 0.09482 0.09759 0.10122 0.10603 0.10956 0.11305 0.11670 0.11949 0.12401 0.12706 0.12934 0.13562 0.13748 0.13861 0.14383 0.14985 0.15293 0.15607 0.15958 0.16122 0.16567 0.16695 0.16960 0.17407 0.17668 0.17819 0.18407 0.18520 0.18996 0.19294 0.19380 0.19788 0.20092 0.20371 0.20518 0.20540 0.21225 0.21331 0.21577 0.22077 0.22439 0.22644 0.23039 0.23567 0.23853 0.24052 0.24553 0.24696 0.25306 0.25527 0.25675 0.25972 0.26461 0.26735 0.27443 0.27777 0.28250 0.28572 0.28838 0.29160 0.29725 0.30069 0.30289 0.30932 0.31672 0.32218 0.32364 0.33251 0.33621 0.33941 0.34703 0.35585 0.35883 0.35998 0.36807 0.37510 0.38142 0.38813 0.39095 0.39991 0.40737 0.40830 0.41575 0.42586 0.43007 0.44570 0.44589 0.44877 0.46762 0.47378 0.47964 0.49051 0.49801 0.50276 0.51607 0.52275 0.52624 0.53353 0.54004 0.54786 0.55676 0.56078 0.56565 0.57278 0.57871 0.58625 0.59403 0.60053 0.60638 0.61640 0.62177 0.62657 0.63517 0.63832 0.64675 0.65528 0.66075 0.67102 0.67278 0.67622 0.68359 0.68804 0.69225 0.69736 0.70477 0.70817 0.71148 0.72444 0.72978 0.73146 0.73301 0.73771 0.74409 0.74926 0.75704 0.75859 0.76502 0.77990 0.78682 0.79252 0.80130 0.81044 0.82063 0.82423 0.83491 0.84041 0.84923 0.85666 0.86394 0.87697 0.88384 0.89272 0.89846 0.90510 0.91429 0.92213 0.92378 0.93481 0.94017 0.95598 0.96693 0.98186 0.98598 1.00133 1.00275 1.01050 1.01748 1.02372 1.03772 1.03900 1.05153 1.06203 1.06842 1.08111 1.08854 1.10080 1.11132 1.12570 1.13139 1.13308 1.14034 1.17365 1.20049 1.21916 1.22960 1.23134 1.24627 1.25531 1.26907 1.27846 1.30032 1.30464 1.30732 1.34233 1.35113 1.36332 1.36734 1.39568 1.40207 1.40724 1.41894 1.43655 1.46749 1.47220 1.49072 1.49983 1.50680 1.51144 1.51879 1.52235 1.54421 1.55237 1.55825 1.56095 1.56560 1.56994 1.58002 1.59435 1.59922 1.60983 1.61559 1.62406 1.63501 1.64198 1.66449 1.66651 1.68068 1.68231 1.69315 1.70389 1.70582 1.71943 1.73008 1.73278 1.75166 1.76121 1.76320 1.77799 1.78559 1.78970 1.80787 1.81397 1.82247 1.82746 1.83438 1.83967 1.85727 1.86483 1.88253 1.89382 1.90075 1.90386 1.90869 1.92120 1.93849 1.94133 1.95344 1.96313 1.98755 1.99559 2.00249 2.01440 2.03744 2.05017 2.05970 2.06894 2.07515 2.09995 2.11547 2.13303 2.16214 2.17267 2.18934 2.19471 2.20428 2.21963 2.22690 2.24422 2.26765 2.27341 2.29086 2.30108 2.30585 2.35020 2.35530 2.38121 2.38729 2.40387 2.41479 2.41614 2.44341 2.44929 2.46674 2.46878 2.48663 2.49608 2.50971 2.51733 2.52705 2.54240 2.54978 2.55961 2.57494 2.60045 2.61098 2.61608 2.62517 2.63142 2.63562 2.66355 2.67298 2.67952 2.69038 2.69653 2.70669 2.71044 2.73265 2.73326 2.74616 2.74641 2.76331 2.77282 2.77760 2.78797 2.79828 2.80734 2.81843 2.82898 2.83406 2.83799 2.85225 2.86582 2.86925 2.88989 2.89525 2.92978 2.93487 2.94120 2.98619 2.99660 3.01645 3.03694 3.05080 3.05491 3.07472 3.08838 3.09619 3.15018 3.16838 3.18065 3.21343 3.23743 3.25020 3.26872 3.31767 3.33391 3.36980 3.40809 3.41610 3.44624 3.46945 3.48917 3.56120 3.58934 3.60376 3.66640 3.68259 3.70194 3.71480 3.77356 3.79858 3.81694 3.82908 3.83408 3.84509 3.87532 3.91026 3.93314 4.01644 4.03254 4.08485 4.09971 4.11021 4.12669 4.14950 4.17607 4.25013 4.32771 4.35709 4.62625 4.83577 4.84687 5.00919 5.05780 5.12470 5.24913 5.43408 5.79772 9.81944 23.61601 23.80994 23.81847 23.86508 23.91332 23.92435 23.94188 23.98679 24.00102 24.00476 24.08169 24.09537 24.17852 24.18202 25.97638 26.12965 26.55304 35.52971 35.56702 35.60106 50.03091 215.82192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 0.074991 -0.291499 0.313927 0.212255 -0.171762 -0.876818 -0.100188 0.009731 0.333884 0.141191 -0.116046 0.244144 -0.427252 -0.671298 -0.222192 -0.147836 -0.607133 -0.116284 -0.218390 0.194101 0.197039 0.117812 0.124504 0.154874 0.151860 0.159115 0.156839 0.162490 0.198413 0.128497 0.169933 0.229302 0.236435 0.126133 0.129227 -0.00000 -2.4362 -1.2966 0.6372 2.8324 -113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541 6.1694 -10.3113 4.1420 2.3667 -7.9209 2.8541 1.4825 10.7202 1.6088 -20.9302 -2.4712 -8.7551 -5.1241 -12.1000 -10.1290 -5.9879 -3306.6496 -2033.7982 -1248.6190 61.1096 -118.1068 -30.0258 22.1474 15.5526 -13.7663 -839.8768 -772.8152 -549.1001 38.6425 -34.7017 9.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-09-13T00:00:00.000 0 Electronic spectrum metazachlor CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0733015 RMSD=7.367e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 1.5498308751 -1.6609577507 -2.2440500813 0 -0.1344584763 -2.7823065768 0.5302997004 0 0.1083583519 -0.5275483885 0.7245433483 0 -2.3205357306 -0.3018281597 0.7827653823 0 -2.9424802521 0.899125105 0.7278251337 0 0.8207670943 0.6897875105 0.4224077531 0 -1.098160833 -0.4500236605 1.5479749526 0 1.8143565683 1.1096144997 1.3272750818 0 0.5016343168 1.4262559538 -0.7273162813 0 0.5091212243 -1.7697843241 0.300213739 0 2.5090445308 2.286071671 1.0506792624 0 1.2275452636 2.5999124253 -0.9678522461 0 2.1261189881 0.2977635885 2.5607243055 0 -0.601006879 1.0265248638 -1.6725544992 0 2.2184654059 3.0261414213 -0.0940925169 0 -2.9345332755 -1.2419398818 0.0124041857 0 1.8281848726 -1.8519477865 -0.4618683245 0 -4.0191472469 -0.6209781218 -0.5709277412 0 -3.9752611733 0.7063624986 -0.08694234 0 -1.0294132716 0.425405183 2.1893562872 0 -1.1616217789 -1.3601429557 2.1423980479 0 3.2812795394 2.6229375446 1.7335379041 0 1.0029901882 3.1816228057 -1.8553226759 0 2.4524782294 -0.7160122513 2.3082680669 0 2.91773144 0.7684501482 3.1452774932 0 1.2495775485 0.1921623908 3.2064327707 0 -0.3309832885 1.2755841819 -2.700557471 0 -0.8233114317 -0.0372810449 -1.6293768501 0 -1.5195039972 1.5627068 -1.419239804 0 2.7674804573 3.9378417214 -0.3015132863 0 -2.5401480577 -2.2432423512 -0.0526102167 0 2.5438743899 -1.0863442429 -0.1749667598 0 2.2319075744 -2.8491703832 -0.3112822834 0 -4.7397602097 -1.0616337557 -1.2402053189 0 -4.6518079811 1.5223145208 -0.2934895984 Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5498,-1.661,-2.2441;-.1345,-2.7823,.5303;.1084,-.5275,.7245;-2.3205,-.3018,.7828;-2.9425,.8991,.7278;.8208,.6898,.4224;-1.0982,-.45,1.548;1.8144,1.1096,1.3273;.5016,1.4263,-.7273;.5091,-1.7698,.3002;2.509,2.2861,1.0507;1.2275,2.5999,-.9679;2.1261,.2978,2.5607;-.601,1.0265,-1.6726;2.2185,3.0261,-.0941;-2.9345,-1.2419,.0124;1.8282,-1.8519,-.4619;-4.0191,-.621,-.5709;-3.9753,.7064,-.0869;-1.0294,.4254,2.1894;-1.1616,-1.3601,2.1424;3.2813,2.6229,1.7335;1.003,3.1816,-1.8553;2.4525,-.716,2.3083;2.9177,.7684,3.1453;1.2496,.1922,3.2064;-.331,1.2756,-2.7006;-.8233,-.0373,-1.6294;-1.5195,1.5627,-1.4192;2.7675,3.9378,-.3015;-2.5401,-2.2432,-.0526;2.5439,-1.0863,-.175;2.2319,-2.8492,-.3113;-4.7398,-1.0616,-1.2402;-4.6518,1.5223,-.2935; oldchk=opt-b3lyp-pople.chk #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 metazachlor CONF8 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1007 A 893 A 893 1295 1007 73 73 1616.7552662422 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442295520 0.000000 3.433842 0.000000 3.489270 2.276099 0.000000 5.097900 3.315938 2.440054 0.000000 5.963801 4.634322 3.367941 1.353559 0.000000 3.628710 3.602712 1.442470 3.313751 3.781419 0.000000 4.780970 2.721016 1.462784 1.449727 2.427831 2.499671 0.000000 4.527738 4.424941 2.440086 4.402953 4.799077 1.407927 3.311184 0.000000 3.595843 4.438267 2.465748 3.637481 3.775875 1.402176 3.355104 2.458627 0.000000 2.751036 1.221612 1.372522 3.224083 4.384003 2.482247 2.425290 3.324069 3.357164 0.000000 5.230141 5.739979 3.712966 5.485786 5.634446 2.406892 4.554717 1.393968 2.816069 4.583979 0.000000 4.459547 5.750460 3.727974 4.906490 4.812184 2.397263 4.586982 2.798740 1.400812 4.606341 2.411474 0.000000 5.220589 4.326623 2.850273 4.826322 5.423270 2.535749 3.461333 1.509203 3.837142 3.464007 2.525913 4.307920 0.000000 3.489308 4.424639 2.943539 3.278704 3.355674 2.554154 3.577592 3.852254 1.506346 3.597714 4.321444 2.513117 5.088119 0.000000 5.199835 6.297951 4.213244 5.696209 5.642261 2.771080 5.077413 2.420055 2.430661 5.106686 1.393787 1.388182 3.807969 3.799925 0.000000 5.037528 3.237494 3.205727 1.361712 2.257443 4.242871 2.521383 5.459913 4.412902 3.495742 6.569431 5.748359 5.871527 3.664746 6.691880 0.000000 1.813872 2.387872 2.473744 4.600420 5.634094 2.873544 3.816852 3.460069 3.546381 1.525598 4.458091 4.520603 3.721033 3.956304 4.907477 4.824990 0.000000 5.907149 4.579831 4.327040 2.195364 2.270833 5.111711 3.612636 6.374001 4.965188 4.752248 7.327881 6.169236 6.958134 3.951143 7.241316 1.379223 5.976493 0.000000 6.386232 5.225281 4.342464 2.123901 1.329526 4.823028 3.505409 5.973466 4.579402 5.137205 6.770220 5.606311 6.663628 3.741960 6.613900 2.211078 6.353385 1.413507 0.000000 5.537193 3.720595 2.085263 2.043126 2.453632 2.571998 1.087415 3.049320 3.442788 3.279452 4.156844 4.448630 3.179873 3.931823 4.746228 3.338958 4.514554 4.201499 3.733429 0.000000 5.165597 2.382535 2.077589 2.076466 3.205739 3.330232 1.088891 3.952287 4.331940 2.520482 5.287771 5.573492 3.705791 4.534792 5.972133 2.773817 3.995375 4.009234 4.142097 1.791052 0.000000 6.096793 6.506283 4.583782 6.390505 6.535914 3.392676 5.353225 2.146406 3.900548 5.388440 1.084491 3.393503 2.724898 5.405751 2.152296 7.519036 5.191906 8.314432 7.723004 4.859937 5.980925 0.000000 4.888837 6.523300 4.605869 5.489969 5.239197 3.380903 5.402419 3.883357 2.145942 5.422792 3.393385 1.084627 5.392544 2.692705 2.145574 6.209702 5.287674 6.428943 5.834130 5.299701 6.426115 4.287499 0.000000 4.736169 3.758056 2.835243 5.027959 5.849106 2.862730 3.640856 2.168516 4.196412 2.986529 3.255340 4.819625 1.094525 5.311041 4.453068 5.879412 3.058390 7.083836 7.005428 3.666135 3.674797 3.487952 5.884561 0.000000 6.067786 5.363007 3.928377 5.845203 6.340602 3.437654 4.490372 2.153825 4.611639 4.509814 2.618691 4.809243 1.090825 5.971568 4.009945 6.935818 4.589673 7.991306 7.613439 4.075711 4.709331 2.358877 5.873299 1.766543 0.000000 5.764718 4.233758 2.824914 4.343259 4.921041 2.860473 2.945295 2.166086 4.190082 3.583800 3.258525 4.818963 1.093808 5.284443 4.456865 5.455754 4.239057 6.533690 6.197553 2.506521 3.058710 3.493694 5.883795 1.754552 1.765952 0.000000 3.516979 5.190716 3.895590 4.310462 4.326135 3.379733 4.649335 4.566559 2.147006 4.357140 4.812340 2.680508 5.888512 1.091665 4.044478 4.525103 4.410804 4.662062 4.520593 5.012172 5.575952 5.875798 2.475256 6.066502 6.707095 6.210033 0.000000 2.940400 3.560040 2.578626 2.851332 3.305168 2.727901 3.215815 4.124858 2.170515 2.915521 4.866751 3.405645 5.135011 1.087643 4.581928 2.933241 3.418556 3.416780 3.587046 3.852179 4.011322 5.935792 3.707799 5.166868 6.118981 5.266362 1.764491 0.000000 4.526935 4.959657 3.408065 2.994490 2.659904 3.103308 3.610122 4.343186 2.140649 4.263489 4.780477 2.970829 5.543533 1.093296 4.227301 3.452239 4.876828 3.425833 2.922171 3.815181 4.621298 5.840515 3.028867 5.904534 6.415194 5.562648 1.771100 1.757499 0.000000 6.050014 7.367059 5.297493 6.711063 6.549579 3.855335 6.133282 3.400039 3.409315 6.167597 2.150246 2.146034 4.674817 4.658565 1.084269 7.709841 5.867679 8.180082 7.480178 5.740910 7.034144 2.476771 2.469740 5.344955 4.684868 5.351619 4.737458 5.518932 5.026810 0.000000 4.676472 2.533321 3.249948 2.124893 3.262733 4.485984 2.803004 5.666343 4.813822 3.105912 6.872138 6.203977 5.921172 4.132295 7.100178 1.078134 4.404876 2.255623 3.280381 3.798738 2.738295 7.794809 6.725531 5.729965 7.006085 5.560088 4.926883 3.209359 4.170688 8.150992 0.000000 2.366307 3.247639 2.655769 5.019482 5.903999 2.545702 4.078952 2.758833 3.284660 2.198433 3.588399 3.993730 3.094233 4.073974 4.126133 5.483819 1.086588 6.591404 6.761706 4.543544 4.379024 4.236145 4.838746 2.512360 3.821525 3.839746 4.496901 3.814942 5.007667 5.030751 5.215426 0.000000 2.369107 2.512453 3.312450 5.330163 6.473311 3.879928 4.505785 4.304788 4.631004 2.122968 5.320005 5.579635 4.261784 4.989938 5.879340 5.420339 1.086334 6.641381 7.156891 5.254736 4.444524 5.935186 6.345452 3.385419 5.050281 4.752788 5.412083 4.356427 5.896212 6.808118 4.817320 1.795400 0.000000 6.397331 5.225343 5.258302 3.243819 3.308766 6.062279 4.627014 7.366323 5.824506 5.515897 8.306651 7.006414 7.964630 4.655815 8.151097 2.204628 6.660954 1.077679 2.245058 5.266864 4.932969 9.314306 7.166783 8.027416 9.012150 7.564176 5.199282 4.066857 4.158036 9.068327 2.764937 7.361160 7.256882 0.000000 7.238662 6.294032 5.281810 3.149707 2.086444 5.581638 4.462008 6.678958 5.172562 6.150251 7.325839 6.015212 7.455626 4.307739 7.035759 3.268594 7.307825 2.251874 1.079887 4.526530 5.140380 8.261603 6.096669 7.889875 8.348135 6.988928 4.952209 4.344458 3.328704 7.802607 4.323951 7.654867 8.154492 2.753324 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0252,2.6003,-1.588;.8005,2.3747,1.3115;-.017,.3039,.8379;2.2703,-.5366,.7116;2.5658,-1.7825,.2728;-1.0071,-.5449,.2215;1.1027,-.3196,1.5431;-2.1033,-.9502,1.0066;-.8504,-.9591,-1.1089;-.0729,1.6752,.8215;-3.0666,-1.7736,.4259;-1.8443,-1.7829,-1.6528;-2.2362,-.4936,2.4389;.3473,-.5879,-1.9435;-2.9387,-2.1854,-.8995;3.1285,.4032,.2274;-1.3021,2.3131,.1815;4.0362,-.2682,-.5647;3.6389,-1.623,-.4957;.7919,-1.2994,1.8977;1.3779,.3237,2.3775;-3.9207,-2.0922,1.0134;-1.7479,-2.1092,-2.6827;-2.2842,.5973,2.5149;-3.1401,-.9009,2.8938;-1.3828,-.8118,3.0446;.0555,-.4409,-2.9851;.8328,.3214,-1.5966;1.0896,-1.3897,-1.9047;-3.6957,-2.8228,-1.3424;3.0056,1.4437,.4817;-2.1986,1.7044,.2613;-1.4419,3.2877,.6406;4.8666,.1548,-1.106;4.0905,-2.4832,-.9671; 0.4402094 0.3063268 0.2600548 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= 893 RedAO= T EigKep= 1.60D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.29D-07 NBFU= 889 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= 1001 1001 1001 1001 1001 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07778028544 -1243.13130176029 -0.053521474852 -1243.13111802004 0.000183740251 -1243.13157525574 -0.000457235702 -1243.13160659940 -0.000031343664 -1243.13161460183 -0.000008002429 -1243.13161536709 -0.000000765261 -1243.13161540742 -0.000000040322 -1243.13161541617 -0.000000008755 -1243.13161541682 -0.000000000648 -1243.13161541690 -0.000000000080 -1243.13161542 11 1.238402812625e+03 -6.148446054670e+03 2.050200589938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413532197 LenY= 1412517141 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. PT22102.900S 2024-09-13T20:46:09.000 -101.55251 -19.11328 -14.39381 -14.36860 -14.33270 -10.29790 -10.26107 -10.24715 -10.22480 -10.20602 -10.20281 -10.19949 -10.19177 -10.18770 -10.18659 -10.18497 -10.18219 -10.16884 -10.16409 -9.46691 -7.23118 -7.22189 -7.22166 -1.06895 -1.05349 -0.96886 -0.87471 -0.86698 -0.84085 -0.80124 -0.78958 -0.77134 -0.73718 -0.71607 -0.69401 -0.69133 -0.63563 -0.60800 -0.59825 -0.59132 -0.56271 -0.54513 -0.53090 -0.52054 -0.49829 -0.48782 -0.46870 -0.45936 -0.45539 -0.44407 -0.44250 -0.44144 -0.43690 -0.42616 -0.42156 -0.41995 -0.41468 -0.40992 -0.40200 -0.39193 -0.38565 -0.36432 -0.36147 -0.36090 -0.32341 -0.31227 -0.30174 -0.29023 -0.28337 -0.26879 -0.26016 -0.25657 -0.25560 -0.04538 -0.03391 -0.02718 -0.00978 -0.00434 0.00436 0.00985 0.01093 0.02318 0.02595 0.02828 0.03128 0.04017 0.04132 0.04458 0.04575 0.05206 0.05473 0.06054 0.06461 0.06881 0.07142 0.07598 0.07715 0.08194 0.08936 0.09290 0.09551 0.09893 0.10394 0.10854 0.11097 0.11391 0.11796 0.12182 0.12449 0.12709 0.13307 0.13524 0.13623 0.14116 0.14766 0.15079 0.15235 0.15611 0.15789 0.16065 0.16201 0.16466 0.17081 0.17131 0.17419 0.17891 0.17997 0.18460 0.18765 0.18920 0.19002 0.19514 0.19696 0.19723 0.20139 0.20593 0.20733 0.21049 0.21427 0.21776 0.22052 0.22250 0.22701 0.22969 0.23123 0.23564 0.23799 0.24338 0.24765 0.25048 0.25178 0.25611 0.25746 0.26594 0.26954 0.27153 0.27527 0.27911 0.28134 0.28440 0.28778 0.29297 0.29469 0.30230 0.30327 0.31161 0.31246 0.32107 0.32259 0.32620 0.32848 0.33308 0.33581 0.34109 0.34543 0.34773 0.35067 0.35796 0.36271 0.36798 0.37385 0.37632 0.38034 0.38278 0.38934 0.39547 0.39775 0.40372 0.40450 0.40771 0.41139 0.42003 0.42453 0.42991 0.43151 0.43404 0.44023 0.44323 0.45384 0.45488 0.45779 0.46097 0.46377 0.47038 0.47637 0.47958 0.48462 0.48779 0.49257 0.49861 0.50402 0.50674 0.51697 0.51900 0.52187 0.53018 0.53142 0.53284 0.54104 0.54954 0.55441 0.55620 0.56024 0.56369 0.56785 0.57397 0.57570 0.57933 0.58416 0.58679 0.59010 0.59381 0.59634 0.60028 0.60373 0.60923 0.61293 0.61378 0.62009 0.62260 0.63345 0.63518 0.63940 0.64148 0.64424 0.64853 0.65233 0.65819 0.66333 0.66950 0.67357 0.67876 0.68436 0.69169 0.69574 0.69779 0.70198 0.70528 0.71903 0.72240 0.72558 0.73148 0.73425 0.73808 0.74563 0.74847 0.76011 0.76141 0.76768 0.77004 0.77338 0.77903 0.78465 0.78795 0.79415 0.79856 0.80848 0.81376 0.81717 0.82626 0.82914 0.83744 0.84400 0.84825 0.85567 0.86547 0.87948 0.88207 0.88781 0.89685 0.90282 0.90762 0.91467 0.92821 0.93245 0.93918 0.94498 0.94869 0.95870 0.97005 0.97787 0.98471 0.98981 0.99435 1.00066 1.01166 1.01397 1.01913 1.02991 1.03728 1.03934 1.04278 1.04692 1.05074 1.05242 1.06157 1.06979 1.08109 1.08609 1.09206 1.09795 1.10098 1.10627 1.11150 1.12175 1.12562 1.12999 1.13310 1.14303 1.14520 1.15185 1.15421 1.15713 1.16335 1.16707 1.17195 1.17517 1.17759 1.18841 1.19513 1.19791 1.20118 1.20733 1.21817 1.22202 1.22753 1.23220 1.23376 1.23970 1.24292 1.24548 1.24831 1.25472 1.25850 1.26385 1.27104 1.27566 1.27804 1.28216 1.28959 1.29690 1.30312 1.30449 1.30914 1.31329 1.31842 1.32452 1.32918 1.33766 1.34677 1.35104 1.36252 1.36637 1.37222 1.37903 1.38248 1.38642 1.38899 1.39902 1.40229 1.40700 1.41246 1.41980 1.43069 1.43437 1.43961 1.44541 1.44838 1.46116 1.46506 1.46744 1.47282 1.48040 1.48526 1.49173 1.49862 1.50213 1.50937 1.51175 1.51928 1.53074 1.53870 1.54387 1.54994 1.55596 1.55717 1.57169 1.58950 1.59583 1.60262 1.61017 1.62331 1.63721 1.65810 1.67050 1.68059 1.68151 1.69051 1.69832 1.70981 1.71249 1.72680 1.73411 1.73732 1.75135 1.76252 1.77196 1.78542 1.78963 1.79385 1.80692 1.82571 1.83502 1.84289 1.84671 1.85720 1.86286 1.87646 1.88785 1.89369 1.90819 1.92200 1.94122 1.95117 1.96321 1.97232 1.97633 1.98937 1.99570 2.00912 2.01590 2.03141 2.03789 2.03933 2.06173 2.07950 2.08606 2.08979 2.09585 2.09930 2.11052 2.11307 2.11903 2.12486 2.12874 2.14033 2.15293 2.15942 2.17444 2.18125 2.18602 2.19263 2.20682 2.22467 2.23520 2.23801 2.25233 2.25765 2.27621 2.28608 2.30943 2.31258 2.32078 2.33976 2.34754 2.36633 2.36995 2.38378 2.40210 2.40635 2.43346 2.44739 2.44885 2.46054 2.46207 2.46907 2.47525 2.48785 2.50103 2.51574 2.53032 2.53855 2.54713 2.56813 2.57415 2.59744 2.61781 2.62425 2.63542 2.65975 2.68323 2.71569 2.72247 2.72883 2.74334 2.74738 2.75603 2.76873 2.77006 2.77765 2.79174 2.79801 2.80100 2.81883 2.82351 2.82932 2.83664 2.84166 2.86791 2.87620 2.88180 2.88825 2.89016 2.89801 2.90846 2.91600 2.92173 2.92750 2.94480 2.94740 2.95503 2.95644 2.98653 2.99230 2.99812 3.00553 3.02750 3.03300 3.03686 3.04085 3.05211 3.05735 3.06177 3.06756 3.07408 3.08283 3.09677 3.10199 3.11564 3.11999 3.12510 3.14340 3.16106 3.16238 3.17623 3.19039 3.20041 3.20977 3.21643 3.22861 3.23728 3.24203 3.25155 3.26301 3.27936 3.28211 3.28608 3.29312 3.30330 3.30812 3.31705 3.32342 3.33208 3.33953 3.34869 3.34980 3.36466 3.36725 3.37871 3.38396 3.39583 3.41193 3.42768 3.42969 3.43581 3.44340 3.44729 3.46270 3.46340 3.47391 3.48326 3.48829 3.50420 3.51061 3.53271 3.54286 3.55330 3.56479 3.57397 3.59338 3.59942 3.60503 3.61355 3.62328 3.62510 3.63767 3.65152 3.66231 3.67250 3.69415 3.70243 3.70960 3.71374 3.72236 3.73807 3.75352 3.77292 3.78611 3.80313 3.81066 3.81557 3.83510 3.83898 3.85315 3.87986 3.88475 3.90491 3.90745 3.92555 3.95034 3.95863 3.96760 3.98306 3.99765 4.03083 4.04317 4.04791 4.05682 4.07511 4.09969 4.11857 4.12620 4.13255 4.14623 4.15554 4.16318 4.16531 4.17339 4.20268 4.21159 4.23035 4.23784 4.25019 4.26205 4.27571 4.28093 4.29495 4.30400 4.31011 4.32074 4.33772 4.34428 4.34725 4.35844 4.36352 4.37782 4.39000 4.39381 4.40052 4.41225 4.41645 4.42841 4.43571 4.44247 4.45322 4.46656 4.47077 4.48059 4.48415 4.49480 4.50899 4.51867 4.53470 4.53656 4.55238 4.56411 4.57449 4.58755 4.59030 4.60825 4.61917 4.64531 4.65850 4.66786 4.67529 4.68486 4.69987 4.70637 4.72572 4.74167 4.74706 4.76245 4.77807 4.79283 4.81692 4.84760 4.87863 4.89542 4.92595 4.93428 4.94168 4.95694 4.97880 5.01347 5.02676 5.03821 5.07505 5.12972 5.14089 5.15113 5.17704 5.18950 5.21576 5.23720 5.24740 5.24994 5.28077 5.31623 5.35291 5.39832 5.41071 5.42024 5.43442 5.45799 5.46848 5.58905 5.62406 5.66441 5.67285 5.70134 5.71588 5.73433 5.76312 5.77485 5.79398 5.82442 5.84000 5.85047 5.85324 5.86375 5.90155 5.91903 5.94843 5.96523 6.01783 6.10077 6.12190 6.18659 6.21872 6.28028 6.31786 6.46581 6.57655 6.63641 6.71022 6.92833 7.09894 7.12377 7.12959 7.13665 7.18211 7.19061 7.19842 7.22872 7.26484 7.27885 7.28997 7.31657 7.33193 7.34044 7.35103 7.35890 7.36091 7.38219 7.40408 7.41404 7.43826 7.44781 7.46072 7.47091 7.47922 7.50252 7.51908 7.53086 7.54953 7.55615 7.60486 7.61323 7.65419 7.67134 7.67221 7.67735 7.75524 7.75960 7.76597 7.80507 7.82653 7.84760 7.87010 7.90694 7.94991 7.97237 7.98680 7.99644 8.00931 8.06802 8.07243 8.08903 8.10811 8.12825 8.16149 8.17984 8.21475 8.24468 8.30463 8.32579 8.32858 8.36997 8.41389 8.41834 8.49061 8.49570 8.57502 8.60017 8.77664 9.37717 10.06773 10.21941 10.50596 10.53315 10.60580 10.64660 10.69974 10.77236 10.81133 10.93184 10.93363 11.04268 11.25686 11.38127 11.52835 12.20362 14.43402 14.47931 14.69339 14.84006 15.12068 24.17547 24.27487 24.41502 24.47437 24.49064 24.54908 24.96704 24.97296 25.15709 25.22908 25.36701 25.37659 25.50006 25.76496 26.22514 26.43474 28.12583 36.17081 36.18655 36.22951 50.47530 216.10629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 -0.427375 -0.780847 0.229778 -0.124395 -0.756482 0.028706 0.440476 0.122205 0.334601 0.890895 -0.362159 -0.376683 -0.635915 -0.583576 -0.276845 0.099080 -0.334378 -0.221797 0.042701 0.178471 0.186437 0.128230 0.129933 0.174415 0.131217 0.174822 0.134375 0.150589 0.206605 0.133724 0.204444 0.246817 0.183194 0.162288 0.166452 -0.00000 -2.3964 -1.2436 0.6224 2.7706 -113.0528 -128.9401 -114.9705 2.1679 -7.6782 2.6143 5.9350 -9.9523 4.0173 2.1679 -7.6782 2.6143 1.9718 11.8943 1.7916 -20.3882 -1.5343 -8.2508 -4.8178 -11.2413 -9.8863 -5.7339 -3308.3701 -2025.2060 -1249.7808 56.4836 -112.7665 -31.0321 20.0957 15.8489 -14.1913 -840.9899 -772.8761 -548.0928 37.0485 -33.8154 8.4794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-09-13T00:00:00.000 0 Single Point metazachlor CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1316154 RMSD=7.468e-09 Dipole=0.7985344,0.6184176,0.4100092 Quadrupole=3.4293423,-4.7553346,1.3259923,2.299901,6.9953382,-2.8711131 PG=C01 [X(C14H16Cl1N3O1)] 0 1.5498308751 -1.6609577507 -2.2440500813 0 -0.1344584763 -2.7823065768 0.5302997004 0 0.1083583519 -0.5275483885 0.7245433483 0 -2.3205357306 -0.3018281597 0.7827653823 0 -2.9424802521 0.899125105 0.7278251337 0 0.8207670943 0.6897875105 0.4224077531 0 -1.098160833 -0.4500236605 1.5479749526 0 1.8143565683 1.1096144997 1.3272750818 0 0.5016343168 1.4262559538 -0.7273162813 0 0.5091212243 -1.7697843241 0.300213739 0 2.5090445308 2.286071671 1.0506792624 0 1.2275452636 2.5999124253 -0.9678522461 0 2.1261189881 0.2977635885 2.5607243055 0 -0.601006879 1.0265248638 -1.6725544992 0 2.2184654059 3.0261414213 -0.0940925169 0 -2.9345332755 -1.2419398818 0.0124041857 0 1.8281848726 -1.8519477865 -0.4618683245 0 -4.0191472469 -0.6209781218 -0.5709277412 0 -3.9752611733 0.7063624986 -0.08694234 0 -1.0294132716 0.425405183 2.1893562872 0 -1.1616217789 -1.3601429557 2.1423980479 0 3.2812795394 2.6229375446 1.7335379041 0 1.0029901882 3.1816228057 -1.8553226759 0 2.4524782294 -0.7160122513 2.3082680669 0 2.91773144 0.7684501482 3.1452774932 0 1.2495775485 0.1921623908 3.2064327707 0 -0.3309832885 1.2755841819 -2.700557471 0 -0.8233114317 -0.0372810449 -1.6293768501 0 -1.5195039972 1.5627068 -1.419239804 0 2.7674804573 3.9378417214 -0.3015132863 0 -2.5401480577 -2.2432423512 -0.0526102167 0 2.5438743899 -1.0863442429 -0.1749667598 0 2.2319075744 -2.8491703832 -0.3112822834 0 -4.7397602097 -1.0616337557 -1.2402053189 0 -4.6518079811 1.5223145208 -0.2934895984