Gaussian 16 GINC-DEPAZ17 APULGAR Optimization bixlozone CONF14 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 71 71 468 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H13Cl2NO2)] C1[X(C12H13Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 261.0398999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8186,2.756,1.0754;-4.4459,-1.7397,-.1815;2.0834,.5589,-1.6595;2.5406,-.2362,1.658;1.878,.7268,-.2945;3.612,-.785,-.4902;3.4228,.06,-1.746;2.6347,-.0987,.4476;3.1663,-2.2353,-.687;5.0319,-.7281,.049;.6863,1.4177,.0862;-.5835,.6061,-.01;-1.7877,1.1454,.4359;-.6194,-.6862,-.5194;-2.9802,.4426,.3932;-1.7959,-1.4168,-.5775;-2.9681,-.8437,-.1184;4.1243,.9012,-1.7647;3.5034,-.4982,-2.6772;3.1679,-2.7746,.2606;2.1664,-2.3091,-1.116;3.8559,-2.7422,-1.363;5.3543,.2974,.2331;5.1183,-1.2864,.981;5.7225,-1.1737,-.6681;.6089,2.3236,-.5183;.8379,1.752,1.1138;.2819,-1.1559,-.8866;-3.8955,.8906,.7543;-1.7882,-2.4208,-.9782; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500092/Gau-1729881.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500092/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bixlozone CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 13 17 5 7 8 8 11 7 8 9 10 18 19 20 21 22 23 24 25 12 26 27 13 14 15 16 28 17 29 17 30 1.7331 1.7293 1.3905 1.432 1.2218 1.3434 1.4292 1.5254 1.5185 1.53 1.5199 1.0955 1.0887 1.0902 1.0906 1.0906 1.0906 1.0899 1.0907 1.5101 1.0918 1.0912 1.3928 1.3895 1.3848 1.386 1.0806 1.3844 1.0812 1.3832 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 8 7 7 7 8 8 9 3 3 3 6 6 18 4 4 5 6 6 6 20 20 21 6 6 6 23 23 24 5 5 5 12 12 26 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 11 11 8 9 10 9 10 10 6 18 19 18 19 19 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 15 16 16 103.8545 112.6411 116.2988 128.2792 100.2682 112.5276 112.7825 108.6849 111.4219 110.6854 105.031 109.4222 107.4306 111.099 114.2645 109.3699 124.9649 127.6305 107.398 110.8999 112.4475 109.6372 108.0427 107.9371 107.721 111.7943 110.9947 110.0551 108.2926 107.9379 107.6202 115.1116 108.2226 106.4529 110.5478 109.9692 106.0815 119.9001 123.0214 117.0756 119.5632 117.8848 122.552 121.8366 120.4737 117.6897 118.3917 120.5581 121.0499 119.1485 119.9342 120.9173 119.1742 119.8315 120.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 11 11 3 3 3 8 8 8 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 5 5 26 26 27 27 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 13 13 29 29 14 14 30 30 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 11 6 18 19 4 6 4 6 12 26 27 12 26 27 3 18 19 3 18 19 3 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 2 16 2 16 2 15 2 15 -26.8103 170.4721 33.154 -86.1803 155.1795 -172.3654 8.5114 -12.1981 168.6787 76.3665 -47.8548 -161.5146 -83.1901 152.5886 38.9287 -27.4882 90.7189 -144.9568 87.828 -153.965 -29.6407 -146.087 -27.8799 96.4443 -167.0681 12.0247 74.7487 -106.1586 -47.4763 131.6164 -171.2995 -50.203 69.6045 -61.1794 59.9172 179.7247 61.4916 -177.4119 -57.6044 55.1665 176.1984 -64.7725 -56.7016 64.3303 -176.6405 -177.7651 -56.7332 62.2959 174.9464 -4.4109 -62.0636 118.5792 54.741 -124.6163 0.9459 -178.9562 -179.6593 0.4385 178.9896 -1.0181 -0.3846 179.6077 179.8597 -0.3107 -0.2366 179.593 0.1355 -179.8821 -179.857 0.1253 -179.9907 -0.0341 0.1806 -179.8628 -179.9609 0.0828 0.0569 -179.8994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 485 A 468 A 750 485 1440.1370649051 30 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= 468 RedAO= T EigKep= 1.71D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.65D-07 NBFU= 466 Berny optimization. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00384 0.00456 0.00683 0.01391 0.01489 0.01556 0.02092 0.02248 0.02281 0.02291 0.02294 0.02302 0.02313 0.02402 0.02583 0.03491 0.04197 0.04991 0.05266 0.05513 0.05625 0.05744 0.05792 0.05889 0.06044 0.06822 0.07965 0.10329 0.10571 0.11248 0.12693 0.13752 0.15147 0.15977 0.16000 0.16000 0.16010 0.16033 0.16052 0.16105 0.16136 0.18519 0.20136 0.22392 0.23211 0.23837 0.24418 0.24865 0.25002 0.25439 0.26415 0.27728 0.28898 0.29628 0.29970 0.30476 0.31544 0.32403 0.34190 0.34531 0.34632 0.34660 0.34740 0.34746 0.34771 0.34811 0.34945 0.35002 0.35297 0.35869 0.35889 0.36564 0.39898 0.42228 0.43638 0.44810 0.47853 0.48286 0.49030 0.51123 0.51787 0.59937 0.93882 -4.11721968e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.33825 3.33165 2.68242 2.75266 2.33299 2.54971 2.72130 2.89868 2.89245 2.90847 2.88867 2.06759 2.05696 2.06441 2.06426 2.06551 2.06533 2.06418 2.06585 2.86709 2.06318 2.06446 2.64234 2.63745 2.62789 2.63032 2.04346 2.62603 2.04340 2.62468 2.04467 1.80411 1.96375 2.02059 2.25524 1.75571 1.95574 1.96981 1.89424 1.93925 1.94020 1.83343 1.89206 1.85905 1.94551 1.99509 1.93129 2.17722 2.22405 1.88184 1.93024 1.94694 1.90575 1.89626 1.89439 1.88911 1.94188 1.92552 1.91612 1.89563 1.89413 1.88946 2.00600 1.87995 1.85049 1.92824 1.92169 1.87132 2.10143 2.13641 2.04527 2.09127 2.05174 2.14016 2.12671 2.08521 2.07126 2.05963 2.10830 2.11525 2.07319 2.10262 2.10738 2.07464 2.08713 2.12142 -0.45780 2.96714 0.57210 -1.50953 2.69487 -3.01237 0.14147 -0.20174 2.95211 1.26883 -0.88859 -2.88739 -1.53292 2.59284 0.59404 -0.48139 1.56413 -2.51277 1.52799 -2.70968 -0.50339 -2.54887 -0.50336 1.70293 -2.91322 0.21570 1.31485 -1.83942 -0.82356 2.30536 -2.95108 -0.83852 1.24869 -1.02801 1.08456 -3.11142 1.10982 -3.06080 -0.97359 0.98206 3.08726 -1.11499 -0.97493 1.13026 -3.07199 -3.08653 -0.98133 1.09960 -3.08434 0.07164 -0.95279 2.20319 1.11093 -2.01627 0.00699 -3.12758 3.13493 0.00036 3.12889 -0.01492 0.00124 3.14062 -3.13632 0.00324 -0.00160 3.13796 -0.00153 3.13998 -3.14093 0.00058 -3.14082 0.00130 0.00281 -3.13825 -3.14085 0.00021 0.00083 -3.14130 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00008 0.00011 0.00016 -0.00001 0.00005 0.00002 -0.00008 -0.00017 -0.00001 0.00009 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00005 -0.00013 -0.00012 -0.00036 0.00012 0.00014 -0.00012 0.00004 0.00005 -0.00018 0.00004 -0.00009 -0.00005 0.00005 0.00012 -0.00008 -0.00003 -0.00007 0.00010 -0.00005 0.00018 -0.00000 -0.00008 -0.00003 -0.00002 0.00002 0.00007 -0.00004 -0.00000 -0.00004 -0.00001 0.00026 -0.00010 0.00006 -0.00000 -0.00001 -0.00024 -0.00006 0.00013 -0.00006 -0.00005 -0.00004 0.00009 0.00000 0.00007 -0.00007 -0.00007 0.00001 0.00006 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00041 0.00157 -0.00010 -0.00013 0.00003 0.00061 0.00078 -0.00165 -0.00148 0.00179 0.00169 0.00199 0.00411 0.00402 0.00431 0.00049 0.00044 0.00046 0.00065 0.00060 0.00063 0.00042 0.00037 0.00040 -0.00058 -0.00075 -0.00080 -0.00097 -0.00064 -0.00080 -0.00057 -0.00058 -0.00050 -0.00034 -0.00035 -0.00027 -0.00037 -0.00038 -0.00029 0.00046 0.00052 0.00052 0.00036 0.00042 0.00042 0.00040 0.00046 0.00046 -0.00526 -0.00581 -0.00520 -0.00575 -0.00551 -0.00606 -0.00035 -0.00046 0.00017 0.00006 0.00043 0.00030 -0.00010 -0.00023 -0.00012 -0.00017 -0.00001 -0.00005 0.00011 0.00003 0.00023 0.00015 0.00005 0.00001 0.00009 0.00005 -0.00009 -0.00006 -0.00002 0.00002 -0.00004 -0.00002 -0.00013 -0.00012 0.00005 -0.00018 -0.00006 0.00003 0.00016 0.00002 -0.00012 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00005 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00020 0.00014 0.00053 -0.00015 -0.00021 0.00019 -0.00010 0.00005 0.00018 -0.00009 0.00007 0.00006 -0.00003 -0.00007 0.00006 0.00007 0.00005 -0.00011 0.00007 -0.00020 0.00003 0.00008 0.00002 0.00001 -0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00001 -0.00032 0.00008 0.00002 0.00000 0.00002 0.00024 0.00009 -0.00015 0.00005 0.00003 0.00002 -0.00005 -0.00002 -0.00004 0.00006 0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00066 -0.00217 0.00013 0.00018 0.00003 -0.00095 -0.00121 0.00226 0.00201 -0.00105 -0.00089 -0.00121 -0.00435 -0.00420 -0.00452 -0.00076 -0.00074 -0.00073 -0.00103 -0.00102 -0.00101 -0.00081 -0.00079 -0.00079 0.00090 0.00117 0.00125 0.00152 0.00106 0.00132 0.00059 0.00060 0.00051 0.00025 0.00026 0.00018 0.00037 0.00037 0.00029 -0.00056 -0.00062 -0.00063 -0.00052 -0.00058 -0.00059 -0.00055 -0.00061 -0.00062 0.00505 0.00554 0.00492 0.00542 0.00523 0.00573 0.00034 0.00041 -0.00013 -0.00006 -0.00037 -0.00017 0.00011 0.00031 0.00008 0.00012 0.00001 0.00005 -0.00011 -0.00002 -0.00031 -0.00022 -0.00002 -0.00001 -0.00006 -0.00004 0.00007 0.00005 -0.00002 -0.00003 0.00003 0.00006 -0.00003 0.00004 0.00004 -0.00013 -0.00005 -0.00005 -0.00001 0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00007 0.00002 0.00017 -0.00003 -0.00008 0.00006 -0.00006 0.00009 0.00000 -0.00005 -0.00002 0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00006 -0.00002 0.00008 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00025 -0.00059 0.00003 0.00004 0.00006 -0.00033 -0.00043 0.00062 0.00052 0.00075 0.00080 0.00078 -0.00024 -0.00018 -0.00021 -0.00026 -0.00031 -0.00027 -0.00038 -0.00042 -0.00038 -0.00038 -0.00043 -0.00039 0.00032 0.00042 0.00045 0.00055 0.00042 0.00052 0.00003 0.00002 0.00002 -0.00008 -0.00009 -0.00009 0.00000 -0.00000 -0.00001 -0.00010 -0.00010 -0.00011 -0.00016 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 -0.00021 -0.00026 -0.00028 -0.00033 -0.00028 -0.00033 -0.00001 -0.00005 0.00004 -0.00000 0.00005 0.00013 0.00000 0.00008 -0.00004 -0.00005 -0.00000 -0.00000 -0.00000 0.00001 -0.00008 -0.00007 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 3.33828 3.33171 2.68239 2.75271 2.33303 2.54958 2.72126 2.89863 2.89243 2.90849 2.88863 2.06760 2.05696 2.06441 2.06427 2.06551 2.06533 2.06418 2.06585 2.86709 2.06319 2.06446 2.64233 2.63746 2.62790 2.63034 2.04347 2.62603 2.04339 2.62467 2.04467 1.80409 1.96381 2.02061 2.25541 1.75567 1.95566 1.96987 1.89418 1.93934 1.94020 1.83338 1.89204 1.85906 1.94552 1.99514 1.93127 2.17725 2.22402 1.88183 1.93026 1.94692 1.90577 1.89625 1.89437 1.88910 1.94190 1.92554 1.91614 1.89561 1.89412 1.88943 2.00595 1.87993 1.85057 1.92824 1.92170 1.87132 2.10145 2.13639 2.04526 2.09125 2.05172 2.14019 2.12670 2.08523 2.07125 2.05958 2.10832 2.11528 2.07319 2.10261 2.10739 2.07463 2.08710 2.12145 -0.45755 2.96655 0.57213 -1.50948 2.69493 -3.01270 0.14104 -0.20112 2.95263 1.26957 -0.88779 -2.88662 -1.53316 2.59266 0.59383 -0.48165 1.56382 -2.51304 1.52761 -2.71010 -0.50377 -2.54926 -0.50378 1.70254 -2.91290 0.21612 1.31530 -1.83887 -0.82314 2.30588 -2.95106 -0.83849 1.24871 -1.02809 1.08447 -3.11151 1.10982 -3.06080 -0.97360 0.98196 3.08716 -1.11510 -0.97509 1.13011 -3.07215 -3.08668 -0.98148 1.09944 -3.08455 0.07138 -0.95307 2.20286 1.11065 -2.01660 0.00698 -3.12763 3.13497 0.00036 3.12894 -0.01479 0.00125 3.14071 -3.13637 0.00320 -0.00160 3.13796 -0.00153 3.13999 -3.14101 0.00051 -3.14080 0.00131 0.00283 -3.13825 -3.14087 0.00021 0.00080 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.001577 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.106302e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 6 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 13 17 5 7 8 8 11 7 8 9 10 18 19 20 21 22 23 24 25 12 26 27 13 14 15 16 28 17 29 17 30 1.7665 1.763 1.4195 1.4566 1.2346 1.3492 1.4401 1.5339 1.5306 1.5391 1.5286 1.0941 1.0885 1.0924 1.0924 1.093 1.0929 1.0923 1.0932 1.5172 1.0918 1.0925 1.3983 1.3957 1.3906 1.3919 1.0814 1.3896 1.0813 1.3889 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 8 7 7 7 8 8 9 3 3 3 6 6 18 4 4 5 6 6 6 20 20 21 6 6 6 23 23 24 5 5 5 12 12 26 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 11 11 8 9 10 9 10 10 6 18 19 18 19 19 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 15 16 16 103.3677 112.5144 115.7714 129.2159 100.5945 112.0554 112.8618 108.5318 111.1106 111.1651 105.048 108.4068 106.516 111.4693 114.3104 110.6546 124.7455 127.4286 107.8217 110.5944 111.5513 109.1914 108.6475 108.5403 108.2382 111.2616 110.3244 109.7854 108.6116 108.5257 108.2579 114.9356 107.7134 106.0251 110.4799 110.1046 107.2189 120.4028 122.4072 117.1851 119.821 117.5559 122.622 121.8517 119.4736 118.6745 118.0081 120.7967 121.1951 118.7848 120.4713 120.7439 118.868 119.5837 121.5483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 11 11 3 3 3 8 8 8 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 5 5 26 26 27 27 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 13 13 29 29 14 14 30 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 11 6 18 19 4 6 4 6 12 26 27 12 26 27 3 18 19 3 18 19 3 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 2 16 2 16 2 15 2 -26.2299 170.0046 32.7791 -86.4894 154.4044 -172.5961 8.1058 -11.5587 169.1432 72.6984 -50.9126 -165.4355 -87.83 148.559 34.0361 -27.5815 89.6179 -143.9708 87.5473 -155.2533 -28.842 -146.0398 -28.8404 97.5709 -166.9152 12.3585 75.3352 -105.391 -47.1864 132.0874 -169.0846 -48.0434 71.5447 -58.9007 62.1405 -178.2714 63.5878 -175.371 -55.7829 56.2681 176.8868 -63.8843 -55.8594 64.7593 -176.0118 -176.8449 -56.2262 63.0027 -176.7195 4.1049 -54.591 126.2334 63.6518 -115.5238 0.4007 -179.197 179.6182 0.0205 179.272 -0.8548 0.0713 179.9445 -179.6982 0.1858 -0.0919 179.7921 -0.0877 179.9075 -179.962 0.0333 -179.9557 0.0747 0.1608 -179.8088 -179.9573 0.0121 0.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0344665883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8186,2.756,1.0754;-4.4459,-1.7397,-.1815;2.0834,.5589,-1.6595;2.5406,-.2362,1.658;1.878,.7268,-.2946;3.612,-.785,-.4902;3.4228,.06,-1.746;2.6347,-.0987,.4476;3.1663,-2.2353,-.687;5.0319,-.7281,.049;.6863,1.4177,.0862;-.5835,.6061,-.01;-1.7877,1.1454,.4359;-.6194,-.6862,-.5194;-2.9802,.4426,.3932;-1.7959,-1.4168,-.5775;-2.9681,-.8437,-.1184;4.1243,.9012,-1.7647;3.5034,-.4982,-2.6772;3.1679,-2.7746,.2606;2.1664,-2.3092,-1.116;3.8559,-2.7422,-1.363;5.3543,.2973,.2331;5.1183,-1.2864,.981;5.7225,-1.1737,-.6681;.6089,2.3236,-.5183;.8379,1.752,1.1138;.2819,-1.1558,-.8866;-3.8955,.8906,.7543;-1.7882,-2.4208,-.9782; 0.000000 5.356614 0.000000 5.247092 7.078051 0.000000 5.319280 7.379387 3.441960 0.000000 4.433870 6.788820 1.390493 2.275688 0.000000 6.669400 8.120139 2.347367 2.462500 2.308787 0.000000 6.534559 8.222068 1.431956 3.528869 2.222059 1.525354 0.000000 5.326794 7.295437 2.275197 1.221761 1.343436 1.518469 2.336280 0.000000 7.271060 7.645053 3.150653 3.144345 3.253922 1.530015 2.540857 2.476950 0.000000 7.753781 9.534402 3.642712 3.006216 3.490221 1.519881 2.536186 2.510304 2.508754 0.000000 3.007324 6.031587 2.395170 2.940069 1.429153 3.707253 3.562103 2.495220 4.482502 4.846621 0.000000 2.706583 4.522142 3.136109 3.640321 2.480875 4.446148 4.400252 3.326128 4.753236 5.772041 1.510120 0.000000 1.733112 3.971248 4.440750 4.704987 3.761212 5.808764 5.752266 4.594123 6.101912 7.082889 2.513440 1.392820 0.000000 3.978712 3.983145 3.186740 3.863909 2.878309 4.232739 4.289644 3.445293 4.093895 5.680031 2.549184 1.389547 2.373317 0.000000 2.677022 2.690876 5.465035 5.704369 4.914886 6.763489 6.761707 5.641194 6.791011 8.104487 3.806357 2.435852 1.384834 2.771323 0.000000 4.488236 2.698806 4.485819 5.019581 4.262926 5.445387 5.548048 4.734795 5.030457 6.890960 3.825694 2.425636 2.755354 1.386011 2.408743 0.000000 3.962885 1.729271 5.464445 5.819889 5.097358 6.590941 6.656575 5.680449 6.315986 8.002642 4.302443 2.792875 2.378536 2.387891 1.384373 1.383244 0.000000 6.842861 9.106542 2.072155 3.939100 2.690284 2.174817 1.095479 2.848356 3.452114 2.601471 3.938615 5.032871 6.313088 5.155005 7.439161 6.467714 7.487217 0.000000 7.279815 8.423836 2.042022 4.448558 3.133637 2.208388 1.088734 3.267881 2.663156 3.133908 4.386734 5.003635 6.355289 4.657191 7.235313 5.773665 6.967654 1.782291 0.000000 7.491039 7.696455 3.996922 2.964768 3.772503 2.172493 3.482297 2.734946 1.090247 2.776293 4.874806 5.057188 6.321032 4.394713 6.940213 5.213889 6.443792 4.304431 3.731659 0.000000 6.807206 6.702249 2.920302 3.483148 3.158329 2.191928 2.754685 2.747825 1.090571 3.473907 4.186340 4.157401 5.475235 3.278862 6.028064 4.097098 5.431999 3.815821 2.739421 1.764797 0.000000 8.268940 8.445150 3.758620 4.139622 4.133708 2.156841 2.861226 3.428988 1.090623 2.726423 5.426889 5.722757 7.085238 4.996744 7.743345 5.858023 7.191730 3.675270 2.624282 1.763658 1.761496 0.000000 7.629210 10.018251 3.788096 3.198742 3.542244 2.174896 2.775578 2.756664 3.471068 1.090566 4.802809 5.950837 7.195103 6.100803 8.337326 7.397337 8.407688 2.422530 3.539591 3.770728 4.333202 3.745873 0.000000 8.029309 9.645241 4.425902 2.864563 4.022371 2.164460 3.481968 2.804186 2.737317 1.089889 5.268312 6.088885 7.341961 5.961004 8.301853 7.088855 8.172851 3.648623 4.075767 2.556985 3.762613 3.034388 1.767291 0.000000 8.680406 10.195686 4.150681 4.051378 4.304788 2.153292 2.823553 3.454674 2.767878 1.090716 5.713761 6.585293 7.937281 6.362358 8.914873 7.522803 8.714223 2.839343 3.068737 3.154555 3.759678 2.535151 1.763999 1.759889 0.000000 2.935886 6.494175 2.567214 3.875574 2.051953 4.322361 3.814336 3.302164 5.230000 5.403476 1.091844 2.151747 2.835916 3.250833 4.153369 4.447114 4.794490 3.991893 4.582798 5.757318 4.923990 6.076098 5.214345 5.967807 6.196962 0.000000 2.840085 6.464350 3.265886 2.673646 2.028905 4.087192 4.209875 2.664102 4.956155 4.987442 1.091159 2.143962 2.778721 3.276639 4.100189 4.454019 4.768861 4.450901 5.151754 5.162096 4.819781 5.953238 4.825980 5.250873 5.966093 1.744358 0.000000 4.854250 4.815586 2.604438 3.524535 2.538209 3.374076 3.475932 2.904037 3.086266 4.860122 2.780827 2.149808 3.365768 1.080640 3.851510 2.116788 3.354160 4.445984 3.743935 3.502148 2.221300 3.939156 5.393968 5.186114 5.444966 3.514141 3.573001 0.000000 2.810083 2.845487 6.456279 6.596238 5.870347 7.792295 7.778120 6.611865 7.856112 9.100370 4.660212 3.410954 2.146887 3.852455 1.081170 3.392050 2.151606 8.406174 8.273362 7.973009 7.105190 8.818437 9.283513 9.275779 9.939332 4.895187 4.824579 4.932678 0.000000 5.569284 2.856905 4.932710 5.519102 4.880145 5.663602 5.822215 5.194922 4.966534 7.101694 4.689352 3.398594 3.836363 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2.84688 2.85443 2.88500 2.88839 2.91039 2.91181 2.92293 2.93843 2.95935 2.97631 3.01210 3.02197 3.04730 3.06584 3.09235 3.11683 3.14567 3.17712 3.19519 3.21393 3.22594 3.23620 3.28684 3.35557 3.36645 3.38393 3.39232 3.47617 3.52792 3.56605 3.57996 3.63175 3.63849 3.73160 3.78310 3.79877 3.81120 3.82147 3.83381 3.83933 3.85323 3.87027 3.95310 4.03160 4.05422 4.08540 4.19377 4.22927 4.26173 4.33620 4.38339 4.59136 4.84359 5.00360 5.10036 5.13126 5.26414 5.46967 5.69967 5.84688 9.77741 9.81554 23.49097 23.83670 23.87541 23.88230 23.90535 23.92961 23.96002 23.98997 24.00020 24.06212 24.08858 24.17963 25.82609 25.85001 26.11996 26.22248 26.60035 26.69926 35.50929 49.93259 50.03784 215.76826 215.81426 1-A. 3.6542 -1.6937 -4.2151 5.8300 -103.9871 -110.0392 -126.5041 -8.2727 -11.6700 -1.2262 9.5230 3.4710 -12.9940 -8.2727 -11.6700 -1.2262 100.0446 -1.0822 -21.4447 19.4635 -1.5597 -33.7109 -10.4155 -3.9597 -6.0243 -3.3532 -5689.9320 -1613.6353 -544.1859 -142.8694 -136.5801 14.8563 5.6034 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5.221387 7.048540 0.000000 5.559963 7.571316 3.482545 0.000000 4.491138 6.830562 1.419477 2.289833 0.000000 6.781410 8.205488 2.373800 2.482718 2.329675 0.000000 6.561456 8.233471 1.456647 3.561313 2.256729 1.533915 0.000000 5.476430 7.412009 2.302635 1.234565 1.349249 1.530617 2.357756 0.000000 7.390571 7.731746 3.168935 3.168578 3.269965 1.539098 2.548475 2.491803 0.000000 7.895811 9.651188 3.678252 3.018592 3.515629 1.528617 2.551763 2.522867 2.530692 0.000000 3.052813 6.077288 2.422014 2.972791 1.440051 3.742243 3.603560 2.520140 4.514771 4.883932 0.000000 2.744535 4.560444 3.123106 3.739610 2.493569 4.497783 4.423015 3.387867 4.804946 5.835462 1.517196 0.000000 1.766528 4.007074 4.393782 4.888501 3.784698 5.882449 5.756135 4.699888 6.179436 7.182274 2.530665 1.398267 0.000000 4.023589 4.020187 3.193343 3.892702 2.876512 4.257468 4.315949 3.461894 4.114199 5.710768 2.553331 1.395678 2.384585 0.000000 2.706902 2.721218 5.409104 5.905970 4.939699 6.841845 6.757818 5.755352 6.875029 8.214126 3.827634 2.446519 1.390618 2.786464 0.000000 4.535931 2.730424 4.467206 5.095289 4.267672 5.479348 5.556989 4.776839 5.060956 6.939271 3.838024 2.436327 2.769723 1.391908 2.424852 0.000000 3.997850 1.763032 5.413273 5.968905 5.107287 6.646086 6.648090 5.761324 6.374809 8.083728 4.314328 2.797415 2.383243 2.393389 1.389635 1.388922 0.000000 6.839006 9.100729 2.079763 3.964362 2.710646 2.185981 1.094122 2.861745 3.467178 2.626817 3.961390 5.035604 6.293493 5.166615 7.412473 6.463551 7.460596 0.000000 7.265054 8.384006 2.051374 4.475959 3.159399 2.216405 1.088496 3.284011 2.663316 3.157765 4.418932 5.003955 6.319734 4.671044 7.183553 5.756387 6.916969 1.795021 0.000000 7.626709 7.798550 3.998425 2.960307 3.758813 2.178322 3.488368 2.725086 1.092438 2.812106 4.873139 5.088432 6.404517 4.374574 7.040144 5.223184 6.508311 4.322342 3.735275 0.000000 6.901211 6.777695 2.905177 3.526556 3.162984 2.190257 2.730205 2.765837 1.092359 3.487532 4.213785 4.202969 5.534821 3.308769 6.093732 4.132205 5.482010 3.794819 2.693862 1.774766 0.000000 8.379276 8.528895 3.794473 4.154407 4.162436 2.160907 2.877531 3.442992 1.093021 2.728874 5.471594 5.782163 7.159088 5.037699 7.821521 5.901651 7.251450 3.698697 2.645579 1.774111 1.770676 0.000000 7.745522 10.114338 3.816431 3.190928 3.554114 2.177799 2.791262 2.752367 3.488602 1.092925 4.822307 5.993566 7.271236 6.115538 8.422867 7.428909 8.466946 2.451580 3.569428 3.795768 4.338065 3.753660 0.000000 8.215352 9.794109 4.455506 2.866278 4.038161 2.165582 3.494003 2.808713 2.746736 1.092318 5.298810 6.158925 7.472308 5.980579 8.449568 7.139053 8.279492 3.674258 4.091664 2.583929 3.776167 3.017931 1.774730 0.000000 8.794838 10.292174 4.179467 4.068027 4.329769 2.159416 2.828241 3.468400 2.793142 1.093200 5.749946 6.640357 8.015375 6.395530 9.000677 7.566223 8.778670 2.855495 3.087469 3.206991 3.769345 2.542821 1.774489 1.771009 0.000000 2.876926 6.537055 2.597777 3.879963 2.054867 4.341036 3.847229 3.304804 5.260989 5.411957 1.091790 2.157084 2.804755 3.296478 4.139829 4.488821 4.804508 3.992460 4.619810 5.754060 4.955188 6.123024 5.197403 5.969542 6.207110 0.000000 3.008396 6.519521 3.301310 2.667895 2.033670 4.107893 4.256489 2.666180 4.957047 5.017873 1.092463 2.152865 2.858399 3.233565 4.169081 4.435361 4.789051 4.498325 5.186239 5.120227 4.816930 5.965767 4.851738 5.266276 5.997446 1.758306 0.000000 4.888365 4.863693 2.654746 3.429500 2.505395 3.352799 3.519725 2.835340 3.058203 4.833331 2.761840 2.145316 3.370806 1.081352 3.867731 2.133346 3.368366 4.474185 3.806929 3.394572 2.228183 3.959562 5.356454 5.119744 5.441191 3.565896 3.471403 0.000000 2.834053 2.868473 6.388730 6.831489 5.899651 7.879967 7.766467 6.743170 7.950544 9.226836 4.685259 3.422996 2.154728 3.867767 1.081323 3.407264 2.157997 8.369633 8.205623 8.095627 7.174887 8.901999 9.385246 9.452649 10.035857 4.869653 4.919400 4.949049 0.000000 5.617898 2.876409 4.935475 5.560788 4.887177 5.690337 5.843253 5.220552 4.984998 7.138215 4.705344 3.413676 3.851714 2.153034 3.404987 1.081992 2.153202 6.838512 5.883903 5.105505 3.991184 5.705989 7.761044 7.294308 7.658400 5.394760 5.322052 2.459516 4.302006 0.000000 C12H13Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2342,2.8814,.0432;-4.5087,-2.0328,.0749;1.9712,.2222,-1.5397;2.405,.4499,1.9082;1.7148,.763,-.2526;3.5737,-.6191,-.0037;3.3669,-.1873,-1.461;2.5186,.2405,.6968;3.2214,-2.1012,.2155;4.9758,-.3022,.5163;.4626,1.4583,-.1037;-.7645,.5665,-.073;-2.044,1.1257,-.0014;-.6777,-.8262,-.0971;-3.1987,.3522,.0456;-1.8107,-1.6336,-.0535;-3.0596,-1.0302,.0176;3.9941,.6719,-1.717;3.4961,-.9871,-2.188;3.1899,-2.335,1.2822;2.2547,-2.3534,-.2261;3.9856,-2.7254,-.2547;5.2063,.761,.4121;5.0602,-.5756,1.5705;5.7174,-.8752,-.0465;.3871,2.1842,-.9156;.54,2.0227,.8285;.2937,-1.2979,-.1531;-4.1738,.8159,.1042;-1.7175,-2.7114,-.0749; 0.6379698 0.2007299 0.1675370 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= 480 480 480 480 480 MxSgAt= 30 MxSgA2= 30. 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= 468 RedAO= T EigKep= 1.66D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.64D-07 NBFU= 466 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= 480 480 480 480 480 MxSgAt= 30 MxSgA2= 30. 1 1.43768714e+00 -6.66366316e-01 -1.65835268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 8 7 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 -0.001356520 0.013972989 0.005789464 -0.012926686 -0.007835101 -0.000518422 -0.008009247 0.002893129 -0.018007915 -0.001624131 -0.002327590 0.018934127 -0.002039399 0.003590655 0.011199759 0.003305442 -0.002648740 -0.000297606 0.011919683 -0.002769019 -0.006323948 0.002646723 0.000604535 -0.009085256 -0.002010784 -0.005049121 -0.001156844 0.005058736 0.000292786 0.001507278 -0.002932856 0.005226810 0.001916651 0.001574082 0.000203341 -0.000175711 -0.000054848 -0.005838018 -0.002594825 0.004035659 -0.003339924 -0.001736399 -0.004650322 0.002018841 0.001674944 0.001359691 -0.004690299 -0.002293824 0.006396810 0.004084451 0.000342798 -0.001029230 0.001128061 0.000679347 -0.001285164 -0.000451104 -0.000086787 0.000003229 -0.000075264 0.001940314 -0.001343594 0.001196190 -0.000762635 0.001592241 -0.000115524 -0.001193042 -0.000349896 0.001938429 0.000345776 -0.000913992 -0.000896544 0.001618264 0.000709751 -0.000827985 -0.001785112 0.000408893 -0.000045001 -0.001272787 0.000781039 -0.000913007 0.000956509 0.001764468 0.001312565 0.000524682 -0.000397342 0.000210073 0.000092339 -0.000632439 -0.000850615 -0.000231139 0.018934127 0.004702201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1590.94140248673 -1590.94144240158 -0.000039914855 -1590.94144267797 -0.000000276390 -1590.94144276515 -0.000000087183 -1590.94144278102 -0.000000015867 -1590.94144278281 -0.000000001787 -1590.94144278295 -0.000000000142 -1590.94144278302 -0.000000000070 -1590.94144278311 -0.000000000089 -1590.94144278 9 1.585932660208e+03 -6.604681042147e+03 2.000095730203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415097938 LenY= 1414862228 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) PT49230.700S Mon Oct 7 17:33:18 2024 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 Cl Cl O O N 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 0.416130 0.351029 -0.004720 -0.507177 0.028328 0.466353 -0.410704 -0.035368 -0.486944 -0.596248 -0.971074 0.233783 0.126266 -0.491406 -0.742455 -0.435965 0.596666 0.183860 0.200349 0.176912 0.168684 0.168997 0.164446 0.169466 0.166739 0.248887 0.243904 0.189135 0.200895 0.181230 -0.00000 -101.56588 -101.56345 -19.18494 -19.11286 -14.40716 -10.28906 -10.25309 -10.25000 -10.23030 -10.22655 -10.21044 -10.20140 -10.20131 -10.19416 -10.19352 -10.16175 -10.16074 -9.48053 -9.47802 -7.24499 -7.24254 -7.23547 -7.23502 -7.23292 -7.23254 -1.12414 -1.04681 -0.92117 -0.89896 -0.88174 -0.83808 -0.83138 -0.77922 -0.75755 -0.72032 -0.69601 -0.69172 -0.63700 -0.61440 -0.59587 -0.57500 -0.53224 -0.52421 -0.50014 -0.49171 -0.47622 -0.47171 -0.45801 -0.45352 -0.44604 -0.44073 -0.43415 -0.42490 -0.41849 -0.40762 -0.39907 -0.38539 -0.38147 -0.37595 -0.37352 -0.36884 -0.36112 -0.34380 -0.33328 -0.33190 -0.32811 -0.32417 -0.28108 -0.27005 -0.25622 -0.24453 -0.03633 -0.03278 -0.01081 -0.00339 0.00336 0.01219 0.01439 0.02550 0.02696 0.03130 0.04024 0.04682 0.04912 0.05102 0.05550 0.05712 0.06152 0.06593 0.06653 0.07951 0.08255 0.08518 0.08630 0.09266 0.09669 0.10246 0.10465 0.10555 0.10782 0.11587 0.11726 0.12209 0.12298 0.12447 0.13086 0.13529 0.13913 0.14162 0.14979 0.15121 0.15685 0.15691 0.16446 0.16801 0.17451 0.18268 0.18396 0.18816 0.19062 0.19469 0.19872 0.20055 0.20273 0.20756 0.20875 0.21578 0.21647 0.22124 0.22576 0.22867 0.23055 0.23561 0.23817 0.24016 0.24707 0.24925 0.25491 0.26056 0.26495 0.27219 0.27434 0.27612 0.27933 0.28509 0.28956 0.29212 0.29883 0.30300 0.30575 0.31231 0.31463 0.31572 0.32194 0.32641 0.33153 0.33584 0.34211 0.34603 0.35697 0.36056 0.36958 0.38326 0.39055 0.40348 0.40863 0.41358 0.42913 0.43322 0.44355 0.44746 0.45404 0.45441 0.46317 0.46712 0.47010 0.48779 0.49174 0.49624 0.51806 0.52345 0.52832 0.53195 0.53947 0.54325 0.54913 0.55012 0.56994 0.57994 0.58489 0.59229 0.60347 0.60893 0.61549 0.62808 0.62863 0.63572 0.63900 0.64579 0.65379 0.66022 0.66801 0.67628 0.68015 0.68376 0.69191 0.70078 0.70696 0.71170 0.71813 0.72586 0.73156 0.74561 0.75490 0.75699 0.75991 0.77506 0.77945 0.79901 0.81546 0.82260 0.83296 0.84139 0.84645 0.85178 0.85879 0.86106 0.87050 0.87224 0.88084 0.88747 0.89503 0.91072 0.92030 0.93107 0.93636 0.94535 0.95303 0.96432 0.97481 0.98438 0.99623 1.00507 1.02812 1.04346 1.05064 1.05536 1.07909 1.08677 1.09517 1.11081 1.12170 1.14475 1.15647 1.16153 1.18714 1.19973 1.20590 1.23043 1.24044 1.25123 1.25502 1.26329 1.26985 1.29461 1.30179 1.30986 1.32139 1.34149 1.36995 1.38082 1.42250 1.42922 1.45504 1.46139 1.46599 1.47460 1.48627 1.50040 1.51201 1.51725 1.52540 1.54524 1.55644 1.56157 1.56197 1.56751 1.58013 1.58967 1.59730 1.60972 1.61834 1.64701 1.65593 1.66220 1.67086 1.68571 1.68718 1.70031 1.71290 1.72133 1.73517 1.74259 1.74891 1.75506 1.76926 1.78360 1.80614 1.81038 1.82433 1.85530 1.86896 1.88345 1.89905 1.90256 1.91156 1.92620 1.93905 1.94278 1.97232 1.97752 1.97819 1.99654 2.01163 2.01830 2.04192 2.06358 2.07330 2.08488 2.09477 2.10544 2.13422 2.15789 2.17371 2.18322 2.20244 2.21834 2.22107 2.25309 2.25543 2.26972 2.29036 2.30640 2.33039 2.35633 2.36248 2.36814 2.41408 2.41845 2.45765 2.47509 2.48095 2.50160 2.51548 2.52066 2.52244 2.53120 2.54299 2.55127 2.55439 2.56291 2.57181 2.58091 2.59418 2.60231 2.62425 2.63420 2.64154 2.66894 2.68034 2.70652 2.71700 2.72069 2.73913 2.76074 2.76986 2.77577 2.78456 2.79839 2.81439 2.81597 2.83555 2.84190 2.86682 2.88474 2.89468 2.89917 2.90571 2.93140 2.94899 2.96791 2.99719 3.00809 3.03345 3.03908 3.08212 3.08963 3.12998 3.15624 3.17776 3.19668 3.20971 3.21926 3.26761 3.32781 3.35147 3.35763 3.37091 3.46109 3.49990 3.54666 3.55862 3.60812 3.62544 3.71487 3.77864 3.79012 3.79438 3.81473 3.83147 3.83335 3.84645 3.86664 3.93853 4.02138 4.03133 4.08278 4.19064 4.20954 4.24455 4.31362 4.35269 4.55988 4.83036 4.98632 5.09550 5.12741 5.25419 5.42318 5.63893 5.81327 9.76415 9.80075 23.48472 23.81359 23.85924 23.86884 23.89086 23.90288 23.94697 23.97645 23.98843 24.04069 24.06701 24.15539 25.82122 25.84344 26.10765 26.20812 26.57894 26.66418 35.49520 49.92761 50.02531 215.75412 215.79773 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 Cl Cl O O N 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 0.418625 0.361427 -0.041331 -0.508630 0.067763 0.452691 -0.410675 0.036213 -0.494697 -0.586721 -1.081883 0.339889 0.180094 -0.579830 -0.813991 -0.427628 0.593169 0.188415 0.204079 0.178294 0.169770 0.169665 0.166254 0.170681 0.168311 0.241798 0.251396 0.198274 0.204319 0.184259 -0.00000 1.44897923e+00 -6.64685410e-01 -1.63099816e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6829 -1.6895 -4.1456 5.7969 -105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278 8.9053 3.7531 -12.6584 -8.4306 -13.1455 -1.0278 100.5941 -1.7247 -24.4168 21.5137 -0.5285 -42.0497 -10.9896 -4.0697 -4.6116 -2.5864 -5844.9965 -1652.7473 -538.7811 -153.9077 -150.5497 15.9526 2.8548 -71.8847 -5.7171 -1311.2858 -1149.0814 -367.4202 -0.1560 -12.1688 -23.9107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1590.9414428 8.586E-9 1.303E-5 4.7420737,2.5140377,-7.2561115,-3.0964589,-11.9138235,3.6372872 C01 [X(C12H13Cl2N1O2)] 1.318849 -0.2333907 -1.8459871 -0.000005561 0.000007291 -0.000011786 -0.000009170 -0.000014851 0.000003837 -0.000014397 0.000011760 0.000008389 0.000004825 0.000002095 0.000017240 -0.000004885 -0.000052906 0.000018189 0.000003771 0.000028563 0.000011289 0.000016058 -0.000026110 0.000005645 -0.000022569 0.000041866 -0.000049823 0.000003761 0.000006704 0.000006752 -0.000010360 -0.000002202 -0.000003597 0.000020999 0.000001272 -0.000014895 -0.000001724 0.000010984 0.000004071 0.000012055 -0.000017402 -0.000008544 0.000005382 -0.000001532 -0.000004437 -0.000024138 0.000003123 0.000000787 -0.000010472 -0.000008426 0.000004398 0.000024157 0.000002706 0.000003165 -0.000002774 0.000000283 -0.000007256 0.000002394 -0.000001624 -0.000002002 0.000003082 0.000001820 0.000008648 -0.000000310 -0.000003841 0.000005413 0.000001473 -0.000003769 0.000009302 0.000002338 0.000007098 -0.000002309 0.000004548 0.000010028 0.000002915 0.000003085 0.000003241 0.000004009 -0.000002477 -0.000000004 -0.000011619 -0.000006401 0.000011430 -0.000007982 0.000001256 -0.000007679 0.000005749 0.000002161 -0.000005104 -0.000004428 0.000003890 -0.000004812 0.000008880 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8909,2.8566,.9352;-4.5103,-1.7151,-.3144;2.0324,.5541,-1.6279;2.6433,-.2689,1.7004;1.8766,.7048,-.225;3.6404,-.7897,-.5128;3.397,.0631,-1.7643;2.6843,-.118,.4758;3.1928,-2.2488,-.7116;5.0847,-.7182,-.017;.6862,1.3933,.2023;-.5992,.6013,.0532;-1.8303,1.1844,.369;-.6145,-.725,-.3809;-3.0343,.4963,.2651;-1.7995,-1.4455,-.4993;-2.9969,-.8218,-.1732;4.0719,.9236,-1.8;3.4338,-.4928,-2.6995;3.1946,-2.7845,.2405;2.1906,-2.3059,-1.1425;3.8869,-2.748,-1.3926;5.3862,.3141,.1777;5.1986,-1.2943,.904;5.7557,-1.1399,-.77;.6252,2.3293,-.3564;.848,1.6527,1.2512;.3166,-1.2122,-.6359;-3.9695,.9753,.5205;-1.7856,-2.4725,-.8396; Gaussian 16 GINC-DEPAZ17 APULGAR Optimization bixlozone CONF14 water EM64L-G16RevC.01 84 C1[X(C12H13Cl2NO2)] 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8909,2.8566,.9352;-4.5103,-1.7151,-.3144;2.0324,.5541,-1.6279;2.6433,-.2689,1.7004;1.8766,.7048,-.225;3.6404,-.7897,-.5128;3.397,.0631,-1.7643;2.6843,-.118,.4758;3.1928,-2.2488,-.7116;5.0847,-.7182,-.017;.6862,1.3933,.2023;-.5992,.6013,.0532;-1.8303,1.1844,.369;-.6145,-.725,-.3809;-3.0343,.4963,.2651;-1.7995,-1.4455,-.4993;-2.9969,-.8218,-.1732;4.0719,.9236,-1.8;3.4338,-.4928,-2.6995;3.1946,-2.7845,.2405;2.1906,-2.3059,-1.1425;3.8869,-2.748,-1.3926;5.3862,.3141,.1777;5.1986,-1.2943,.904;5.7557,-1.1399,-.77;.6252,2.3293,-.3564;.848,1.6527,1.2512;.3166,-1.2122,-.6359;-3.9695,.9753,.5205;-1.7856,-2.4725,-.8396; Optimization bixlozone CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 3 3 4 5 5 6 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 13 17 5 7 8 8 11 7 8 9 10 18 19 20 21 22 23 24 25 12 26 27 13 14 15 16 28 17 29 17 30 1.7665 1.763 1.4195 1.4566 1.2346 1.3492 1.4401 1.5339 1.5306 1.5391 1.5286 1.0941 1.0885 1.0924 1.0924 1.093 1.0929 1.0923 1.0932 1.5172 1.0918 1.0925 1.3983 1.3957 1.3906 1.3919 1.0814 1.3896 1.0813 1.3889 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 3 3 8 7 7 7 8 8 9 3 3 3 6 6 18 4 4 5 6 6 6 20 20 21 6 6 6 23 23 24 5 5 5 12 12 26 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 11 11 8 9 10 9 10 10 6 18 19 18 19 19 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 15 16 16 103.3677 112.5144 115.7714 129.2159 100.5945 112.0554 112.8618 108.5318 111.1106 111.1651 105.048 108.4068 106.516 111.4693 114.3104 110.6546 124.7455 127.4286 107.8217 110.5944 111.5513 109.1914 108.6475 108.5403 108.2382 111.2616 110.3244 109.7854 108.6116 108.5257 108.2579 114.9356 107.7134 106.0251 110.4799 110.1046 107.2189 120.4028 122.4072 117.1851 119.821 117.5559 122.622 121.8517 119.4736 118.6745 118.0081 120.7967 121.1951 118.7848 120.4713 120.7439 118.868 119.5837 121.5483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 3 3 11 11 3 3 3 8 8 8 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 5 5 26 26 27 27 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 13 13 29 29 14 14 30 30 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 11 6 18 19 4 6 4 6 12 26 27 12 26 27 3 18 19 3 18 19 3 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 2 16 2 16 2 15 2 15 -26.2299 170.0046 32.7791 -86.4894 154.4044 -172.5961 8.1058 -11.5587 169.1432 72.6984 -50.9126 -165.4355 -87.83 148.559 34.0361 -27.5815 89.6179 -143.9708 87.5473 -155.2533 -28.842 -146.0398 -28.8404 97.5709 -166.9152 12.3585 75.3352 -105.391 -47.1864 132.0874 -169.0846 -48.0434 71.5447 -58.9007 62.1405 -178.2714 63.5878 -175.371 -55.7829 56.2681 176.8868 -63.8843 -55.8594 64.7593 -176.0118 -176.8449 -56.2262 63.0027 -176.7195 4.1049 -54.591 126.2334 63.6518 -115.5238 0.4007 -179.197 179.6182 0.0205 179.272 -0.8548 0.0713 179.9445 -179.6982 0.1858 -0.0919 179.7921 -0.0877 179.9075 -179.962 0.0333 -179.9557 0.0747 0.1608 -179.8088 -179.9573 0.0121 0.0475 -179.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00242 0.00308 0.00334 0.00669 0.00930 0.01505 0.01659 0.01725 0.01858 0.02014 0.02248 0.02491 0.02730 0.02925 0.03080 0.03350 0.03760 0.04371 0.04424 0.04501 0.04555 0.04597 0.04636 0.04893 0.05063 0.06038 0.06954 0.08812 0.09420 0.09658 0.10495 0.11291 0.11680 0.11981 0.12315 0.12444 0.13006 0.14724 0.14950 0.15031 0.15329 0.15374 0.15526 0.16404 0.18410 0.19396 0.19468 0.19858 0.20312 0.21912 0.23028 0.23551 0.24365 0.24645 0.25194 0.27441 0.28085 0.29116 0.30371 0.31298 0.32101 0.33262 0.33343 0.33465 0.33503 0.33536 0.33624 0.33848 0.34269 0.34352 0.34772 0.34910 0.36286 0.36422 0.36510 0.39718 0.41672 0.43466 0.46436 0.47393 0.50490 0.60591 0.71862 Angle between quadratic step and forces= 70.70 degrees. 1 2 0.00064039 0.00000038 0.00000017 0.00000009 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 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 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 3.33825 3.33165 2.68242 2.75266 2.33299 2.54971 2.72130 2.89868 2.89245 2.90847 2.88867 2.06759 2.05696 2.06441 2.06426 2.06551 2.06533 2.06418 2.06585 2.86709 2.06318 2.06446 2.64234 2.63745 2.62789 2.63032 2.04346 2.62603 2.04340 2.62468 2.04467 1.80411 1.96375 2.02059 2.25524 1.75571 1.95574 1.96981 1.89424 1.93925 1.94020 1.83343 1.89206 1.85905 1.94551 1.99509 1.93129 2.17722 2.22405 1.88184 1.93024 1.94694 1.90575 1.89626 1.89439 1.88911 1.94188 1.92552 1.91612 1.89563 1.89413 1.88946 2.00600 1.87995 1.85049 1.92824 1.92169 1.87132 2.10143 2.13641 2.04527 2.09127 2.05174 2.14016 2.12671 2.08521 2.07126 2.05963 2.10830 2.11525 2.07319 2.10262 2.10738 2.07464 2.08713 2.12142 -0.45780 2.96714 0.57210 -1.50953 2.69487 -3.01237 0.14147 -0.20174 2.95211 1.26883 -0.88859 -2.88739 -1.53292 2.59284 0.59404 -0.48139 1.56413 -2.51277 1.52799 -2.70968 -0.50339 -2.54887 -0.50336 1.70293 -2.91322 0.21570 1.31485 -1.83942 -0.82356 2.30536 -2.95108 -0.83852 1.24869 -1.02801 1.08456 -3.11142 1.10982 -3.06080 -0.97359 0.98206 3.08726 -1.11499 -0.97493 1.13026 -3.07199 -3.08653 -0.98133 1.09960 -3.08434 0.07164 -0.95279 2.20319 1.11093 -2.01627 0.00699 -3.12758 3.13493 0.00036 3.12889 -0.01492 0.00124 3.14062 -3.13632 0.00324 -0.00160 3.13796 -0.00153 3.13998 -3.14093 0.00058 -3.14082 0.00130 0.00281 -3.13825 -3.14085 0.00021 0.00083 -3.14130 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00014 -0.00002 0.00015 0.00003 0.00001 -0.00001 0.00006 -0.00006 -0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00062 -0.00116 -0.00006 -0.00004 0.00000 -0.00066 -0.00093 0.00135 0.00108 0.00131 0.00140 0.00135 -0.00077 -0.00069 -0.00074 -0.00045 -0.00055 -0.00045 -0.00067 -0.00076 -0.00067 -0.00067 -0.00077 -0.00067 0.00056 0.00085 0.00077 0.00106 0.00072 0.00100 -0.00001 -0.00002 -0.00002 -0.00019 -0.00020 -0.00020 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00007 -0.00017 -0.00016 -0.00017 -0.00014 -0.00013 -0.00015 -0.00021 -0.00025 -0.00033 -0.00036 -0.00032 -0.00035 0.00007 0.00000 0.00011 0.00003 0.00002 0.00013 -0.00001 0.00010 -0.00010 -0.00011 -0.00003 -0.00003 -0.00001 0.00001 -0.00012 -0.00009 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 3.33829 3.33173 2.68232 2.75277 2.33307 2.54947 2.72121 2.89858 2.89244 2.90851 2.88859 2.06760 2.05696 2.06441 2.06428 2.06551 2.06534 2.06418 2.06585 2.86709 2.06319 2.06446 2.64231 2.63747 2.62791 2.63034 2.04348 2.62603 2.04339 2.62467 2.04466 1.80410 1.96391 2.02064 2.25557 1.75567 1.95561 1.96990 1.89411 1.93942 1.94022 1.83334 1.89200 1.85907 1.94555 1.99519 1.93127 2.17728 2.22402 1.88181 1.93026 1.94691 1.90578 1.89625 1.89437 1.88911 1.94191 1.92555 1.91614 1.89560 1.89411 1.88942 2.00586 1.87993 1.85063 1.92826 1.92170 1.87131 2.10149 2.13635 2.04526 2.09124 2.05172 2.14020 2.12669 2.08523 2.07126 2.05957 2.10832 2.11529 2.07319 2.10261 2.10739 2.07463 2.08710 2.12146 -0.45718 2.96598 0.57204 -1.50956 2.69487 -3.01303 0.14054 -0.20038 2.95319 1.27014 -0.88720 -2.88605 -1.53369 2.59215 0.59330 -0.48184 1.56358 -2.51322 1.52732 -2.71045 -0.50406 -2.54954 -0.50413 1.70226 -2.91266 0.21654 1.31562 -1.83836 -0.82284 2.30636 -2.95109 -0.83853 1.24867 -1.02820 1.08436 -3.11162 1.10978 -3.06085 -0.97365 0.98201 3.08721 -1.11506 -0.97510 1.13010 -3.07216 -3.08667 -0.98147 1.09946 -3.08455 0.07139 -0.95312 2.20283 1.11062 -2.01662 0.00707 -3.12758 3.13504 0.00039 3.12891 -0.01479 0.00123 3.14072 -3.13642 0.00314 -0.00163 3.13793 -0.00154 3.13999 -3.14105 0.00049 -3.14080 0.00131 0.00283 -3.13825 -3.14084 0.00023 0.00081 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.002635 0.000640 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.444251e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 485 A 468 A 468 750 485 71 71 1427.7355382836 30 30 30 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 -0.0343025397 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.415140 0.000000 5.221387 7.048540 0.000000 5.559963 7.571316 3.482545 0.000000 4.491138 6.830562 1.419477 2.289833 0.000000 6.781410 8.205488 2.373800 2.482718 2.329675 0.000000 6.561456 8.233471 1.456647 3.561313 2.256729 1.533915 0.000000 5.476430 7.412009 2.302635 1.234565 1.349249 1.530617 2.357756 0.000000 7.390571 7.731746 3.168935 3.168578 3.269965 1.539098 2.548475 2.491803 0.000000 7.895811 9.651188 3.678252 3.018592 3.515629 1.528617 2.551763 2.522867 2.530692 0.000000 3.052813 6.077288 2.422014 2.972791 1.440051 3.742243 3.603560 2.520140 4.514771 4.883932 0.000000 2.744535 4.560444 3.123106 3.739610 2.493569 4.497783 4.423015 3.387867 4.804946 5.835462 1.517196 0.000000 1.766528 4.007074 4.393782 4.888501 3.784698 5.882449 5.756135 4.699888 6.179436 7.182274 2.530665 1.398267 0.000000 4.023589 4.020187 3.193343 3.892702 2.876512 4.257468 4.315949 3.461894 4.114199 5.710768 2.553331 1.395678 2.384585 0.000000 2.706902 2.721218 5.409104 5.905970 4.939699 6.841845 6.757818 5.755352 6.875029 8.214126 3.827634 2.446519 1.390618 2.786464 0.000000 4.535931 2.730424 4.467206 5.095289 4.267672 5.479348 5.556989 4.776839 5.060956 6.939271 3.838024 2.436327 2.769723 1.391908 2.424852 0.000000 3.997850 1.763032 5.413273 5.968905 5.107287 6.646086 6.648090 5.761324 6.374809 8.083728 4.314328 2.797415 2.383243 2.393389 1.389635 1.388922 0.000000 6.839006 9.100729 2.079763 3.964362 2.710646 2.185981 1.094122 2.861745 3.467178 2.626817 3.961390 5.035604 6.293493 5.166615 7.412473 6.463551 7.460596 0.000000 7.265054 8.384006 2.051374 4.475959 3.159399 2.216405 1.088496 3.284011 2.663316 3.157765 4.418932 5.003955 6.319734 4.671044 7.183553 5.756387 6.916969 1.795021 0.000000 7.626709 7.798550 3.998425 2.960307 3.758813 2.178322 3.488368 2.725086 1.092438 2.812106 4.873139 5.088432 6.404517 4.374574 7.040144 5.223184 6.508311 4.322342 3.735275 0.000000 6.901211 6.777695 2.905177 3.526556 3.162984 2.190257 2.730205 2.765837 1.092359 3.487532 4.213785 4.202969 5.534821 3.308769 6.093732 4.132205 5.482010 3.794819 2.693862 1.774766 0.000000 8.379276 8.528895 3.794473 4.154407 4.162436 2.160907 2.877531 3.442992 1.093021 2.728874 5.471594 5.782163 7.159088 5.037699 7.821521 5.901651 7.251450 3.698697 2.645579 1.774111 1.770676 0.000000 7.745522 10.114338 3.816431 3.190928 3.554114 2.177799 2.791262 2.752367 3.488602 1.092925 4.822307 5.993566 7.271236 6.115538 8.422867 7.428909 8.466946 2.451580 3.569428 3.795768 4.338065 3.753660 0.000000 8.215352 9.794109 4.455506 2.866278 4.038161 2.165582 3.494003 2.808713 2.746736 1.092318 5.298810 6.158925 7.472308 5.980579 8.449568 7.139053 8.279492 3.674258 4.091664 2.583929 3.776167 3.017931 1.774730 0.000000 8.794838 10.292174 4.179467 4.068027 4.329769 2.159416 2.828241 3.468400 2.793142 1.093200 5.749946 6.640357 8.015375 6.395530 9.000677 7.566223 8.778670 2.855495 3.087469 3.206991 3.769345 2.542821 1.774489 1.771009 0.000000 2.876926 6.537055 2.597777 3.879963 2.054867 4.341036 3.847229 3.304804 5.260989 5.411957 1.091790 2.157084 2.804755 3.296478 4.139829 4.488821 4.804508 3.992460 4.619810 5.754060 4.955188 6.123024 5.197403 5.969542 6.207110 0.000000 3.008396 6.519521 3.301310 2.667895 2.033670 4.107893 4.256489 2.666180 4.957047 5.017873 1.092463 2.152865 2.858399 3.233565 4.169081 4.435361 4.789051 4.498325 5.186239 5.120227 4.816930 5.965767 4.851738 5.266276 5.997446 1.758306 0.000000 4.888365 4.863693 2.654746 3.429500 2.505395 3.352799 3.519725 2.835340 3.058203 4.833331 2.761840 2.145316 3.370806 1.081352 3.867731 2.133346 3.368366 4.474185 3.806929 3.394572 2.228183 3.959562 5.356454 5.119744 5.441191 3.565896 3.471403 0.000000 2.834053 2.868473 6.388730 6.831489 5.899651 7.879967 7.766467 6.743170 7.950544 9.226836 4.685259 3.422996 2.154728 3.867767 1.081323 3.407264 2.157997 8.369633 8.205623 8.095627 7.174887 8.901999 9.385246 9.452649 10.035857 4.869653 4.919400 4.949049 0.000000 5.617898 2.876409 4.935475 5.560788 4.887177 5.690337 5.843253 5.220552 4.984998 7.138215 4.705344 3.413676 3.851714 2.153034 3.404987 1.081992 2.153202 6.838512 5.883903 5.105505 3.991184 5.705989 7.761044 7.294308 7.658400 5.394760 5.322052 2.459516 4.302006 0.000000 C12H13Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2342,2.8814,.0432;-4.5087,-2.0328,.0749;1.9712,.2222,-1.5397;2.405,.4499,1.9082;1.7148,.763,-.2526;3.5737,-.6191,-.0037;3.3669,-.1873,-1.461;2.5186,.2405,.6968;3.2214,-2.1012,.2155;4.9758,-.3022,.5163;.4626,1.4583,-.1037;-.7645,.5665,-.073;-2.044,1.1257,-.0014;-.6777,-.8262,-.0971;-3.1987,.3522,.0456;-1.8107,-1.6336,-.0535;-3.0596,-1.0302,.0176;3.9941,.6719,-1.717;3.4961,-.9871,-2.188;3.1899,-2.335,1.2822;2.2547,-2.3534,-.2261;3.9856,-2.7254,-.2547;5.2063,.761,.4121;5.0602,-.5756,1.5705;5.7174,-.8752,-.0465;.3871,2.1842,-.9156;.54,2.0227,.8285;.2937,-1.2979,-.1531;-4.1738,.8159,.1042;-1.7175,-2.7114,-.0749; 0.6379698 0.2007299 0.1675370 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= 468 RedAO= T EigKep= 1.66D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.64D-07 NBFU= 466 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= 480 480 480 480 480 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1590.94144278301 -1590.94144278 1 1.585932662643e+03 -6.604681049603e+03 2.000095735224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415097938 LenY= 1414862228 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9263 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= 820000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.02D-14 1.08D-09 XBig12= 1.90D+02 6.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.02D-14 1.08D-09 XBig12= 2.64D+01 1.40D+00. 90 vectors produced by pass 2 Test12= 3.02D-14 1.08D-09 XBig12= 3.46D-01 6.89D-02. 90 vectors produced by pass 3 Test12= 3.02D-14 1.08D-09 XBig12= 1.28D-03 3.98D-03. 90 vectors produced by pass 4 Test12= 3.02D-14 1.08D-09 XBig12= 3.88D-06 2.50D-04. 82 vectors produced by pass 5 Test12= 3.02D-14 1.08D-09 XBig12= 9.69D-09 1.22D-05. 42 vectors produced by pass 6 Test12= 3.02D-14 1.08D-09 XBig12= 1.60D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.08D-09 XBig12= 1.98D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 577 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.611 3.204 271.686 1.068 1.858 196.590 285.231 2.579 290.165 0.887 1.404 209.904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36572.300S Mon Oct 7 18:52:32 2024 -101.56588 -101.56345 -19.18494 -19.11286 -14.40716 -10.28906 -10.25309 -10.25000 -10.23030 -10.22655 -10.21044 -10.20140 -10.20131 -10.19416 -10.19352 -10.16175 -10.16074 -9.48053 -9.47802 -7.24499 -7.24254 -7.23547 -7.23502 -7.23292 -7.23254 -1.12414 -1.04681 -0.92117 -0.89896 -0.88174 -0.83808 -0.83138 -0.77922 -0.75755 -0.72032 -0.69601 -0.69172 -0.63700 -0.61440 -0.59587 -0.57500 -0.53224 -0.52421 -0.50014 -0.49171 -0.47622 -0.47171 -0.45801 -0.45352 -0.44604 -0.44073 -0.43415 -0.42490 -0.41849 -0.40762 -0.39907 -0.38539 -0.38147 -0.37595 -0.37352 -0.36884 -0.36112 -0.34380 -0.33328 -0.33190 -0.32811 -0.32417 -0.28108 -0.27005 -0.25622 -0.24453 -0.03633 -0.03278 -0.01081 -0.00339 0.00336 0.01219 0.01439 0.02550 0.02696 0.03130 0.04024 0.04682 0.04912 0.05102 0.05550 0.05712 0.06152 0.06593 0.06653 0.07951 0.08255 0.08518 0.08630 0.09266 0.09669 0.10246 0.10465 0.10555 0.10782 0.11587 0.11726 0.12209 0.12298 0.12447 0.13086 0.13529 0.13913 0.14162 0.14979 0.15121 0.15685 0.15691 0.16446 0.16801 0.17451 0.18268 0.18396 0.18816 0.19062 0.19469 0.19872 0.20055 0.20273 0.20756 0.20875 0.21578 0.21647 0.22124 0.22576 0.22867 0.23055 0.23561 0.23817 0.24016 0.24707 0.24925 0.25491 0.26056 0.26495 0.27219 0.27434 0.27612 0.27933 0.28509 0.28956 0.29212 0.29883 0.30300 0.30575 0.31231 0.31463 0.31572 0.32194 0.32641 0.33153 0.33584 0.34211 0.34603 0.35697 0.36056 0.36958 0.38326 0.39055 0.40348 0.40863 0.41358 0.42913 0.43322 0.44355 0.44746 0.45404 0.45441 0.46317 0.46712 0.47010 0.48779 0.49174 0.49624 0.51806 0.52345 0.52832 0.53195 0.53947 0.54325 0.54913 0.55012 0.56994 0.57994 0.58489 0.59229 0.60347 0.60893 0.61549 0.62808 0.62863 0.63572 0.63900 0.64579 0.65379 0.66022 0.66801 0.67628 0.68015 0.68376 0.69191 0.70078 0.70696 0.71170 0.71813 0.72586 0.73156 0.74561 0.75490 0.75699 0.75991 0.77506 0.77945 0.79901 0.81546 0.82260 0.83296 0.84139 0.84645 0.85178 0.85879 0.86106 0.87050 0.87224 0.88084 0.88747 0.89503 0.91072 0.92030 0.93107 0.93636 0.94535 0.95303 0.96432 0.97481 0.98438 0.99623 1.00507 1.02812 1.04346 1.05064 1.05536 1.07909 1.08677 1.09517 1.11081 1.12170 1.14475 1.15647 1.16153 1.18714 1.19973 1.20590 1.23043 1.24044 1.25123 1.25502 1.26329 1.26985 1.29461 1.30179 1.30986 1.32139 1.34149 1.36995 1.38082 1.42250 1.42922 1.45504 1.46139 1.46599 1.47460 1.48627 1.50040 1.51201 1.51725 1.52540 1.54524 1.55644 1.56157 1.56197 1.56751 1.58013 1.58967 1.59730 1.60972 1.61834 1.64701 1.65593 1.66220 1.67086 1.68571 1.68718 1.70031 1.71290 1.72133 1.73517 1.74259 1.74891 1.75506 1.76926 1.78360 1.80614 1.81038 1.82433 1.85530 1.86896 1.88345 1.89905 1.90256 1.91156 1.92620 1.93905 1.94278 1.97232 1.97752 1.97819 1.99654 2.01163 2.01830 2.04192 2.06358 2.07330 2.08488 2.09477 2.10544 2.13422 2.15789 2.17371 2.18322 2.20244 2.21834 2.22107 2.25309 2.25543 2.26972 2.29036 2.30640 2.33039 2.35633 2.36248 2.36814 2.41408 2.41845 2.45765 2.47509 2.48095 2.50160 2.51548 2.52066 2.52244 2.53120 2.54299 2.55127 2.55439 2.56291 2.57181 2.58091 2.59418 2.60231 2.62425 2.63420 2.64154 2.66894 2.68034 2.70652 2.71700 2.72069 2.73913 2.76074 2.76986 2.77577 2.78456 2.79839 2.81439 2.81597 2.83555 2.84190 2.86682 2.88474 2.89468 2.89917 2.90571 2.93140 2.94899 2.96791 2.99719 3.00809 3.03345 3.03908 3.08212 3.08963 3.12998 3.15624 3.17776 3.19668 3.20971 3.21926 3.26761 3.32781 3.35147 3.35763 3.37091 3.46109 3.49990 3.54666 3.55862 3.60812 3.62544 3.71487 3.77864 3.79012 3.79438 3.81473 3.83147 3.83335 3.84645 3.86664 3.93853 4.02138 4.03133 4.08278 4.19064 4.20954 4.24455 4.31362 4.35269 4.55988 4.83036 4.98632 5.09550 5.12741 5.25419 5.42318 5.63893 5.81327 9.76415 9.80075 23.48472 23.81359 23.85924 23.86884 23.89086 23.90288 23.94697 23.97645 23.98843 24.04069 24.06701 24.15539 25.82122 25.84344 26.10765 26.20812 26.57894 26.66418 35.49520 49.92761 50.02531 215.75412 215.79773 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 Cl Cl O O N 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 0.418624 0.361427 -0.041331 -0.508630 0.067763 0.452691 -0.410675 0.036213 -0.494696 -0.586721 -1.081883 0.339889 0.180094 -0.579830 -0.813991 -0.427629 0.593168 0.188415 0.204079 0.178294 0.169770 0.169665 0.166254 0.170681 0.168311 0.241798 0.251396 0.198274 0.204319 0.184259 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C C C C C C 0.418624 0.361427 -0.041331 -0.508630 0.067763 0.452691 -0.018181 0.036213 0.023034 -0.081475 -0.588689 0.339889 0.180094 -0.381556 -0.609672 -0.243369 0.593168 0.00000 1.44897995e+00 -6.64684872e-01 -1.63099773e+00 2.81610541e+02 3.20363322e+00 2.71685877e+02 1.06763968e+00 1.85753089e+00 1.96589763e+02 -7.5271 -0.6077 -0.0028 -0.0014 -0.0007 11.2595 31.0067 38.5732 62.5399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5996 38.4630 62.5310 101.6325 104.4978 156.1642 169.2175 175.8156 216.0726 227.6824 248.3539 259.0855 283.2672 301.4415 317.3060 325.0197 359.1659 388.8812 396.4648 414.1987 445.8741 459.4923 552.7728 562.7119 607.1613 657.7676 694.0150 698.5347 724.0226 728.7447 741.5193 816.8715 829.6090 867.4416 877.7685 898.8101 958.6070 961.4866 970.6272 976.8349 998.8178 1034.5071 1048.6873 1056.7388 1112.9559 1138.3385 1177.6178 1198.4872 1211.9494 1228.6884 1251.1693 1281.6325 1293.5546 1301.1036 1310.2834 1382.7509 1391.4686 1398.3293 1413.7613 1420.1875 1437.9063 1466.8179 1473.5127 1476.1724 1487.3959 1493.3794 1498.6606 1500.0392 1598.7051 1624.2897 1658.0221 3030.8581 3035.8378 3046.4287 3067.1057 3100.3883 3104.1098 3107.0882 3108.6458 3113.4666 3141.7842 3209.0692 3214.3886 3245.4998 5.5147 5.5525 5.8386 4.1350 6.0310 8.9985 5.8297 7.6570 5.9660 1.1982 2.6746 1.4693 4.7094 6.3300 2.3948 2.2108 2.3730 4.5412 3.0675 9.0179 2.9780 5.6921 3.5788 4.4109 4.7395 6.2208 3.7932 5.0903 7.1048 6.1553 6.9580 1.3516 6.1367 2.6108 1.4490 2.4177 1.8918 4.5696 1.4815 1.5222 1.5396 1.9956 1.5889 4.1414 2.8775 3.7007 1.4676 1.9332 2.4383 2.8008 2.0217 1.7683 1.7574 2.3216 1.8570 1.3812 1.7241 1.2320 1.2488 2.0857 1.1284 3.0129 1.0753 1.0477 1.1202 1.0858 1.3353 1.6636 7.0142 6.3535 10.2978 1.0347 1.0357 1.0645 1.0596 1.1035 1.1033 1.1029 1.1045 1.1025 1.1033 1.0921 1.0939 1.0878 0.0030 0.0048 0.0135 0.0252 0.0388 0.1293 0.0984 0.1395 0.1641 0.0366 0.0972 0.0581 0.2226 0.3389 0.1421 0.1376 0.1804 0.4046 0.2841 0.9115 0.3488 0.7081 0.6443 0.8229 1.0294 1.5858 1.0764 1.4634 2.1944 1.9260 2.2541 0.5314 2.4885 1.1574 0.6578 1.1508 1.0243 2.4890 0.8224 0.8558 0.9050 1.2583 1.0295 2.7248 2.1000 2.8254 1.1991 1.6360 2.1101 2.4913 1.8647 1.7113 1.7326 2.3156 1.8784 1.5559 1.9668 1.4193 1.4707 2.4785 1.3746 3.8193 1.3756 1.3451 1.4601 1.4267 1.7670 2.2055 10.5624 9.8762 16.6792 5.5999 5.6239 5.8210 5.8727 6.2494 6.2633 6.2731 6.2886 6.2969 6.4163 6.6264 6.6593 6.7511 1.4211 2.6144 1.1339 3.4269 0.6344 2.5036 0.1743 2.6959 0.2151 1.5141 10.9785 2.5526 6.7741 1.1574 21.5448 11.2068 2.3016 6.5688 8.2867 22.2299 14.7688 19.2120 8.6286 9.2532 9.1942 7.4930 6.6139 32.9716 12.8169 31.9015 12.4533 56.0991 98.3265 12.6892 32.1468 26.1522 26.0363 80.5147 5.3606 3.1467 15.8500 50.2848 4.3575 98.7385 49.5105 38.5704 3.0168 7.2115 3.8575 13.6442 13.0999 5.1220 5.8003 44.6831 73.7022 13.7854 30.9287 6.4474 12.7009 59.4975 48.0575 184.6157 11.4113 4.9890 56.1709 5.8284 48.2662 93.7400 59.9385 53.7032 867.8425 28.4957 34.0934 65.5769 7.3758 25.4023 29.5592 45.3571 0.6509 43.2422 17.5851 0.0933 2.7468 1.5704 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1590.9414428 6.494E-9 1.303E-5 0.2312275 0.2474346 -1590.6940082 -1590.693064 -1590.7549831 4.7420717,2.5140366,-7.2561083,-3.0964627,-11.9138241,3.6372865 C01 [X(C12H13Cl2N1O2)] 1.3188498 -0.2333903 -1.8459866 -0.1622419 0.0469459 0.0167468 0.0317618 -1.0247148 -0.3000304 0.0169172 -0.3217544 -0.1950825 -0.9014536 -0.4547282 -0.0764991 -0.4460345 -0.4120479 -0.0655918 -0.0667459 -0.0617565 -0.1062913 -0.9653482 0.1969141 0.1143341 0.2456388 -0.3550514 -0.1316433 0.0063033 0.1408584 -0.7531416 -0.7447441 0.0943804 0.1127879 0.1645317 -0.7000639 0.1719238 -0.3620403 0.3603904 -2.2742256 -0.8956369 0.2529321 -0.5283078 0.557962 -0.7869675 0.7299167 -0.161077 0.0384523 0.0778226 0.0577776 0.0876686 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0.1334288 -0.0227453 0.0277207 -0.0514877 0.0206634 0.0491757 0.0516848 0.0340479 0.0492251 0.0872565 -0.0335039 0.0298958 -0.0331957 0.1719698 0.0600945 0.032101 0.021961 0.0269831 0.1213106 -0.0313123 0.0261619 -0.0305004 0.1900224 0.1238155 -0.0270172 -0.0028931 -0.0206188 0.0052371 -0.0627011 0.0022728 -0.0596328 0.1767572 281.9443084|3.2548|263.8444844|-1.9472881|22.4046243|204.097388 -0.000005568 0.000007314 -0.000011780 -0.000009182 -0.000014862 0.000003834 -0.000014410 0.000011771 0.000008376 0.000004823 0.000002098 0.000017223 -0.000004868 -0.000052907 0.000018225 0.000003754 0.000028555 0.000011292 0.000016089 -0.000026129 0.000005645 -0.000022560 0.000041860 -0.000049825 0.000003759 0.000006711 0.000006751 -0.000010359 -0.000002200 -0.000003598 0.000020937 0.000001277 -0.000014893 -0.000001772 0.000011012 0.000004089 0.000012086 -0.000017538 -0.000008590 0.000005448 -0.000001473 -0.000004429 -0.000024066 0.000003220 0.000000814 -0.000010464 -0.000008444 0.000004391 0.000024087 0.000002682 0.000003165 -0.000002776 0.000000288 -0.000007257 0.000002391 -0.000001623 -0.000002001 0.000003082 0.000001822 0.000008644 -0.000000305 -0.000003841 0.000005416 0.000001471 -0.000003768 0.000009304 0.000002339 0.000007100 -0.000002308 0.000004548 0.000010027 0.000002916 0.000003087 0.000003240 0.000004009 -0.000002472 -0.000000005 -0.000011620 -0.000006396 0.000011428 -0.000007990 0.000001249 -0.000007681 0.000005749 0.000002160 -0.000005111 -0.000004430 0.000003886 -0.000004822 0.000008877 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8909,2.8566,.9352;-4.5103,-1.7151,-.3144;2.0324,.5541,-1.6279;2.6433,-.2689,1.7004;1.8766,.7048,-.225;3.6404,-.7897,-.5128;3.397,.0631,-1.7643;2.6843,-.118,.4758;3.1928,-2.2488,-.7116;5.0847,-.7182,-.017;.6862,1.3933,.2023;-.5992,.6013,.0532;-1.8303,1.1844,.369;-.6145,-.725,-.3809;-3.0343,.4963,.2651;-1.7995,-1.4455,-.4993;-2.9969,-.8218,-.1732;4.0719,.9236,-1.8;3.4338,-.4928,-2.6995;3.1946,-2.7845,.2405;2.1906,-2.3059,-1.1425;3.8869,-2.748,-1.3926;5.3862,.3141,.1777;5.1986,-1.2943,.904;5.7557,-1.1399,-.77;.6252,2.3293,-.3564;.848,1.6527,1.2512;.3166,-1.2122,-.6359;-3.9695,.9753,.5205;-1.7856,-2.4725,-.8396; Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H13Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8909,2.8566,.9352;-4.5103,-1.7151,-.3144;2.0324,.5541,-1.6279;2.6433,-.2689,1.7004;1.8766,.7048,-.225;3.6404,-.7897,-.5128;3.397,.0631,-1.7643;2.6843,-.118,.4758;3.1928,-2.2488,-.7116;5.0847,-.7182,-.017;.6862,1.3933,.2023;-.5992,.6013,.0532;-1.8303,1.1844,.369;-.6145,-.725,-.3809;-3.0343,.4963,.2651;-1.7995,-1.4455,-.4993;-2.9969,-.8218,-.1732;4.0719,.9236,-1.8;3.4338,-.4928,-2.6995;3.1946,-2.7845,.2405;2.1906,-2.3059,-1.1425;3.8869,-2.748,-1.3926;5.3862,.3141,.1777;5.1986,-1.2943,.904;5.7557,-1.1399,-.77;.6252,2.3293,-.3564;.848,1.6527,1.2512;.3166,-1.2122,-.6359;-3.9695,.9753,.5205;-1.7856,-2.4725,-.8396; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bixlozone CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 485 A 468 A 468 750 485 71 71 1427.7355382836 30 30 30 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 -0.0343025397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415140 0.000000 5.221387 7.048540 0.000000 5.559963 7.571316 3.482545 0.000000 4.491138 6.830562 1.419477 2.289833 0.000000 6.781410 8.205488 2.373800 2.482718 2.329675 0.000000 6.561456 8.233471 1.456647 3.561313 2.256729 1.533915 0.000000 5.476430 7.412009 2.302635 1.234565 1.349249 1.530617 2.357756 0.000000 7.390571 7.731746 3.168935 3.168578 3.269965 1.539098 2.548475 2.491803 0.000000 7.895811 9.651188 3.678252 3.018592 3.515629 1.528617 2.551763 2.522867 2.530692 0.000000 3.052813 6.077288 2.422014 2.972791 1.440051 3.742243 3.603560 2.520140 4.514771 4.883932 0.000000 2.744535 4.560444 3.123106 3.739610 2.493569 4.497783 4.423015 3.387867 4.804946 5.835462 1.517196 0.000000 1.766528 4.007074 4.393782 4.888501 3.784698 5.882449 5.756135 4.699888 6.179436 7.182274 2.530665 1.398267 0.000000 4.023589 4.020187 3.193343 3.892702 2.876512 4.257468 4.315949 3.461894 4.114199 5.710768 2.553331 1.395678 2.384585 0.000000 2.706902 2.721218 5.409104 5.905970 4.939699 6.841845 6.757818 5.755352 6.875029 8.214126 3.827634 2.446519 1.390618 2.786464 0.000000 4.535931 2.730424 4.467206 5.095289 4.267672 5.479348 5.556989 4.776839 5.060956 6.939271 3.838024 2.436327 2.769723 1.391908 2.424852 0.000000 3.997850 1.763032 5.413273 5.968905 5.107287 6.646086 6.648090 5.761324 6.374809 8.083728 4.314328 2.797415 2.383243 2.393389 1.389635 1.388922 0.000000 6.839006 9.100729 2.079763 3.964362 2.710646 2.185981 1.094122 2.861745 3.467178 2.626817 3.961390 5.035604 6.293493 5.166615 7.412473 6.463551 7.460596 0.000000 7.265054 8.384006 2.051374 4.475959 3.159399 2.216405 1.088496 3.284011 2.663316 3.157765 4.418932 5.003955 6.319734 4.671044 7.183553 5.756387 6.916969 1.795021 0.000000 7.626709 7.798550 3.998425 2.960307 3.758813 2.178322 3.488368 2.725086 1.092438 2.812106 4.873139 5.088432 6.404517 4.374574 7.040144 5.223184 6.508311 4.322342 3.735275 0.000000 6.901211 6.777695 2.905177 3.526556 3.162984 2.190257 2.730205 2.765837 1.092359 3.487532 4.213785 4.202969 5.534821 3.308769 6.093732 4.132205 5.482010 3.794819 2.693862 1.774766 0.000000 8.379276 8.528895 3.794473 4.154407 4.162436 2.160907 2.877531 3.442992 1.093021 2.728874 5.471594 5.782163 7.159088 5.037699 7.821521 5.901651 7.251450 3.698697 2.645579 1.774111 1.770676 0.000000 7.745522 10.114338 3.816431 3.190928 3.554114 2.177799 2.791262 2.752367 3.488602 1.092925 4.822307 5.993566 7.271236 6.115538 8.422867 7.428909 8.466946 2.451580 3.569428 3.795768 4.338065 3.753660 0.000000 8.215352 9.794109 4.455506 2.866278 4.038161 2.165582 3.494003 2.808713 2.746736 1.092318 5.298810 6.158925 7.472308 5.980579 8.449568 7.139053 8.279492 3.674258 4.091664 2.583929 3.776167 3.017931 1.774730 0.000000 8.794838 10.292174 4.179467 4.068027 4.329769 2.159416 2.828241 3.468400 2.793142 1.093200 5.749946 6.640357 8.015375 6.395530 9.000677 7.566223 8.778670 2.855495 3.087469 3.206991 3.769345 2.542821 1.774489 1.771009 0.000000 2.876926 6.537055 2.597777 3.879963 2.054867 4.341036 3.847229 3.304804 5.260989 5.411957 1.091790 2.157084 2.804755 3.296478 4.139829 4.488821 4.804508 3.992460 4.619810 5.754060 4.955188 6.123024 5.197403 5.969542 6.207110 0.000000 3.008396 6.519521 3.301310 2.667895 2.033670 4.107893 4.256489 2.666180 4.957047 5.017873 1.092463 2.152865 2.858399 3.233565 4.169081 4.435361 4.789051 4.498325 5.186239 5.120227 4.816930 5.965767 4.851738 5.266276 5.997446 1.758306 0.000000 4.888365 4.863693 2.654746 3.429500 2.505395 3.352799 3.519725 2.835340 3.058203 4.833331 2.761840 2.145316 3.370806 1.081352 3.867731 2.133346 3.368366 4.474185 3.806929 3.394572 2.228183 3.959562 5.356454 5.119744 5.441191 3.565896 3.471403 0.000000 2.834053 2.868473 6.388730 6.831489 5.899651 7.879967 7.766467 6.743170 7.950544 9.226836 4.685259 3.422996 2.154728 3.867767 1.081323 3.407264 2.157997 8.369633 8.205623 8.095627 7.174887 8.901999 9.385246 9.452649 10.035857 4.869653 4.919400 4.949049 0.000000 5.617898 2.876409 4.935475 5.560788 4.887177 5.690337 5.843253 5.220552 4.984998 7.138215 4.705344 3.413676 3.851714 2.153034 3.404987 1.081992 2.153202 6.838512 5.883903 5.105505 3.991184 5.705989 7.761044 7.294308 7.658400 5.394760 5.322052 2.459516 4.302006 0.000000 C12H13Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2342,2.8814,.0432;-4.5087,-2.0328,.0749;1.9712,.2222,-1.5397;2.405,.4499,1.9082;1.7148,.763,-.2526;3.5737,-.6191,-.0037;3.3669,-.1873,-1.461;2.5186,.2405,.6968;3.2214,-2.1012,.2155;4.9758,-.3022,.5163;.4626,1.4583,-.1037;-.7645,.5665,-.073;-2.044,1.1257,-.0014;-.6777,-.8262,-.0971;-3.1987,.3522,.0456;-1.8107,-1.6336,-.0535;-3.0596,-1.0302,.0176;3.9941,.6719,-1.717;3.4961,-.9871,-2.188;3.1899,-2.335,1.2822;2.2547,-2.3534,-.2261;3.9856,-2.7254,-.2547;5.2063,.761,.4121;5.0602,-.5756,1.5705;5.7174,-.8752,-.0465;.3871,2.1842,-.9156;.54,2.0227,.8285;.2937,-1.2979,-.1531;-4.1738,.8159,.1042;-1.7175,-2.7114,-.0749; 0.6379698 0.2007299 0.1675370 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= 468 RedAO= T EigKep= 1.66D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.64D-07 NBFU= 466 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= 480 480 480 480 480 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1590.94144278294 -1590.94144278 1 1.585932659531e+03 -6.604681047283e+03 2.000095736015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415097938 LenY= 1414862228 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. PT439S Mon Oct 7 18:53:30 2024 -101.56588 -101.56345 -19.18494 -19.11286 -14.40716 -10.28906 -10.25309 -10.25000 -10.23030 -10.22655 -10.21044 -10.20140 -10.20131 -10.19416 -10.19352 -10.16175 -10.16074 -9.48053 -9.47802 -7.24499 -7.24254 -7.23547 -7.23502 -7.23292 -7.23254 -1.12414 -1.04681 -0.92117 -0.89896 -0.88174 -0.83808 -0.83138 -0.77922 -0.75755 -0.72032 -0.69601 -0.69172 -0.63700 -0.61440 -0.59587 -0.57500 -0.53224 -0.52421 -0.50014 -0.49171 -0.47622 -0.47171 -0.45801 -0.45352 -0.44604 -0.44073 -0.43415 -0.42490 -0.41849 -0.40762 -0.39907 -0.38539 -0.38147 -0.37595 -0.37352 -0.36884 -0.36112 -0.34380 -0.33328 -0.33190 -0.32811 -0.32417 -0.28108 -0.27005 -0.25622 -0.24453 -0.03633 -0.03278 -0.01081 -0.00339 0.00336 0.01219 0.01439 0.02550 0.02696 0.03130 0.04024 0.04682 0.04912 0.05102 0.05550 0.05712 0.06152 0.06593 0.06653 0.07951 0.08255 0.08518 0.08630 0.09266 0.09669 0.10246 0.10465 0.10555 0.10782 0.11587 0.11726 0.12209 0.12298 0.12447 0.13086 0.13529 0.13913 0.14162 0.14979 0.15121 0.15685 0.15691 0.16446 0.16801 0.17451 0.18268 0.18396 0.18816 0.19062 0.19469 0.19872 0.20055 0.20273 0.20756 0.20875 0.21578 0.21647 0.22124 0.22576 0.22867 0.23055 0.23561 0.23817 0.24016 0.24707 0.24925 0.25491 0.26056 0.26495 0.27219 0.27434 0.27612 0.27933 0.28509 0.28956 0.29212 0.29883 0.30300 0.30575 0.31231 0.31463 0.31572 0.32194 0.32641 0.33153 0.33584 0.34211 0.34603 0.35697 0.36056 0.36958 0.38326 0.39055 0.40348 0.40863 0.41358 0.42913 0.43322 0.44355 0.44746 0.45404 0.45441 0.46317 0.46712 0.47010 0.48779 0.49174 0.49624 0.51806 0.52345 0.52832 0.53195 0.53947 0.54325 0.54913 0.55012 0.56994 0.57994 0.58489 0.59229 0.60347 0.60893 0.61549 0.62808 0.62863 0.63572 0.63900 0.64579 0.65379 0.66022 0.66801 0.67628 0.68015 0.68376 0.69191 0.70078 0.70696 0.71170 0.71813 0.72586 0.73156 0.74561 0.75490 0.75699 0.75991 0.77506 0.77945 0.79901 0.81546 0.82260 0.83296 0.84139 0.84645 0.85178 0.85879 0.86106 0.87050 0.87224 0.88084 0.88747 0.89503 0.91072 0.92030 0.93107 0.93636 0.94535 0.95303 0.96432 0.97481 0.98438 0.99623 1.00507 1.02812 1.04346 1.05064 1.05536 1.07909 1.08677 1.09517 1.11081 1.12170 1.14475 1.15647 1.16153 1.18714 1.19973 1.20590 1.23043 1.24044 1.25123 1.25502 1.26329 1.26985 1.29461 1.30179 1.30986 1.32139 1.34149 1.36995 1.38082 1.42250 1.42922 1.45504 1.46139 1.46599 1.47460 1.48627 1.50040 1.51201 1.51725 1.52540 1.54524 1.55644 1.56157 1.56197 1.56751 1.58013 1.58967 1.59730 1.60972 1.61834 1.64701 1.65593 1.66220 1.67086 1.68571 1.68718 1.70031 1.71290 1.72133 1.73517 1.74259 1.74891 1.75506 1.76926 1.78360 1.80614 1.81038 1.82433 1.85530 1.86896 1.88345 1.89905 1.90256 1.91156 1.92620 1.93905 1.94278 1.97232 1.97752 1.97819 1.99654 2.01163 2.01830 2.04192 2.06358 2.07330 2.08488 2.09477 2.10544 2.13422 2.15789 2.17371 2.18322 2.20244 2.21834 2.22107 2.25309 2.25543 2.26972 2.29036 2.30640 2.33039 2.35633 2.36248 2.36814 2.41408 2.41845 2.45765 2.47509 2.48095 2.50160 2.51548 2.52066 2.52244 2.53120 2.54299 2.55127 2.55439 2.56291 2.57181 2.58091 2.59418 2.60231 2.62425 2.63420 2.64154 2.66894 2.68034 2.70652 2.71700 2.72069 2.73913 2.76074 2.76986 2.77577 2.78456 2.79839 2.81439 2.81597 2.83555 2.84190 2.86682 2.88474 2.89468 2.89917 2.90571 2.93140 2.94899 2.96791 2.99719 3.00809 3.03345 3.03908 3.08212 3.08963 3.12998 3.15624 3.17776 3.19668 3.20971 3.21926 3.26761 3.32781 3.35147 3.35763 3.37091 3.46109 3.49990 3.54666 3.55862 3.60812 3.62544 3.71487 3.77864 3.79012 3.79438 3.81473 3.83147 3.83335 3.84645 3.86664 3.93853 4.02138 4.03133 4.08278 4.19064 4.20954 4.24455 4.31362 4.35269 4.55988 4.83036 4.98632 5.09550 5.12741 5.25419 5.42318 5.63893 5.81327 9.76415 9.80075 23.48472 23.81359 23.85924 23.86884 23.89086 23.90288 23.94697 23.97645 23.98843 24.04069 24.06701 24.15539 25.82122 25.84344 26.10765 26.20812 26.57894 26.66418 35.49520 49.92762 50.02531 215.75412 215.79773 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 Cl Cl O O N 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 0.418625 0.361427 -0.041331 -0.508630 0.067763 0.452691 -0.410675 0.036213 -0.494697 -0.586721 -1.081883 0.339889 0.180093 -0.579830 -0.813992 -0.427628 0.593169 0.188415 0.204079 0.178294 0.169770 0.169665 0.166254 0.170681 0.168311 0.241798 0.251396 0.198274 0.204319 0.184259 0.00000 3.6829 -1.6895 -4.1456 5.7969 -105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278 8.9053 3.7531 -12.6584 -8.4306 -13.1455 -1.0278 100.5941 -1.7246 -24.4168 21.5136 -0.5285 -42.0497 -10.9896 -4.0697 -4.6116 -2.5864 -5844.9966 -1652.7472 -538.7811 -153.9078 -150.5497 15.9526 2.8548 -71.8847 -5.7171 -1311.2858 -1149.0814 -367.4202 -0.1560 -12.1688 -23.9107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction bixlozone CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1590.9414428 RMSD=8.342e-09 Dipole=1.3188484,-0.2333914,-1.8459875 Quadrupole=4.7420741,2.5140388,-7.2561129,-3.0964563,-11.9138237,3.6372882 PG=C01 [X(C12H13Cl2N1O2)] 0 -1.8908591888 2.856614289 0.9351639563 0 -4.5102963945 -1.7151332938 -0.3144017207 0 2.0324347829 0.5541007998 -1.6278566932 0 2.6432855712 -0.2689352369 1.7004452507 0 1.8766149975 0.7047730608 -0.2250267498 0 3.6404280503 -0.7897319907 -0.5127799837 0 3.3970243872 0.0630873129 -1.7643183806 0 2.6843150981 -0.1179589559 0.4758339314 0 3.1927753869 -2.248803589 -0.7116225199 0 5.0846572484 -0.7182016984 -0.0170414571 0 0.6862328709 1.3933221738 0.2023350836 0 -0.599224173 0.6013366816 0.0531931128 0 -1.8302742575 1.1843559088 0.3690348139 0 -0.614504357 -0.7250369926 -0.3808770875 0 -3.0342815938 0.4963223692 0.2651434471 0 -1.7995162813 -1.4455359492 -0.4993491618 0 -2.9968981407 -0.8218459444 -0.1731732504 0 4.0718637925 0.9235635707 -1.8000233771 0 3.4338129934 -0.4927707966 -2.6994610482 0 3.1946380942 -2.7844678276 0.2404707955 0 2.190626284 -2.3058808538 -1.1425367432 0 3.886893036 -2.7479689445 -1.3926000455 0 5.3861605545 0.3141033039 0.1777094706 0 5.1986206975 -1.2943273986 0.9039638719 0 5.755681752 -1.1398673149 -0.7700424305 0 0.6252186939 2.3293453111 -0.3563631593 0 0.8479623186 1.6526857777 1.251167875 0 0.3166255645 -1.2121588738 -0.6358885586 0 -3.9694852621 0.9753339458 0.5204901484 0 -1.7855538519 -2.472538544 -0.8396099529 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H13Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkscrf=(smd,Solvent=Water) 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8909,2.8566,.9352;-4.5103,-1.7151,-.3144;2.0324,.5541,-1.6279;2.6433,-.2689,1.7004;1.8766,.7048,-.225;3.6404,-.7897,-.5128;3.397,.0631,-1.7643;2.6843,-.118,.4758;3.1928,-2.2488,-.7116;5.0847,-.7182,-.017;.6862,1.3933,.2023;-.5992,.6013,.0532;-1.8303,1.1844,.369;-.6145,-.725,-.3809;-3.0343,.4963,.2651;-1.7995,-1.4455,-.4993;-2.9969,-.8218,-.1732;4.0719,.9236,-1.8;3.4338,-.4928,-2.6995;3.1946,-2.7845,.2405;2.1906,-2.3059,-1.1425;3.8869,-2.748,-1.3926;5.3862,.3141,.1777;5.1986,-1.2943,.904;5.7557,-1.1399,-.77;.6252,2.3293,-.3564;.848,1.6527,1.2512;.3166,-1.2122,-.6359;-3.9695,.9753,.5205;-1.7856,-2.4725,-.8396; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bixlozone CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 485 A 468 A 468 750 485 71 71 1427.7355382836 30 30 30 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 -0.0343025397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415140 0.000000 5.221387 7.048540 0.000000 5.559963 7.571316 3.482545 0.000000 4.491138 6.830562 1.419477 2.289833 0.000000 6.781410 8.205488 2.373800 2.482718 2.329675 0.000000 6.561456 8.233471 1.456647 3.561313 2.256729 1.533915 0.000000 5.476430 7.412009 2.302635 1.234565 1.349249 1.530617 2.357756 0.000000 7.390571 7.731746 3.168935 3.168578 3.269965 1.539098 2.548475 2.491803 0.000000 7.895811 9.651188 3.678252 3.018592 3.515629 1.528617 2.551763 2.522867 2.530692 0.000000 3.052813 6.077288 2.422014 2.972791 1.440051 3.742243 3.603560 2.520140 4.514771 4.883932 0.000000 2.744535 4.560444 3.123106 3.739610 2.493569 4.497783 4.423015 3.387867 4.804946 5.835462 1.517196 0.000000 1.766528 4.007074 4.393782 4.888501 3.784698 5.882449 5.756135 4.699888 6.179436 7.182274 2.530665 1.398267 0.000000 4.023589 4.020187 3.193343 3.892702 2.876512 4.257468 4.315949 3.461894 4.114199 5.710768 2.553331 1.395678 2.384585 0.000000 2.706902 2.721218 5.409104 5.905970 4.939699 6.841845 6.757818 5.755352 6.875029 8.214126 3.827634 2.446519 1.390618 2.786464 0.000000 4.535931 2.730424 4.467206 5.095289 4.267672 5.479348 5.556989 4.776839 5.060956 6.939271 3.838024 2.436327 2.769723 1.391908 2.424852 0.000000 3.997850 1.763032 5.413273 5.968905 5.107287 6.646086 6.648090 5.761324 6.374809 8.083728 4.314328 2.797415 2.383243 2.393389 1.389635 1.388922 0.000000 6.839006 9.100729 2.079763 3.964362 2.710646 2.185981 1.094122 2.861745 3.467178 2.626817 3.961390 5.035604 6.293493 5.166615 7.412473 6.463551 7.460596 0.000000 7.265054 8.384006 2.051374 4.475959 3.159399 2.216405 1.088496 3.284011 2.663316 3.157765 4.418932 5.003955 6.319734 4.671044 7.183553 5.756387 6.916969 1.795021 0.000000 7.626709 7.798550 3.998425 2.960307 3.758813 2.178322 3.488368 2.725086 1.092438 2.812106 4.873139 5.088432 6.404517 4.374574 7.040144 5.223184 6.508311 4.322342 3.735275 0.000000 6.901211 6.777695 2.905177 3.526556 3.162984 2.190257 2.730205 2.765837 1.092359 3.487532 4.213785 4.202969 5.534821 3.308769 6.093732 4.132205 5.482010 3.794819 2.693862 1.774766 0.000000 8.379276 8.528895 3.794473 4.154407 4.162436 2.160907 2.877531 3.442992 1.093021 2.728874 5.471594 5.782163 7.159088 5.037699 7.821521 5.901651 7.251450 3.698697 2.645579 1.774111 1.770676 0.000000 7.745522 10.114338 3.816431 3.190928 3.554114 2.177799 2.791262 2.752367 3.488602 1.092925 4.822307 5.993566 7.271236 6.115538 8.422867 7.428909 8.466946 2.451580 3.569428 3.795768 4.338065 3.753660 0.000000 8.215352 9.794109 4.455506 2.866278 4.038161 2.165582 3.494003 2.808713 2.746736 1.092318 5.298810 6.158925 7.472308 5.980579 8.449568 7.139053 8.279492 3.674258 4.091664 2.583929 3.776167 3.017931 1.774730 0.000000 8.794838 10.292174 4.179467 4.068027 4.329769 2.159416 2.828241 3.468400 2.793142 1.093200 5.749946 6.640357 8.015375 6.395530 9.000677 7.566223 8.778670 2.855495 3.087469 3.206991 3.769345 2.542821 1.774489 1.771009 0.000000 2.876926 6.537055 2.597777 3.879963 2.054867 4.341036 3.847229 3.304804 5.260989 5.411957 1.091790 2.157084 2.804755 3.296478 4.139829 4.488821 4.804508 3.992460 4.619810 5.754060 4.955188 6.123024 5.197403 5.969542 6.207110 0.000000 3.008396 6.519521 3.301310 2.667895 2.033670 4.107893 4.256489 2.666180 4.957047 5.017873 1.092463 2.152865 2.858399 3.233565 4.169081 4.435361 4.789051 4.498325 5.186239 5.120227 4.816930 5.965767 4.851738 5.266276 5.997446 1.758306 0.000000 4.888365 4.863693 2.654746 3.429500 2.505395 3.352799 3.519725 2.835340 3.058203 4.833331 2.761840 2.145316 3.370806 1.081352 3.867731 2.133346 3.368366 4.474185 3.806929 3.394572 2.228183 3.959562 5.356454 5.119744 5.441191 3.565896 3.471403 0.000000 2.834053 2.868473 6.388730 6.831489 5.899651 7.879967 7.766467 6.743170 7.950544 9.226836 4.685259 3.422996 2.154728 3.867767 1.081323 3.407264 2.157997 8.369633 8.205623 8.095627 7.174887 8.901999 9.385246 9.452649 10.035857 4.869653 4.919400 4.949049 0.000000 5.617898 2.876409 4.935475 5.560788 4.887177 5.690337 5.843253 5.220552 4.984998 7.138215 4.705344 3.413676 3.851714 2.153034 3.404987 1.081992 2.153202 6.838512 5.883903 5.105505 3.991184 5.705989 7.761044 7.294308 7.658400 5.394760 5.322052 2.459516 4.302006 0.000000 C12H13Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2342,2.8814,.0432;-4.5087,-2.0328,.0749;1.9712,.2222,-1.5397;2.405,.4499,1.9082;1.7148,.763,-.2526;3.5737,-.6191,-.0037;3.3669,-.1873,-1.461;2.5186,.2405,.6968;3.2214,-2.1012,.2155;4.9758,-.3022,.5163;.4626,1.4583,-.1037;-.7645,.5665,-.073;-2.044,1.1257,-.0014;-.6777,-.8262,-.0971;-3.1987,.3522,.0456;-1.8107,-1.6336,-.0535;-3.0596,-1.0302,.0176;3.9941,.6719,-1.717;3.4961,-.9871,-2.188;3.1899,-2.335,1.2822;2.2547,-2.3534,-.2261;3.9856,-2.7254,-.2547;5.2063,.761,.4121;5.0602,-.5756,1.5705;5.7174,-.8752,-.0465;.3871,2.1842,-.9156;.54,2.0227,.8285;.2937,-1.2979,-.1531;-4.1738,.8159,.1042;-1.7175,-2.7114,-.0749; 0.6379698 0.2007299 0.1675370 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= 468 RedAO= T EigKep= 1.66D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 5.64D-07 NBFU= 466 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= 480 480 480 480 480 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1590.94144278293 -1590.94144278 1 1.585932659531e+03 -6.604681047283e+03 2.000095736015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415097938 LenY= 1414862228 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 4.9603 249.95 0.0042 0.000 69 73 -0.10422 70 72 0.13008 71 72 0.68112 -1590.75915551 2 Singlet-A 5.0144 247.26 0.0024 0.000 69 73 -0.21254 70 72 0.34935 70 73 -0.13506 71 73 0.54192 3 Singlet-A 5.0643 244.82 0.0058 0.000 69 72 0.11710 69 73 0.28105 70 72 -0.40493 70 73 0.12308 71 72 0.15155 71 73 0.44964 4 Singlet-A 5.5852 221.99 0.1581 0.000 68 75 0.14719 69 72 0.28450 69 73 -0.11124 70 72 0.18599 70 73 0.50830 71 74 0.11782 71 75 -0.26041 5 Singlet-A 5.6470 219.56 0.0240 0.000 68 75 -0.33310 69 72 0.19028 70 72 0.11728 70 73 0.23327 70 74 -0.15736 71 74 -0.27224 71 75 0.40100 6 Singlet-A 5.6726 218.57 0.0016 0.000 68 75 -0.10603 70 74 0.66455 71 75 0.13364 7 Singlet-A 5.8108 213.37 0.0044 0.000 68 75 -0.15784 69 74 -0.10347 70 74 -0.10199 71 74 0.62423 71 75 0.21959 8 Singlet-A 6.0140 206.16 0.0003 0.000 69 74 -0.45467 71 76 0.47747 71 77 0.11398 71 79 0.11787 9 Singlet-A 6.0312 205.57 0.0167 0.000 68 72 -0.15363 68 75 -0.11926 69 74 0.48274 71 76 0.39417 71 79 0.11544 10 Singlet-A 6.0522 204.86 0.0156 0.000 68 72 0.59417 68 75 0.17947 71 75 0.19593 71 76 0.20097 PT19711.500S Mon Oct 7 19:36:25 2024 -101.56588 -101.56345 -19.18494 -19.11286 -14.40716 -10.28906 -10.25309 -10.25000 -10.23030 -10.22655 -10.21044 -10.20140 -10.20131 -10.19416 -10.19352 -10.16175 -10.16074 -9.48053 -9.47802 -7.24499 -7.24254 -7.23547 -7.23502 -7.23292 -7.23254 -1.12414 -1.04681 -0.92117 -0.89896 -0.88174 -0.83808 -0.83138 -0.77922 -0.75755 -0.72032 -0.69601 -0.69172 -0.63700 -0.61440 -0.59587 -0.57500 -0.53224 -0.52421 -0.50014 -0.49171 -0.47622 -0.47171 -0.45801 -0.45352 -0.44604 -0.44073 -0.43415 -0.42490 -0.41849 -0.40762 -0.39907 -0.38539 -0.38147 -0.37595 -0.37352 -0.36884 -0.36112 -0.34380 -0.33328 -0.33190 -0.32811 -0.32417 -0.28108 -0.27005 -0.25622 -0.24453 -0.03633 -0.03278 -0.01081 -0.00339 0.00336 0.01219 0.01439 0.02550 0.02696 0.03130 0.04024 0.04682 0.04912 0.05102 0.05550 0.05712 0.06152 0.06593 0.06653 0.07951 0.08255 0.08518 0.08630 0.09266 0.09669 0.10246 0.10465 0.10555 0.10782 0.11587 0.11726 0.12209 0.12298 0.12447 0.13086 0.13529 0.13913 0.14162 0.14979 0.15121 0.15685 0.15691 0.16446 0.16801 0.17451 0.18268 0.18396 0.18816 0.19062 0.19469 0.19872 0.20055 0.20273 0.20756 0.20875 0.21578 0.21647 0.22124 0.22576 0.22867 0.23055 0.23561 0.23817 0.24016 0.24707 0.24925 0.25491 0.26056 0.26495 0.27219 0.27434 0.27612 0.27933 0.28509 0.28956 0.29212 0.29883 0.30300 0.30575 0.31231 0.31463 0.31572 0.32194 0.32641 0.33153 0.33584 0.34211 0.34603 0.35697 0.36056 0.36958 0.38326 0.39055 0.40348 0.40863 0.41358 0.42913 0.43322 0.44355 0.44746 0.45404 0.45441 0.46317 0.46712 0.47010 0.48779 0.49174 0.49624 0.51806 0.52345 0.52832 0.53195 0.53947 0.54325 0.54913 0.55012 0.56994 0.57994 0.58489 0.59229 0.60347 0.60893 0.61549 0.62808 0.62863 0.63572 0.63900 0.64579 0.65379 0.66022 0.66801 0.67628 0.68015 0.68376 0.69191 0.70078 0.70696 0.71170 0.71813 0.72586 0.73156 0.74561 0.75490 0.75699 0.75991 0.77506 0.77945 0.79901 0.81546 0.82260 0.83296 0.84139 0.84645 0.85178 0.85879 0.86106 0.87050 0.87224 0.88084 0.88747 0.89503 0.91072 0.92030 0.93107 0.93636 0.94535 0.95303 0.96432 0.97481 0.98438 0.99623 1.00507 1.02812 1.04346 1.05064 1.05536 1.07909 1.08677 1.09517 1.11081 1.12170 1.14475 1.15647 1.16153 1.18714 1.19973 1.20590 1.23043 1.24044 1.25123 1.25502 1.26329 1.26985 1.29461 1.30179 1.30986 1.32139 1.34149 1.36995 1.38082 1.42250 1.42922 1.45504 1.46139 1.46599 1.47460 1.48627 1.50040 1.51201 1.51725 1.52540 1.54524 1.55644 1.56157 1.56197 1.56751 1.58013 1.58967 1.59730 1.60972 1.61834 1.64701 1.65593 1.66220 1.67086 1.68571 1.68718 1.70031 1.71290 1.72133 1.73517 1.74259 1.74891 1.75506 1.76926 1.78360 1.80614 1.81038 1.82433 1.85530 1.86896 1.88345 1.89905 1.90256 1.91156 1.92620 1.93905 1.94278 1.97232 1.97752 1.97819 1.99654 2.01163 2.01830 2.04192 2.06358 2.07330 2.08488 2.09477 2.10544 2.13422 2.15789 2.17371 2.18322 2.20244 2.21834 2.22107 2.25309 2.25543 2.26972 2.29036 2.30640 2.33039 2.35633 2.36248 2.36814 2.41408 2.41845 2.45765 2.47509 2.48095 2.50160 2.51548 2.52066 2.52244 2.53120 2.54299 2.55127 2.55439 2.56291 2.57181 2.58091 2.59418 2.60231 2.62425 2.63420 2.64154 2.66894 2.68034 2.70652 2.71700 2.72069 2.73913 2.76074 2.76986 2.77577 2.78456 2.79839 2.81439 2.81597 2.83555 2.84190 2.86682 2.88474 2.89468 2.89917 2.90571 2.93140 2.94899 2.96791 2.99719 3.00809 3.03345 3.03908 3.08212 3.08963 3.12998 3.15624 3.17776 3.19668 3.20971 3.21926 3.26761 3.32781 3.35147 3.35763 3.37091 3.46109 3.49990 3.54666 3.55862 3.60812 3.62544 3.71487 3.77864 3.79012 3.79438 3.81473 3.83147 3.83335 3.84645 3.86664 3.93853 4.02138 4.03133 4.08278 4.19064 4.20954 4.24455 4.31362 4.35269 4.55988 4.83036 4.98632 5.09550 5.12741 5.25419 5.42318 5.63893 5.81327 9.76415 9.80075 23.48472 23.81359 23.85924 23.86884 23.89086 23.90288 23.94697 23.97645 23.98843 24.04069 24.06701 24.15539 25.82122 25.84344 26.10765 26.20812 26.57894 26.66418 35.49520 49.92762 50.02531 215.75412 215.79773 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 Cl Cl O O N 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 0.418625 0.361427 -0.041331 -0.508630 0.067763 0.452691 -0.410675 0.036213 -0.494697 -0.586721 -1.081883 0.339889 0.180093 -0.579830 -0.813992 -0.427628 0.593169 0.188415 0.204079 0.178294 0.169770 0.169665 0.166254 0.170681 0.168311 0.241798 0.251396 0.198274 0.204319 0.184259 -0.00000 3.6829 -1.6895 -4.1456 5.7969 -105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278 8.9053 3.7531 -12.6584 -8.4306 -13.1455 -1.0278 100.5941 -1.7246 -24.4168 21.5136 -0.5285 -42.0497 -10.9896 -4.0697 -4.6116 -2.5864 -5844.9966 -1652.7472 -538.7811 -153.9078 -150.5497 15.9526 2.8548 -71.8847 -5.7171 -1311.2858 -1149.0814 -367.4202 -0.1560 -12.1688 -23.9107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum bixlozone CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1590.9414428 RMSD=8.477e-09 PG=C01 [X(C12H13Cl2N1O2)] 0 -1.8908591888 2.856614289 0.9351639563 0 -4.5102963945 -1.7151332938 -0.3144017207 0 2.0324347829 0.5541007998 -1.6278566932 0 2.6432855712 -0.2689352369 1.7004452507 0 1.8766149975 0.7047730608 -0.2250267498 0 3.6404280503 -0.7897319907 -0.5127799837 0 3.3970243872 0.0630873129 -1.7643183806 0 2.6843150981 -0.1179589559 0.4758339314 0 3.1927753869 -2.248803589 -0.7116225199 0 5.0846572484 -0.7182016984 -0.0170414571 0 0.6862328709 1.3933221738 0.2023350836 0 -0.599224173 0.6013366816 0.0531931128 0 -1.8302742575 1.1843559088 0.3690348139 0 -0.614504357 -0.7250369926 -0.3808770875 0 -3.0342815938 0.4963223692 0.2651434471 0 -1.7995162813 -1.4455359492 -0.4993491618 0 -2.9968981407 -0.8218459444 -0.1731732504 0 4.0718637925 0.9235635707 -1.8000233771 0 3.4338129934 -0.4927707966 -2.6994610482 0 3.1946380942 -2.7844678276 0.2404707955 0 2.190626284 -2.3058808538 -1.1425367432 0 3.886893036 -2.7479689445 -1.3926000455 0 5.3861605545 0.3141033039 0.1777094706 0 5.1986206975 -1.2943273986 0.9039638719 0 5.755681752 -1.1398673149 -0.7700424305 0 0.6252186939 2.3293453111 -0.3563631593 0 0.8479623186 1.6526857777 1.251167875 0 0.3166255645 -1.2121588738 -0.6358885586 0 -3.9694852621 0.9753339458 0.5204901484 0 -1.7855538519 -2.472538544 -0.8396099529 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H13Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkscrf=(smd,Solvent=Water) 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8909,2.8566,.9352;-4.5103,-1.7151,-.3144;2.0324,.5541,-1.6279;2.6433,-.2689,1.7004;1.8766,.7048,-.225;3.6404,-.7897,-.5128;3.397,.0631,-1.7643;2.6843,-.118,.4758;3.1928,-2.2488,-.7116;5.0847,-.7182,-.017;.6862,1.3933,.2023;-.5992,.6013,.0532;-1.8303,1.1844,.369;-.6145,-.725,-.3809;-3.0343,.4963,.2651;-1.7995,-1.4455,-.4993;-2.9969,-.8218,-.1732;4.0719,.9236,-1.8;3.4338,-.4928,-2.6995;3.1946,-2.7845,.2405;2.1906,-2.3059,-1.1425;3.8869,-2.748,-1.3926;5.3862,.3141,.1777;5.1986,-1.2943,.904;5.7557,-1.1399,-.77;.6252,2.3293,-.3564;.848,1.6527,1.2512;.3166,-1.2122,-.6359;-3.9695,.9753,.5205;-1.7856,-2.4725,-.8396; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd, 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bixlozone CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 898 A 796 A 796 1163 898 71 71 1427.7355382836 30 30 30 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 -0.0343025397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415140 0.000000 5.221387 7.048540 0.000000 5.559963 7.571316 3.482545 0.000000 4.491138 6.830562 1.419477 2.289833 0.000000 6.781410 8.205488 2.373800 2.482718 2.329675 0.000000 6.561456 8.233471 1.456647 3.561313 2.256729 1.533915 0.000000 5.476430 7.412009 2.302635 1.234565 1.349249 1.530617 2.357756 0.000000 7.390571 7.731746 3.168935 3.168578 3.269965 1.539098 2.548475 2.491803 0.000000 7.895811 9.651188 3.678252 3.018592 3.515629 1.528617 2.551763 2.522867 2.530692 0.000000 3.052813 6.077288 2.422014 2.972791 1.440051 3.742243 3.603560 2.520140 4.514771 4.883932 0.000000 2.744535 4.560444 3.123106 3.739610 2.493569 4.497783 4.423015 3.387867 4.804946 5.835462 1.517196 0.000000 1.766528 4.007074 4.393782 4.888501 3.784698 5.882449 5.756135 4.699888 6.179436 7.182274 2.530665 1.398267 0.000000 4.023589 4.020187 3.193343 3.892702 2.876512 4.257468 4.315949 3.461894 4.114199 5.710768 2.553331 1.395678 2.384585 0.000000 2.706902 2.721218 5.409104 5.905970 4.939699 6.841845 6.757818 5.755352 6.875029 8.214126 3.827634 2.446519 1.390618 2.786464 0.000000 4.535931 2.730424 4.467206 5.095289 4.267672 5.479348 5.556989 4.776839 5.060956 6.939271 3.838024 2.436327 2.769723 1.391908 2.424852 0.000000 3.997850 1.763032 5.413273 5.968905 5.107287 6.646086 6.648090 5.761324 6.374809 8.083728 4.314328 2.797415 2.383243 2.393389 1.389635 1.388922 0.000000 6.839006 9.100729 2.079763 3.964362 2.710646 2.185981 1.094122 2.861745 3.467178 2.626817 3.961390 5.035604 6.293493 5.166615 7.412473 6.463551 7.460596 0.000000 7.265054 8.384006 2.051374 4.475959 3.159399 2.216405 1.088496 3.284011 2.663316 3.157765 4.418932 5.003955 6.319734 4.671044 7.183553 5.756387 6.916969 1.795021 0.000000 7.626709 7.798550 3.998425 2.960307 3.758813 2.178322 3.488368 2.725086 1.092438 2.812106 4.873139 5.088432 6.404517 4.374574 7.040144 5.223184 6.508311 4.322342 3.735275 0.000000 6.901211 6.777695 2.905177 3.526556 3.162984 2.190257 2.730205 2.765837 1.092359 3.487532 4.213785 4.202969 5.534821 3.308769 6.093732 4.132205 5.482010 3.794819 2.693862 1.774766 0.000000 8.379276 8.528895 3.794473 4.154407 4.162436 2.160907 2.877531 3.442992 1.093021 2.728874 5.471594 5.782163 7.159088 5.037699 7.821521 5.901651 7.251450 3.698697 2.645579 1.774111 1.770676 0.000000 7.745522 10.114338 3.816431 3.190928 3.554114 2.177799 2.791262 2.752367 3.488602 1.092925 4.822307 5.993566 7.271236 6.115538 8.422867 7.428909 8.466946 2.451580 3.569428 3.795768 4.338065 3.753660 0.000000 8.215352 9.794109 4.455506 2.866278 4.038161 2.165582 3.494003 2.808713 2.746736 1.092318 5.298810 6.158925 7.472308 5.980579 8.449568 7.139053 8.279492 3.674258 4.091664 2.583929 3.776167 3.017931 1.774730 0.000000 8.794838 10.292174 4.179467 4.068027 4.329769 2.159416 2.828241 3.468400 2.793142 1.093200 5.749946 6.640357 8.015375 6.395530 9.000677 7.566223 8.778670 2.855495 3.087469 3.206991 3.769345 2.542821 1.774489 1.771009 0.000000 2.876926 6.537055 2.597777 3.879963 2.054867 4.341036 3.847229 3.304804 5.260989 5.411957 1.091790 2.157084 2.804755 3.296478 4.139829 4.488821 4.804508 3.992460 4.619810 5.754060 4.955188 6.123024 5.197403 5.969542 6.207110 0.000000 3.008396 6.519521 3.301310 2.667895 2.033670 4.107893 4.256489 2.666180 4.957047 5.017873 1.092463 2.152865 2.858399 3.233565 4.169081 4.435361 4.789051 4.498325 5.186239 5.120227 4.816930 5.965767 4.851738 5.266276 5.997446 1.758306 0.000000 4.888365 4.863693 2.654746 3.429500 2.505395 3.352799 3.519725 2.835340 3.058203 4.833331 2.761840 2.145316 3.370806 1.081352 3.867731 2.133346 3.368366 4.474185 3.806929 3.394572 2.228183 3.959562 5.356454 5.119744 5.441191 3.565896 3.471403 0.000000 2.834053 2.868473 6.388730 6.831489 5.899651 7.879967 7.766467 6.743170 7.950544 9.226836 4.685259 3.422996 2.154728 3.867767 1.081323 3.407264 2.157997 8.369633 8.205623 8.095627 7.174887 8.901999 9.385246 9.452649 10.035857 4.869653 4.919400 4.949049 0.000000 5.617898 2.876409 4.935475 5.560788 4.887177 5.690337 5.843253 5.220552 4.984998 7.138215 4.705344 3.413676 3.851714 2.153034 3.404987 1.081992 2.153202 6.838512 5.883903 5.105505 3.991184 5.705989 7.761044 7.294308 7.658400 5.394760 5.322052 2.459516 4.302006 0.000000 C12H13Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;2;5;3;4;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2342,2.8814,.0432;-4.5087,-2.0328,.0749;1.9712,.2222,-1.5397;2.405,.4499,1.9082;1.7148,.763,-.2526;3.5737,-.6191,-.0037;3.3669,-.1873,-1.461;2.5186,.2405,.6968;3.2214,-2.1012,.2155;4.9758,-.3022,.5163;.4626,1.4583,-.1037;-.7645,.5665,-.073;-2.044,1.1257,-.0014;-.6777,-.8262,-.0971;-3.1987,.3522,.0456;-1.8107,-1.6336,-.0535;-3.0596,-1.0302,.0176;3.9941,.6719,-1.717;3.4961,-.9871,-2.188;3.1899,-2.335,1.2822;2.2547,-2.3534,-.2261;3.9856,-2.7254,-.2547;5.2063,.761,.4121;5.0602,-.5756,1.5705;5.7174,-.8752,-.0465;.3871,2.1842,-.9156;.54,2.0227,.8285;.2937,-1.2979,-.1531;-4.1738,.8159,.1042;-1.7175,-2.7114,-.0749; 0.6379698 0.2007299 0.1675370 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= 796 RedAO= T EigKep= 1.02D-06 NBF= 796 NBsUse= 794 1.00D-06 EigRej= 4.01D-07 NBFU= 794 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= 892 889 892 892 892 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1590.94493639479 -1590.99599646847 -0.051060073682 -1590.99590761302 0.000088855445 -1590.99633542123 -0.000427808203 -1590.99637556041 -0.000040139180 -1590.99637880276 -0.000003242348 -1590.99637937858 -0.000000575827 -1590.99637940718 -0.000000028601 -1590.99637941294 -0.000000005752 -1590.99637941315 -0.000000000210 -1590.99637941305 0.000000000091 -1590.99637941292 0.000000000131 -1590.99637941286 0.000000000066 -1590.99637941 13 1.585697657668e+03 -6.604795953179e+03 2.000390707146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413949406 LenY= 1413142104 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. PT18152.400S Mon Oct 7 20:15:18 2024 -101.56367 -101.56137 -19.18410 -19.11118 -14.40548 -10.28549 -10.25104 -10.24785 -10.22792 -10.22447 -10.20879 -10.19938 -10.19935 -10.19238 -10.19178 -10.16037 -10.15929 -9.47846 -9.47608 -7.24221 -7.23988 -7.23380 -7.23332 -7.23136 -7.23099 -1.11973 -1.04262 -0.91806 -0.89583 -0.87839 -0.83555 -0.82937 -0.77680 -0.75539 -0.71795 -0.69421 -0.69067 -0.63483 -0.61237 -0.59388 -0.57289 -0.53034 -0.52229 -0.49864 -0.48956 -0.47441 -0.47023 -0.45631 -0.45199 -0.44404 -0.43937 -0.43263 -0.42331 -0.41726 -0.40664 -0.39774 -0.38412 -0.37992 -0.37492 -0.37248 -0.36816 -0.36035 -0.34284 -0.33248 -0.33099 -0.32723 -0.32314 -0.27991 -0.26935 -0.25538 -0.24337 -0.03726 -0.03366 -0.01267 -0.00227 0.00191 0.01127 0.01319 0.02452 0.02502 0.03017 0.03749 0.04576 0.04792 0.04977 0.05325 0.05511 0.05939 0.06416 0.06481 0.07812 0.08103 0.08303 0.08410 0.09090 0.09467 0.10008 0.10264 0.10355 0.10598 0.11176 0.11515 0.11981 0.12006 0.12281 0.12908 0.13190 0.13638 0.13887 0.14575 0.14780 0.15280 0.15344 0.16109 0.16445 0.17026 0.17624 0.17669 0.18341 0.18493 0.18838 0.19290 0.19501 0.19747 0.20085 0.20348 0.20654 0.20932 0.21257 0.21713 0.21888 0.21941 0.22733 0.22985 0.23279 0.23828 0.23931 0.24410 0.24851 0.25271 0.25648 0.26127 0.26295 0.26685 0.27146 0.27498 0.27573 0.28117 0.28542 0.29132 0.29406 0.29555 0.29684 0.30254 0.30614 0.30763 0.31029 0.31524 0.31929 0.32253 0.32619 0.32735 0.34132 0.34599 0.34892 0.35183 0.35607 0.35699 0.35949 0.36315 0.37100 0.37587 0.38389 0.38906 0.39822 0.39980 0.40429 0.40629 0.41250 0.41688 0.41983 0.42586 0.42933 0.43268 0.43457 0.43991 0.44942 0.45327 0.45746 0.45789 0.46479 0.47071 0.47531 0.48408 0.48898 0.49610 0.50115 0.50732 0.50903 0.51457 0.52746 0.53069 0.53375 0.54124 0.54471 0.55166 0.55467 0.55644 0.56606 0.56838 0.57089 0.57494 0.58240 0.58952 0.59018 0.59505 0.59814 0.60538 0.60729 0.61029 0.61325 0.61938 0.62975 0.63020 0.63320 0.64027 0.64323 0.64595 0.64930 0.65619 0.66407 0.66628 0.67662 0.68316 0.69386 0.69841 0.70160 0.70713 0.71397 0.72765 0.73208 0.73565 0.73875 0.74446 0.75441 0.76363 0.76506 0.77459 0.78038 0.78737 0.79053 0.79551 0.79910 0.80686 0.81104 0.82745 0.83299 0.83494 0.84131 0.85308 0.85590 0.87028 0.87583 0.88104 0.88783 0.90604 0.90756 0.91950 0.92478 0.92944 0.93348 0.93695 0.95663 0.96917 0.97580 0.98186 0.98798 0.99556 0.99904 1.01359 1.01373 1.01838 1.02954 1.04024 1.04534 1.05328 1.06547 1.07420 1.07803 1.08164 1.08929 1.09211 1.09770 1.10485 1.11232 1.11805 1.12022 1.12513 1.12979 1.13541 1.14286 1.14856 1.15912 1.16509 1.16811 1.16988 1.18169 1.18596 1.18713 1.19195 1.19647 1.20354 1.20726 1.21612 1.21698 1.22310 1.23316 1.23405 1.24002 1.24886 1.25361 1.26189 1.26457 1.27095 1.27473 1.28189 1.29512 1.30022 1.30465 1.30725 1.31716 1.32006 1.32300 1.32903 1.33711 1.34238 1.34861 1.35524 1.35623 1.37097 1.37590 1.38042 1.38409 1.38767 1.39829 1.40216 1.41174 1.41545 1.41920 1.43586 1.44499 1.44574 1.45496 1.46614 1.48442 1.48802 1.49431 1.49630 1.51211 1.51473 1.52054 1.53040 1.53587 1.53858 1.55297 1.56022 1.56551 1.56979 1.57476 1.59460 1.60691 1.61819 1.62224 1.62725 1.62882 1.64068 1.65660 1.66664 1.66983 1.68298 1.70273 1.71408 1.72270 1.73106 1.73788 1.75357 1.76321 1.79020 1.79318 1.80530 1.81629 1.81999 1.82864 1.84057 1.84846 1.85802 1.87327 1.88356 1.89898 1.90136 1.91080 1.92623 1.92883 1.94001 1.96989 1.98142 1.99534 2.00354 2.01223 2.01983 2.02567 2.04308 2.05212 2.06881 2.08219 2.10021 2.10617 2.11155 2.11591 2.12600 2.12854 2.14414 2.15234 2.16347 2.17269 2.18059 2.18317 2.19516 2.19804 2.21098 2.21390 2.22330 2.22695 2.24717 2.26729 2.27564 2.28820 2.30204 2.30506 2.31390 2.31595 2.33937 2.35021 2.35676 2.37418 2.38310 2.39134 2.40444 2.42378 2.43358 2.43584 2.44933 2.45355 2.47560 2.50781 2.52658 2.54535 2.56586 2.56970 2.59688 2.61778 2.63854 2.64626 2.67696 2.68941 2.71537 2.75703 2.76443 2.78383 2.78547 2.79394 2.80218 2.81157 2.81807 2.82329 2.83321 2.84056 2.85133 2.86137 2.87082 2.87726 2.87890 2.89623 2.90585 2.91358 2.92418 2.93111 2.93474 2.94386 2.95269 2.95756 2.96326 2.97455 2.97964 2.98540 2.99855 3.00354 3.03307 3.03645 3.05336 3.06042 3.08003 3.08385 3.09654 3.09979 3.12567 3.13844 3.14300 3.15777 3.17417 3.17831 3.19730 3.21104 3.21818 3.23109 3.23796 3.24311 3.25327 3.26271 3.26754 3.27349 3.27966 3.29154 3.29457 3.30363 3.31788 3.32582 3.32982 3.35628 3.36546 3.37616 3.38448 3.39778 3.41108 3.41778 3.42724 3.43279 3.45206 3.46285 3.47050 3.49430 3.50045 3.52199 3.53211 3.55428 3.55781 3.56373 3.57152 3.59479 3.60716 3.62296 3.62852 3.63129 3.66305 3.67041 3.68642 3.70627 3.72503 3.72922 3.74680 3.76135 3.77709 3.78407 3.79652 3.81797 3.82528 3.84481 3.85057 3.88196 3.88927 3.90828 3.91352 3.91759 3.94110 3.94857 3.96294 3.98693 3.99927 4.03801 4.06137 4.07545 4.09163 4.09314 4.13311 4.13923 4.16394 4.18227 4.19693 4.21919 4.22215 4.23226 4.24380 4.26944 4.28378 4.30656 4.31789 4.32512 4.33217 4.34910 4.35205 4.35918 4.36718 4.37636 4.38051 4.38673 4.39059 4.40951 4.42083 4.45160 4.45938 4.47084 4.47574 4.49962 4.51290 4.52791 4.53406 4.54947 4.55731 4.56172 4.57624 4.59467 4.61128 4.62044 4.62622 4.64562 4.66653 4.67520 4.69054 4.71310 4.74615 4.77447 4.78307 4.79699 4.81407 4.85084 4.87117 4.90273 4.95649 4.96687 4.99464 5.00632 5.04386 5.05567 5.09110 5.11389 5.13350 5.15020 5.16914 5.17251 5.19926 5.21681 5.22801 5.25685 5.26702 5.28811 5.33680 5.37402 5.42410 5.43680 5.46871 5.48044 5.50337 5.52415 5.53989 5.56363 5.58705 5.60731 5.64072 5.67703 5.73709 5.74618 5.77032 5.80178 5.81358 5.81598 5.82978 5.83652 5.84700 5.86003 5.87144 5.88055 5.92704 5.94140 5.98240 5.98489 6.14520 6.17635 6.20953 6.31883 6.40459 6.55517 6.75134 6.82696 6.99029 7.09363 7.10451 7.14099 7.17723 7.18311 7.23013 7.23595 7.26455 7.28240 7.29087 7.30824 7.32195 7.32786 7.35131 7.36690 7.38041 7.38274 7.41858 7.42079 7.43207 7.44132 7.45047 7.46424 7.59280 7.61649 7.61910 7.63523 7.65260 7.65955 7.70991 7.74134 7.77751 7.79528 7.81906 7.84721 7.85772 7.88527 7.89504 7.93934 7.95760 7.97183 8.01569 8.05433 8.09893 8.11616 8.17859 8.21079 8.23093 8.26288 8.30360 8.31244 8.35633 8.41472 8.46630 8.50124 8.64386 8.68327 8.70940 8.93032 9.35049 10.02215 10.06171 10.43715 10.66976 10.85701 11.18117 11.31737 14.43098 14.43311 14.46952 14.50322 14.50985 14.67639 14.80899 14.84081 15.09246 15.11733 24.00446 24.29913 24.40342 24.41666 24.49846 24.56787 24.93007 24.95113 25.15979 25.35074 25.39515 25.77722 26.01351 26.10252 27.04813 27.19399 28.09326 28.37362 36.14531 50.27157 50.44341 216.02854 216.07944 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 Cl Cl O O N 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 -0.401874 -0.339748 -0.702843 -0.923664 -0.267119 -0.611456 0.358101 1.126825 -0.401145 -0.349374 -0.257827 0.602696 0.753984 -0.287293 -1.109878 -0.785740 1.259943 0.146960 0.174233 0.170109 0.189206 0.158009 0.167629 0.166300 0.161823 0.209888 0.224368 0.228857 0.171366 0.167665 -0.00000 3.6107 -1.6629 -4.2099 5.7901 -105.7851 -110.5019 -126.3000 -8.2926 -13.1439 -1.0550 8.4105 3.6938 -12.1043 -8.2926 -13.1439 -1.0550 98.1818 -1.5194 -24.6192 21.4207 0.0926 -41.9258 -11.3838 -3.8814 -4.6405 -2.6342 -5852.9127 -1652.8378 -536.0084 -153.6967 -149.3820 17.5206 2.6744 -71.8331 -5.7618 -1310.7791 -1146.2819 -366.3120 -0.2957 -11.9953 -23.2447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2024-10-07T00:00:00.000 0 Single Point bixlozone CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1590.9963794 RMSD=2.238e-09 Dipole=1.290084,-0.2144093,-1.8652023 Quadrupole=4.3923485,2.5091567,-6.9015051,-2.9887046,-11.8433088,3.483026 PG=C01 [X(C12H13Cl2N1O2)] 0 -1.8908591888 2.856614289 0.9351639563 0 -4.5102963945 -1.7151332938 -0.3144017207 0 2.0324347829 0.5541007998 -1.6278566932 0 2.6432855712 -0.2689352369 1.7004452507 0 1.8766149975 0.7047730608 -0.2250267498 0 3.6404280503 -0.7897319907 -0.5127799837 0 3.3970243872 0.0630873129 -1.7643183806 0 2.6843150981 -0.1179589559 0.4758339314 0 3.1927753869 -2.248803589 -0.7116225199 0 5.0846572484 -0.7182016984 -0.0170414571 0 0.6862328709 1.3933221738 0.2023350836 0 -0.599224173 0.6013366816 0.0531931128 0 -1.8302742575 1.1843559088 0.3690348139 0 -0.614504357 -0.7250369926 -0.3808770875 0 -3.0342815938 0.4963223692 0.2651434471 0 -1.7995162813 -1.4455359492 -0.4993491618 0 -2.9968981407 -0.8218459444 -0.1731732504 0 4.0718637925 0.9235635707 -1.8000233771 0 3.4338129934 -0.4927707966 -2.6994610482 0 3.1946380942 -2.7844678276 0.2404707955 0 2.190626284 -2.3058808538 -1.1425367432 0 3.886893036 -2.7479689445 -1.3926000455 0 5.3861605545 0.3141033039 0.1777094706 0 5.1986206975 -1.2943273986 0.9039638719 0 5.755681752 -1.1398673149 -0.7700424305 0 0.6252186939 2.3293453111 -0.3563631593 0 0.8479623186 1.6526857777 1.251167875 0 0.3166255645 -1.2121588738 -0.6358885586 0 -3.9694852621 0.9753339458 0.5204901484 0 -1.7855538519 -2.472538544 -0.8396099529