Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization chlozolinate CONF25 octanol EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 85 85 544 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H11Cl2NO5)] C1[X(C13H11Cl2NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 321.0487999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3523,.3347,2.6166;3.5851,.3992,-2.6953;-2.1189,-1.2811,1.2892;-4.057,.4405,-1.0915;-1.1357,1.5832,-.4278;-3.2512,-1.6498,-1.0738;-.1862,-2.3183,1.7013;-.2714,-.3097,.5642;-2.558,-.1047,.6277;-1.2618,.5476,.1601;-3.3277,.7889,1.5812;-3.3437,-.546,-.6116;-.7954,-1.4062,1.2347;1.1134,-.1002,.367;1.5989,.0162,-.9254;1.9435,.0019,1.4725;-4.8174,.2039,-2.2977;3.2944,.2139,1.2581;2.9541,.245,-1.0961;3.8194,.3421,-.0183;-5.6055,1.452,-2.5936;-2.721,1.0033,2.4609;-3.5823,1.7337,1.1063;-4.2482,.3019,1.9021;.9386,-.081,-1.7764;1.5436,-.0742,2.4746;-4.1282,-.0348,-3.1102;-5.4772,-.6516,-2.1428;4.8765,.5139,-.1684;-6.1891,1.292,-3.5007;-6.3022,1.6893,-1.7882;-4.9567,2.3124,-2.762; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484749/Gau-1823294.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484749/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 chlozolinate CONF25 octanol 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7261 1.7261 1.4192 1.3305 1.3086 1.4454 1.1975 1.2002 1.192 1.3708 1.388 1.4144 1.5245 1.5166 1.5323 1.0899 1.0877 1.0897 1.3856 1.3861 1.3848 1.0815 1.3842 1.0816 1.5055 1.0918 1.0915 1.386 1.3856 1.0815 1.0903 1.091 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.5069 117.9951 111.3298 125.005 123.6402 103.5687 110.6311 107.2652 111.8573 108.1261 114.7044 127.5553 127.5975 104.8469 109.9292 110.858 110.5212 108.1666 108.6899 108.6094 126.4478 111.037 122.4687 124.3574 108.7225 126.9188 119.0491 119.0843 121.8601 118.1496 120.8295 121.0167 118.1789 120.8143 121.005 107.6801 108.9486 109.141 111.4363 111.1726 108.4166 119.1422 119.0896 121.7663 119.1244 119.0848 121.7885 118.2487 120.845 120.9063 108.7874 111.6859 111.8948 107.7168 107.7981 108.7971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 29 -1.6397 -121.6462 112.5748 -179.0075 1.3852 -0.0527 177.5023 176.7172 -62.2854 55.9265 179.2795 -0.5321 1.0505 -178.761 -0.48 179.9255 177.7776 -1.817 -60.4721 118.6119 121.5096 -59.4064 -178.5441 1.2673 -59.3773 120.4341 67.8611 -112.3275 54.9419 174.483 -65.0361 -59.9641 59.5771 -179.942 176.4275 -64.0313 56.4496 164.2735 -18.0576 -84.6108 93.0581 40.9664 -141.3647 178.8637 -1.8677 -0.1938 179.0748 -179.663 -0.1567 -0.6058 178.9005 -179.8081 0.75 0.9247 -178.5172 -179.6036 0.8925 0.8911 -178.6128 -179.8548 -61.091 61.1536 60.7192 179.483 -58.2724 -60.3481 58.4157 -179.3397 -179.8701 0.0955 -0.366 179.5997 -179.9206 0.1138 -0.4785 179.5559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 565 A 544 A 878 565 1940.9901905221 32 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= 544 RedAO= T EigKep= 1.24D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 6.30D-07 NBFU= 543 Berny optimization. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00505 0.00619 0.00692 0.00987 0.01139 0.01597 0.01951 0.02048 0.02275 0.02277 0.02281 0.02284 0.02285 0.02288 0.02291 0.02308 0.02770 0.03249 0.04640 0.04938 0.05428 0.05554 0.05710 0.05891 0.05931 0.05978 0.06135 0.07777 0.09276 0.11301 0.13541 0.14684 0.15423 0.15862 0.15986 0.16000 0.16002 0.16005 0.16034 0.16054 0.16133 0.18922 0.19189 0.22443 0.23352 0.23528 0.24225 0.24827 0.24907 0.24982 0.25000 0.25005 0.25037 0.25112 0.25359 0.26957 0.27882 0.29291 0.30511 0.31831 0.32135 0.32924 0.34575 0.34628 0.34711 0.34749 0.34814 0.34846 0.34970 0.35134 0.35803 0.35805 0.35845 0.37834 0.39375 0.43231 0.43591 0.43856 0.45428 0.48070 0.48138 0.48186 0.48520 0.52878 0.56205 0.64250 1.02834 1.06522 1.12003 -3.40640346e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.32256 3.32255 2.72586 2.54482 2.49603 2.77459 2.27786 2.28346 2.26643 2.61462 2.64806 2.69946 2.90000 2.87551 2.91686 2.06265 2.05857 2.06196 2.63029 2.63042 2.62513 2.04309 2.62528 2.04338 2.85213 2.06300 2.06254 2.62895 2.62854 2.04363 2.06638 2.06529 2.06505 1.94001 2.04749 1.94245 2.17889 2.16177 1.80615 1.91936 1.88173 1.95866 1.89037 1.99647 2.22424 2.22316 1.83577 1.90711 1.91479 1.91315 1.90951 1.91017 1.90908 2.20301 1.92864 2.15104 2.16679 1.89940 2.21696 2.07029 2.08276 2.13010 2.05818 2.10746 2.11755 2.05720 2.10824 2.11774 1.86752 1.88039 1.88204 1.96331 1.96331 1.90343 2.07725 2.07366 2.13224 2.07675 2.07498 2.13143 2.05710 2.11275 2.11334 1.90346 1.93713 1.93683 1.89153 1.89229 1.90152 -0.04069 -2.13620 1.95958 -3.12317 0.02667 -0.03129 3.07719 -3.13008 -1.01505 1.03717 3.10955 -0.02604 -0.01922 3.12837 0.00122 -3.13182 3.13015 -0.00290 -0.95722 2.17515 2.19876 -0.95206 -3.09636 0.03924 -1.02788 2.10771 1.19276 -1.95483 0.97132 3.06471 -1.12188 -1.02905 1.06434 -3.12225 3.09153 -1.09827 0.99833 2.88668 -0.28685 -1.45279 1.65686 0.74592 -2.42761 3.12671 -0.01631 -0.00539 3.13477 -3.13986 0.00402 -0.00782 3.13606 -3.13677 0.01313 0.00626 -3.12703 -3.13577 0.01417 0.00352 -3.12972 3.13988 -1.06064 1.05646 1.07821 -3.12231 -1.00520 -1.07961 1.00305 3.12016 -3.14018 0.00168 -0.00692 3.13494 -3.14047 0.00086 -0.00718 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-0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00006 0.00009 0.00004 -0.00002 -0.00003 -0.00010 -0.00009 0.00012 0.00011 0.00012 0.00007 0.00006 0.00009 0.00008 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00008 -0.00007 -0.00012 -0.00011 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00003 -0.00030 -0.00029 -0.00032 -0.00031 -0.00030 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00006 -0.00003 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32257 3.32256 2.72590 2.54483 2.49602 2.77464 2.27786 2.28345 2.26643 2.61460 2.64803 2.69948 2.90001 2.87548 2.91686 2.06266 2.05858 2.06196 2.63030 2.63043 2.62513 2.04309 2.62528 2.04338 2.85211 2.06299 2.06254 2.62896 2.62855 2.04362 2.06639 2.06529 2.06505 1.94000 2.04747 1.94247 2.17888 2.16177 1.80614 1.91933 1.88173 1.95865 1.89036 1.99653 2.22426 2.22314 1.83577 1.90712 1.91483 1.91317 1.90948 1.91015 1.90905 2.20301 1.92865 2.15103 2.16678 1.89940 2.21697 2.07029 2.08277 2.13009 2.05818 2.10745 2.11755 2.05720 2.10824 2.11774 1.86753 1.88036 1.88203 1.96331 1.96331 1.90346 2.07725 2.07366 2.13225 2.07674 2.07498 2.13144 2.05709 2.11275 2.11335 1.90345 1.93715 1.93685 1.89151 1.89227 1.90153 -0.04064 -2.13611 1.95962 -3.12320 0.02664 -0.03139 3.07709 -3.12996 -1.01494 1.03729 3.10962 -0.02598 -0.01913 3.12845 0.00120 -3.13185 3.13010 -0.00295 -0.95726 2.17511 2.19874 -0.95207 -3.09643 0.03917 -1.02800 2.10760 1.19269 -1.95489 0.97128 3.06467 -1.12192 -1.02905 1.06433 -3.12226 3.09150 -1.09830 0.99830 2.88639 -0.28714 -1.45310 1.65655 0.74562 -2.42791 3.12672 -0.01631 -0.00539 3.13477 -3.13987 0.00401 -0.00783 3.13605 -3.13676 0.01314 0.00627 -3.12701 -3.13576 0.01418 0.00353 -3.12971 3.13985 -1.06069 1.05645 1.07821 -3.12233 -1.00518 -1.07966 1.00299 3.12013 -3.14018 0.00168 -0.00692 3.13494 -3.14048 0.00084 -0.00719 3.13414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000956 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.191298e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7582 1.7582 1.4425 1.3467 1.3208 1.4683 1.2054 1.2084 1.1993 1.3836 1.4013 1.4285 1.5346 1.5217 1.5435 1.0915 1.0894 1.0911 1.3919 1.392 1.3892 1.0812 1.3892 1.0813 1.5093 1.0917 1.0915 1.3912 1.391 1.0814 1.0935 1.0929 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.1543 117.3124 111.2942 124.8411 123.8604 103.4849 109.971 107.8151 112.2231 108.3101 114.3895 127.4398 127.3776 105.1816 109.2691 109.7093 109.6152 109.4067 109.4446 109.3821 126.223 110.5029 123.2457 124.148 108.8278 127.0223 118.6186 119.3336 122.0456 117.9249 120.7486 121.3264 117.8689 120.7933 121.3377 107.0011 107.7382 107.8332 112.4892 112.4894 109.0585 119.0177 118.8121 122.1684 118.9888 118.8874 122.1221 117.8631 121.0514 121.0855 109.0602 110.9892 110.972 108.3768 108.4202 108.9493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 -2.3316 -122.3954 112.2758 -178.9445 1.5279 -1.7928 176.3098 -179.3402 -58.1583 59.4252 178.1642 -1.4919 -1.1013 179.2425 0.0701 -179.4403 179.3442 -0.1662 -54.8445 124.627 125.9795 -54.549 -177.4081 2.2483 -58.8934 120.763 68.3399 -112.0037 55.6526 175.5951 -64.2789 -58.9604 60.982 -178.8919 177.1313 -62.9262 57.1999 165.3947 -16.4356 -83.2386 94.9312 42.7381 -139.0921 179.1474 -0.9345 -0.309 179.6091 -179.9009 0.2303 -0.4482 179.683 -179.7236 0.7522 0.3588 -179.1654 -179.6665 0.812 0.2016 -179.3199 179.9018 -60.7703 60.5309 61.7771 -178.895 -57.5938 -61.8572 57.4707 178.7719 -179.919 0.0961 -0.3965 179.6185 -179.9359 0.0491 -0.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0353083183 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3523,.3347,2.6166;3.5851,.3992,-2.6953;-2.1189,-1.281,1.2892;-4.057,.4405,-1.0915;-1.1357,1.5832,-.4278;-3.2512,-1.6498,-1.0738;-.1862,-2.3183,1.7013;-.2714,-.3097,.5642;-2.558,-.1047,.6277;-1.2618,.5476,.1601;-3.3277,.7889,1.5812;-3.3437,-.546,-.6116;-.7954,-1.4062,1.2347;1.1134,-.1002,.367;1.5989,.0162,-.9254;1.9435,.0019,1.4724;-4.8174,.2039,-2.2977;3.2944,.2139,1.2581;2.9541,.245,-1.0961;3.8194,.3421,-.0183;-5.6055,1.452,-2.5936;-2.721,1.0033,2.4609;-3.5822,1.7337,1.1063;-4.2482,.3019,1.9021;.9386,-.081,-1.7764;1.5436,-.0742,2.4746;-4.1282,-.0348,-3.1102;-5.4772,-.6516,-2.1428;4.8765,.5139,-.1684;-6.1891,1.292,-3.5007;-6.3022,1.6893,-1.7883;-4.9567,2.3124,-2.762; 0.000000 5.367466 0.000000 6.800743 7.157901 0.000000 9.191194 7.808678 3.519577 0.000000 6.398934 5.369335 3.481221 3.206246 0.000000 8.681623 7.318637 2.646028 2.240350 3.917267 0.000000 5.336164 6.398332 2.231874 5.513089 4.545018 4.188343 0.000000 5.099717 5.098987 2.209612 4.199346 2.305293 3.654788 2.309747 0.000000 7.204222 7.002411 1.419197 2.345225 2.446616 2.400664 3.417328 2.296583 0.000000 6.131756 5.627416 2.313764 3.064471 1.197522 3.210707 3.427240 1.370816 1.524523 0.000000 7.762796 8.138030 2.414736 2.792270 3.077666 3.605856 4.420176 3.403249 1.516598 2.519088 0.000000 8.391993 7.296830 2.377602 1.308604 3.072891 1.200225 4.296531 3.298013 1.532323 2.475020 2.567212 0.000000 5.607119 6.155798 1.330535 4.411297 3.437540 3.379233 1.191986 1.387982 2.273542 2.278106 3.369100 3.262252 0.000000 3.967431 3.966963 3.562679 5.399318 2.919668 4.850423 2.896440 1.414393 3.680604 2.470648 4.689145 4.584977 2.470239 0.000000 4.497639 2.687759 4.517745 5.674245 3.190844 5.130426 3.941700 2.413172 4.439221 3.105557 5.581395 4.984398 3.524572 1.385557 0.000000 2.687468 4.497009 4.264126 6.540014 3.948821 6.016290 3.157757 2.414110 4.581246 3.506268 5.330702 5.709414 3.088828 1.386142 2.422540 0.000000 10.404379 8.414131 4.727809 1.445376 4.353567 2.717927 6.618272 5.396253 3.709221 4.336000 4.196142 2.361612 5.589853 6.509015 6.564087 7.743630 0.000000 1.726130 3.968380 5.616071 7.721053 4.933884 7.194132 4.327081 3.670273 5.894822 4.698496 6.654854 6.938101 4.399106 2.376845 2.771512 1.384169 8.856876 0.000000 3.968358 1.726099 5.809792 7.013771 4.354767 6.488102 4.925213 3.669882 5.785866 4.409436 6.850147 6.365697 4.713586 2.376561 1.384847 2.770913 7.863866 2.378867 0.000000 2.688302 2.687862 6.293463 7.949751 5.124573 7.421207 5.106842 4.183163 6.425522 5.088460 7.337487 7.242253 5.091467 2.768835 2.420621 2.420136 8.933535 1.386040 1.385619 0.000000 11.293998 9.251316 5.890835 2.382741 4.968621 4.180216 7.875990 6.444223 4.699792 5.221964 4.801848 3.610637 6.779587 7.504609 7.533185 8.696175 1.505523 9.776363 8.773043 9.833281 0.000000 7.106606 8.168167 2.636989 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0295,-1.5565,-.6369;-3.0586,3.3802,.4514;1.6866,-2.0678,.7136;4.0462,.4012,-.3018;1.0671,.6189,-1.4639;3.2781,-.1558,1.7453;-.3235,-2.4299,1.6588;.0028,-.7347,.095;2.2641,-1.1396,-.2274;1.0719,-.2711,-.651;2.8695,-1.8972,-1.4;3.264,-.2492,.5407;.3791,-1.8115,.9089;-1.3223,-.204,.0394;-1.5047,1.1582,.26;-2.3866,-1.0554,-.2429;5.0023,1.3584,.2686;-3.662,-.5068,-.2915;-2.797,1.6621,.1848;-3.8932,.8495,-.0854;5.7549,1.9721,-.8868;2.1064,-2.5355,-1.849;3.2346,-1.1909,-2.1446;3.6983,-2.514,-1.0488;-.6635,1.7994,.484;-2.2211,-2.1099,-.416;4.4341,2.0975,.8367;5.6567,.8116,.9498;-4.8931,1.2585,-.1334;6.4779,2.6947,-.4985;6.2985,1.209,-1.4494;5.0742,2.4944,-1.5636; 0.4281754 0.1362093 0.1140517 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 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= 544 RedAO= T EigKep= 1.28D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.14D-07 NBFU= 543 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 1.61537111e+00 4.83990044e-01 -1.58656720e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009150361 0.001108570 0.011449682 0.005444169 0.001339468 -0.013740524 -0.010098573 -0.009001780 0.008691582 -0.002934299 0.009934212 0.003058042 0.001295699 0.013438722 -0.007183695 -0.000228644 -0.014077253 -0.006895507 0.007998554 -0.012138222 0.006389770 0.002573913 0.000358676 -0.000905848 -0.005837124 0.007703283 -0.001859588 -0.003330081 -0.002924229 0.001618437 -0.002998573 0.003189520 0.004210939 0.003375304 0.003487653 0.004732585 0.001813913 0.001280829 -0.000298020 0.005137891 0.001304272 -0.000685335 -0.003493929 -0.001210348 -0.004229024 -0.002246777 -0.000029843 0.004848751 -0.006069982 -0.001623439 -0.009551730 -0.004545294 -0.000552166 -0.005755061 -0.002792392 -0.000773619 0.006749685 0.005065402 0.000865246 -0.000610645 -0.002005521 0.002847694 -0.001071686 0.002025094 -0.000975808 0.000750385 0.000335936 0.000239274 -0.002718444 -0.000601224 -0.001866389 -0.000535601 -0.000483857 0.000439274 0.000349123 -0.000327411 -0.000524714 -0.000047961 0.001956238 -0.000585609 0.001061396 0.001005380 -0.001109074 0.001873915 0.000234079 0.000025265 -0.000046771 -0.001134607 -0.000564098 -0.002048473 -0.000162626 -0.000233336 0.001888211 0.001878981 0.000627967 0.000511410 0.014077253 0.004752574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1853.69190095799 -1853.69190297663 -0.000002018636 -1853.69190299275 -0.000000016117 -1853.69190299600 -0.000000003256 -1853.69190299895 -0.000000002946 -1853.69190299889 0.000000000057 -1853.69190299885 0.000000000039 -1853.69190299892 -0.000000000065 -1853.69190299890 0.000000000019 -1853.69190300 9 1.847904866936e+03 -8.222561170420e+03 2.593376609679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414928618 LenY= 1414608828 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) PT56366.600S 2024-09-11T15:03:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.373711 0.382595 0.025372 0.052354 -0.310438 -0.279110 -0.378152 0.547349 -0.895642 0.149307 -0.454311 0.409709 0.428950 -1.960180 -0.122395 -0.260474 -0.023486 0.828605 0.953057 -1.027663 -0.513215 0.194483 0.214604 0.207546 0.191829 0.191072 0.191149 0.190216 0.206489 0.168131 0.158256 0.160283 -0.00000 -101.56886 -101.56881 -19.20488 -19.19066 -19.14905 -19.14286 -19.13978 -14.40845 -10.36608 -10.33249 -10.32875 -10.29065 -10.26166 -10.26163 -10.25634 -10.23441 -10.20958 -10.20852 -10.20842 -10.18385 -10.16463 -9.48341 -9.48335 -7.24806 -7.24801 -7.23825 -7.23819 -7.23783 -7.23778 -1.16873 -1.13475 -1.09741 -1.07364 -1.04880 -0.99678 -0.92378 -0.88848 -0.84779 -0.83264 -0.78308 -0.77865 -0.75971 -0.70733 -0.68993 -0.67838 -0.65162 -0.62384 -0.61350 -0.59003 -0.56581 -0.55160 -0.52907 -0.52180 -0.51139 -0.50257 -0.50116 -0.49627 -0.47971 -0.46793 -0.45727 -0.45448 -0.44513 -0.44100 -0.42993 -0.42635 -0.42199 -0.41130 -0.40877 -0.40355 -0.40063 -0.39681 -0.37819 -0.37102 -0.36953 -0.35423 -0.34281 -0.33934 -0.33592 -0.32963 -0.32788 -0.31943 -0.31302 -0.30245 -0.27449 -0.26726 -0.06227 -0.04536 -0.04326 -0.01826 -0.01363 -0.00108 0.01046 0.01319 0.01900 0.02262 0.02690 0.02887 0.03394 0.03996 0.04532 0.05001 0.05025 0.05188 0.05905 0.06211 0.06571 0.07296 0.07697 0.07906 0.08341 0.08668 0.09175 0.09354 0.09691 0.09916 0.10026 0.10173 0.10841 0.10985 0.11160 0.12015 0.12198 0.12456 0.12730 0.13032 0.13311 0.13788 0.14027 0.14676 0.15292 0.15463 0.16073 0.16110 0.16500 0.16829 0.17288 0.17713 0.17910 0.18281 0.18737 0.18827 0.19289 0.19361 0.19664 0.19782 0.20249 0.20932 0.21091 0.21764 0.21936 0.22054 0.22261 0.22750 0.22936 0.23374 0.23922 0.24216 0.24595 0.24776 0.24851 0.25236 0.25816 0.25971 0.26190 0.26380 0.26810 0.27356 0.27807 0.28122 0.28521 0.28705 0.28859 0.29375 0.30554 0.31094 0.31439 0.31546 0.32085 0.32354 0.32533 0.33175 0.33641 0.33882 0.34772 0.34831 0.35027 0.35791 0.36594 0.36719 0.37311 0.38126 0.38435 0.39088 0.39197 0.40093 0.40636 0.40940 0.41785 0.42303 0.43035 0.44340 0.44386 0.44887 0.45090 0.45918 0.46262 0.46749 0.47252 0.48153 0.48595 0.48732 0.50461 0.51025 0.52437 0.52573 0.53811 0.54141 0.54616 0.55179 0.55933 0.56162 0.56737 0.57549 0.58559 0.58839 0.59736 0.61196 0.61601 0.62270 0.63412 0.63816 0.64032 0.64510 0.64828 0.65530 0.66368 0.66720 0.67100 0.67400 0.68147 0.68686 0.69297 0.69688 0.70175 0.71060 0.71529 0.72624 0.73665 0.74582 0.75023 0.75741 0.76324 0.77270 0.78497 0.79773 0.80363 0.82266 0.83513 0.83943 0.84716 0.85068 0.85545 0.85990 0.86158 0.86534 0.86866 0.88791 0.89010 0.89822 0.91067 0.92129 0.93612 0.94330 0.94836 0.95176 0.95415 0.96747 0.97608 0.99720 1.00961 1.01292 1.02534 1.02754 1.04082 1.05230 1.06404 1.08479 1.09194 1.09363 1.09783 1.11854 1.13565 1.14464 1.16384 1.17167 1.17582 1.18289 1.18458 1.19276 1.20213 1.21177 1.21697 1.22151 1.23648 1.24731 1.25188 1.25728 1.26135 1.27202 1.27863 1.28196 1.30161 1.31564 1.31981 1.33524 1.34993 1.36604 1.39243 1.40886 1.41356 1.41945 1.44094 1.46082 1.46545 1.48010 1.49291 1.50752 1.51996 1.52686 1.52980 1.54690 1.55845 1.56113 1.57165 1.57855 1.58623 1.59463 1.59594 1.60405 1.60912 1.61485 1.62530 1.64090 1.64926 1.65344 1.67140 1.67768 1.68953 1.69915 1.71049 1.72235 1.73778 1.74823 1.75589 1.76931 1.78225 1.79944 1.81375 1.81887 1.83365 1.84323 1.86076 1.87229 1.88733 1.90599 1.91415 1.92127 1.93671 1.95535 1.96135 1.97847 1.98900 1.99969 2.00951 2.01559 2.02564 2.03468 2.05277 2.06330 2.08646 2.09127 2.10414 2.11899 2.14173 2.14567 2.17192 2.17943 2.18681 2.21214 2.25385 2.25962 2.27552 2.28514 2.29161 2.31374 2.33878 2.34443 2.35367 2.40919 2.44404 2.45397 2.46152 2.47156 2.49883 2.50382 2.51318 2.51963 2.54179 2.55591 2.55807 2.56057 2.57149 2.59418 2.59852 2.61725 2.62734 2.63448 2.65102 2.65381 2.66148 2.67609 2.68454 2.68782 2.71990 2.72749 2.74902 2.75131 2.76442 2.77555 2.78202 2.79791 2.80465 2.81417 2.83057 2.84419 2.85097 2.85180 2.85886 2.87729 2.89912 2.90623 2.91211 2.93918 2.94712 2.95550 2.96788 2.99910 3.00520 3.03043 3.04006 3.06960 3.09951 3.10371 3.15065 3.16209 3.17219 3.18705 3.21469 3.22127 3.25232 3.27645 3.29001 3.33893 3.34626 3.36303 3.36578 3.37600 3.41717 3.45001 3.49189 3.51333 3.56448 3.57468 3.60813 3.62064 3.71660 3.71772 3.78963 3.80016 3.81229 3.81378 3.82286 3.82536 3.83059 3.89810 3.96236 3.98379 4.03380 4.08694 4.09551 4.10257 4.11127 4.13406 4.16053 4.24100 4.29214 4.81863 4.83046 4.98452 5.04453 5.05173 5.06753 5.08581 5.10737 5.18135 5.22771 5.27222 5.36479 5.40866 5.61582 5.72174 5.78546 5.86815 5.93513 9.75980 9.78658 23.51908 23.73592 23.82575 23.84680 23.85694 23.86186 23.89723 23.93172 23.95647 23.97839 24.04616 24.05124 24.13984 25.81765 25.82492 26.08661 26.17728 26.59749 26.60676 35.54339 49.90144 49.91968 49.99218 49.99747 50.05906 215.74906 215.78083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.380323 0.392638 0.014959 0.037077 -0.302827 -0.272410 -0.375913 0.516874 -0.756768 0.062577 -0.447815 0.318624 0.416568 -1.800601 -0.249323 -0.302767 -0.018728 0.848576 1.046563 -1.076348 -0.526693 0.195942 0.213629 0.208804 0.196150 0.194144 0.192429 0.193116 0.209865 0.170135 0.159838 0.161362 -0.00000 1.68320701e+00 6.45172814e-01 -1.51942939e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2783 1.6399 -3.8620 5.9923 -110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741 22.7511 -5.8065 -16.9446 3.0143 -6.2765 14.5741 179.7520 12.7523 -15.0253 43.9189 49.8563 -22.7050 -4.1615 6.0926 -25.5260 13.4526 -7785.0366 -2435.9839 -749.5143 148.9648 -47.0316 58.5441 75.9069 -33.9634 30.0348 -1747.2272 -1660.2724 -553.7266 32.6621 3.5796 -7.3745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1853.691903 2.177E-9 6.329E-6 16.0902976,-18.0212392,1.9309416,-6.2660278,3.5849869,5.4884926 C01 [X(C13H11Cl2N1O5)] -1.6228689 1.6433502 -0.4730712 -0.000003320 0.000006567 0.000004094 0.000000990 -0.000001744 0.000004807 0.000002521 -0.000006626 0.000008397 0.000004857 -0.000007426 0.000013660 -0.000002716 0.000004420 -0.000005017 -0.000000995 0.000008616 0.000007294 0.000002329 -0.000002068 0.000007422 -0.000016836 -0.000002031 0.000007615 -0.000012230 0.000010679 -0.000004737 0.000011779 -0.000007490 0.000002924 0.000008665 -0.000006825 -0.000010373 0.000002816 -0.000007276 -0.000013856 0.000002486 0.000013845 -0.000003919 -0.000003056 0.000002623 0.000002929 0.000002620 0.000000844 0.000002382 0.000000095 0.000003731 0.000002730 -0.000007405 -0.000004664 -0.000021671 0.000003105 0.000004202 0.000011018 0.000000818 0.000001270 -0.000006216 0.000003740 0.000003422 0.000004300 0.000009225 -0.000011359 0.000001790 -0.000003130 0.000006367 0.000000233 -0.000003725 0.000003528 -0.000001048 -0.000004103 0.000003524 -0.000001126 0.000001165 -0.000001981 0.000002080 -0.000002660 0.000006034 0.000003368 0.000003429 -0.000004439 0.000000447 0.000001826 -0.000002727 0.000000399 -0.000000759 0.000002255 0.000004676 0.000000181 -0.000006485 -0.000008462 -0.000001702 -0.000004197 -0.000008239 -0.000000012 -0.000004588 -0.000007901 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4766,.1601,2.5454;3.4762,.5925,-2.7698;-2.139,-1.2786,1.3816;-4.0751,.4272,-1.0754;-1.1731,1.6001,-.3858;-3.3067,-1.6933,-1.0096;-.1763,-2.2897,1.818;-.2819,-.2917,.6252;-2.5934,-.1036,.6791;-1.2911,.5589,.2101;-3.3872,.7903,1.6206;-3.3757,-.5712,-.5667;-.798,-1.3893,1.3269;1.1113,-.0811,.3899;1.5444,.114,-.9184;1.9904,-.0657,1.469;-4.8132,.1682,-2.3179;3.3383,.1436,1.2056;2.8995,.3354,-1.1289;3.8175,.3507,-.0839;-5.5072,1.4543,-2.6951;-2.7754,1.0285,2.4925;-3.6616,1.7117,1.1083;-4.2918,.2717,1.9423;.844,.0915,-1.7417;1.631,-.2145,2.4779;-4.0926,-.1541,-3.0719;-5.5159,-.6447,-2.126;4.87,.518,-.2677;-6.0681,1.2991,-3.6209;-6.2078,1.7642,-1.9157;-4.7829,2.2557,-2.8604; Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization chlozolinate CONF25 octanol EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4766,.1601,2.5454;3.4762,.5925,-2.7698;-2.139,-1.2786,1.3816;-4.0751,.4272,-1.0754;-1.1731,1.6001,-.3858;-3.3067,-1.6933,-1.0096;-.1763,-2.2897,1.818;-.2819,-.2917,.6252;-2.5934,-.1036,.6791;-1.2911,.5589,.2101;-3.3872,.7903,1.6206;-3.3757,-.5712,-.5667;-.798,-1.3893,1.3269;1.1113,-.0811,.3899;1.5444,.114,-.9184;1.9904,-.0657,1.469;-4.8132,.1682,-2.3179;3.3383,.1436,1.2056;2.8995,.3354,-1.1289;3.8175,.3507,-.0839;-5.5072,1.4543,-2.6951;-2.7754,1.0285,2.4925;-3.6616,1.7117,1.1083;-4.2918,.2717,1.9423;.844,.0915,-1.7417;1.631,-.2145,2.4779;-4.0926,-.1541,-3.0719;-5.5159,-.6447,-2.126;4.87,.518,-.2677;-6.0681,1.2991,-3.6209;-6.2078,1.7642,-1.9157;-4.7829,2.2557,-2.8604; Optimization chlozolinate CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7582 1.7582 1.4425 1.3467 1.3208 1.4683 1.2054 1.2084 1.1993 1.3836 1.4013 1.4285 1.5346 1.5217 1.5435 1.0915 1.0894 1.0911 1.3919 1.392 1.3892 1.0812 1.3892 1.0813 1.5093 1.0917 1.0915 1.3912 1.391 1.0814 1.0935 1.0929 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.1543 117.3124 111.2942 124.8411 123.8604 103.4849 109.971 107.8151 112.2231 108.3101 114.3895 127.4398 127.3776 105.1816 109.2691 109.7093 109.6152 109.4067 109.4446 109.3821 126.223 110.5029 123.2457 124.148 108.8278 127.0223 118.6186 119.3336 122.0456 117.9249 120.7486 121.3264 117.8689 120.7933 121.3377 107.0011 107.7382 107.8332 112.4892 112.4894 109.0585 119.0177 118.8121 122.1684 118.9888 118.8874 122.1221 117.8631 121.0514 121.0855 109.0602 110.9892 110.972 108.3768 108.4202 108.9493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 29 -2.3316 -122.3954 112.2758 -178.9445 1.5279 -1.7928 176.3098 -179.3402 -58.1583 59.4252 178.1642 -1.4919 -1.1013 179.2425 0.0701 -179.4403 179.3442 -0.1662 -54.8445 124.627 125.9795 -54.549 -177.4081 2.2483 -58.8934 120.763 68.3399 -112.0037 55.6526 175.5951 -64.2789 -58.9604 60.982 -178.8919 177.1313 -62.9262 57.1999 165.3947 -16.4356 -83.2386 94.9312 42.7381 -139.0921 179.1474 -0.9345 -0.309 179.6091 -179.9009 0.2303 -0.4482 179.683 -179.7236 0.7522 0.3588 -179.1654 -179.6665 0.812 0.2016 -179.3199 179.9018 -60.7703 60.5309 61.7771 -178.895 -57.5938 -61.8572 57.4707 178.7719 -179.919 0.0961 -0.3965 179.6185 -179.9359 0.0491 -0.4113 179.5737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00276 0.00279 0.00347 0.00454 0.00535 0.00844 0.01268 0.01683 0.01711 0.01753 0.01836 0.02121 0.02379 0.02450 0.02596 0.02973 0.03050 0.03102 0.04165 0.04317 0.04378 0.04452 0.04461 0.04498 0.04964 0.05962 0.06185 0.06336 0.08439 0.09427 0.11298 0.11461 0.12093 0.12108 0.12259 0.12487 0.12611 0.13463 0.15238 0.15513 0.15663 0.16023 0.16570 0.16608 0.18137 0.18335 0.18676 0.19269 0.20798 0.20966 0.21331 0.21701 0.22426 0.22750 0.23158 0.24215 0.25199 0.25224 0.25580 0.27804 0.28922 0.29921 0.30658 0.32313 0.33410 0.33508 0.33605 0.33647 0.33935 0.34210 0.34300 0.34741 0.35010 0.35412 0.35881 0.36512 0.36555 0.36588 0.36942 0.40377 0.42586 0.44207 0.46843 0.46904 0.47055 0.51210 0.83743 0.84575 0.87777 Angle between quadratic step and forces= 78.48 degrees. 1 2 0.00030316 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.32256 3.32255 2.72586 2.54482 2.49603 2.77459 2.27786 2.28346 2.26643 2.61462 2.64806 2.69946 2.90000 2.87551 2.91686 2.06265 2.05857 2.06196 2.63029 2.63042 2.62513 2.04309 2.62528 2.04338 2.85213 2.06300 2.06254 2.62895 2.62854 2.04363 2.06638 2.06529 2.06505 1.94001 2.04749 1.94245 2.17889 2.16177 1.80615 1.91936 1.88173 1.95866 1.89037 1.99647 2.22424 2.22316 1.83577 1.90711 1.91479 1.91315 1.90951 1.91017 1.90908 2.20301 1.92864 2.15104 2.16679 1.89940 2.21696 2.07029 2.08276 2.13010 2.05818 2.10746 2.11755 2.05720 2.10824 2.11774 1.86752 1.88039 1.88204 1.96331 1.96331 1.90343 2.07725 2.07366 2.13224 2.07675 2.07498 2.13143 2.05710 2.11275 2.11334 1.90346 1.93713 1.93683 1.89153 1.89229 1.90152 -0.04069 -2.13620 1.95958 -3.12317 0.02667 -0.03129 3.07719 -3.13008 -1.01505 1.03717 3.10955 -0.02604 -0.01922 3.12837 0.00122 -3.13182 3.13015 -0.00290 -0.95722 2.17515 2.19876 -0.95206 -3.09636 0.03924 -1.02788 2.10771 1.19276 -1.95483 0.97132 3.06471 -1.12188 -1.02905 1.06434 -3.12225 3.09153 -1.09827 0.99833 2.88668 -0.28685 -1.45279 1.65686 0.74592 -2.42761 3.12671 -0.01631 -0.00539 3.13477 -3.13986 0.00402 -0.00782 3.13606 -3.13677 0.01313 0.00626 -3.12703 -3.13577 0.01417 0.00352 -3.12972 3.13988 -1.06064 1.05646 1.07821 -3.12231 -1.00520 -1.07961 1.00305 3.12016 -3.14018 0.00168 -0.00692 3.13494 -3.14047 0.00086 -0.00718 3.13415 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -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 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00000 -0.00001 0.00008 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00004 0.00000 0.00008 0.00002 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00015 0.00022 0.00014 -0.00005 -0.00006 -0.00017 -0.00015 0.00043 0.00043 0.00044 0.00012 0.00016 0.00003 0.00006 -0.00007 -0.00008 0.00003 0.00001 0.00002 0.00003 -0.00009 -0.00008 -0.00015 -0.00018 -0.00021 -0.00024 -0.00014 -0.00017 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00051 -0.00049 -0.00053 -0.00051 -0.00053 -0.00051 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00006 -0.00001 -0.00002 -0.00004 0.00001 -0.00008 -0.00010 -0.00005 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00000 -0.00001 0.00008 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00004 0.00000 0.00008 0.00002 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00015 0.00022 0.00014 -0.00005 -0.00006 -0.00017 -0.00015 0.00043 0.00043 0.00044 0.00012 0.00016 0.00003 0.00006 -0.00007 -0.00008 0.00003 0.00001 0.00002 0.00003 -0.00009 -0.00008 -0.00015 -0.00018 -0.00021 -0.00024 -0.00014 -0.00017 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00051 -0.00049 -0.00053 -0.00051 -0.00053 -0.00051 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00006 -0.00001 -0.00002 -0.00004 0.00001 -0.00008 -0.00010 -0.00005 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 3.32255 3.32254 2.72592 2.54482 2.49602 2.77467 2.27787 2.28345 2.26644 2.61459 2.64804 2.69948 2.90001 2.87547 2.91686 2.06266 2.05858 2.06197 2.63030 2.63043 2.62514 2.04309 2.62528 2.04338 2.85210 2.06299 2.06254 2.62896 2.62855 2.04363 2.06639 2.06529 2.06505 1.94000 2.04747 1.94247 2.17888 2.16176 1.80613 1.91933 1.88173 1.95862 1.89037 1.99655 2.22426 2.22313 1.83578 1.90712 1.91483 1.91318 1.90947 1.91015 1.90904 2.20301 1.92867 2.15101 2.16679 1.89941 2.21696 2.07030 2.08276 2.13009 2.05819 2.10745 2.11754 2.05721 2.10823 2.11774 1.86753 1.88036 1.88200 1.96332 1.96332 1.90347 2.07726 2.07367 2.13223 2.07675 2.07498 2.13142 2.05710 2.11274 2.11334 1.90345 1.93716 1.93685 1.89150 1.89226 1.90153 -0.04055 -2.13598 1.95973 -3.12322 0.02661 -0.03146 3.07704 -3.12965 -1.01462 1.03760 3.10968 -0.02588 -0.01919 3.12843 0.00115 -3.13190 3.13017 -0.00289 -0.95720 2.17518 2.19867 -0.95214 -3.09650 0.03906 -1.02809 2.10747 1.19262 -1.95500 0.97129 3.06467 -1.12192 -1.02902 1.06436 -3.12223 3.09153 -1.09828 0.99832 2.88617 -0.28735 -1.45332 1.65635 0.74539 -2.42812 3.12672 -0.01631 -0.00540 3.13476 -3.13988 0.00400 -0.00783 3.13605 -3.13675 0.01314 0.00629 -3.12700 -3.13576 0.01418 0.00354 -3.12971 3.13984 -1.06070 1.05645 1.07820 -3.12235 -1.00519 -1.07969 1.00295 3.12011 -3.14019 0.00168 -0.00692 3.13494 -3.14049 0.00084 -0.00719 3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001114 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.553449e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7582 1.7582 1.4425 1.3467 1.3208 1.4683 1.2054 1.2084 1.1993 1.3836 1.4013 1.4285 1.5346 1.5217 1.5435 1.0915 1.0894 1.0911 1.3919 1.392 1.3892 1.0812 1.3892 1.0813 1.5093 1.0917 1.0915 1.3912 1.391 1.0814 1.0935 1.0929 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.1543 117.3124 111.2942 124.8411 123.8604 103.4849 109.971 107.8151 112.2231 108.3101 114.3895 127.4398 127.3776 105.1816 109.2691 109.7093 109.6152 109.4067 109.4446 109.3821 126.223 110.5029 123.2457 124.148 108.8278 127.0223 118.6186 119.3336 122.0456 117.9249 120.7486 121.3264 117.8689 120.7933 121.3377 107.0011 107.7382 107.8332 112.4892 112.4894 109.0585 119.0177 118.8121 122.1684 118.9888 118.8874 122.1221 117.8631 121.0514 121.0855 109.0602 110.9892 110.972 108.3768 108.4202 108.9493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 -2.3316 -122.3954 112.2758 -178.9445 1.5279 -1.7928 176.3098 -179.3402 -58.1583 59.4252 178.1642 -1.4919 -1.1013 179.2425 0.0701 -179.4403 179.3442 -0.1662 -54.8445 124.627 125.9795 -54.549 -177.4081 2.2483 -58.8934 120.763 68.3399 -112.0037 55.6526 175.5951 -64.2789 -58.9604 60.982 -178.8919 177.1313 -62.9262 57.1999 165.3947 -16.4356 -83.2386 94.9312 42.7381 -139.0921 179.1474 -0.9345 -0.309 179.6091 -179.9009 0.2303 -0.4482 179.683 -179.7236 0.7522 0.3588 -179.1654 -179.6665 0.812 0.2016 -179.3199 179.9018 -60.7703 60.5309 61.7771 -178.895 -57.5938 -61.8572 57.4707 178.7719 -179.919 0.0961 -0.3965 179.6185 -179.9359 0.0491 -0.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 878 565 85 85 1927.6185560370 32 32 32 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 -0.0353316900 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.425863 0.000000 6.869567 7.229539 0.000000 9.290476 7.740769 3.562993 0.000000 6.525713 5.321110 3.513364 3.205105 0.000000 8.755195 7.370990 2.693181 2.256335 3.973388 0.000000 5.308428 6.534211 2.250590 5.563625 4.580468 4.260387 0.000000 5.151200 5.141127 2.234977 4.218631 2.322735 3.713025 2.329367 0.000000 7.316979 7.015700 1.442463 2.356969 2.460472 2.426453 3.452370 2.319802 0.000000 6.235335 5.622079 2.338402 3.069254 1.205392 3.259281 3.455857 1.383600 1.534614 0.000000 7.943080 8.149914 2.428056 2.805945 3.095776 3.618326 4.453695 3.435768 1.521652 2.537092 0.000000 8.478091 7.290798 2.413624 1.320842 3.098104 1.208355 4.344688 3.327156 1.543536 2.495168 2.576370 0.000000 5.630910 6.243412 1.346662 4.450820 3.465631 3.441696 1.199345 1.401292 2.301354 2.299166 3.397165 3.301410 0.000000 4.003767 4.003814 3.603035 5.413254 2.940459 4.906757 2.928306 1.428493 3.716031 2.492641 4.744497 4.613843 2.496964 0.000000 4.538540 2.718183 4.560381 5.630362 3.142744 5.177643 4.028190 2.425420 4.440846 3.084067 5.587918 4.979964 3.576102 1.391892 0.000000 2.718644 4.539651 4.304749 6.595945 4.027730 6.070568 3.124452 2.434410 4.651529 3.569749 5.447421 5.761407 3.089888 1.391959 2.435348 0.000000 10.485866 8.312557 4.788641 1.468251 4.362790 2.728817 6.681966 5.422755 3.739459 4.353029 4.234636 2.383291 5.642036 6.518734 6.510063 7.790025 0.000000 1.758222 4.003045 5.661667 7.761485 5.000604 7.241346 4.318310 3.692145 5.960144 4.753360 6.769244 6.980580 4.412885 2.382310 2.780323 1.389237 8.880451 0.000000 4.002310 1.758219 5.856184 6.975417 4.328728 6.530530 5.003584 3.686685 5.799524 4.405024 6.876775 6.365230 4.762125 2.382890 1.389161 2.781435 7.805688 2.383048 0.000000 2.717422 2.718274 6.346872 7.954955 5.153435 7.469238 5.151623 4.209588 6.472149 5.121275 7.416647 7.268039 5.130443 2.781142 2.432986 2.433786 8.917032 1.391180 1.390962 0.000000 11.349711 9.024965 5.952596 2.393652 4.913163 4.194106 7.924971 6.432505 4.722581 5.197865 4.853936 3.629919 6.814665 7.461858 7.394506 8.710031 1.509281 9.755837 8.624340 9.746128 0.000000 7.303975 8.183155 2.638505 3.844592 3.343475 4.467097 4.268526 3.383351 2.145466 2.762800 1.091509 3.503965 3.333770 4.556092 5.579526 4.995714 5.294635 6.309963 6.767533 7.110783 5.878450 0.000000 8.408484 8.199948 3.366696 2.566978 2.904685 4.025532 5.353667 3.958386 2.149456 2.784710 1.089350 2.845771 4.226534 5.148764 5.810503 5.935782 3.930311 7.173957 7.067317 7.694780 4.235407 1.779955 0.000000 8.789816 9.091092 2.711503 3.029455 4.112272 3.680354 4.849090 4.258080 2.149599 3.476656 1.091143 2.800811 3.917127 5.632684 6.501491 6.308993 4.293229 7.666594 7.819927 8.358953 4.937746 1.781835 1.779385 0.000000 5.619647 2.869919 4.531109 4.975298 2.860542 4.577138 4.402607 2.648921 4.208852 2.930277 5.449448 4.430045 3.782313 2.155238 1.081159 3.412864 5.687000 3.861438 2.158795 3.414269 6.565373 5.648566 5.571991 6.323005 0.000000 2.870903 5.620925 4.067885 6.752606 4.399656 6.223430 2.829840 2.664202 4.592852 3.778931 5.189203 5.870596 2.933482 2.155891 3.413299 1.081309 8.042095 2.159105 3.862715 3.415142 8.972218 4.578400 5.796365 5.966845 4.303326 0.000000 10.251054 7.611475 4.991464 2.079480 4.337706 2.690701 6.618886 5.311183 4.039832 4.373577 4.838275 2.638962 5.632901 6.250534 6.040256 7.591435 1.091691 8.579203 7.273559 8.470653 2.174906 5.839218 4.597922 5.036189 5.118520 7.972714 0.000000 11.059839 9.099579 4.910045 2.080519 5.189125 2.688208 6.839100 5.923539 4.086844 4.975425 4.541715 2.649063 5.893689 7.111004 7.202871 8.342862 1.091451 9.492988 8.530788 9.605880 2.174724 5.625003 4.410374 4.346173 6.413861 8.512344 1.777976 0.000000 2.862986 2.865117 7.421224 8.981909 6.140333 8.502891 6.139869 5.291027 7.548889 6.179724 8.474763 8.322650 6.189295 3.862583 3.412669 3.413065 9.904073 2.157994 2.158153 1.081441 10.698421 8.144385 8.723846 9.427770 4.308524 4.308819 9.415032 10.614691 0.000000 12.268337 9.608147 6.863502 3.348446 5.875161 4.837237 8.784953 7.351197 5.703612 6.167991 5.909253 4.480576 7.712491 8.338743 8.164431 9.628545 2.133430 10.635302 9.357217 10.542034 1.093481 6.949060 5.322296 5.929593 7.264044 9.937999 2.513174 2.513557 11.467165 0.000000 11.688999 9.791970 6.056934 2.653786 5.264630 4.603477 8.170367 6.767549 4.825531 5.490548 4.627060 3.910900 7.051634 7.892418 7.988438 9.056252 2.157324 10.173344 9.252315 10.288872 1.092905 5.635211 3.953570 4.558820 7.249584 9.201506 3.080805 2.515105 11.268879 1.773039 0.000000 10.924901 8.425387 6.121744 2.651510 4.425406 4.604228 7.985546 6.236778 4.784128 4.949692 4.916721 3.902860 6.833651 7.125040 6.956517 8.367190 2.157013 9.324511 8.105930 9.236063 1.092777 5.847188 4.159735 5.219441 6.131643 8.702782 2.515645 3.080310 10.144977 1.773420 1.778836 0.000000 C13H11Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0295,-1.5565,-.6369;-3.0586,3.3802,.4514;1.6866,-2.0678,.7136;4.0462,.4012,-.3018;1.0671,.6189,-1.4639;3.2781,-.1558,1.7453;-.3235,-2.4299,1.6588;.0028,-.7347,.095;2.2641,-1.1396,-.2274;1.0719,-.2711,-.651;2.8695,-1.8972,-1.4;3.264,-.2492,.5407;.3791,-1.8115,.9089;-1.3223,-.204,.0394;-1.5047,1.1582,.26;-2.3866,-1.0554,-.2429;5.0023,1.3584,.2686;-3.662,-.5068,-.2915;-2.797,1.6621,.1848;-3.8932,.8495,-.0854;5.7549,1.9721,-.8868;2.1064,-2.5355,-1.849;3.2346,-1.1909,-2.1446;3.6983,-2.514,-1.0488;-.6635,1.7994,.484;-2.2211,-2.1099,-.416;4.4341,2.0975,.8367;5.6567,.8116,.9498;-4.8931,1.2585,-.1334;6.4779,2.6947,-.4985;6.2985,1.209,-1.4494;5.0742,2.4944,-1.5636; 0.4281754 0.1362093 0.1140517 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= 544 RedAO= T EigKep= 1.28D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.14D-07 NBFU= 543 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.69190299889 -1853.69190300 1 1.847904867104e+03 -8.222561170190e+03 2.593376609281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414928618 LenY= 1414608828 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9908 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= 760000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.93D-14 1.01D-09 XBig12= 2.09D+02 6.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.93D-14 1.01D-09 XBig12= 3.83D+01 1.34D+00. 96 vectors produced by pass 2 Test12= 3.93D-14 1.01D-09 XBig12= 3.41D-01 7.03D-02. 96 vectors produced by pass 3 Test12= 3.93D-14 1.01D-09 XBig12= 2.10D-03 5.74D-03. 96 vectors produced by pass 4 Test12= 3.93D-14 1.01D-09 XBig12= 9.02D-06 3.17D-04. 87 vectors produced by pass 5 Test12= 3.93D-14 1.01D-09 XBig12= 1.89D-08 1.13D-05. 51 vectors produced by pass 6 Test12= 3.93D-14 1.01D-09 XBig12= 3.00D-11 4.46D-07. 4 vectors produced by pass 7 Test12= 3.93D-14 1.01D-09 XBig12= 4.01D-14 1.78D-08. 1 vectors produced by pass 8 Test12= 3.93D-14 1.01D-09 XBig12= 2.99D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 623 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.011 14.072 278.607 -5.151 -3.094 199.522 318.902 16.102 317.673 -4.772 -6.852 234.885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45989.400S 2024-09-11T16:40:05.000 -101.56886 -101.56881 -19.20488 -19.19066 -19.14905 -19.14286 -19.13978 -14.40845 -10.36608 -10.33249 -10.32875 -10.29065 -10.26166 -10.26163 -10.25634 -10.23441 -10.20958 -10.20852 -10.20842 -10.18385 -10.16463 -9.48341 -9.48335 -7.24806 -7.24801 -7.23825 -7.23819 -7.23783 -7.23778 -1.16873 -1.13475 -1.09741 -1.07364 -1.04880 -0.99678 -0.92378 -0.88848 -0.84779 -0.83264 -0.78308 -0.77865 -0.75971 -0.70733 -0.68993 -0.67838 -0.65162 -0.62384 -0.61350 -0.59003 -0.56581 -0.55160 -0.52907 -0.52180 -0.51139 -0.50257 -0.50116 -0.49627 -0.47971 -0.46793 -0.45727 -0.45448 -0.44513 -0.44100 -0.42993 -0.42635 -0.42199 -0.41130 -0.40877 -0.40355 -0.40063 -0.39681 -0.37819 -0.37102 -0.36953 -0.35423 -0.34281 -0.33934 -0.33592 -0.32963 -0.32788 -0.31943 -0.31302 -0.30245 -0.27449 -0.26726 -0.06227 -0.04536 -0.04326 -0.01826 -0.01363 -0.00108 0.01046 0.01319 0.01900 0.02262 0.02690 0.02887 0.03394 0.03996 0.04532 0.05001 0.05025 0.05188 0.05905 0.06211 0.06571 0.07296 0.07697 0.07906 0.08341 0.08668 0.09175 0.09354 0.09691 0.09916 0.10026 0.10173 0.10841 0.10985 0.11160 0.12015 0.12198 0.12456 0.12730 0.13032 0.13311 0.13788 0.14027 0.14676 0.15292 0.15463 0.16073 0.16110 0.16500 0.16829 0.17288 0.17713 0.17910 0.18281 0.18737 0.18827 0.19289 0.19361 0.19664 0.19782 0.20249 0.20932 0.21091 0.21764 0.21936 0.22054 0.22261 0.22750 0.22936 0.23374 0.23922 0.24216 0.24595 0.24776 0.24851 0.25236 0.25816 0.25971 0.26190 0.26380 0.26810 0.27356 0.27807 0.28122 0.28521 0.28705 0.28859 0.29375 0.30554 0.31094 0.31439 0.31546 0.32085 0.32354 0.32533 0.33175 0.33641 0.33882 0.34772 0.34831 0.35027 0.35791 0.36594 0.36719 0.37311 0.38126 0.38435 0.39088 0.39197 0.40093 0.40636 0.40940 0.41785 0.42303 0.43035 0.44340 0.44386 0.44887 0.45090 0.45918 0.46262 0.46749 0.47252 0.48153 0.48595 0.48732 0.50461 0.51025 0.52437 0.52573 0.53811 0.54141 0.54616 0.55179 0.55933 0.56162 0.56737 0.57549 0.58559 0.58839 0.59736 0.61196 0.61601 0.62270 0.63412 0.63816 0.64032 0.64510 0.64828 0.65530 0.66368 0.66720 0.67100 0.67400 0.68147 0.68686 0.69297 0.69688 0.70175 0.71060 0.71529 0.72624 0.73665 0.74582 0.75023 0.75741 0.76324 0.77270 0.78497 0.79773 0.80363 0.82266 0.83513 0.83943 0.84716 0.85068 0.85545 0.85990 0.86158 0.86534 0.86866 0.88791 0.89010 0.89822 0.91067 0.92129 0.93612 0.94330 0.94836 0.95176 0.95415 0.96747 0.97608 0.99720 1.00961 1.01292 1.02534 1.02754 1.04082 1.05230 1.06404 1.08479 1.09194 1.09363 1.09783 1.11854 1.13565 1.14464 1.16384 1.17167 1.17582 1.18289 1.18458 1.19276 1.20213 1.21177 1.21697 1.22151 1.23648 1.24731 1.25188 1.25728 1.26135 1.27202 1.27863 1.28196 1.30161 1.31564 1.31981 1.33524 1.34993 1.36604 1.39243 1.40886 1.41356 1.41945 1.44094 1.46082 1.46545 1.48010 1.49291 1.50752 1.51996 1.52686 1.52980 1.54690 1.55845 1.56113 1.57165 1.57855 1.58623 1.59463 1.59594 1.60405 1.60912 1.61485 1.62530 1.64090 1.64926 1.65344 1.67140 1.67768 1.68953 1.69915 1.71049 1.72235 1.73778 1.74823 1.75589 1.76931 1.78225 1.79944 1.81375 1.81887 1.83365 1.84323 1.86076 1.87229 1.88733 1.90599 1.91415 1.92127 1.93671 1.95535 1.96135 1.97847 1.98900 1.99969 2.00951 2.01559 2.02564 2.03468 2.05277 2.06330 2.08646 2.09127 2.10414 2.11899 2.14173 2.14567 2.17192 2.17943 2.18681 2.21214 2.25385 2.25962 2.27552 2.28514 2.29161 2.31374 2.33878 2.34443 2.35367 2.40919 2.44404 2.45397 2.46152 2.47156 2.49883 2.50382 2.51318 2.51963 2.54179 2.55591 2.55807 2.56057 2.57149 2.59418 2.59852 2.61725 2.62734 2.63448 2.65102 2.65381 2.66148 2.67609 2.68454 2.68782 2.71990 2.72749 2.74902 2.75131 2.76442 2.77555 2.78202 2.79791 2.80465 2.81417 2.83057 2.84419 2.85097 2.85180 2.85886 2.87729 2.89912 2.90623 2.91211 2.93918 2.94712 2.95550 2.96788 2.99910 3.00520 3.03043 3.04006 3.06960 3.09951 3.10371 3.15065 3.16209 3.17219 3.18705 3.21469 3.22127 3.25232 3.27645 3.29001 3.33893 3.34626 3.36303 3.36578 3.37600 3.41717 3.45001 3.49189 3.51333 3.56448 3.57468 3.60813 3.62064 3.71660 3.71772 3.78963 3.80016 3.81229 3.81378 3.82286 3.82536 3.83059 3.89810 3.96236 3.98379 4.03380 4.08694 4.09551 4.10257 4.11127 4.13406 4.16053 4.24100 4.29214 4.81863 4.83046 4.98452 5.04453 5.05173 5.06753 5.08581 5.10737 5.18135 5.22771 5.27222 5.36479 5.40866 5.61582 5.72174 5.78546 5.86815 5.93513 9.75980 9.78658 23.51908 23.73592 23.82575 23.84680 23.85694 23.86186 23.89723 23.93172 23.95647 23.97839 24.04616 24.05124 24.13984 25.81765 25.82492 26.08661 26.17728 26.59749 26.60676 35.54339 49.90144 49.91968 49.99218 49.99747 50.05906 215.74906 215.78083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.380323 0.392638 0.014959 0.037077 -0.302827 -0.272410 -0.375913 0.516874 -0.756768 0.062577 -0.447815 0.318624 0.416568 -1.800601 -0.249323 -0.302767 -0.018728 0.848576 1.046563 -1.076348 -0.526693 0.195942 0.213629 0.208804 0.196150 0.194144 0.192429 0.193116 0.209865 0.170135 0.159838 0.161362 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O O N C C C C C C C C C C C C C 0.380323 0.392638 0.014959 0.037077 -0.302827 -0.272410 -0.375913 0.516874 -0.756768 0.062577 0.170560 0.318624 0.416568 -1.800601 -0.053173 -0.108622 0.366817 0.848576 1.046563 -0.866483 -0.035358 -0.00000 1.68320716e+00 6.45173035e-01 -1.51942955e+00 3.05010804e+02 1.40715864e+01 2.78606812e+02 -5.15138775e+00 -3.09398566e+00 1.99522084e+02 -8.9523 -3.8955 -0.0001 0.0015 0.0020 11.9897 16.5724 21.6653 34.0956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1116 21.5427 33.8750 62.0036 68.7149 74.4351 90.4031 121.5174 143.9990 162.4781 167.3415 187.7254 207.7150 234.7854 237.6004 261.4419 270.3355 284.6644 293.1764 301.1172 322.5401 381.9588 401.0787 409.9180 433.8894 463.6631 499.9541 539.1054 561.1151 575.2609 642.0295 659.7735 687.3303 700.5588 748.5859 765.1780 794.1096 799.9128 816.9411 831.6526 868.8921 883.9768 898.0945 902.9643 910.4507 972.6357 978.1154 1014.0018 1017.9117 1066.1051 1129.9466 1133.9958 1139.6471 1144.0374 1161.4192 1169.8288 1178.1318 1227.6909 1237.4023 1276.2506 1287.3689 1302.5086 1339.1549 1395.9130 1397.4942 1414.7288 1426.3780 1460.9507 1471.4084 1473.4834 1473.8498 1480.8444 1482.3726 1501.5592 1609.4034 1624.7239 1748.2375 1759.1695 1841.2456 3035.0440 3053.7471 3064.5830 3099.5379 3106.0654 3124.6568 3130.5550 3151.3969 3218.6029 3221.7577 3222.4720 4.7605 8.9361 6.2706 7.9127 8.8348 3.5236 3.7017 6.4702 4.5288 7.4985 8.3221 4.6908 4.7077 2.4139 1.3071 4.3642 1.9933 3.0034 4.3816 7.8771 5.1796 6.3735 11.3493 4.4018 9.2489 7.2488 5.6480 5.1347 6.3822 5.7646 12.3849 7.1867 2.6018 6.2826 8.0708 11.6157 8.2362 6.8617 3.4954 1.3546 3.2054 1.6575 1.4573 1.5828 3.6763 2.9637 2.6175 6.0513 2.4960 5.8064 2.5734 2.6783 1.8471 2.0725 3.2674 1.5326 5.3249 4.6327 4.9463 5.1359 1.9519 1.1025 2.3553 2.6383 1.4324 1.4053 1.3943 2.7385 1.0368 3.0558 1.1208 1.0772 1.0629 1.0879 6.9152 6.1223 12.4303 12.8769 12.8905 1.0351 1.0347 1.0580 1.1056 1.1013 1.1098 1.1053 1.1032 1.0937 1.0944 1.0939 0.0007 0.0024 0.0042 0.0179 0.0246 0.0115 0.0178 0.0563 0.0553 0.1166 0.1373 0.0974 0.1197 0.0784 0.0435 0.1758 0.0858 0.1434 0.2219 0.4208 0.3175 0.5478 1.0757 0.4358 1.0259 0.9182 0.8318 0.8792 1.1839 1.1240 3.0078 1.8432 0.7242 1.8167 2.6647 4.0070 3.0601 2.5868 1.3744 0.5520 1.4258 0.7631 0.6926 0.7603 1.7955 1.6519 1.4754 3.6659 1.5237 3.8883 1.9359 2.0292 1.4135 1.5982 2.5967 1.2357 4.3546 4.1140 4.4622 4.9288 1.9059 1.1020 2.4887 3.0289 1.6482 1.6572 1.6714 3.4438 1.3226 3.9090 1.4345 1.3917 1.3761 1.4452 10.5533 9.5219 22.3838 23.4789 25.7480 5.6177 5.6851 5.8545 6.2581 6.2603 6.3839 6.3821 6.4553 6.6757 6.6929 6.6928 1.3957 0.8102 0.8855 0.4544 0.2341 2.0264 0.4887 8.1459 4.2740 1.4803 2.0944 8.6001 0.2891 0.1426 1.8321 0.4387 5.8223 3.8817 1.8347 0.9958 23.7974 7.1651 21.1924 1.8049 14.7547 14.7684 0.6088 0.1994 18.3748 3.9588 27.4946 10.3813 35.1320 40.9109 65.3349 29.6253 123.2089 56.6974 20.2406 1.0356 44.8441 53.9731 1.6230 3.7878 17.3461 11.8742 46.3901 0.6914 98.7086 62.7692 21.3339 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22 0.118808e+01 0.074847 0.172341 23 0.116871e+01 0.067707 0.155900 24 0.116053e+01 0.064658 0.148880 25 0.114053e+01 0.057108 0.131495 26 0.111948e+01 0.049015 0.112862 27 0.109839e+01 0.040758 0.093850 28 0.108010e+01 0.033463 0.077052 29 0.107145e+01 0.029972 0.069013 30 0.106642e+01 0.027929 0.064310 0.100000e+01 0.000000 0.000000 0.236700e+09 8.374199 19.282305 0.106415e+08 7.027003 16.180272 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2783 1.6399 -3.8620 5.9923 -110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741 22.7511 -5.8065 -16.9446 3.0143 -6.2765 14.5741 179.7520 12.7523 -15.0253 43.9189 49.8563 -22.7050 -4.1615 6.0926 -25.5260 13.4526 -7785.0366 -2435.9839 -749.5143 148.9648 -47.0316 58.5441 75.9069 -33.9634 30.0348 -1747.2272 -1660.2724 -553.7266 32.6621 3.5796 -7.3745 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1853.691903 4.327E-9 6.328E-6 0.2266919 0.2466539 -1853.4452491 -1853.4443049 -1853.5169231 16.0902982,-18.0212391,1.9309409,-6.2660276,3.5849861,5.4884932 C01 [X(C13H11Cl2N1O5)] -1.622869 1.6433504 -0.4730714 -0.5403755 -0.0073508 -0.4716635 -0.017093 -0.078797 0.0032459 -0.4860085 0.0012248 -0.6894784 -0.2431804 -0.0535488 0.2831525 -0.0510751 -0.0957434 0.1346402 0.3066046 0.1315 -0.9528594 -1.913664 0.4340736 -0.1463372 0.3312307 -0.8360437 0.2389218 -0.0038929 0.2464116 -0.5661086 -1.1717603 0.5794351 -0.7323858 0.5705596 -1.1338187 0.3219029 -0.9339836 0.4185119 -1.2292722 -0.7414071 -0.1119597 0.0379118 0.2827751 -1.5315661 0.5445304 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0.018491 -0.0574991 -0.0343976 -0.1375542 -0.0095712 -0.2843775 0.7455983 -0.1314149 0.3925508 -0.0284863 0.4075652 -0.0539663 0.4953629 -0.1929804 0.9439154 0.8373182 0.0293347 0.7033951 0.0677689 -0.0164003 -0.0348603 0.7109323 -0.0139426 1.0180076 0.3835756 0.1131843 -0.4332165 0.0645045 0.0174225 -0.2334852 -0.4622945 -0.2132039 1.4220515 -0.214931 -0.0058187 -0.0836632 -0.0055484 -0.0909428 0.0496714 -0.0701093 0.0356543 -0.5919575 0.0254673 0.0595794 -0.0784127 0.0694018 -0.0082316 0.0616656 -0.0849987 0.0369347 0.0193458 0.0158297 -0.0044318 -0.0830056 -0.0029156 0.0996963 -0.0526153 -0.0676739 -0.0640767 -0.041406 0.0875271 0.0378863 0.0100415 0.0714838 0.0073678 0.0520328 0.0228495 0.0596758 0.0581788 -0.0395923 -0.0572953 0.0706682 -0.058358 0.0399674 -0.0029221 0.0758211 -0.0166395 0.0781158 0.1061066 -0.015442 -0.0307771 0.00423 0.1864439 0.0055348 -0.048662 -0.0003954 0.0894724 0.1326387 -0.0054741 0.0133476 -0.0170021 0.1862506 0.015383 0.031871 0.005598 0.0778633 -0.0873362 0.0876694 0.0641312 0.0422766 0.0540052 -0.0499705 -0.0258213 -0.0010828 -0.0599455 -0.0235589 -0.0499859 -0.0442787 -0.0999791 -0.0448811 0.0171522 -0.0205546 0.1094179 -0.0181692 0.068569 -0.0177571 0.0085704 -0.0173764 0.185929 0.0137629 0.0125205 0.0072573 0.1323686 0.0374083 0.0078352 -0.1097807 0.0053965 0.0607247 -0.0318474 -0.118105 -0.0187968 -0.0652505 -0.0003201 0.06064 0.1023978 0.0613242 0.0328456 -0.0036529 0.1366481 -0.0566064 -0.0316204 -0.0332117 -0.1208532 0.0285847 -0.0657142 -0.0653178 0.0434497 0.0266201 0.0173929 0.1072858 299.4473256|-4.337911|208.3073667|17.4890129|-26.3032133|275.3850067 -0.000003319 0.000006567 0.000004097 0.000000991 -0.000001743 0.000004803 0.000002532 -0.000006629 0.000008398 0.000004856 -0.000007425 0.000013660 -0.000002717 0.000004412 -0.000005011 -0.000000996 0.000008619 0.000007294 0.000002337 -0.000002079 0.000007428 -0.000016834 -0.000002046 0.000007624 -0.000012227 0.000010672 -0.000004734 0.000011772 -0.000007469 0.000002911 0.000008664 -0.000006825 -0.000010371 0.000002821 -0.000007279 -0.000013853 0.000002462 0.000013866 -0.000003931 -0.000003034 0.000002627 0.000002928 0.000002622 0.000000846 0.000002382 0.000000093 0.000003731 0.000002727 -0.000007412 -0.000004666 -0.000021674 0.000003100 0.000004200 0.000011010 0.000000809 0.000001264 -0.000006198 0.000003741 0.000003422 0.000004297 0.000009224 -0.000011359 0.000001791 -0.000003130 0.000006367 0.000000233 -0.000003725 0.000003529 -0.000001048 -0.000004103 0.000003524 -0.000001126 0.000001165 -0.000001981 0.000002080 -0.000002660 0.000006034 0.000003367 0.000003431 -0.000004440 0.000000446 0.000001828 -0.000002725 0.000000400 -0.000000761 0.000002255 0.000004677 0.000000182 -0.000006485 -0.000008462 -0.000001701 -0.000004197 -0.000008240 -0.000000011 -0.000004587 -0.000007901 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4766,.1601,2.5454;3.4762,.5925,-2.7698;-2.139,-1.2786,1.3816;-4.0751,.4272,-1.0754;-1.1731,1.6001,-.3858;-3.3067,-1.6933,-1.0096;-.1763,-2.2897,1.818;-.2819,-.2917,.6252;-2.5934,-.1036,.6791;-1.2911,.5589,.2101;-3.3872,.7903,1.6206;-3.3757,-.5712,-.5667;-.798,-1.3893,1.3269;1.1113,-.0811,.3899;1.5444,.114,-.9184;1.9904,-.0657,1.469;-4.8132,.1682,-2.3179;3.3383,.1436,1.2056;2.8995,.3354,-1.1289;3.8175,.3507,-.0839;-5.5072,1.4543,-2.6951;-2.7754,1.0285,2.4925;-3.6616,1.7117,1.1083;-4.2918,.2717,1.9423;.844,.0915,-1.7417;1.631,-.2145,2.4779;-4.0926,-.1541,-3.0719;-5.5159,-.6447,-2.126;4.87,.518,-.2677;-6.0681,1.2991,-3.6209;-6.2078,1.7642,-1.9157;-4.7829,2.2557,-2.8604; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4766,.1601,2.5454;3.4762,.5925,-2.7698;-2.139,-1.2786,1.3816;-4.0751,.4272,-1.0754;-1.1731,1.6001,-.3858;-3.3067,-1.6933,-1.0096;-.1763,-2.2897,1.818;-.2819,-.2917,.6252;-2.5934,-.1036,.6791;-1.2911,.5589,.2101;-3.3872,.7903,1.6206;-3.3757,-.5712,-.5667;-.798,-1.3893,1.3269;1.1113,-.0811,.3899;1.5444,.114,-.9184;1.9904,-.0657,1.469;-4.8132,.1682,-2.3179;3.3383,.1436,1.2056;2.8995,.3354,-1.1289;3.8175,.3507,-.0839;-5.5072,1.4543,-2.6951;-2.7754,1.0285,2.4925;-3.6616,1.7117,1.1083;-4.2918,.2717,1.9423;.844,.0915,-1.7417;1.631,-.2145,2.4779;-4.0926,-.1541,-3.0719;-5.5159,-.6447,-2.126;4.87,.518,-.2677;-6.0681,1.2991,-3.6209;-6.2078,1.7642,-1.9157;-4.7829,2.2557,-2.8604; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction chlozolinate CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 878 565 85 85 1927.6185560370 32 32 32 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 -0.0353316900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.425863 0.000000 6.869567 7.229539 0.000000 9.290476 7.740769 3.562993 0.000000 6.525713 5.321110 3.513364 3.205105 0.000000 8.755195 7.370990 2.693181 2.256335 3.973388 0.000000 5.308428 6.534211 2.250590 5.563625 4.580468 4.260387 0.000000 5.151200 5.141127 2.234977 4.218631 2.322735 3.713025 2.329367 0.000000 7.316979 7.015700 1.442463 2.356969 2.460472 2.426453 3.452370 2.319802 0.000000 6.235335 5.622079 2.338402 3.069254 1.205392 3.259281 3.455857 1.383600 1.534614 0.000000 7.943080 8.149914 2.428056 2.805945 3.095776 3.618326 4.453695 3.435768 1.521652 2.537092 0.000000 8.478091 7.290798 2.413624 1.320842 3.098104 1.208355 4.344688 3.327156 1.543536 2.495168 2.576370 0.000000 5.630910 6.243412 1.346662 4.450820 3.465631 3.441696 1.199345 1.401292 2.301354 2.299166 3.397165 3.301410 0.000000 4.003767 4.003814 3.603035 5.413254 2.940459 4.906757 2.928306 1.428493 3.716031 2.492641 4.744497 4.613843 2.496964 0.000000 4.538540 2.718183 4.560381 5.630362 3.142744 5.177643 4.028190 2.425420 4.440846 3.084067 5.587918 4.979964 3.576102 1.391892 0.000000 2.718644 4.539651 4.304749 6.595945 4.027730 6.070568 3.124452 2.434410 4.651529 3.569749 5.447421 5.761407 3.089888 1.391959 2.435348 0.000000 10.485866 8.312557 4.788641 1.468251 4.362790 2.728817 6.681966 5.422755 3.739459 4.353029 4.234636 2.383291 5.642036 6.518734 6.510063 7.790025 0.000000 1.758222 4.003045 5.661667 7.761485 5.000604 7.241346 4.318310 3.692145 5.960144 4.753360 6.769244 6.980580 4.412885 2.382310 2.780323 1.389237 8.880451 0.000000 4.002310 1.758219 5.856184 6.975417 4.328728 6.530530 5.003584 3.686685 5.799524 4.405024 6.876775 6.365230 4.762125 2.382890 1.389161 2.781435 7.805688 2.383048 0.000000 2.717422 2.718274 6.346872 7.954955 5.153435 7.469238 5.151623 4.209588 6.472149 5.121275 7.416647 7.268039 5.130443 2.781142 2.432986 2.433786 8.917032 1.391180 1.390962 0.000000 11.349711 9.024965 5.952596 2.393652 4.913163 4.194106 7.924971 6.432505 4.722581 5.197865 4.853936 3.629919 6.814665 7.461858 7.394506 8.710031 1.509281 9.755837 8.624340 9.746128 0.000000 7.303975 8.183155 2.638505 3.844592 3.343475 4.467097 4.268526 3.383351 2.145466 2.762800 1.091509 3.503965 3.333770 4.556092 5.579526 4.995714 5.294635 6.309963 6.767533 7.110783 5.878450 0.000000 8.408484 8.199948 3.366696 2.566978 2.904685 4.025532 5.353667 3.958386 2.149456 2.784710 1.089350 2.845771 4.226534 5.148764 5.810503 5.935782 3.930311 7.173957 7.067317 7.694780 4.235407 1.779955 0.000000 8.789816 9.091092 2.711503 3.029455 4.112272 3.680354 4.849090 4.258080 2.149599 3.476656 1.091143 2.800811 3.917127 5.632684 6.501491 6.308993 4.293229 7.666594 7.819927 8.358953 4.937746 1.781835 1.779385 0.000000 5.619647 2.869919 4.531109 4.975298 2.860542 4.577138 4.402607 2.648921 4.208852 2.930277 5.449448 4.430045 3.782313 2.155238 1.081159 3.412864 5.687000 3.861438 2.158795 3.414269 6.565373 5.648566 5.571991 6.323005 0.000000 2.870903 5.620925 4.067885 6.752606 4.399656 6.223430 2.829840 2.664202 4.592852 3.778931 5.189203 5.870596 2.933482 2.155891 3.413299 1.081309 8.042095 2.159105 3.862715 3.415142 8.972218 4.578400 5.796365 5.966845 4.303326 0.000000 10.251054 7.611475 4.991464 2.079480 4.337706 2.690701 6.618886 5.311183 4.039832 4.373577 4.838275 2.638962 5.632901 6.250534 6.040256 7.591435 1.091691 8.579203 7.273559 8.470653 2.174906 5.839218 4.597922 5.036189 5.118520 7.972714 0.000000 11.059839 9.099579 4.910045 2.080519 5.189125 2.688208 6.839100 5.923539 4.086844 4.975425 4.541715 2.649063 5.893689 7.111004 7.202871 8.342862 1.091451 9.492988 8.530788 9.605880 2.174724 5.625003 4.410374 4.346173 6.413861 8.512344 1.777976 0.000000 2.862986 2.865117 7.421224 8.981909 6.140333 8.502891 6.139869 5.291027 7.548889 6.179724 8.474763 8.322650 6.189295 3.862583 3.412669 3.413065 9.904073 2.157994 2.158153 1.081441 10.698421 8.144385 8.723846 9.427770 4.308524 4.308819 9.415032 10.614691 0.000000 12.268337 9.608147 6.863502 3.348446 5.875161 4.837237 8.784953 7.351197 5.703612 6.167991 5.909253 4.480576 7.712491 8.338743 8.164431 9.628545 2.133430 10.635302 9.357217 10.542034 1.093481 6.949060 5.322296 5.929593 7.264044 9.937999 2.513174 2.513557 11.467165 0.000000 11.688999 9.791970 6.056934 2.653786 5.264630 4.603477 8.170367 6.767549 4.825531 5.490548 4.627060 3.910900 7.051634 7.892418 7.988438 9.056252 2.157324 10.173344 9.252315 10.288872 1.092905 5.635211 3.953570 4.558820 7.249584 9.201506 3.080805 2.515105 11.268879 1.773039 0.000000 10.924901 8.425387 6.121744 2.651510 4.425406 4.604228 7.985546 6.236778 4.784128 4.949692 4.916721 3.902860 6.833651 7.125040 6.956517 8.367190 2.157013 9.324511 8.105930 9.236063 1.092777 5.847188 4.159735 5.219441 6.131643 8.702782 2.515645 3.080310 10.144977 1.773420 1.778836 0.000000 C13H11Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0295,-1.5565,-.6369;-3.0586,3.3802,.4514;1.6866,-2.0678,.7136;4.0462,.4012,-.3018;1.0671,.6189,-1.4639;3.2781,-.1558,1.7453;-.3235,-2.4299,1.6588;.0028,-.7347,.095;2.2641,-1.1396,-.2274;1.0719,-.2711,-.651;2.8695,-1.8972,-1.4;3.264,-.2492,.5407;.3791,-1.8115,.9089;-1.3223,-.204,.0394;-1.5047,1.1582,.26;-2.3866,-1.0554,-.2429;5.0023,1.3584,.2686;-3.662,-.5068,-.2915;-2.797,1.6621,.1848;-3.8932,.8495,-.0854;5.7549,1.9721,-.8868;2.1064,-2.5355,-1.849;3.2346,-1.1909,-2.1446;3.6983,-2.514,-1.0488;-.6635,1.7994,.484;-2.2211,-2.1099,-.416;4.4341,2.0975,.8367;5.6567,.8116,.9498;-4.8931,1.2585,-.1334;6.4779,2.6947,-.4985;6.2985,1.209,-1.4494;5.0742,2.4944,-1.5636; 0.4281754 0.1362093 0.1140517 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= 544 RedAO= T EigKep= 1.28D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.14D-07 NBFU= 543 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.69190299893 -1853.69190299890 0.000000000025 -1853.69190300 2 1.847904866945e+03 -8.222561169919e+03 2.593376609169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414928618 LenY= 1414608828 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. PT700.500S 2024-09-11T16:41:34.000 -101.56886 -101.56881 -19.20488 -19.19066 -19.14905 -19.14286 -19.13978 -14.40845 -10.36608 -10.33249 -10.32875 -10.29065 -10.26166 -10.26163 -10.25634 -10.23441 -10.20958 -10.20852 -10.20842 -10.18385 -10.16463 -9.48341 -9.48335 -7.24806 -7.24801 -7.23825 -7.23819 -7.23783 -7.23778 -1.16873 -1.13475 -1.09741 -1.07364 -1.04880 -0.99678 -0.92378 -0.88848 -0.84779 -0.83264 -0.78308 -0.77865 -0.75971 -0.70733 -0.68993 -0.67838 -0.65162 -0.62384 -0.61350 -0.59003 -0.56581 -0.55160 -0.52907 -0.52180 -0.51139 -0.50257 -0.50116 -0.49627 -0.47971 -0.46793 -0.45727 -0.45448 -0.44513 -0.44100 -0.42993 -0.42635 -0.42199 -0.41130 -0.40877 -0.40355 -0.40063 -0.39681 -0.37819 -0.37102 -0.36953 -0.35423 -0.34281 -0.33934 -0.33592 -0.32963 -0.32788 -0.31943 -0.31302 -0.30245 -0.27449 -0.26726 -0.06227 -0.04536 -0.04326 -0.01826 -0.01363 -0.00108 0.01046 0.01319 0.01900 0.02262 0.02690 0.02887 0.03394 0.03996 0.04532 0.05001 0.05025 0.05188 0.05905 0.06211 0.06571 0.07296 0.07697 0.07906 0.08341 0.08668 0.09175 0.09354 0.09691 0.09916 0.10026 0.10173 0.10841 0.10985 0.11160 0.12015 0.12198 0.12456 0.12730 0.13032 0.13311 0.13788 0.14027 0.14676 0.15292 0.15463 0.16073 0.16110 0.16500 0.16829 0.17288 0.17713 0.17910 0.18281 0.18737 0.18827 0.19289 0.19361 0.19664 0.19782 0.20249 0.20932 0.21091 0.21764 0.21936 0.22054 0.22261 0.22750 0.22936 0.23374 0.23922 0.24216 0.24595 0.24776 0.24851 0.25236 0.25816 0.25971 0.26190 0.26380 0.26810 0.27356 0.27807 0.28122 0.28521 0.28705 0.28859 0.29375 0.30554 0.31094 0.31439 0.31546 0.32085 0.32354 0.32533 0.33175 0.33641 0.33882 0.34772 0.34831 0.35027 0.35791 0.36594 0.36719 0.37311 0.38126 0.38435 0.39088 0.39197 0.40093 0.40636 0.40940 0.41785 0.42303 0.43035 0.44340 0.44386 0.44887 0.45090 0.45918 0.46262 0.46749 0.47252 0.48153 0.48595 0.48732 0.50461 0.51025 0.52437 0.52573 0.53811 0.54141 0.54616 0.55179 0.55933 0.56162 0.56737 0.57549 0.58559 0.58839 0.59736 0.61196 0.61601 0.62270 0.63412 0.63816 0.64032 0.64510 0.64828 0.65530 0.66368 0.66720 0.67100 0.67400 0.68147 0.68686 0.69297 0.69688 0.70175 0.71060 0.71529 0.72624 0.73665 0.74582 0.75023 0.75741 0.76324 0.77270 0.78497 0.79773 0.80363 0.82266 0.83513 0.83943 0.84716 0.85068 0.85545 0.85990 0.86158 0.86534 0.86866 0.88791 0.89010 0.89822 0.91067 0.92129 0.93612 0.94330 0.94836 0.95176 0.95415 0.96747 0.97608 0.99720 1.00961 1.01292 1.02534 1.02754 1.04082 1.05230 1.06404 1.08479 1.09194 1.09363 1.09783 1.11854 1.13565 1.14464 1.16384 1.17167 1.17582 1.18289 1.18458 1.19276 1.20213 1.21177 1.21697 1.22151 1.23648 1.24731 1.25188 1.25728 1.26135 1.27202 1.27863 1.28196 1.30161 1.31564 1.31981 1.33524 1.34993 1.36604 1.39243 1.40886 1.41356 1.41945 1.44094 1.46082 1.46545 1.48010 1.49291 1.50752 1.51996 1.52686 1.52980 1.54690 1.55845 1.56113 1.57165 1.57855 1.58623 1.59463 1.59594 1.60405 1.60912 1.61485 1.62530 1.64090 1.64926 1.65344 1.67140 1.67768 1.68953 1.69915 1.71049 1.72235 1.73778 1.74823 1.75589 1.76931 1.78225 1.79944 1.81375 1.81887 1.83365 1.84323 1.86076 1.87229 1.88733 1.90599 1.91415 1.92127 1.93671 1.95535 1.96135 1.97847 1.98900 1.99969 2.00951 2.01559 2.02564 2.03468 2.05277 2.06330 2.08646 2.09127 2.10414 2.11899 2.14173 2.14567 2.17192 2.17943 2.18681 2.21214 2.25385 2.25962 2.27552 2.28514 2.29161 2.31374 2.33878 2.34443 2.35367 2.40919 2.44404 2.45397 2.46152 2.47156 2.49883 2.50382 2.51318 2.51963 2.54179 2.55591 2.55807 2.56057 2.57149 2.59418 2.59852 2.61725 2.62734 2.63448 2.65102 2.65381 2.66148 2.67609 2.68454 2.68782 2.71990 2.72749 2.74902 2.75131 2.76442 2.77555 2.78202 2.79791 2.80465 2.81417 2.83057 2.84419 2.85097 2.85180 2.85886 2.87729 2.89912 2.90623 2.91211 2.93918 2.94712 2.95550 2.96788 2.99910 3.00520 3.03043 3.04006 3.06960 3.09951 3.10371 3.15065 3.16209 3.17219 3.18705 3.21469 3.22127 3.25232 3.27645 3.29001 3.33893 3.34626 3.36303 3.36578 3.37600 3.41717 3.45001 3.49189 3.51333 3.56448 3.57468 3.60813 3.62064 3.71660 3.71772 3.78963 3.80016 3.81229 3.81378 3.82286 3.82536 3.83059 3.89810 3.96236 3.98379 4.03380 4.08694 4.09551 4.10257 4.11127 4.13406 4.16053 4.24100 4.29214 4.81863 4.83046 4.98452 5.04453 5.05173 5.06753 5.08581 5.10737 5.18135 5.22771 5.27222 5.36479 5.40866 5.61582 5.72174 5.78546 5.86815 5.93513 9.75980 9.78658 23.51908 23.73592 23.82575 23.84680 23.85694 23.86186 23.89723 23.93172 23.95647 23.97839 24.04616 24.05124 24.13984 25.81765 25.82492 26.08661 26.17728 26.59749 26.60676 35.54339 49.90144 49.91968 49.99218 49.99747 50.05906 215.74906 215.78083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.380323 0.392638 0.014959 0.037077 -0.302827 -0.272410 -0.375913 0.516874 -0.756768 0.062577 -0.447815 0.318624 0.416568 -1.800601 -0.249323 -0.302767 -0.018728 0.848576 1.046563 -1.076348 -0.526693 0.195942 0.213629 0.208804 0.196150 0.194144 0.192429 0.193116 0.209865 0.170135 0.159838 0.161362 -0.00000 4.2783 1.6399 -3.8620 5.9923 -110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741 22.7511 -5.8065 -16.9446 3.0143 -6.2765 14.5741 179.7520 12.7523 -15.0253 43.9189 49.8563 -22.7050 -4.1615 6.0926 -25.5260 13.4526 -7785.0366 -2435.9839 -749.5143 148.9648 -47.0316 58.5441 75.9069 -33.9634 30.0348 -1747.2272 -1660.2724 -553.7266 32.6621 3.5796 -7.3745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction chlozolinate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1853.691903 RMSD=9.331e-10 Dipole=-1.6228689,1.6433502,-0.4730713 Quadrupole=16.0902979,-18.0212392,1.9309413,-6.2660277,3.5849865,5.4884928 PG=C01 [X(C13H11Cl2N1O5)] 0 4.4766034157 0.1600535331 2.5454437364 0 3.4761750483 0.5925490244 -2.7698246302 0 -2.1390321777 -1.2786281925 1.3816068456 0 -4.075060088 0.4271662882 -1.0754195713 0 -1.1730867012 1.600066677 -0.3858177254 0 -3.3067363267 -1.6933027806 -1.0095720916 0 -0.1762591664 -2.2896714529 1.8180337665 0 -0.2819064713 -0.2916935298 0.625190186 0 -2.5934397031 -0.103585126 0.679119673 0 -1.2910941577 0.5589332368 0.2100727689 0 -3.3872353381 0.7902702231 1.6205738866 0 -3.3756612328 -0.5711557213 -0.5666769446 0 -0.7980404454 -1.3893124241 1.3269431893 0 1.1112503999 -0.0811156229 0.3898960385 0 1.5443919651 0.1139703001 -0.918420855 0 1.990379111 -0.0657001231 1.4689904155 0 -4.8132334882 0.168189203 -2.3179134478 0 3.3382590842 0.1436101 1.2055750399 0 2.8995482147 0.335395996 -1.1288770751 0 3.8174941053 0.3507239607 -0.0839288556 0 -5.5072473629 1.4542595621 -2.6951376589 0 -2.7753699749 1.0284634523 2.4925123053 0 -3.661554668 1.7116642652 1.1082598515 0 -4.2917823206 0.2717171773 1.9422728703 0 0.843983044 0.0915416154 -1.7417246566 0 1.6310443353 -0.214536099 2.4779280489 0 -4.0925610697 -0.1541284188 -3.0719237782 0 -5.515886345 -0.6446588476 -2.1260248538 0 4.8699965 0.5179943316 -0.2677058366 0 -6.0680820088 1.2991253731 -3.620933589 0 -6.2078495254 1.7642211176 -1.9157009076 0 -4.782941872 2.2556610714 -2.8603607512 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4766,.1601,2.5454;3.4762,.5925,-2.7698;-2.139,-1.2786,1.3816;-4.0751,.4272,-1.0754;-1.1731,1.6001,-.3858;-3.3067,-1.6933,-1.0096;-.1763,-2.2897,1.818;-.2819,-.2917,.6252;-2.5934,-.1036,.6791;-1.2911,.5589,.2101;-3.3872,.7903,1.6206;-3.3757,-.5712,-.5667;-.798,-1.3893,1.3269;1.1113,-.0811,.3899;1.5444,.114,-.9184;1.9904,-.0657,1.469;-4.8132,.1682,-2.3179;3.3383,.1436,1.2056;2.8995,.3354,-1.1289;3.8175,.3507,-.0839;-5.5072,1.4543,-2.6951;-2.7754,1.0285,2.4925;-3.6616,1.7117,1.1083;-4.2918,.2717,1.9423;.844,.0915,-1.7417;1.631,-.2145,2.4779;-4.0926,-.1541,-3.0719;-5.5159,-.6447,-2.126;4.87,.518,-.2677;-6.0681,1.2991,-3.6209;-6.2078,1.7642,-1.9157;-4.7829,2.2557,-2.8604; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 chlozolinate CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 878 565 85 85 1927.6185560370 32 32 32 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 -0.0353316900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.425863 0.000000 6.869567 7.229539 0.000000 9.290476 7.740769 3.562993 0.000000 6.525713 5.321110 3.513364 3.205105 0.000000 8.755195 7.370990 2.693181 2.256335 3.973388 0.000000 5.308428 6.534211 2.250590 5.563625 4.580468 4.260387 0.000000 5.151200 5.141127 2.234977 4.218631 2.322735 3.713025 2.329367 0.000000 7.316979 7.015700 1.442463 2.356969 2.460472 2.426453 3.452370 2.319802 0.000000 6.235335 5.622079 2.338402 3.069254 1.205392 3.259281 3.455857 1.383600 1.534614 0.000000 7.943080 8.149914 2.428056 2.805945 3.095776 3.618326 4.453695 3.435768 1.521652 2.537092 0.000000 8.478091 7.290798 2.413624 1.320842 3.098104 1.208355 4.344688 3.327156 1.543536 2.495168 2.576370 0.000000 5.630910 6.243412 1.346662 4.450820 3.465631 3.441696 1.199345 1.401292 2.301354 2.299166 3.397165 3.301410 0.000000 4.003767 4.003814 3.603035 5.413254 2.940459 4.906757 2.928306 1.428493 3.716031 2.492641 4.744497 4.613843 2.496964 0.000000 4.538540 2.718183 4.560381 5.630362 3.142744 5.177643 4.028190 2.425420 4.440846 3.084067 5.587918 4.979964 3.576102 1.391892 0.000000 2.718644 4.539651 4.304749 6.595945 4.027730 6.070568 3.124452 2.434410 4.651529 3.569749 5.447421 5.761407 3.089888 1.391959 2.435348 0.000000 10.485866 8.312557 4.788641 1.468251 4.362790 2.728817 6.681966 5.422755 3.739459 4.353029 4.234636 2.383291 5.642036 6.518734 6.510063 7.790025 0.000000 1.758222 4.003045 5.661667 7.761485 5.000604 7.241346 4.318310 3.692145 5.960144 4.753360 6.769244 6.980580 4.412885 2.382310 2.780323 1.389237 8.880451 0.000000 4.002310 1.758219 5.856184 6.975417 4.328728 6.530530 5.003584 3.686685 5.799524 4.405024 6.876775 6.365230 4.762125 2.382890 1.389161 2.781435 7.805688 2.383048 0.000000 2.717422 2.718274 6.346872 7.954955 5.153435 7.469238 5.151623 4.209588 6.472149 5.121275 7.416647 7.268039 5.130443 2.781142 2.432986 2.433786 8.917032 1.391180 1.390962 0.000000 11.349711 9.024965 5.952596 2.393652 4.913163 4.194106 7.924971 6.432505 4.722581 5.197865 4.853936 3.629919 6.814665 7.461858 7.394506 8.710031 1.509281 9.755837 8.624340 9.746128 0.000000 7.303975 8.183155 2.638505 3.844592 3.343475 4.467097 4.268526 3.383351 2.145466 2.762800 1.091509 3.503965 3.333770 4.556092 5.579526 4.995714 5.294635 6.309963 6.767533 7.110783 5.878450 0.000000 8.408484 8.199948 3.366696 2.566978 2.904685 4.025532 5.353667 3.958386 2.149456 2.784710 1.089350 2.845771 4.226534 5.148764 5.810503 5.935782 3.930311 7.173957 7.067317 7.694780 4.235407 1.779955 0.000000 8.789816 9.091092 2.711503 3.029455 4.112272 3.680354 4.849090 4.258080 2.149599 3.476656 1.091143 2.800811 3.917127 5.632684 6.501491 6.308993 4.293229 7.666594 7.819927 8.358953 4.937746 1.781835 1.779385 0.000000 5.619647 2.869919 4.531109 4.975298 2.860542 4.577138 4.402607 2.648921 4.208852 2.930277 5.449448 4.430045 3.782313 2.155238 1.081159 3.412864 5.687000 3.861438 2.158795 3.414269 6.565373 5.648566 5.571991 6.323005 0.000000 2.870903 5.620925 4.067885 6.752606 4.399656 6.223430 2.829840 2.664202 4.592852 3.778931 5.189203 5.870596 2.933482 2.155891 3.413299 1.081309 8.042095 2.159105 3.862715 3.415142 8.972218 4.578400 5.796365 5.966845 4.303326 0.000000 10.251054 7.611475 4.991464 2.079480 4.337706 2.690701 6.618886 5.311183 4.039832 4.373577 4.838275 2.638962 5.632901 6.250534 6.040256 7.591435 1.091691 8.579203 7.273559 8.470653 2.174906 5.839218 4.597922 5.036189 5.118520 7.972714 0.000000 11.059839 9.099579 4.910045 2.080519 5.189125 2.688208 6.839100 5.923539 4.086844 4.975425 4.541715 2.649063 5.893689 7.111004 7.202871 8.342862 1.091451 9.492988 8.530788 9.605880 2.174724 5.625003 4.410374 4.346173 6.413861 8.512344 1.777976 0.000000 2.862986 2.865117 7.421224 8.981909 6.140333 8.502891 6.139869 5.291027 7.548889 6.179724 8.474763 8.322650 6.189295 3.862583 3.412669 3.413065 9.904073 2.157994 2.158153 1.081441 10.698421 8.144385 8.723846 9.427770 4.308524 4.308819 9.415032 10.614691 0.000000 12.268337 9.608147 6.863502 3.348446 5.875161 4.837237 8.784953 7.351197 5.703612 6.167991 5.909253 4.480576 7.712491 8.338743 8.164431 9.628545 2.133430 10.635302 9.357217 10.542034 1.093481 6.949060 5.322296 5.929593 7.264044 9.937999 2.513174 2.513557 11.467165 0.000000 11.688999 9.791970 6.056934 2.653786 5.264630 4.603477 8.170367 6.767549 4.825531 5.490548 4.627060 3.910900 7.051634 7.892418 7.988438 9.056252 2.157324 10.173344 9.252315 10.288872 1.092905 5.635211 3.953570 4.558820 7.249584 9.201506 3.080805 2.515105 11.268879 1.773039 0.000000 10.924901 8.425387 6.121744 2.651510 4.425406 4.604228 7.985546 6.236778 4.784128 4.949692 4.916721 3.902860 6.833651 7.125040 6.956517 8.367190 2.157013 9.324511 8.105930 9.236063 1.092777 5.847188 4.159735 5.219441 6.131643 8.702782 2.515645 3.080310 10.144977 1.773420 1.778836 0.000000 C13H11Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0295,-1.5565,-.6369;-3.0586,3.3802,.4514;1.6866,-2.0678,.7136;4.0462,.4012,-.3018;1.0671,.6189,-1.4639;3.2781,-.1558,1.7453;-.3235,-2.4299,1.6588;.0028,-.7347,.095;2.2641,-1.1396,-.2274;1.0719,-.2711,-.651;2.8695,-1.8972,-1.4;3.264,-.2492,.5407;.3791,-1.8115,.9089;-1.3223,-.204,.0394;-1.5047,1.1582,.26;-2.3866,-1.0554,-.2429;5.0023,1.3584,.2686;-3.662,-.5068,-.2915;-2.797,1.6621,.1848;-3.8932,.8495,-.0854;5.7549,1.9721,-.8868;2.1064,-2.5355,-1.849;3.2346,-1.1909,-2.1446;3.6983,-2.514,-1.0488;-.6635,1.7994,.484;-2.2211,-2.1099,-.416;4.4341,2.0975,.8367;5.6567,.8116,.9498;-4.8931,1.2585,-.1334;6.4779,2.6947,-.4985;6.2985,1.209,-1.4494;5.0742,2.4944,-1.5636; 0.4281754 0.1362093 0.1140517 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= 544 RedAO= T EigKep= 1.28D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.14D-07 NBFU= 543 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.69190299893 -1853.69190299888 0.000000000051 -1853.69190300 2 1.847904866945e+03 -8.222561169919e+03 2.593376609169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414928618 LenY= 1414608828 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 4.8176 257.35 0.0191 0.000 84 88 0.31194 85 86 0.60440 85 87 0.16912 -1853.51485791 2 Singlet-A 5.1045 242.89 0.0875 0.000 82 86 0.12995 83 86 0.37306 83 87 -0.15506 84 86 0.48718 84 88 0.10743 85 87 0.18125 3 Singlet-A 5.2033 238.28 0.0264 0.000 83 86 0.10828 84 86 -0.36095 84 88 0.23346 85 86 -0.24284 85 87 0.47225 4 Singlet-A 5.2969 234.07 0.0152 0.000 82 86 0.19841 83 86 0.42981 83 87 -0.15405 84 86 -0.31467 85 86 0.17904 85 87 -0.27511 85 88 0.10685 5 Singlet-A 5.5607 222.96 0.0246 0.000 82 86 0.19755 84 87 0.49119 85 88 -0.44113 6 Singlet-A 5.5966 221.54 0.0097 0.000 82 86 0.49785 82 87 -0.18084 82 89 0.18952 83 86 -0.24678 83 89 -0.18955 84 87 -0.19945 85 88 0.10931 7 Singlet-A 5.8270 212.78 0.0392 0.000 84 87 -0.13038 85 88 -0.12194 85 89 0.34933 85 90 0.57436 8 Singlet-A 5.8926 210.41 0.5907 0.000 81 86 -0.11196 84 86 0.13622 84 87 0.39460 85 88 0.48489 85 90 0.16598 9 Singlet-A 5.9786 207.38 0.4711 0.000 84 88 0.53594 85 86 -0.18781 85 87 -0.34548 85 89 -0.11696 85 90 0.10427 10 Singlet-A 6.0512 204.89 0.0033 0.000 84 89 0.36226 84 90 0.58701 PT22367.300S 2024-09-11T17:28:27.000 -101.56886 -101.56881 -19.20488 -19.19066 -19.14905 -19.14286 -19.13978 -14.40845 -10.36608 -10.33249 -10.32875 -10.29065 -10.26166 -10.26163 -10.25634 -10.23441 -10.20958 -10.20852 -10.20842 -10.18385 -10.16463 -9.48341 -9.48335 -7.24806 -7.24801 -7.23825 -7.23819 -7.23783 -7.23778 -1.16873 -1.13475 -1.09741 -1.07364 -1.04880 -0.99678 -0.92378 -0.88848 -0.84779 -0.83264 -0.78308 -0.77865 -0.75971 -0.70733 -0.68993 -0.67838 -0.65162 -0.62384 -0.61350 -0.59003 -0.56581 -0.55160 -0.52907 -0.52180 -0.51139 -0.50257 -0.50116 -0.49627 -0.47971 -0.46793 -0.45727 -0.45448 -0.44513 -0.44100 -0.42993 -0.42635 -0.42199 -0.41130 -0.40877 -0.40355 -0.40063 -0.39681 -0.37819 -0.37102 -0.36953 -0.35423 -0.34281 -0.33934 -0.33592 -0.32963 -0.32788 -0.31943 -0.31302 -0.30245 -0.27449 -0.26726 -0.06227 -0.04536 -0.04326 -0.01826 -0.01363 -0.00108 0.01046 0.01319 0.01900 0.02262 0.02690 0.02887 0.03394 0.03996 0.04532 0.05001 0.05025 0.05188 0.05905 0.06211 0.06571 0.07296 0.07697 0.07906 0.08341 0.08668 0.09175 0.09354 0.09691 0.09916 0.10026 0.10173 0.10841 0.10985 0.11160 0.12015 0.12198 0.12456 0.12730 0.13032 0.13311 0.13788 0.14027 0.14676 0.15292 0.15463 0.16073 0.16110 0.16500 0.16829 0.17288 0.17713 0.17910 0.18281 0.18737 0.18827 0.19289 0.19361 0.19664 0.19782 0.20249 0.20932 0.21091 0.21764 0.21936 0.22054 0.22261 0.22750 0.22936 0.23374 0.23922 0.24216 0.24595 0.24776 0.24851 0.25236 0.25816 0.25971 0.26190 0.26380 0.26810 0.27356 0.27807 0.28122 0.28521 0.28705 0.28859 0.29375 0.30554 0.31094 0.31439 0.31546 0.32085 0.32354 0.32533 0.33175 0.33641 0.33882 0.34772 0.34831 0.35027 0.35791 0.36594 0.36719 0.37311 0.38126 0.38435 0.39088 0.39197 0.40093 0.40636 0.40940 0.41785 0.42303 0.43035 0.44340 0.44386 0.44887 0.45090 0.45918 0.46262 0.46749 0.47252 0.48153 0.48595 0.48732 0.50461 0.51025 0.52437 0.52573 0.53811 0.54141 0.54616 0.55179 0.55933 0.56162 0.56737 0.57549 0.58559 0.58839 0.59736 0.61196 0.61601 0.62270 0.63412 0.63816 0.64032 0.64510 0.64828 0.65530 0.66368 0.66720 0.67100 0.67400 0.68147 0.68686 0.69297 0.69688 0.70175 0.71060 0.71529 0.72624 0.73665 0.74582 0.75023 0.75741 0.76324 0.77270 0.78497 0.79773 0.80363 0.82266 0.83513 0.83943 0.84716 0.85068 0.85545 0.85990 0.86158 0.86534 0.86866 0.88791 0.89010 0.89822 0.91067 0.92129 0.93612 0.94330 0.94836 0.95176 0.95415 0.96747 0.97608 0.99720 1.00961 1.01292 1.02534 1.02754 1.04082 1.05230 1.06404 1.08479 1.09194 1.09363 1.09783 1.11854 1.13565 1.14464 1.16384 1.17167 1.17582 1.18289 1.18458 1.19276 1.20213 1.21177 1.21697 1.22151 1.23648 1.24731 1.25188 1.25728 1.26135 1.27202 1.27863 1.28196 1.30161 1.31564 1.31981 1.33524 1.34993 1.36604 1.39243 1.40886 1.41356 1.41945 1.44094 1.46082 1.46545 1.48010 1.49291 1.50752 1.51996 1.52686 1.52980 1.54690 1.55845 1.56113 1.57165 1.57855 1.58623 1.59463 1.59594 1.60405 1.60912 1.61485 1.62530 1.64090 1.64926 1.65344 1.67140 1.67768 1.68953 1.69915 1.71049 1.72235 1.73778 1.74823 1.75589 1.76931 1.78225 1.79944 1.81375 1.81887 1.83365 1.84323 1.86076 1.87229 1.88733 1.90599 1.91415 1.92127 1.93671 1.95535 1.96135 1.97847 1.98900 1.99969 2.00951 2.01559 2.02564 2.03468 2.05277 2.06330 2.08646 2.09127 2.10414 2.11899 2.14173 2.14567 2.17192 2.17943 2.18681 2.21214 2.25385 2.25962 2.27552 2.28514 2.29161 2.31374 2.33878 2.34443 2.35367 2.40919 2.44404 2.45397 2.46152 2.47156 2.49883 2.50382 2.51318 2.51963 2.54179 2.55591 2.55807 2.56057 2.57149 2.59418 2.59852 2.61725 2.62734 2.63448 2.65102 2.65381 2.66148 2.67609 2.68454 2.68782 2.71990 2.72749 2.74902 2.75131 2.76442 2.77555 2.78202 2.79791 2.80465 2.81417 2.83057 2.84419 2.85097 2.85180 2.85886 2.87729 2.89912 2.90623 2.91211 2.93918 2.94712 2.95550 2.96788 2.99910 3.00520 3.03043 3.04006 3.06960 3.09951 3.10371 3.15065 3.16209 3.17219 3.18705 3.21469 3.22127 3.25232 3.27645 3.29001 3.33893 3.34626 3.36303 3.36578 3.37600 3.41717 3.45001 3.49189 3.51333 3.56448 3.57468 3.60813 3.62064 3.71660 3.71772 3.78963 3.80016 3.81229 3.81378 3.82286 3.82536 3.83059 3.89810 3.96236 3.98379 4.03380 4.08694 4.09551 4.10257 4.11127 4.13406 4.16053 4.24100 4.29214 4.81863 4.83046 4.98452 5.04453 5.05173 5.06753 5.08581 5.10737 5.18135 5.22771 5.27222 5.36479 5.40866 5.61582 5.72174 5.78546 5.86815 5.93513 9.75980 9.78658 23.51908 23.73592 23.82575 23.84680 23.85694 23.86186 23.89723 23.93172 23.95647 23.97839 24.04616 24.05124 24.13984 25.81765 25.82492 26.08661 26.17728 26.59749 26.60676 35.54339 49.90144 49.91968 49.99218 49.99747 50.05906 215.74906 215.78083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.380323 0.392638 0.014959 0.037077 -0.302827 -0.272410 -0.375913 0.516874 -0.756768 0.062577 -0.447815 0.318624 0.416568 -1.800601 -0.249323 -0.302767 -0.018728 0.848576 1.046563 -1.076348 -0.526693 0.195942 0.213629 0.208804 0.196150 0.194144 0.192429 0.193116 0.209865 0.170135 0.159838 0.161362 -0.00000 4.2783 1.6399 -3.8620 5.9923 -110.2156 -138.7732 -149.9113 3.0143 -6.2765 14.5741 22.7511 -5.8065 -16.9446 3.0143 -6.2765 14.5741 179.7520 12.7523 -15.0253 43.9189 49.8563 -22.7050 -4.1615 6.0926 -25.5260 13.4526 -7785.0366 -2435.9839 -749.5143 148.9648 -47.0316 58.5441 75.9069 -33.9634 30.0348 -1747.2272 -1660.2724 -553.7266 32.6621 3.5796 -7.3745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum chlozolinate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1853.691903 RMSD=9.279e-10 PG=C01 [X(C13H11Cl2N1O5)] 0 4.4766034157 0.1600535331 2.5454437364 0 3.4761750483 0.5925490244 -2.7698246302 0 -2.1390321777 -1.2786281925 1.3816068456 0 -4.075060088 0.4271662882 -1.0754195713 0 -1.1730867012 1.600066677 -0.3858177254 0 -3.3067363267 -1.6933027806 -1.0095720916 0 -0.1762591664 -2.2896714529 1.8180337665 0 -0.2819064713 -0.2916935298 0.625190186 0 -2.5934397031 -0.103585126 0.679119673 0 -1.2910941577 0.5589332368 0.2100727689 0 -3.3872353381 0.7902702231 1.6205738866 0 -3.3756612328 -0.5711557213 -0.5666769446 0 -0.7980404454 -1.3893124241 1.3269431893 0 1.1112503999 -0.0811156229 0.3898960385 0 1.5443919651 0.1139703001 -0.918420855 0 1.990379111 -0.0657001231 1.4689904155 0 -4.8132334882 0.168189203 -2.3179134478 0 3.3382590842 0.1436101 1.2055750399 0 2.8995482147 0.335395996 -1.1288770751 0 3.8174941053 0.3507239607 -0.0839288556 0 -5.5072473629 1.4542595621 -2.6951376589 0 -2.7753699749 1.0284634523 2.4925123053 0 -3.661554668 1.7116642652 1.1082598515 0 -4.2917823206 0.2717171773 1.9422728703 0 0.843983044 0.0915416154 -1.7417246566 0 1.6310443353 -0.214536099 2.4779280489 0 -4.0925610697 -0.1541284188 -3.0719237782 0 -5.515886345 -0.6446588476 -2.1260248538 0 4.8699965 0.5179943316 -0.2677058366 0 -6.0680820088 1.2991253731 -3.620933589 0 -6.2078495254 1.7642211176 -1.9157009076 0 -4.782941872 2.2556610714 -2.8603607512 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4766,.1601,2.5454;3.4762,.5925,-2.7698;-2.139,-1.2786,1.3816;-4.0751,.4272,-1.0754;-1.1731,1.6001,-.3858;-3.3067,-1.6933,-1.0096;-.1763,-2.2897,1.818;-.2819,-.2917,.6252;-2.5934,-.1036,.6791;-1.2911,.5589,.2101;-3.3872,.7903,1.6206;-3.3757,-.5712,-.5667;-.798,-1.3893,1.3269;1.1113,-.0811,.3899;1.5444,.114,-.9184;1.9904,-.0657,1.469;-4.8132,.1682,-2.3179;3.3383,.1436,1.2056;2.8995,.3354,-1.1289;3.8175,.3507,-.0839;-5.5072,1.4543,-2.6951;-2.7754,1.0285,2.4925;-3.6616,1.7117,1.1083;-4.2918,.2717,1.9423;.844,.0915,-1.7417;1.631,-.2145,2.4779;-4.0926,-.1541,-3.0719;-5.5159,-.6447,-2.126;4.87,.518,-.2677;-6.0681,1.2991,-3.6209;-6.2078,1.7642,-1.9157;-4.7829,2.2557,-2.8604; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point chlozolinate CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 934 A 934 1373 1060 85 85 1927.6185560370 32 32 32 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 -0.0353316900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.425863 0.000000 6.869567 7.229539 0.000000 9.290476 7.740769 3.562993 0.000000 6.525713 5.321110 3.513364 3.205105 0.000000 8.755195 7.370990 2.693181 2.256335 3.973388 0.000000 5.308428 6.534211 2.250590 5.563625 4.580468 4.260387 0.000000 5.151200 5.141127 2.234977 4.218631 2.322735 3.713025 2.329367 0.000000 7.316979 7.015700 1.442463 2.356969 2.460472 2.426453 3.452370 2.319802 0.000000 6.235335 5.622079 2.338402 3.069254 1.205392 3.259281 3.455857 1.383600 1.534614 0.000000 7.943080 8.149914 2.428056 2.805945 3.095776 3.618326 4.453695 3.435768 1.521652 2.537092 0.000000 8.478091 7.290798 2.413624 1.320842 3.098104 1.208355 4.344688 3.327156 1.543536 2.495168 2.576370 0.000000 5.630910 6.243412 1.346662 4.450820 3.465631 3.441696 1.199345 1.401292 2.301354 2.299166 3.397165 3.301410 0.000000 4.003767 4.003814 3.603035 5.413254 2.940459 4.906757 2.928306 1.428493 3.716031 2.492641 4.744497 4.613843 2.496964 0.000000 4.538540 2.718183 4.560381 5.630362 3.142744 5.177643 4.028190 2.425420 4.440846 3.084067 5.587918 4.979964 3.576102 1.391892 0.000000 2.718644 4.539651 4.304749 6.595945 4.027730 6.070568 3.124452 2.434410 4.651529 3.569749 5.447421 5.761407 3.089888 1.391959 2.435348 0.000000 10.485866 8.312557 4.788641 1.468251 4.362790 2.728817 6.681966 5.422755 3.739459 4.353029 4.234636 2.383291 5.642036 6.518734 6.510063 7.790025 0.000000 1.758222 4.003045 5.661667 7.761485 5.000604 7.241346 4.318310 3.692145 5.960144 4.753360 6.769244 6.980580 4.412885 2.382310 2.780323 1.389237 8.880451 0.000000 4.002310 1.758219 5.856184 6.975417 4.328728 6.530530 5.003584 3.686685 5.799524 4.405024 6.876775 6.365230 4.762125 2.382890 1.389161 2.781435 7.805688 2.383048 0.000000 2.717422 2.718274 6.346872 7.954955 5.153435 7.469238 5.151623 4.209588 6.472149 5.121275 7.416647 7.268039 5.130443 2.781142 2.432986 2.433786 8.917032 1.391180 1.390962 0.000000 11.349711 9.024965 5.952596 2.393652 4.913163 4.194106 7.924971 6.432505 4.722581 5.197865 4.853936 3.629919 6.814665 7.461858 7.394506 8.710031 1.509281 9.755837 8.624340 9.746128 0.000000 7.303975 8.183155 2.638505 3.844592 3.343475 4.467097 4.268526 3.383351 2.145466 2.762800 1.091509 3.503965 3.333770 4.556092 5.579526 4.995714 5.294635 6.309963 6.767533 7.110783 5.878450 0.000000 8.408484 8.199948 3.366696 2.566978 2.904685 4.025532 5.353667 3.958386 2.149456 2.784710 1.089350 2.845771 4.226534 5.148764 5.810503 5.935782 3.930311 7.173957 7.067317 7.694780 4.235407 1.779955 0.000000 8.789816 9.091092 2.711503 3.029455 4.112272 3.680354 4.849090 4.258080 2.149599 3.476656 1.091143 2.800811 3.917127 5.632684 6.501491 6.308993 4.293229 7.666594 7.819927 8.358953 4.937746 1.781835 1.779385 0.000000 5.619647 2.869919 4.531109 4.975298 2.860542 4.577138 4.402607 2.648921 4.208852 2.930277 5.449448 4.430045 3.782313 2.155238 1.081159 3.412864 5.687000 3.861438 2.158795 3.414269 6.565373 5.648566 5.571991 6.323005 0.000000 2.870903 5.620925 4.067885 6.752606 4.399656 6.223430 2.829840 2.664202 4.592852 3.778931 5.189203 5.870596 2.933482 2.155891 3.413299 1.081309 8.042095 2.159105 3.862715 3.415142 8.972218 4.578400 5.796365 5.966845 4.303326 0.000000 10.251054 7.611475 4.991464 2.079480 4.337706 2.690701 6.618886 5.311183 4.039832 4.373577 4.838275 2.638962 5.632901 6.250534 6.040256 7.591435 1.091691 8.579203 7.273559 8.470653 2.174906 5.839218 4.597922 5.036189 5.118520 7.972714 0.000000 11.059839 9.099579 4.910045 2.080519 5.189125 2.688208 6.839100 5.923539 4.086844 4.975425 4.541715 2.649063 5.893689 7.111004 7.202871 8.342862 1.091451 9.492988 8.530788 9.605880 2.174724 5.625003 4.410374 4.346173 6.413861 8.512344 1.777976 0.000000 2.862986 2.865117 7.421224 8.981909 6.140333 8.502891 6.139869 5.291027 7.548889 6.179724 8.474763 8.322650 6.189295 3.862583 3.412669 3.413065 9.904073 2.157994 2.158153 1.081441 10.698421 8.144385 8.723846 9.427770 4.308524 4.308819 9.415032 10.614691 0.000000 12.268337 9.608147 6.863502 3.348446 5.875161 4.837237 8.784953 7.351197 5.703612 6.167991 5.909253 4.480576 7.712491 8.338743 8.164431 9.628545 2.133430 10.635302 9.357217 10.542034 1.093481 6.949060 5.322296 5.929593 7.264044 9.937999 2.513174 2.513557 11.467165 0.000000 11.688999 9.791970 6.056934 2.653786 5.264630 4.603477 8.170367 6.767549 4.825531 5.490548 4.627060 3.910900 7.051634 7.892418 7.988438 9.056252 2.157324 10.173344 9.252315 10.288872 1.092905 5.635211 3.953570 4.558820 7.249584 9.201506 3.080805 2.515105 11.268879 1.773039 0.000000 10.924901 8.425387 6.121744 2.651510 4.425406 4.604228 7.985546 6.236778 4.784128 4.949692 4.916721 3.902860 6.833651 7.125040 6.956517 8.367190 2.157013 9.324511 8.105930 9.236063 1.092777 5.847188 4.159735 5.219441 6.131643 8.702782 2.515645 3.080310 10.144977 1.773420 1.778836 0.000000 C13H11Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0295,-1.5565,-.6369;-3.0586,3.3802,.4514;1.6866,-2.0678,.7136;4.0462,.4012,-.3018;1.0671,.6189,-1.4639;3.2781,-.1558,1.7453;-.3235,-2.4299,1.6588;.0028,-.7347,.095;2.2641,-1.1396,-.2274;1.0719,-.2711,-.651;2.8695,-1.8972,-1.4;3.264,-.2492,.5407;.3791,-1.8115,.9089;-1.3223,-.204,.0394;-1.5047,1.1582,.26;-2.3866,-1.0554,-.2429;5.0023,1.3584,.2686;-3.662,-.5068,-.2915;-2.797,1.6621,.1848;-3.8932,.8495,-.0854;5.7549,1.9721,-.8868;2.1064,-2.5355,-1.849;3.2346,-1.1909,-2.1446;3.6983,-2.514,-1.0488;-.6635,1.7994,.484;-2.2211,-2.1099,-.416;4.4341,2.0975,.8367;5.6567,.8116,.9498;-4.8931,1.2585,-.1334;6.4779,2.6947,-.4985;6.2985,1.209,-1.4494;5.0742,2.4944,-1.5636; 0.4281754 0.1362093 0.1140517 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= 934 RedAO= T EigKep= 1.16D-06 NBF= 934 NBsUse= 932 1.00D-06 EigRej= 8.07D-07 NBFU= 932 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= 1034 1034 1034 1034 1034 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.69506746496 -1853.76721695794 -0.072149492984 -1853.76711033915 0.000106618794 -1853.76768662138 -0.000576282231 -1853.76776458211 -0.000077960727 -1853.76776873346 -0.000004151354 -1853.76776995479 -0.000001221327 -1853.76776998461 -0.000000029816 -1853.76776999578 -0.000000011180 -1853.76776999619 -0.000000000404 -1853.76776999657 -0.000000000378 -1853.76776999650 0.000000000065 -1853.76776999630 0.000000000198 -1853.76777000 13 1.847574241896e+03 -8.222758633895e+03 2.593828831198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413312474 LenY= 1412187814 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. PT22580.200S 2024-09-11T18:15:46.000 -101.56669 -101.56664 -19.20369 -19.18960 -19.14697 -19.14069 -19.13760 -14.40596 -10.36185 -10.32854 -10.32498 -10.28792 -10.25938 -10.25934 -10.25380 -10.23238 -10.20725 -10.20636 -10.20624 -10.18215 -10.16323 -9.48138 -9.48134 -7.24530 -7.24526 -7.23662 -7.23658 -7.23620 -7.23615 -1.16399 -1.13034 -1.09274 -1.06906 -1.04460 -0.99321 -0.92036 -0.88503 -0.84486 -0.82997 -0.78067 -0.77647 -0.75735 -0.70517 -0.68708 -0.67577 -0.64887 -0.62154 -0.61094 -0.58836 -0.56341 -0.54929 -0.52689 -0.51955 -0.50969 -0.50058 -0.49936 -0.49437 -0.47748 -0.46559 -0.45494 -0.45291 -0.44364 -0.43991 -0.42889 -0.42505 -0.42084 -0.40994 -0.40692 -0.40259 -0.39836 -0.39617 -0.37765 -0.37036 -0.36860 -0.35321 -0.34166 -0.33820 -0.33477 -0.32867 -0.32702 -0.31842 -0.31166 -0.30091 -0.27350 -0.26635 -0.06127 -0.04455 -0.04417 -0.01778 -0.01424 -0.00133 0.00952 0.01205 0.01766 0.02182 0.02663 0.02829 0.03206 0.03892 0.04395 0.04761 0.04903 0.05073 0.05812 0.06000 0.06420 0.07142 0.07524 0.07743 0.08179 0.08532 0.08965 0.09142 0.09441 0.09730 0.09844 0.09945 0.10536 0.10732 0.10946 0.11768 0.11998 0.12203 0.12432 0.12601 0.13006 0.13420 0.13697 0.14273 0.14990 0.15067 0.15475 0.15753 0.16118 0.16386 0.16808 0.17029 0.17446 0.17813 0.18242 0.18324 0.18588 0.18914 0.19231 0.19500 0.19896 0.20320 0.20527 0.21028 0.21250 0.21430 0.21660 0.21928 0.22130 0.22603 0.23025 0.23562 0.23916 0.24132 0.24292 0.24489 0.24756 0.25017 0.25406 0.25820 0.26061 0.26176 0.26609 0.26905 0.27068 0.27369 0.27741 0.27841 0.28564 0.29408 0.29621 0.29999 0.30365 0.30505 0.30976 0.31354 0.31666 0.31742 0.32107 0.32557 0.33001 0.33118 0.33514 0.33833 0.34073 0.34603 0.34654 0.35011 0.35099 0.35598 0.36075 0.36277 0.36900 0.37082 0.37314 0.37463 0.37661 0.38440 0.38608 0.39627 0.40108 0.40397 0.41048 0.41325 0.41462 0.41643 0.42142 0.42670 0.42879 0.43484 0.43746 0.44099 0.45220 0.45408 0.45578 0.45861 0.46517 0.47039 0.47213 0.47503 0.48142 0.48828 0.49317 0.49588 0.49812 0.50467 0.51258 0.51641 0.51918 0.52213 0.53131 0.53437 0.53792 0.54369 0.54793 0.55341 0.55849 0.56670 0.56745 0.57460 0.57618 0.57732 0.58317 0.58640 0.58948 0.59445 0.59864 0.60296 0.60989 0.61296 0.61894 0.62307 0.62636 0.62786 0.63208 0.63536 0.63869 0.65085 0.65500 0.65779 0.66131 0.66450 0.67253 0.67639 0.68582 0.68975 0.69090 0.69836 0.70053 0.70652 0.70889 0.71890 0.72725 0.73292 0.73938 0.74207 0.74604 0.75242 0.76104 0.76479 0.77027 0.77298 0.77951 0.78801 0.79641 0.80031 0.80676 0.81311 0.81757 0.82587 0.83371 0.84321 0.85070 0.85479 0.85548 0.86545 0.86766 0.87892 0.88265 0.89275 0.89968 0.90606 0.91781 0.91973 0.92368 0.93398 0.93737 0.94382 0.94756 0.95432 0.95993 0.96450 0.97444 0.98345 0.98795 0.99661 1.00525 1.00955 1.01630 1.02236 1.02499 1.03564 1.04029 1.04743 1.05401 1.05713 1.06423 1.06878 1.07278 1.07569 1.08051 1.08376 1.08785 1.10009 1.10685 1.10751 1.11735 1.11983 1.12476 1.12703 1.12749 1.12941 1.13438 1.13822 1.14243 1.14431 1.14962 1.15812 1.16354 1.16946 1.17139 1.17741 1.18216 1.18727 1.19145 1.19888 1.20746 1.21449 1.21918 1.22039 1.22208 1.23075 1.23444 1.24231 1.24537 1.24629 1.25095 1.25454 1.25921 1.26495 1.27104 1.27704 1.27811 1.28131 1.28999 1.29426 1.30329 1.30864 1.31235 1.31420 1.32056 1.32716 1.33112 1.33889 1.34021 1.34361 1.35051 1.35421 1.35755 1.36952 1.37473 1.38069 1.38642 1.39972 1.40328 1.41097 1.41337 1.42376 1.42965 1.44575 1.44648 1.45349 1.45994 1.46656 1.47336 1.47883 1.48938 1.49880 1.50313 1.50850 1.51467 1.51622 1.52270 1.52624 1.53738 1.54055 1.54800 1.56308 1.56913 1.57355 1.58904 1.59849 1.61059 1.62667 1.62946 1.63613 1.65101 1.65710 1.66603 1.68400 1.68912 1.69479 1.70740 1.71413 1.72914 1.73586 1.73816 1.74636 1.75287 1.76437 1.76815 1.78761 1.79875 1.80873 1.81437 1.83614 1.84789 1.85180 1.86839 1.87224 1.88519 1.89387 1.89674 1.89824 1.92155 1.93800 1.94039 1.94793 1.95861 1.96046 1.97416 1.99387 1.99754 2.00479 2.01704 2.02788 2.03597 2.04843 2.06262 2.07251 2.08280 2.08794 2.09529 2.09592 2.10555 2.11360 2.12076 2.12507 2.13569 2.14164 2.14609 2.16358 2.17100 2.17614 2.17964 2.19210 2.19740 2.20096 2.20393 2.20544 2.21609 2.21991 2.22907 2.24050 2.25218 2.25686 2.27270 2.27773 2.28096 2.30781 2.31326 2.31536 2.33655 2.34281 2.35213 2.37276 2.38572 2.39576 2.40735 2.41521 2.42662 2.43724 2.44257 2.46270 2.46971 2.50712 2.51201 2.52967 2.55878 2.56316 2.57874 2.59259 2.60638 2.61386 2.62240 2.64115 2.65315 2.68406 2.69645 2.72495 2.77198 2.78696 2.79128 2.80344 2.80753 2.81427 2.82034 2.82625 2.83530 2.84087 2.84691 2.85020 2.86159 2.86541 2.87296 2.88109 2.88460 2.89838 2.91193 2.91717 2.92066 2.92288 2.93578 2.93997 2.94199 2.95249 2.96118 2.96521 2.97048 2.98396 2.98954 2.99288 3.00348 3.01684 3.01924 3.02132 3.04294 3.05370 3.06838 3.09404 3.10470 3.10901 3.11314 3.11615 3.13107 3.13791 3.15934 3.17425 3.17997 3.19236 3.19400 3.19889 3.20379 3.21366 3.22647 3.23419 3.24666 3.25834 3.26529 3.27355 3.28665 3.29775 3.30283 3.30406 3.31298 3.32484 3.32938 3.34035 3.34812 3.36147 3.36658 3.38177 3.38673 3.40469 3.41606 3.42462 3.43548 3.43955 3.45209 3.46317 3.48256 3.48840 3.50286 3.51464 3.53160 3.54444 3.55518 3.56064 3.58218 3.58652 3.59649 3.61077 3.61463 3.61975 3.63330 3.63585 3.64802 3.65348 3.65843 3.67259 3.67510 3.68920 3.70380 3.71445 3.73256 3.75147 3.76667 3.77369 3.78434 3.80802 3.81722 3.83273 3.83804 3.84111 3.84878 3.85948 3.87189 3.89613 3.90856 3.92685 3.94431 3.95828 3.96661 3.96765 3.98154 3.99893 4.03700 4.04727 4.05758 4.06618 4.08211 4.09659 4.11366 4.11700 4.12405 4.14412 4.15391 4.21330 4.22703 4.24294 4.24917 4.26662 4.27928 4.28210 4.28794 4.29339 4.30784 4.31447 4.32162 4.32487 4.32984 4.34226 4.34676 4.35868 4.36852 4.38270 4.39588 4.42541 4.42919 4.44789 4.46698 4.47313 4.49359 4.49548 4.50568 4.50676 4.51682 4.54864 4.56854 4.57640 4.58794 4.59783 4.60076 4.61068 4.62450 4.62843 4.65572 4.66043 4.67434 4.68867 4.70298 4.71333 4.73472 4.75211 4.76851 4.79839 4.82562 4.86330 4.91036 4.96281 4.98650 4.99976 5.02633 5.05601 5.06612 5.07642 5.09204 5.10292 5.12465 5.13481 5.14890 5.15737 5.18733 5.20108 5.20645 5.21612 5.23364 5.23540 5.24406 5.25451 5.26670 5.26835 5.29356 5.31582 5.37081 5.40061 5.41556 5.41853 5.44185 5.46869 5.47914 5.48502 5.50290 5.51166 5.52529 5.54803 5.55694 5.56346 5.57697 5.59607 5.59802 5.62456 5.63063 5.66058 5.67372 5.70268 5.72707 5.74308 5.75536 5.76546 5.78048 5.80726 5.81664 5.82437 5.82914 5.84516 5.86057 5.91132 5.91649 5.93992 5.97004 5.97215 6.01584 6.04981 6.05799 6.11215 6.14160 6.21597 6.25836 6.32880 6.34699 6.35662 6.38077 6.44615 6.47345 6.55142 6.61524 6.76099 6.85037 6.91880 7.05144 7.09787 7.10597 7.12751 7.13674 7.14254 7.14989 7.19905 7.20081 7.22391 7.23399 7.26308 7.26809 7.28253 7.28926 7.29329 7.30341 7.31688 7.33506 7.34936 7.37687 7.40679 7.41489 7.41961 7.42157 7.42792 7.43576 7.43889 7.52822 7.55934 7.61628 7.63769 7.63949 7.65751 7.66309 7.68046 7.72430 7.77991 7.80736 7.83588 7.84099 7.87722 7.88271 7.91144 7.91499 7.93747 7.94267 7.97376 8.01662 8.04628 8.07798 8.13520 8.17396 8.21488 8.22405 8.24831 8.25193 8.28424 8.29651 8.38366 8.38856 8.40919 8.41677 8.57302 8.65261 8.73336 8.78371 9.33747 10.02116 10.02188 10.53334 10.64054 10.85860 11.38377 11.40834 14.37229 14.38191 14.40228 14.40980 14.41271 14.43681 14.43991 14.45489 14.46777 14.52046 14.55026 14.58731 14.67577 14.68110 14.69461 14.72336 14.78738 14.84528 14.94009 14.98332 15.07435 15.08374 15.16576 15.21504 15.25172 24.03984 24.24497 24.33238 24.48993 24.51906 24.91594 24.96804 25.11363 25.14175 25.19124 25.37939 25.38412 25.78075 26.01229 26.06432 26.99377 27.20351 28.09932 28.21463 36.15999 50.25191 50.28772 50.47213 50.49817 50.52200 216.02022 216.03581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.328806 -0.330463 -0.647396 -0.486419 -0.802115 -0.761219 -0.821409 -0.654936 -0.104129 0.890162 -0.324702 0.940850 1.372377 0.189397 -0.722911 -0.808530 0.176956 1.657153 1.755069 -1.597447 -0.502922 0.184237 0.197486 0.173811 0.177759 0.173225 0.176279 0.169095 0.177808 0.160850 0.158467 0.162422 -0.00000 4.3084 1.5408 -3.8573 5.9846 -110.1619 -138.2683 -149.2064 2.7440 -6.4745 14.2274 22.3837 -5.7228 -16.6609 2.7440 -6.4745 14.2274 179.0899 11.4255 -14.6253 44.2797 48.5113 -23.3492 -4.4223 5.9699 -25.1209 12.9151 -7782.4216 -2430.7077 -746.6256 142.5144 -54.1269 56.3168 73.2389 -32.8213 29.3356 -1745.4664 -1654.2927 -551.6044 29.1967 3.9295 -7.8754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-11T00:00:00.000 0 Single Point chlozolinate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1853.76777 RMSD=2.652e-09 Dipole=-1.6413206,1.6299667,-0.4392788 Quadrupole=15.9101411,-17.6768198,1.7666787,-6.3135076,3.328614,5.3068776 PG=C01 [X(C13H11Cl2N1O5)] 0 4.4766034157 0.1600535331 2.5454437364 0 3.4761750483 0.5925490244 -2.7698246302 0 -2.1390321777 -1.2786281925 1.3816068456 0 -4.075060088 0.4271662882 -1.0754195713 0 -1.1730867012 1.600066677 -0.3858177254 0 -3.3067363267 -1.6933027806 -1.0095720916 0 -0.1762591664 -2.2896714529 1.8180337665 0 -0.2819064713 -0.2916935298 0.625190186 0 -2.5934397031 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