Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF1 water EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6817,-.033,.4272;2.5338,-1.2571,-1.4983;.0209,-1.02,-.4845;1.1482,.9987,-.1854;1.1733,1.9791,.7261;1.3721,2.8234,-1.341;3.623,-.7899,.5922;2.3178,-1.2166,-.1099;1.0636,-.3907,.214;4.2292,.504,.0425;3.3789,-.6414,2.0949;4.6352,-1.9222,.3801;1.268,1.5178,-1.4108;-1.2785,-.725,-.2127;1.3135,3.0481,-.0134;-1.7053,.1469,.7809;-2.215,-1.3791,-1.0092;-3.0651,.3567,.9748;-3.5672,-1.1708,-.814;-3.9869,-.2996,.1809;2.0791,-2.2187,.2752;.8866,-.3939,1.2919;4.361,.4751,-1.0387;3.6496,1.3911,.2953;5.2188,.649,.4815;2.9042,-1.5298,2.5181;2.7566,.2213,2.3366;4.3289,-.5026,2.6133;4.2564,-2.8741,.7602;5.5621,-1.7027,.9126;4.8855,-2.0576,-.672;1.8583,-1.8106,-1.9028;1.2641,.9319,-2.3141;1.3697,4.0326,.4235;-1.0155,.6801,1.4191;-1.8828,-2.0577,-1.7838;-3.3885,1.0375,1.75;-4.2839,-1.6868,-1.4374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615711/Gau-8922.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615711/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF1/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7332 1.4057 0.9624 1.404 1.3599 1.3389 1.4481 1.3363 1.3074 1.3115 1.3478 1.5423 1.531 1.5296 1.5335 1.5362 1.0998 1.0924 1.0896 1.0894 1.0922 1.0926 1.0909 1.0911 1.0928 1.0913 1.0898 1.0766 1.3891 1.3926 1.0785 1.3895 1.0805 1.382 1.082 1.3824 1.0812 1.3874 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.8976 120.8676 121.061 109.7623 129.1152 102.4577 102.4131 113.9211 109.8183 106.9393 109.5041 108.2376 108.2367 109.1221 110.4373 110.667 116.4996 106.0457 103.8174 109.6452 105.1001 111.6684 114.2069 106.5214 109.8023 112.4456 113.2191 109.0666 108.4299 107.0226 106.2986 111.7755 112.6753 109.8885 108.0229 107.3175 106.9023 111.4832 110.1582 112.1438 107.4498 107.8876 107.5168 110.1839 123.8906 125.9207 124.9324 115.2407 119.8246 115.1815 121.5248 123.2924 119.6838 122.4205 117.8956 120.4222 119.8359 119.7415 120.0539 119.2005 120.7456 119.4712 119.6853 120.8435 119.8318 119.6244 120.5439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 159.6959 -71.0197 43.3716 -70.51 166.3105 47.3128 -2.9027 177.6515 177.1912 -0.2054 128.9703 -113.4001 7.9846 -54.188 63.4416 -175.1737 -0.0367 -179.2828 -177.1622 3.5917 0.3907 179.9868 0.2538 179.4811 -0.4144 179.9974 52.6512 -73.21 171.8872 175.888 50.0268 -64.8759 -66.8865 167.2523 52.3496 -52.7371 70.5903 -171.286 -176.1447 -52.8173 65.3064 66.0632 -170.6094 -52.4858 51.65 -70.2192 170.6878 177.4452 55.576 -63.5169 -64.762 173.3688 54.2758 -57.1631 -176.3571 63.9368 179.6996 60.5056 -59.2004 61.0994 -58.0946 -177.8006 57.8732 -62.3314 178.1136 -176.9279 62.8674 -56.6875 -60.7807 179.0147 59.4597 -179.2297 0.9124 0.1925 -179.6655 179.1956 -0.575 -0.2806 179.9487 -0.047 -179.9622 179.8173 -0.0979 0.2197 -179.8317 179.9906 -0.0608 -179.9638 -0.0133 -0.05 179.9005 179.8779 -0.0727 -0.0701 179.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1732.6043380116 38 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= 556 RedAO= T EigKep= 1.32D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.96D-07 NBFU= 554 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00309 0.00339 0.00343 0.00394 0.00658 0.00785 0.01072 0.01781 0.01981 0.02201 0.02223 0.02250 0.02256 0.02272 0.02286 0.02291 0.02302 0.02309 0.02638 0.02656 0.04093 0.04483 0.04671 0.04994 0.05152 0.05283 0.05301 0.05446 0.05506 0.05619 0.05685 0.05719 0.05890 0.06335 0.06714 0.07836 0.08749 0.14236 0.14912 0.15251 0.15756 0.15946 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16009 0.16024 0.16045 0.16095 0.16104 0.16228 0.16499 0.17914 0.18908 0.19448 0.21600 0.22090 0.23088 0.23308 0.24576 0.24988 0.25155 0.26252 0.27957 0.28723 0.28942 0.29726 0.30091 0.31330 0.33455 0.34084 0.34348 0.34507 0.34536 0.34636 0.34664 0.34721 0.34797 0.34890 0.35008 0.35329 0.35772 0.35861 0.35883 0.36192 0.36650 0.36853 0.37880 0.41187 0.43045 0.43362 0.44283 0.46692 0.47430 0.47693 0.48222 0.49120 0.51593 0.52477 0.54774 0.55401 0.55915 0.60220 0.63301 -1.11964856e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34227 2.70137 1.82470 2.68849 2.61025 2.57773 2.75955 2.54499 2.49310 2.50496 2.57851 2.93018 2.91080 2.90777 2.91480 2.91348 2.07282 2.05666 2.06332 2.06099 2.06717 2.06867 2.06438 2.06626 2.06838 2.06635 2.06391 2.03420 2.63479 2.63909 2.03869 2.63766 2.04181 2.62539 2.04692 2.62310 2.04564 2.63180 2.04549 1.88847 2.10087 2.12035 1.91388 2.24815 1.78957 1.79547 1.97211 1.91684 1.86529 1.91690 1.89563 1.89489 1.90130 1.92418 1.91101 2.04101 1.86952 1.81147 1.91232 1.82810 1.94375 1.99838 1.86302 1.91987 1.94546 1.96429 1.90245 1.89374 1.88255 1.87224 1.94243 1.95734 1.91069 1.89173 1.88285 1.87616 1.93797 1.91753 1.94532 1.88577 1.88959 1.88584 1.92160 2.14681 2.21471 2.17382 2.00728 2.10194 2.00421 2.12531 2.15363 2.08504 2.12545 2.07269 2.09712 2.08199 2.10407 2.08765 2.08984 2.10569 2.07813 2.09882 2.10623 2.08470 2.08200 2.11648 2.96029 -1.06136 0.92104 -1.15416 2.97753 0.90296 -0.20024 2.95978 3.09637 -0.00563 2.22921 -2.00656 0.12236 -0.96023 1.08719 -3.06708 0.00049 -3.12994 -3.09777 0.05498 0.00913 3.14136 0.00471 3.13461 -0.00894 -3.14101 0.93228 -1.26315 2.99779 3.07914 0.88372 -1.13853 -1.15176 2.93601 0.91376 -0.92904 1.20329 -3.00507 -3.07587 -0.94354 1.13128 1.13741 -3.01345 -0.93862 0.89311 -1.22942 2.97292 3.07217 0.94964 -1.13121 -1.14066 3.02000 0.93915 -1.02629 -3.11135 1.08201 3.12411 1.03905 -1.05077 1.04038 -1.04469 -3.13451 1.01835 -1.07662 3.10897 -3.08084 1.10737 -0.99022 -1.02679 -3.12177 1.06383 -3.11913 0.02594 0.00309 -3.13502 3.11847 -0.02089 -0.00551 3.13831 -0.00026 -3.14009 3.13796 -0.00187 0.00501 -3.14053 -3.13884 -0.00119 -3.13872 -0.00017 0.00110 3.13964 3.13635 -0.00220 -0.00128 -3.13983 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 -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 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0.00007 -0.00002 -0.00004 -0.00009 -0.00007 -0.00004 -0.00006 -0.00005 -0.00002 0.00003 0.00002 0.00000 -0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00004 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00013 -0.00014 -0.00010 -0.00011 -0.00012 -0.00010 -0.00010 -0.00012 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00038 -0.00040 -0.00039 0.00061 0.00059 -0.00000 0.00003 -0.00012 -0.00010 -0.00011 -0.00016 -0.00013 -0.00014 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00011 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 3.34224 2.70137 1.82470 2.68849 2.61022 2.57775 2.75954 2.54500 2.49310 2.50496 2.57853 2.93019 2.91079 2.90777 2.91479 2.91348 2.07281 2.05666 2.06332 2.06100 2.06717 2.06867 2.06438 2.06626 2.06838 2.06635 2.06391 2.03419 2.63478 2.63910 2.03869 2.63765 2.04181 2.62537 2.04692 2.62310 2.04564 2.63181 2.04549 1.88847 2.10086 2.12034 1.91388 2.24816 1.78957 1.79547 1.97211 1.91685 1.86528 1.91690 1.89563 1.89488 1.90130 1.92420 1.91100 2.04102 1.86953 1.81146 1.91232 1.82811 1.94374 1.99840 1.86301 1.91985 1.94546 1.96429 1.90245 1.89374 1.88256 1.87225 1.94242 1.95735 1.91068 1.89173 1.88285 1.87616 1.93797 1.91753 1.94532 1.88577 1.88959 1.88584 1.92160 2.14681 2.21471 2.17384 2.00727 2.10193 2.00421 2.12531 2.15363 2.08504 2.12546 2.07268 2.09713 2.08200 2.10406 2.08766 2.08983 2.10569 2.07814 2.09882 2.10622 2.08471 2.08201 2.11646 2.96025 -1.06138 0.92101 -1.15454 2.97713 0.90257 -0.19963 2.96037 3.09637 -0.00560 2.22909 -2.00665 0.12225 -0.96039 1.08705 -3.06723 0.00047 -3.12996 -3.09776 0.05499 0.00910 3.14135 0.00472 3.13461 -0.00893 -3.14102 0.93229 -1.26315 2.99779 3.07917 0.88373 -1.13852 -1.15173 2.93601 0.91376 -0.92901 1.20331 -3.00504 -3.07586 -0.94354 1.13130 1.13743 -3.01343 -0.93860 0.89310 -1.22944 2.97291 3.07216 0.94963 -1.13121 -1.14066 3.01999 0.93915 -1.02628 -3.11135 1.08202 3.12412 1.03906 -1.05076 1.04038 -1.04468 -3.13450 1.01826 -1.07673 3.10887 -3.08092 1.10727 -0.99031 -1.02686 -3.12186 1.06375 -3.11914 0.02595 0.00311 -3.13499 3.11849 -0.02086 -0.00552 3.13831 -0.00027 -3.14010 3.13793 -0.00189 0.00500 -3.14052 -3.13886 -0.00120 -3.13872 -0.00018 0.00108 3.13963 3.13637 -0.00218 -0.00128 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001382 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.836296e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4295 0.9656 1.4227 1.3813 1.3641 1.4603 1.3468 1.3193 1.3256 1.3645 1.5506 1.5403 1.5387 1.5424 1.5417 1.0969 1.0883 1.0919 1.0906 1.0939 1.0947 1.0924 1.0934 1.0945 1.0935 1.0922 1.0765 1.3943 1.3965 1.0788 1.3958 1.0805 1.3893 1.0832 1.3881 1.0825 1.3927 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.2014 120.3707 121.4871 109.6572 128.8095 102.5348 102.8729 112.9936 109.8269 106.8732 109.8301 108.6114 108.569 108.9366 110.2475 109.493 116.9415 107.1157 103.7895 109.5679 104.7426 111.3687 114.499 106.7429 110.0002 111.4666 112.5453 109.0023 108.5035 107.8624 107.2714 111.2928 112.1475 109.4745 108.3879 107.8792 107.4961 111.0375 109.8667 111.4585 108.0468 108.2654 108.0504 110.0997 123.0033 126.8934 124.5508 115.0085 120.4322 114.8328 121.7711 123.3938 119.4641 121.7792 118.7564 120.1564 119.2894 120.5541 119.6134 119.7392 120.6473 119.0679 120.2538 120.6779 119.4446 119.29 121.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 169.612 -60.8113 52.7716 -66.1284 170.5999 51.736 -11.4731 169.583 177.4091 -0.3226 127.7245 -114.9673 7.0106 -55.0171 62.2911 -175.731 0.0283 -179.3326 -177.4893 3.1499 0.5228 179.9868 0.2701 179.5999 -0.5124 -179.9666 53.4154 -72.373 171.7607 176.4217 50.6333 -65.233 -65.9908 168.2207 52.3545 -53.2301 68.9434 -172.1779 -176.2346 -54.061 64.8176 65.1687 -172.6577 -53.7791 51.1715 -70.4405 170.336 176.0222 54.4102 -64.8133 -65.3549 173.0331 53.8095 -58.802 -178.2673 61.9949 178.9985 59.5331 -60.2047 59.6092 -59.8561 -179.594 58.3473 -61.686 178.1311 -176.5193 63.4473 -56.7356 -58.8307 -178.864 60.9531 -178.7128 1.4865 0.1771 -179.6236 178.6754 -1.197 -0.3157 179.8118 -0.0151 -179.914 179.7917 -0.1072 0.2868 -179.9391 -179.8424 -0.0683 -179.8352 -0.01 0.0628 179.888 179.6996 -0.1259 -0.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0455767889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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4.960606 5.994956 5.726067 5.955946 4.919848 2.653658 0.000000 8.010414 5.803772 5.355250 3.134313 2.098379 2.155485 5.420735 5.424449 4.485117 4.630862 5.476975 6.892179 3.144486 5.465289 1.078829 4.988419 6.550592 5.745259 7.145757 6.776533 6.359372 4.588292 4.935076 3.561577 5.194428 6.251346 4.604893 5.982982 7.591855 7.224684 7.191810 6.223821 4.171319 0.000000 4.869852 5.018753 2.755533 2.780935 2.716095 4.358336 4.959635 4.130981 2.638796 5.461070 4.660281 6.328656 3.835063 2.167529 3.735614 1.080478 3.411463 2.136990 3.880973 3.377503 4.366581 2.163607 5.946878 4.873863 6.337679 4.623355 3.945835 5.637240 6.396388 7.049045 6.831039 4.962946 4.469075 4.357498 0.000000 4.886940 4.469979 2.529220 4.511859 5.587277 5.716832 6.166716 4.629885 3.939410 6.837370 6.773079 6.927323 4.631704 2.145634 6.162583 3.397081 1.083183 3.871311 2.152538 3.386611 4.540635 4.510454 6.692061 6.754091 7.907506 6.573738 6.679297 7.851128 6.809361 7.986531 6.852191 3.644592 4.202810 7.126476 4.301642 0.000000 2.874560 7.178459 4.597442 4.954737 4.769888 5.968169 7.400433 6.454742 4.958195 7.860692 7.065408 8.734783 5.678365 3.390589 5.413598 2.149199 3.870730 1.082505 3.404662 2.151861 6.578128 4.575219 8.272732 7.200447 8.746923 6.924193 6.313578 8.013368 8.724546 9.485974 9.193911 6.920946 6.213877 5.774093 2.452582 4.953806 0.000000 2.876015 6.835831 4.491049 6.119088 6.843786 7.041527 8.284778 6.812249 5.780770 8.898630 8.630188 9.206237 6.267215 3.397080 7.319849 3.883130 2.148746 3.404076 1.082425 2.156268 6.722076 6.070226 8.851422 8.609624 9.969681 8.376285 8.321970 9.722747 9.059634 10.229940 9.239534 6.076146 6.050894 8.085388 4.963365 2.485292 4.298873 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8366,-.0124,.4054;2.4198,-1.1751,-1.5688;-.0836,-1.0719,-.4596;.9794,1.0068,-.148;.9646,1.9965,.7907;1.0945,2.8722,-1.2903;3.5647,-.7311,.5237;2.2424,-1.1798,-.1504;.9659,-.4035,.2303;4.0887,.6134,-.0151;3.37,-.6426,2.0474;4.6124,-1.823,.225;1.0565,1.5501,-1.3779;-1.4029,-.76,-.195;1.0422,3.0894,.0558;-1.8311,.0203,.8783;-2.3292,-1.3089,-1.0844;-3.1962,.247,1.0608;-3.6884,-1.0862,-.9022;-4.1082,-.3062,.1725;2.0376,-2.2024,.1895;.8168,-.4377,1.3079;4.1739,.6018,-1.1036;3.457,1.4543,.2736;5.0847,.7987,.3974;2.9317,-1.563,2.4463;2.7303,.1956,2.3329;4.3397,-.4956,2.5309;4.2869,-2.7952,.6082;5.561,-1.5695,.7063;4.7928,-1.9209,-.8478;1.6558,-1.6085,-1.9698;1.0715,.9615,-2.279;1.0532,4.0727,.4995;-1.1332,.4604,1.5759;-1.9759,-1.9096,-1.9136;-3.5334,.8533,1.8917;-4.4077,-1.5117,-1.59; 0.6399946 0.1557413 0.1430102 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.73D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 5.64324102e-01 -1.84518268e+00 5.23991397e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015006379 0.002420215 0.002197137 0.003967826 -0.000884642 -0.013511771 0.004362386 -0.008916720 -0.007616391 -0.000523157 -0.009728377 -0.002954343 -0.001373844 0.003356359 0.017869388 0.001323623 0.011329164 -0.009839279 0.001665541 -0.000160909 0.001912672 -0.001103475 -0.002388875 0.012912876 0.004273308 -0.001779777 0.008803588 0.002247525 0.005521218 -0.001330953 -0.000761576 0.000986708 0.005900792 0.003530338 -0.004420404 -0.000336196 0.000113922 -0.009115853 -0.013946240 -0.007903897 0.001293026 0.001236567 0.001345035 0.016226840 0.006163171 0.003049390 0.003430024 0.004019450 0.000907492 -0.003103182 -0.003780709 -0.000753414 0.003217308 0.003890726 -0.002709407 -0.002874715 -0.003499200 0.007671815 -0.001140131 -0.001032231 -0.000725035 0.000908933 -0.002161905 -0.000072969 -0.000468814 -0.002140280 -0.001011641 -0.001039514 -0.001888264 -0.001793006 0.000274543 -0.000154209 0.001329804 -0.000480542 0.000944989 -0.000952834 -0.001575022 -0.000164736 -0.000785224 0.000932914 -0.000562689 0.001921155 0.000154834 0.000163211 -0.001155536 -0.000949080 0.000565824 0.001248698 0.000985282 0.000842094 -0.000530018 0.000390626 -0.002081645 -0.002226011 -0.000695397 -0.001280457 -0.000118578 -0.001765045 0.001257484 0.000004128 0.000512386 0.000217536 0.001100486 -0.000529261 -0.000637698 0.001694010 -0.000287766 -0.000311416 -0.000919443 0.000606795 0.000665976 -0.001331039 -0.000243152 -0.000332869 0.017869388 0.004706985 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53292419295 -1319.53292692624 -0.000002733290 -1319.53292694492 -0.000000018683 -1319.53292694804 -0.000000003118 -1319.53292694918 -0.000000001139 -1319.53292694919 -0.000000000012 -1319.53292694914 0.000000000052 -1319.53292695 7 1.314787317924e+03 -6.538779046550e+03 2.182268818942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT126298.700S 2021-08-31T22:27:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.334092 -0.352385 -0.015681 0.305144 -0.240899 -0.201485 0.517035 -0.254927 -0.580303 -0.618824 -0.607182 -0.574874 -0.075056 -0.157710 -0.120824 -0.266968 -0.112031 -0.516125 -0.488981 0.758754 0.193601 0.241211 0.167334 0.149152 0.158496 0.161756 0.150331 0.161787 0.150907 0.155936 0.156515 0.323503 0.199699 0.174559 0.187141 0.169520 0.183137 0.184647 -0.00000 -101.55816 -19.17435 -19.13351 -14.40869 -14.35132 -14.31918 -10.28563 -10.25076 -10.24651 -10.23880 -10.23432 -10.22828 -10.19251 -10.19224 -10.18798 -10.18727 -10.18623 -10.15205 -10.14940 -10.14864 -9.47271 -7.23714 -7.22762 -7.22734 -1.10735 -1.07982 -1.03538 -0.91609 -0.89737 -0.85900 -0.84110 -0.82101 -0.77260 -0.76489 -0.72334 -0.68258 -0.68163 -0.67022 -0.64273 -0.63667 -0.62278 -0.59381 -0.57356 -0.54189 -0.53453 -0.52145 -0.50229 -0.49637 -0.48222 -0.48024 -0.46223 -0.45371 -0.44912 -0.43905 -0.43407 -0.42515 -0.42144 -0.41729 -0.39869 -0.38915 -0.38342 -0.37837 -0.37801 -0.37087 -0.36114 -0.35539 -0.34807 -0.32992 -0.32670 -0.32418 -0.32214 -0.32058 -0.31328 -0.29967 -0.28962 -0.28090 -0.27371 -0.23951 -0.03090 -0.01921 -0.01656 0.00266 0.00712 0.01259 0.01847 0.02259 0.02421 0.03103 0.03687 0.04124 0.04286 0.04525 0.05100 0.05449 0.05845 0.05984 0.06697 0.07217 0.07380 0.07482 0.08112 0.08179 0.08650 0.09072 0.09527 0.10008 0.10432 0.10675 0.11177 0.11633 0.11878 0.12028 0.12448 0.12885 0.13165 0.13413 0.13661 0.14217 0.14527 0.14785 0.14912 0.15366 0.15629 0.15821 0.16373 0.16650 0.16817 0.17176 0.17978 0.18335 0.18534 0.18652 0.19223 0.19471 0.19676 0.20132 0.20482 0.20563 0.20919 0.21305 0.21363 0.21813 0.21970 0.22052 0.22164 0.22459 0.22824 0.23388 0.23645 0.23882 0.24349 0.24462 0.24532 0.24887 0.25035 0.25452 0.25823 0.26066 0.26415 0.26540 0.27109 0.27592 0.27700 0.28030 0.28442 0.28756 0.29030 0.29698 0.29994 0.30259 0.30558 0.30801 0.31540 0.31924 0.32312 0.33027 0.33240 0.33600 0.34092 0.34439 0.35369 0.35443 0.36136 0.37081 0.37191 0.37949 0.38415 0.39065 0.39645 0.40888 0.41271 0.42198 0.42880 0.43231 0.44133 0.44985 0.45371 0.45958 0.46034 0.46217 0.47998 0.48909 0.49204 0.50502 0.50863 0.51099 0.53187 0.53454 0.54200 0.54818 0.55781 0.56015 0.56594 0.57101 0.57773 0.58755 0.59452 0.59807 0.60301 0.61055 0.61411 0.61996 0.62861 0.62964 0.63484 0.63854 0.65187 0.65370 0.66367 0.66685 0.67113 0.67657 0.68315 0.68669 0.69651 0.69947 0.70266 0.71163 0.71219 0.72321 0.72693 0.73512 0.74103 0.74325 0.74797 0.75151 0.75719 0.76308 0.77228 0.78369 0.78728 0.79122 0.80095 0.81602 0.82480 0.82971 0.83750 0.84519 0.85055 0.85220 0.85711 0.86352 0.86597 0.87016 0.87486 0.89221 0.89445 0.90192 0.91329 0.91872 0.92922 0.93763 0.94699 0.95311 0.96863 0.98099 0.99135 1.00131 1.01142 1.01942 1.02849 1.03605 1.03962 1.05051 1.06032 1.07281 1.07466 1.07688 1.08789 1.10006 1.10869 1.11549 1.13082 1.13531 1.14891 1.16241 1.18692 1.19588 1.19926 1.20278 1.22287 1.23247 1.24262 1.24670 1.26407 1.29048 1.29136 1.29860 1.31519 1.32676 1.33347 1.35262 1.37065 1.37291 1.39697 1.41501 1.42717 1.44121 1.45875 1.46435 1.48252 1.49074 1.49278 1.50355 1.50976 1.51809 1.53391 1.53779 1.54305 1.55341 1.56415 1.57164 1.57863 1.58053 1.60259 1.60759 1.61500 1.61863 1.62431 1.62870 1.64426 1.64893 1.65593 1.67239 1.67766 1.68433 1.69688 1.70089 1.70118 1.72312 1.72926 1.73173 1.74313 1.74903 1.75879 1.76716 1.77152 1.77823 1.78441 1.79312 1.81092 1.82184 1.83039 1.84498 1.85331 1.85622 1.86580 1.88206 1.90497 1.90748 1.91154 1.92393 1.92805 1.93248 1.96392 1.96785 1.98164 1.98820 2.00591 2.00772 2.03059 2.03625 2.04009 2.05836 2.06518 2.07603 2.08136 2.09497 2.10316 2.12782 2.13258 2.14747 2.17222 2.18209 2.18907 2.19105 2.22094 2.22871 2.26015 2.26785 2.28568 2.28786 2.30755 2.31030 2.32526 2.34491 2.35524 2.37151 2.37920 2.40141 2.41753 2.42101 2.43691 2.45230 2.45820 2.46746 2.47746 2.48906 2.49641 2.53706 2.54288 2.54446 2.55009 2.55240 2.55960 2.58209 2.59199 2.59955 2.61283 2.62483 2.63562 2.64653 2.65908 2.66288 2.66839 2.67194 2.68674 2.70039 2.71126 2.71947 2.73092 2.73441 2.75197 2.76016 2.76302 2.76633 2.78060 2.79397 2.80066 2.80504 2.81703 2.82463 2.83434 2.84435 2.86739 2.87879 2.91276 2.91522 2.92407 2.93401 2.93576 2.94706 2.96233 2.97556 3.00627 3.02708 3.03800 3.06409 3.08447 3.08822 3.09687 3.12503 3.12866 3.15305 3.16347 3.18498 3.19149 3.20326 3.20999 3.21999 3.27909 3.28254 3.30331 3.33597 3.34870 3.37472 3.40676 3.44991 3.50065 3.53685 3.59252 3.60972 3.64746 3.65831 3.69576 3.72155 3.79139 3.80204 3.80664 3.81314 3.82179 3.83925 3.84503 3.86848 3.91882 3.93270 3.94592 3.96802 3.99736 4.04675 4.07794 4.13371 4.16112 4.17834 4.20295 4.25062 4.29891 4.30459 4.35703 4.48595 4.66117 4.80332 4.84403 5.06889 5.10747 5.15702 5.41654 5.44279 5.46792 5.66934 5.82887 9.77405 23.57952 23.78565 23.80959 23.82615 23.91184 23.94895 23.96637 23.97772 23.98970 24.00097 24.02235 24.03726 24.09501 24.17321 25.82798 26.12671 26.59206 35.50277 35.53667 35.68950 49.95163 49.99085 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327558 -0.373143 0.002614 0.336393 -0.252278 -0.216424 0.493045 -0.071321 -0.768324 -0.636037 -0.602437 -0.555872 -0.083886 -0.362792 -0.117979 -0.015062 -0.229136 -0.408428 -0.776910 1.005233 0.194232 0.246309 0.167795 0.149093 0.159478 0.162226 0.150265 0.162794 0.151363 0.156710 0.157070 0.322696 0.205443 0.181728 0.189301 0.172885 0.186589 0.189210 -0.00000 5.97720175e-01 -1.70899152e+00 6.08911002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5193 -4.3438 1.5477 4.8551 -144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8369 -10.6550 1.9503 8.7048 -2.8629 9.6633 9.8369 89.9801 -24.3032 -13.7172 -8.8166 -10.4252 8.5599 -19.4930 -26.1625 21.8600 -13.0819 -8392.0764 -1564.0287 -821.4825 15.8536 157.8989 -33.0949 148.3348 -16.0242 59.3774 -1610.2989 -1446.6603 -445.4314 49.7223 47.6612 -14.4453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.5329269 7.128E-9 2.996E-6 -8.2005039,2.1543266,6.0461773,-1.7229017,7.2157524,7.3311522 C01 [X(C14H18Cl1N3O2)] 0.5542045 -1.6929056 0.6896535 0.000006653 0.000000301 -0.000003012 0.000001329 -0.000000091 -0.000000725 -0.000007076 0.000001364 -0.000002245 -0.000000550 -0.000011579 -0.000001138 -0.000001167 0.000003908 0.000008469 0.000001593 -0.000000142 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0.000001023 0.000002824 0.000002951 0.000001242 -0.000000997 0.000005033 0.000000129 -0.000000951 -0.000000932 -0.000000215 0.000003750 -0.000003130 -0.000000147 -0.000001006 -0.000000055 -0.000000194 0.000004215 -0.000003366 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7167,.1051,.3281;2.5399,-1.3056,-1.4761;.0245,-1.105,-.4084;1.1256,.9635,-.1704;1.1186,1.9926,.725;1.2944,2.7756,-1.3893;3.6654,-.7953,.6117;2.3433,-1.246,-.0615;1.078,-.4288,.2674;4.2241,.5142,.0238;3.452,-.6377,2.1274;4.6944,-1.9197,.3749;1.2305,1.4519,-1.421;-1.2916,-.7558,-.1762;1.2285,3.0512,-.0546;-1.7181,.0782,.8565;-2.2169,-1.3237,-1.0547;-3.0806,.3397,1.0096;-3.5736,-1.0664,-.9017;-3.9917,-.2328,.1327;2.113,-2.2488,.3187;.9138,-.4137,1.3432;4.3237,.4543,-1.0619;3.6061,1.3792,.2674;5.2181,.6971,.4423;2.9896,-1.5312,2.5588;2.8258,.2246,2.3677;4.4179,-.4894,2.6181;4.3439,-2.8679,.7945;5.6414,-1.6647,.8586;4.8872,-2.067,-.69;1.7726,-1.7405,-1.8692;1.2455,.825,-2.296;1.2537,4.0522,.347;-1.0208,.5338,1.5448;-1.8649,-1.9664,-1.8524;-3.4165,.9877,1.809;-4.2922,-1.5065,-1.581; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF1 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7167,.1051,.3281;2.5399,-1.3056,-1.4761;.0245,-1.105,-.4083;1.1256,.9635,-.1704;1.1186,1.9926,.725;1.2944,2.7756,-1.3893;3.6654,-.7953,.6117;2.3433,-1.246,-.0615;1.078,-.4288,.2674;4.2241,.5142,.0238;3.452,-.6377,2.1274;4.6944,-1.9197,.3749;1.2305,1.4519,-1.421;-1.2916,-.7558,-.1762;1.2285,3.0512,-.0546;-1.7181,.0782,.8565;-2.2169,-1.3237,-1.0547;-3.0806,.3397,1.0096;-3.5736,-1.0664,-.9017;-3.9917,-.2328,.1327;2.113,-2.2488,.3187;.9138,-.4137,1.3432;4.3237,.4543,-1.0619;3.6061,1.3792,.2674;5.2181,.6971,.4423;2.9896,-1.5312,2.5588;2.8258,.2246,2.3677;4.4179,-.4894,2.6181;4.3439,-2.8679,.7945;5.6414,-1.6647,.8586;4.8872,-2.067,-.69;1.7726,-1.7405,-1.8692;1.2455,.825,-2.296;1.2537,4.0522,.347;-1.0208,.5338,1.5448;-1.8649,-1.9664,-1.8524;-3.4165,.9877,1.809;-4.2922,-1.5065,-1.581; Optimization triadimenol_RR CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4295 0.9656 1.4227 1.3813 1.3641 1.4603 1.3468 1.3193 1.3256 1.3645 1.5506 1.5403 1.5387 1.5424 1.5417 1.0969 1.0883 1.0919 1.0906 1.0939 1.0947 1.0924 1.0934 1.0945 1.0935 1.0922 1.0765 1.3943 1.3965 1.0788 1.3958 1.0805 1.3893 1.0832 1.3881 1.0825 1.3927 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.2014 120.3707 121.4871 109.6572 128.8095 102.5348 102.8729 112.9936 109.8269 106.8732 109.8301 108.6114 108.569 108.9366 110.2475 109.493 116.9415 107.1157 103.7895 109.5679 104.7426 111.3687 114.499 106.7429 110.0002 111.4666 112.5453 109.0023 108.5035 107.8624 107.2714 111.2928 112.1475 109.4745 108.3879 107.8792 107.4961 111.0375 109.8667 111.4585 108.0468 108.2654 108.0504 110.0997 123.0033 126.8934 124.5508 115.0085 120.4322 114.8328 121.7711 123.3938 119.4641 121.7792 118.7564 120.1564 119.2894 120.5541 119.6134 119.7392 120.6473 119.0679 120.2538 120.6779 119.4446 119.29 121.2653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 169.612 -60.8113 52.7716 -66.1284 170.5999 51.736 -11.4731 169.583 177.4091 -0.3226 127.7245 -114.9673 7.0106 -55.0171 62.2911 -175.731 0.0283 -179.3326 -177.4893 3.1499 0.5228 179.9868 0.2701 179.5999 -0.5124 -179.9666 53.4154 -72.373 171.7607 176.4217 50.6333 -65.233 -65.9908 168.2207 52.3545 -53.2301 68.9434 -172.1779 -176.2346 -54.061 64.8176 65.1687 -172.6577 -53.7791 51.1715 -70.4405 170.336 176.0222 54.4102 -64.8133 -65.3549 173.0331 53.8095 -58.802 -178.2673 61.9949 178.9985 59.5331 -60.2047 59.6092 -59.8561 -179.594 58.3473 -61.686 178.1311 -176.5193 63.4473 -56.7356 -58.8307 -178.864 60.9531 -178.7128 1.4865 0.1771 -179.6236 178.6754 -1.197 -0.3157 179.8118 -0.0151 -179.914 179.7917 -0.1072 0.2868 -179.9391 -179.8424 -0.0683 -179.8352 -0.01 0.0628 179.888 179.6996 -0.1259 -0.0736 -179.8991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00191 0.00329 0.00350 0.00413 0.00573 0.00819 0.00941 0.01051 0.01461 0.01723 0.01794 0.02009 0.02136 0.02422 0.02447 0.02670 0.02744 0.02942 0.03035 0.03739 0.04250 0.04406 0.04509 0.04534 0.04543 0.04627 0.04687 0.04700 0.04955 0.05279 0.05645 0.05784 0.06766 0.06897 0.07223 0.07347 0.08163 0.10979 0.11033 0.11492 0.11761 0.11827 0.11894 0.11922 0.12385 0.12467 0.13406 0.13976 0.14250 0.14538 0.14637 0.15269 0.15358 0.15772 0.16382 0.17523 0.17843 0.18002 0.18563 0.19238 0.19462 0.20829 0.21408 0.22081 0.23058 0.24557 0.24838 0.25250 0.27089 0.27566 0.27702 0.28529 0.29533 0.31488 0.31864 0.32867 0.32995 0.33098 0.33204 0.33250 0.33356 0.33453 0.33763 0.34082 0.34208 0.34392 0.35156 0.35711 0.36026 0.36124 0.36239 0.36318 0.37194 0.37448 0.38211 0.40464 0.40549 0.41860 0.42980 0.45027 0.46120 0.46791 0.49546 0.50373 0.51766 0.55789 0.56623 Angle between quadratic step and forces= 77.88 degrees. 1 2 0.00022284 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34227 2.70137 1.82470 2.68849 2.61025 2.57773 2.75955 2.54499 2.49310 2.50496 2.57851 2.93018 2.91080 2.90777 2.91480 2.91348 2.07282 2.05666 2.06332 2.06099 2.06717 2.06867 2.06438 2.06626 2.06838 2.06635 2.06391 2.03420 2.63479 2.63909 2.03869 2.63766 2.04181 2.62539 2.04692 2.62310 2.04564 2.63180 2.04549 1.88847 2.10087 2.12035 1.91388 2.24815 1.78957 1.79547 1.97211 1.91684 1.86529 1.91690 1.89563 1.89489 1.90130 1.92418 1.91101 2.04101 1.86952 1.81147 1.91232 1.82810 1.94375 1.99838 1.86302 1.91987 1.94546 1.96429 1.90245 1.89374 1.88255 1.87224 1.94243 1.95734 1.91069 1.89173 1.88285 1.87616 1.93797 1.91753 1.94532 1.88577 1.88959 1.88584 1.92160 2.14681 2.21471 2.17382 2.00728 2.10194 2.00421 2.12531 2.15363 2.08504 2.12545 2.07269 2.09712 2.08199 2.10407 2.08765 2.08984 2.10569 2.07813 2.09882 2.10623 2.08470 2.08200 2.11648 2.96029 -1.06136 0.92104 -1.15416 2.97753 0.90296 -0.20024 2.95978 3.09637 -0.00563 2.22921 -2.00656 0.12236 -0.96023 1.08719 -3.06708 0.00049 -3.12994 -3.09777 0.05498 0.00913 3.14136 0.00471 3.13461 -0.00894 -3.14101 0.93228 -1.26315 2.99779 3.07914 0.88372 -1.13853 -1.15176 2.93601 0.91376 -0.92904 1.20329 -3.00507 -3.07587 -0.94354 1.13128 1.13741 -3.01345 -0.93862 0.89311 -1.22942 2.97292 3.07217 0.94964 -1.13121 -1.14066 3.02000 0.93915 -1.02629 -3.11135 1.08201 3.12411 1.03905 -1.05077 1.04038 -1.04469 -3.13451 1.01835 -1.07662 3.10897 -3.08084 1.10737 -0.99022 -1.02679 -3.12177 1.06383 -3.11913 0.02594 0.00309 -3.13502 3.11847 -0.02089 -0.00551 3.13831 -0.00026 -3.14009 3.13796 -0.00187 0.00501 -3.14053 -3.13884 -0.00119 -3.13872 -0.00017 0.00110 3.13964 3.13635 -0.00220 -0.00128 -3.13983 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 -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 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0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00026 -0.00028 -0.00027 0.00034 0.00034 -0.00002 0.00001 -0.00012 -0.00010 -0.00011 -0.00016 -0.00014 -0.00015 -0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00007 -0.00007 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 3.34224 2.70137 1.82470 2.68850 2.61022 2.57775 2.75953 2.54500 2.49309 2.50495 2.57853 2.93019 2.91080 2.90777 2.91480 2.91348 2.07281 2.05666 2.06332 2.06099 2.06716 2.06866 2.06438 2.06626 2.06838 2.06635 2.06391 2.03419 2.63478 2.63910 2.03869 2.63765 2.04181 2.62537 2.04692 2.62309 2.04564 2.63180 2.04549 1.88846 2.10087 2.12034 1.91387 2.24817 1.78957 1.79547 1.97211 1.91684 1.86528 1.91690 1.89563 1.89488 1.90131 1.92420 1.91100 2.04101 1.86952 1.81147 1.91233 1.82811 1.94374 1.99840 1.86301 1.91986 1.94546 1.96428 1.90245 1.89374 1.88256 1.87225 1.94242 1.95735 1.91068 1.89174 1.88286 1.87616 1.93797 1.91753 1.94531 1.88578 1.88959 1.88584 1.92161 2.14680 2.21472 2.17384 2.00727 2.10193 2.00421 2.12531 2.15362 2.08504 2.12545 2.07269 2.09713 2.08199 2.10406 2.08766 2.08984 2.10569 2.07813 2.09883 2.10622 2.08471 2.08200 2.11647 2.96024 -1.06141 0.92099 -1.15442 2.97725 0.90269 -0.19990 2.96012 3.09635 -0.00563 2.22909 -2.00666 0.12225 -0.96039 1.08705 -3.06723 0.00049 -3.12995 -3.09775 0.05500 0.00912 3.14136 0.00472 3.13461 -0.00894 -3.14101 0.93229 -1.26315 2.99779 3.07917 0.88372 -1.13852 -1.15174 2.93600 0.91376 -0.92897 1.20335 -3.00500 -3.07581 -0.94349 1.13134 1.13747 -3.01339 -0.93856 0.89310 -1.22944 2.97291 3.07216 0.94962 -1.13121 -1.14066 3.01999 0.93915 -1.02628 -3.11134 1.08202 3.12412 1.03906 -1.05076 1.04038 -1.04468 -3.13450 1.01830 -1.07670 3.10891 -3.08088 1.10731 -0.99027 -1.02683 -3.12183 1.06378 -3.11912 0.02597 0.00310 -3.13499 3.11848 -0.02088 -0.00551 3.13831 -0.00027 -3.14010 3.13793 -0.00190 0.00500 -3.14053 -3.13886 -0.00119 -3.13872 -0.00018 0.00109 3.13963 3.13636 -0.00218 -0.00128 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001022 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.676404e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4295 0.9656 1.4227 1.3813 1.3641 1.4603 1.3468 1.3193 1.3256 1.3645 1.5506 1.5403 1.5387 1.5424 1.5417 1.0969 1.0883 1.0919 1.0906 1.0939 1.0947 1.0924 1.0934 1.0945 1.0935 1.0922 1.0765 1.3943 1.3965 1.0788 1.3958 1.0805 1.3893 1.0832 1.3881 1.0825 1.3927 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.2014 120.3707 121.4871 109.6572 128.8095 102.5348 102.8729 112.9936 109.8269 106.8732 109.8301 108.6114 108.569 108.9366 110.2475 109.493 116.9415 107.1157 103.7895 109.5679 104.7426 111.3687 114.499 106.7429 110.0002 111.4666 112.5453 109.0023 108.5035 107.8624 107.2714 111.2928 112.1475 109.4745 108.3879 107.8792 107.4961 111.0375 109.8667 111.4585 108.0468 108.2654 108.0504 110.0997 123.0033 126.8934 124.5508 115.0085 120.4322 114.8328 121.7711 123.3938 119.4641 121.7792 118.7564 120.1564 119.2894 120.5541 119.6134 119.7392 120.6473 119.0679 120.2538 120.6779 119.4446 119.29 121.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 169.612 -60.8113 52.7716 -66.1284 170.5999 51.736 -11.4731 169.583 177.4091 -0.3226 127.7245 -114.9673 7.0106 -55.0171 62.2911 -175.731 0.0283 -179.3326 -177.4893 3.1499 0.5228 179.9868 0.2701 179.5999 -0.5124 -179.9666 53.4154 -72.373 171.7607 176.4217 50.6333 -65.233 -65.9908 168.2207 52.3545 -53.2301 68.9434 -172.1779 -176.2346 -54.061 64.8176 65.1687 -172.6577 -53.7791 51.1715 -70.4405 170.336 176.0222 54.4102 -64.8133 -65.3549 173.0331 53.8095 -58.802 -178.2673 61.9949 178.9985 59.5331 -60.2047 59.6092 -59.8561 -179.594 58.3473 -61.686 178.1311 -176.5193 63.4473 -56.7356 -58.8307 -178.864 60.9531 -178.7128 1.4865 0.1771 -179.6236 178.6754 -1.197 -0.3157 179.8118 -0.0151 -179.914 179.7917 -0.1072 0.2868 -179.9391 -179.8424 -0.0683 -179.8352 -0.01 0.0628 179.888 179.6996 -0.1259 -0.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 556 A 556 881 576 78 78 1722.2272983122 38 38 38 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 -0.0456086288 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.568382 0.000000 5.913366 2.740051 0.000000 6.913939 2.975593 2.355447 0.000000 7.102180 4.212259 3.475170 1.364074 0.000000 7.696538 4.267868 4.199324 2.190402 2.261503 0.000000 9.429534 2.426197 3.793854 3.186829 3.777771 4.730429 0.000000 8.181787 1.429503 2.348913 2.525202 3.550611 4.363065 1.550583 0.000000 6.815959 2.438427 1.422690 1.460291 2.464540 3.613801 2.635825 1.541749 0.000000 9.953894 2.897906 4.521706 3.136931 3.510236 3.961515 1.540328 2.577378 3.293396 0.000000 9.373128 3.776728 4.289164 3.640877 3.785504 5.354715 1.538724 2.527941 3.023094 2.519591 0.000000 10.606304 2.906067 4.804748 4.620232 5.311776 6.059511 1.542446 2.484319 3.913125 2.503650 2.501682 0.000000 7.289526 3.053113 3.003040 1.346752 2.215940 1.325566 3.887298 3.219564 2.532058 3.453755 4.679023 5.156715 0.000000 4.536174 4.083223 1.381283 2.966331 3.764948 4.542006 5.019473 3.669667 2.432921 5.663602 5.274780 6.123002 3.575585 0.000000 7.553884 4.766791 4.341558 2.093411 1.319290 1.364491 4.601982 4.439451 3.498080 3.926365 4.828369 6.075095 2.103542 4.567153 0.000000 4.033476 5.048437 2.456908 3.150400 3.424749 4.625490 5.459427 4.369359 2.902129 6.016106 5.371957 6.733770 3.971008 1.394268 4.283840 0.000000 4.025213 4.775481 2.342925 4.145576 5.028958 5.407905 6.136638 4.667802 3.661362 6.784374 6.537094 7.082746 4.441058 1.396549 5.657786 2.422165 0.000000 2.732878 6.362063 3.706640 4.412882 4.521710 5.552385 6.852407 5.751567 4.293658 7.372995 6.699263 8.121477 5.072539 2.409708 5.201213 1.395787 2.788228 0.000000 2.734565 6.145059 3.631879 5.170830 5.832612 6.220602 7.400474 5.978945 4.838452 8.009894 7.662777 8.409340 5.448933 2.414512 6.382130 2.800708 1.389294 2.423425 0.000000 1.768655 6.811813 4.145219 5.263987 5.605145 6.269744 7.692680 6.418454 5.075280 8.250398 7.716979 8.851686 5.702952 2.767522 6.170054 2.406197 2.397874 1.388084 1.392688 0.000000 8.175949 2.071979 2.489756 3.396054 4.375309 5.369507 2.146759 1.096887 2.094356 3.489674 2.767727 2.602882 4.183397 3.750437 5.386252 4.514606 4.635770 5.843932 5.935030 6.431667 0.000000 6.727836 3.374653 2.082518 2.057332 2.492865 4.217018 2.872639 2.170084 1.088340 3.682401 2.666024 4.183110 3.349945 2.699966 3.749471 2.721365 4.047170 4.078520 5.059842 5.055888 2.419778 0.000000 10.142208 2.539807 4.619769 3.358899 3.979019 3.830464 2.189916 2.795286 3.616828 1.091863 3.481938 2.799508 3.269918 5.812133 4.164074 6.350236 6.777981 7.689484 8.043955 8.428821 3.754934 4.262092 0.000000 9.409618 3.374071 4.410867 2.552849 2.602565 3.168319 2.202340 2.931548 3.107986 1.090631 2.747925 3.475394 2.915354 5.361178 2.924435 5.512381 6.554408 6.807544 7.674262 7.768018 3.923495 3.408814 1.771295 0.000000 10.951409 3.855340 5.562826 4.146666 4.308643 4.803149 2.160206 3.506196 4.293971 1.093898 2.782089 2.669466 4.465728 6.698501 4.658969 6.976054 7.848802 8.325722 9.066924 9.261764 4.281904 4.535658 1.766774 1.759123 0.000000 9.135260 4.066156 4.216324 4.140805 4.390935 6.083524 2.188464 2.713791 3.181124 3.483417 1.094692 2.797654 5.275641 5.139097 5.561426 5.258307 6.340961 6.538126 7.434060 7.503962 2.510270 2.652366 4.339511 3.755103 3.796170 0.000000 8.783488 4.147071 4.161992 3.143014 2.956155 4.792459 2.197376 2.880319 2.809417 2.744636 1.092422 3.472865 4.290208 4.938265 4.050744 4.790875 6.288042 6.061659 7.301212 7.189090 3.290049 2.261164 3.749458 2.520515 3.106942 1.773755 0.000000 10.407104 4.577702 5.370330 4.552543 4.541983 6.039493 2.164502 3.472178 4.084580 2.788429 1.093420 2.674679 5.499342 6.362217 5.463660 6.409020 7.629275 7.713749 8.751260 8.772897 3.700675 3.729539 3.800209 3.110707 2.604231 1.768864 1.762717 0.000000 10.501020 3.294009 4.817835 5.095844 5.833630 6.776163 2.188437 2.713892 4.110053 3.470850 2.746985 1.094539 5.767329 6.096056 6.742543 6.740197 6.989100 8.090567 8.295031 8.767132 2.363513 4.253126 3.805645 4.342743 3.687410 2.594930 3.787200 2.997993 0.000000 11.507388 3.898562 5.785158 5.325273 5.818026 6.607956 2.172818 3.449469 4.764563 2.730065 2.730939 1.093467 5.862235 7.068491 6.522839 7.563033 8.095027 8.950599 9.400600 9.765904 3.616877 4.914225 3.148705 3.709068 2.435243 3.152890 3.711369 2.444194 1.770659 0.000000 10.871891 2.589904 4.964990 4.858385 5.717100 6.070246 2.191928 2.745993 4.255629 2.758963 3.469956 1.092176 5.127272 6.337303 6.323473 7.115032 7.152206 8.495106 8.522364 9.103615 2.957442 4.759742 2.610095 3.799216 3.005279 3.800364 4.341686 3.694902 1.772062 1.768788 0.000000 8.020270 0.965588 2.365163 3.258283 4.592772 4.566612 3.260551 1.959117 2.601594 3.831021 4.473206 3.688465 3.269003 3.636684 5.152605 4.787727 4.093108 6.014023 5.474700 6.285538 2.271762 3.580147 3.460740 4.202219 4.812058 4.596925 4.787702 5.357055 3.870035 4.734287 3.346298 0.000000 7.475073 2.624324 2.962989 2.133487 3.241244 2.151533 4.115357 3.238407 2.858528 3.788099 5.155055 5.153797 1.076450 3.664621 3.159116 4.390809 4.259834 5.466045 5.361461 5.869051 4.127616 3.858530 3.337021 3.528444 4.826573 5.671166 4.960606 5.994956 5.726067 5.955946 4.919848 2.653658 0.000000 8.010414 5.803772 5.355250 3.134313 2.098379 2.155485 5.420735 5.424449 4.485117 4.630862 5.476975 6.892179 3.144486 5.465289 1.078829 4.988419 6.550592 5.745259 7.145757 6.776533 6.359372 4.588292 4.935076 3.561577 5.194428 6.251346 4.604893 5.982982 7.591855 7.224684 7.191810 6.223821 4.171319 0.000000 4.869852 5.018753 2.755533 2.780935 2.716095 4.358336 4.959635 4.130981 2.638796 5.461070 4.660281 6.328656 3.835063 2.167529 3.735614 1.080478 3.411463 2.136990 3.880973 3.377503 4.366581 2.163607 5.946878 4.873863 6.337679 4.623355 3.945835 5.637240 6.396388 7.049045 6.831039 4.962946 4.469075 4.357498 0.000000 4.886940 4.469979 2.529220 4.511859 5.587277 5.716832 6.166716 4.629885 3.939410 6.837370 6.773079 6.927323 4.631704 2.145634 6.162583 3.397081 1.083183 3.871311 2.152538 3.386611 4.540635 4.510454 6.692061 6.754091 7.907506 6.573738 6.679297 7.851128 6.809361 7.986531 6.852191 3.644592 4.202810 7.126476 4.301642 0.000000 2.874560 7.178459 4.597442 4.954737 4.769888 5.968169 7.400433 6.454742 4.958195 7.860692 7.065408 8.734783 5.678365 3.390589 5.413598 2.149199 3.870730 1.082505 3.404662 2.151861 6.578128 4.575219 8.272732 7.200447 8.746923 6.924193 6.313578 8.013368 8.724546 9.485974 9.193911 6.920946 6.213877 5.774093 2.452582 4.953806 0.000000 2.876015 6.835831 4.491049 6.119088 6.843786 7.041527 8.284778 6.812249 5.780770 8.898630 8.630188 9.206237 6.267215 3.397080 7.319849 3.883130 2.148746 3.404076 1.082425 2.156268 6.722076 6.070226 8.851422 8.609624 9.969681 8.376285 8.321970 9.722747 9.059634 10.229940 9.239534 6.076146 6.050894 8.085388 4.963365 2.485292 4.298873 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8366,-.0124,.4054;2.4198,-1.1751,-1.5688;-.0836,-1.0719,-.4596;.9794,1.0068,-.148;.9646,1.9965,.7907;1.0945,2.8722,-1.2903;3.5647,-.7311,.5237;2.2424,-1.1798,-.1504;.9659,-.4035,.2303;4.0887,.6134,-.0151;3.37,-.6426,2.0474;4.6124,-1.823,.225;1.0565,1.5501,-1.3779;-1.4029,-.76,-.195;1.0422,3.0894,.0558;-1.8311,.0203,.8783;-2.3292,-1.3089,-1.0844;-3.1962,.247,1.0608;-3.6884,-1.0862,-.9022;-4.1082,-.3062,.1725;2.0376,-2.2024,.1895;.8168,-.4377,1.3079;4.1739,.6018,-1.1036;3.457,1.4543,.2736;5.0847,.7987,.3974;2.9317,-1.563,2.4463;2.7303,.1956,2.3329;4.3397,-.4956,2.5309;4.2869,-2.7952,.6082;5.561,-1.5695,.7063;4.7928,-1.9209,-.8478;1.6558,-1.6085,-1.9698;1.0715,.9615,-2.279;1.0532,4.0727,.4995;-1.1332,.4604,1.5759;-1.9759,-1.9096,-1.9136;-3.5334,.8533,1.8917;-4.4077,-1.5117,-1.59; 0.6399946 0.1557413 0.1430102 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.73D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53292694928 -1319.53292695 1 1.314787319039e+03 -6.538779048580e+03 2.182268819857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.04D+02 7.54D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 3.98D+01 1.55D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 3.17D-01 5.64D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.28D-03 3.94D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 3.19D-06 2.32D-04. 98 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.97D-09 9.51D-06. 41 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 9.11D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.18D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 712 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.568 -4.595 268.053 -2.457 26.113 273.794 320.640 -5.960 278.633 -3.111 31.271 295.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68800.100S Wed Sep 1 02:45:08 2021 -101.55816 -19.17435 -19.13351 -14.40869 -14.35132 -14.31918 -10.28563 -10.25076 -10.24651 -10.23880 -10.23432 -10.22828 -10.19251 -10.19224 -10.18798 -10.18727 -10.18623 -10.15205 -10.14940 -10.14864 -9.47271 -7.23714 -7.22762 -7.22734 -1.10735 -1.07982 -1.03538 -0.91609 -0.89737 -0.85900 -0.84110 -0.82101 -0.77260 -0.76489 -0.72334 -0.68258 -0.68163 -0.67022 -0.64273 -0.63667 -0.62278 -0.59381 -0.57356 -0.54189 -0.53453 -0.52145 -0.50229 -0.49637 -0.48222 -0.48024 -0.46223 -0.45371 -0.44912 -0.43905 -0.43407 -0.42515 -0.42144 -0.41729 -0.39869 -0.38915 -0.38342 -0.37837 -0.37801 -0.37087 -0.36114 -0.35539 -0.34807 -0.32992 -0.32670 -0.32418 -0.32214 -0.32058 -0.31328 -0.29967 -0.28962 -0.28090 -0.27371 -0.23951 -0.03090 -0.01921 -0.01656 0.00266 0.00712 0.01259 0.01847 0.02259 0.02421 0.03103 0.03687 0.04124 0.04286 0.04525 0.05100 0.05449 0.05845 0.05984 0.06697 0.07217 0.07380 0.07482 0.08112 0.08179 0.08650 0.09072 0.09527 0.10008 0.10432 0.10675 0.11177 0.11633 0.11878 0.12028 0.12448 0.12885 0.13165 0.13413 0.13661 0.14217 0.14527 0.14785 0.14912 0.15366 0.15629 0.15821 0.16373 0.16650 0.16817 0.17176 0.17978 0.18335 0.18534 0.18652 0.19223 0.19471 0.19676 0.20132 0.20482 0.20563 0.20919 0.21305 0.21363 0.21813 0.21970 0.22052 0.22164 0.22459 0.22824 0.23388 0.23645 0.23882 0.24349 0.24462 0.24532 0.24887 0.25035 0.25452 0.25823 0.26066 0.26415 0.26540 0.27109 0.27592 0.27700 0.28030 0.28442 0.28756 0.29030 0.29698 0.29994 0.30259 0.30558 0.30801 0.31540 0.31924 0.32312 0.33027 0.33240 0.33600 0.34092 0.34439 0.35369 0.35443 0.36136 0.37081 0.37191 0.37949 0.38415 0.39065 0.39645 0.40888 0.41271 0.42198 0.42880 0.43231 0.44134 0.44985 0.45371 0.45958 0.46034 0.46217 0.47998 0.48909 0.49204 0.50502 0.50863 0.51099 0.53187 0.53454 0.54200 0.54818 0.55781 0.56015 0.56594 0.57101 0.57773 0.58755 0.59452 0.59807 0.60301 0.61055 0.61411 0.61996 0.62861 0.62964 0.63484 0.63854 0.65187 0.65370 0.66367 0.66685 0.67113 0.67657 0.68315 0.68669 0.69651 0.69947 0.70266 0.71163 0.71219 0.72321 0.72693 0.73512 0.74103 0.74325 0.74797 0.75151 0.75719 0.76308 0.77228 0.78369 0.78728 0.79122 0.80095 0.81602 0.82480 0.82971 0.83750 0.84519 0.85055 0.85220 0.85711 0.86352 0.86597 0.87016 0.87486 0.89221 0.89445 0.90192 0.91329 0.91872 0.92922 0.93763 0.94699 0.95311 0.96863 0.98099 0.99135 1.00131 1.01142 1.01942 1.02849 1.03605 1.03962 1.05051 1.06032 1.07281 1.07466 1.07688 1.08789 1.10006 1.10869 1.11549 1.13082 1.13531 1.14891 1.16240 1.18692 1.19588 1.19926 1.20278 1.22287 1.23247 1.24262 1.24670 1.26407 1.29048 1.29136 1.29860 1.31519 1.32676 1.33347 1.35262 1.37065 1.37291 1.39697 1.41501 1.42717 1.44121 1.45875 1.46435 1.48252 1.49074 1.49278 1.50355 1.50976 1.51809 1.53391 1.53779 1.54305 1.55341 1.56415 1.57164 1.57863 1.58053 1.60259 1.60759 1.61500 1.61863 1.62431 1.62870 1.64426 1.64893 1.65593 1.67239 1.67766 1.68433 1.69688 1.70089 1.70118 1.72312 1.72926 1.73173 1.74313 1.74903 1.75879 1.76716 1.77152 1.77823 1.78441 1.79312 1.81092 1.82184 1.83039 1.84498 1.85331 1.85622 1.86580 1.88206 1.90497 1.90748 1.91154 1.92393 1.92805 1.93248 1.96392 1.96785 1.98164 1.98820 2.00591 2.00772 2.03059 2.03625 2.04009 2.05836 2.06518 2.07603 2.08136 2.09497 2.10316 2.12782 2.13258 2.14747 2.17222 2.18209 2.18907 2.19105 2.22094 2.22871 2.26015 2.26785 2.28568 2.28786 2.30755 2.31030 2.32526 2.34491 2.35524 2.37151 2.37920 2.40141 2.41753 2.42101 2.43691 2.45230 2.45820 2.46746 2.47746 2.48906 2.49641 2.53706 2.54287 2.54446 2.55009 2.55240 2.55960 2.58209 2.59199 2.59955 2.61283 2.62483 2.63562 2.64653 2.65908 2.66288 2.66839 2.67194 2.68674 2.70039 2.71126 2.71947 2.73092 2.73441 2.75197 2.76016 2.76302 2.76633 2.78060 2.79397 2.80066 2.80504 2.81703 2.82463 2.83434 2.84435 2.86739 2.87879 2.91276 2.91522 2.92407 2.93401 2.93576 2.94706 2.96233 2.97556 3.00627 3.02708 3.03800 3.06409 3.08447 3.08822 3.09687 3.12503 3.12866 3.15305 3.16347 3.18498 3.19149 3.20326 3.20999 3.21999 3.27909 3.28254 3.30331 3.33597 3.34870 3.37472 3.40676 3.44991 3.50065 3.53685 3.59252 3.60972 3.64746 3.65831 3.69576 3.72155 3.79139 3.80204 3.80664 3.81314 3.82179 3.83925 3.84503 3.86848 3.91882 3.93270 3.94592 3.96802 3.99736 4.04675 4.07794 4.13371 4.16112 4.17834 4.20295 4.25062 4.29891 4.30459 4.35703 4.48595 4.66117 4.80332 4.84403 5.06889 5.10747 5.15702 5.41654 5.44279 5.46792 5.66934 5.82887 9.77405 23.57952 23.78565 23.80959 23.82615 23.91184 23.94895 23.96637 23.97772 23.98970 24.00097 24.02235 24.03726 24.09501 24.17321 25.82798 26.12671 26.59206 35.50277 35.53667 35.68950 49.95163 49.99085 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327558 -0.373143 0.002614 0.336394 -0.252277 -0.216425 0.493045 -0.071321 -0.768324 -0.636037 -0.602437 -0.555872 -0.083886 -0.362792 -0.117979 -0.015062 -0.229137 -0.408428 -0.776910 1.005233 0.194232 0.246309 0.167795 0.149093 0.159478 0.162226 0.150265 0.162794 0.151363 0.156710 0.157070 0.322696 0.205443 0.181728 0.189301 0.172885 0.186589 0.189210 -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 Cl O O N N N C C C C C C C C C C C C C C 0.327558 -0.050447 0.002614 0.336394 -0.252277 -0.216425 0.493045 0.122911 -0.522015 -0.159671 -0.127152 -0.090730 0.121556 -0.362792 0.063749 0.174239 -0.056252 -0.221839 -0.587700 1.005233 -0.00000 5.97719031e-01 -1.70899141e+00 6.08913561e-01 3.18568221e+02 -4.59453971e+00 2.68052774e+02 -2.45695197e+00 2.61130639e+01 2.73794067e+02 -14.5472 -7.0822 -3.0458 -0.0015 -0.0014 -0.0005 15.0027 37.3487 54.8477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3468 37.3352 54.8145 67.8296 76.2244 88.3089 100.0057 141.2593 185.0668 196.5501 222.2506 240.8953 258.1088 275.4968 289.4867 298.7976 308.2062 320.1475 326.0213 335.1389 377.2425 379.7887 408.1519 417.6414 425.1146 471.4799 511.2615 543.3560 564.5697 635.3370 642.0176 658.4448 685.0854 709.3487 716.4801 765.9308 814.9292 818.6886 839.1317 856.3487 895.1991 901.0179 914.5016 936.8016 945.3266 949.2294 952.5156 973.9944 976.0070 983.1636 1020.9107 1031.5518 1034.1179 1043.8278 1061.1151 1095.3966 1098.4476 1133.1733 1142.6190 1190.8602 1197.1550 1208.3545 1219.5496 1231.1930 1235.8163 1259.2034 1296.4542 1302.5680 1319.9945 1333.0013 1342.0292 1369.0573 1393.4824 1397.6954 1399.9984 1405.0383 1415.5752 1431.0920 1436.7149 1470.1511 1474.4390 1479.2567 1482.0562 1495.5479 1505.3590 1513.7030 1515.2828 1536.6903 1618.7070 1627.4107 3018.6790 3020.2872 3024.7846 3037.7977 3083.2075 3086.6447 3094.8659 3097.7179 3101.0385 3122.9326 3127.1919 3193.0812 3200.9501 3208.1732 3223.1301 3261.7041 3293.5965 3793.3936 6.9115 4.2897 3.9097 3.7131 5.5080 4.7784 5.7723 6.1050 6.7200 4.9966 5.9004 1.1640 1.5963 2.8081 2.2536 1.4569 1.3722 3.6968 2.2698 2.9230 4.2770 2.7648 2.4441 6.9811 3.0332 3.0827 2.6970 2.9949 5.1471 4.7581 6.5446 6.2393 3.4168 4.7368 4.0098 4.1468 2.1543 1.7673 1.6509 5.0221 1.4704 2.8200 1.4010 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Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 881 576 78 78 1722.2272983122 38 38 38 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 -0.0456086288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.568382 0.000000 5.913366 2.740051 0.000000 6.913939 2.975593 2.355447 0.000000 7.102180 4.212259 3.475170 1.364074 0.000000 7.696538 4.267868 4.199324 2.190402 2.261503 0.000000 9.429534 2.426197 3.793854 3.186829 3.777771 4.730429 0.000000 8.181787 1.429503 2.348913 2.525202 3.550611 4.363065 1.550583 0.000000 6.815959 2.438427 1.422690 1.460291 2.464540 3.613801 2.635825 1.541749 0.000000 9.953894 2.897906 4.521706 3.136931 3.510236 3.961515 1.540328 2.577378 3.293396 0.000000 9.373128 3.776728 4.289164 3.640877 3.785504 5.354715 1.538724 2.527941 3.023094 2.519591 0.000000 10.606304 2.906067 4.804748 4.620232 5.311776 6.059511 1.542446 2.484319 3.913125 2.503650 2.501682 0.000000 7.289526 3.053113 3.003040 1.346752 2.215940 1.325566 3.887298 3.219564 2.532058 3.453755 4.679023 5.156715 0.000000 4.536174 4.083223 1.381283 2.966331 3.764948 4.542006 5.019473 3.669667 2.432921 5.663602 5.274780 6.123002 3.575585 0.000000 7.553884 4.766791 4.341558 2.093411 1.319290 1.364491 4.601982 4.439451 3.498080 3.926365 4.828369 6.075095 2.103542 4.567153 0.000000 4.033476 5.048437 2.456908 3.150400 3.424749 4.625490 5.459427 4.369359 2.902129 6.016106 5.371957 6.733770 3.971008 1.394268 4.283840 0.000000 4.025213 4.775481 2.342925 4.145576 5.028958 5.407905 6.136638 4.667802 3.661362 6.784374 6.537094 7.082746 4.441058 1.396549 5.657786 2.422165 0.000000 2.732878 6.362063 3.706640 4.412882 4.521710 5.552385 6.852407 5.751567 4.293658 7.372995 6.699263 8.121477 5.072539 2.409708 5.201213 1.395787 2.788228 0.000000 2.734565 6.145059 3.631879 5.170830 5.832612 6.220602 7.400474 5.978945 4.838452 8.009894 7.662777 8.409340 5.448933 2.414512 6.382130 2.800708 1.389294 2.423425 0.000000 1.768655 6.811813 4.145219 5.263987 5.605145 6.269744 7.692680 6.418454 5.075280 8.250398 7.716979 8.851686 5.702952 2.767522 6.170054 2.406197 2.397874 1.388084 1.392688 0.000000 8.175949 2.071979 2.489756 3.396054 4.375309 5.369507 2.146759 1.096887 2.094356 3.489674 2.767727 2.602882 4.183397 3.750437 5.386252 4.514606 4.635770 5.843932 5.935030 6.431667 0.000000 6.727836 3.374653 2.082518 2.057332 2.492865 4.217018 2.872639 2.170084 1.088340 3.682401 2.666024 4.183110 3.349945 2.699966 3.749471 2.721365 4.047170 4.078520 5.059842 5.055888 2.419778 0.000000 10.142208 2.539807 4.619769 3.358899 3.979019 3.830464 2.189916 2.795286 3.616828 1.091863 3.481938 2.799508 3.269918 5.812133 4.164074 6.350236 6.777981 7.689484 8.043955 8.428821 3.754934 4.262092 0.000000 9.409618 3.374071 4.410867 2.552849 2.602565 3.168319 2.202340 2.931548 3.107986 1.090631 2.747925 3.475394 2.915354 5.361178 2.924435 5.512381 6.554408 6.807544 7.674262 7.768018 3.923495 3.408814 1.771295 0.000000 10.951409 3.855340 5.562826 4.146666 4.308643 4.803149 2.160206 3.506196 4.293971 1.093898 2.782089 2.669466 4.465728 6.698501 4.658969 6.976054 7.848802 8.325722 9.066924 9.261764 4.281904 4.535658 1.766774 1.759123 0.000000 9.135260 4.066156 4.216324 4.140805 4.390935 6.083524 2.188464 2.713791 3.181124 3.483417 1.094692 2.797654 5.275641 5.139097 5.561426 5.258307 6.340961 6.538126 7.434060 7.503962 2.510270 2.652366 4.339511 3.755103 3.796170 0.000000 8.783488 4.147071 4.161992 3.143014 2.956155 4.792459 2.197376 2.880319 2.809417 2.744636 1.092422 3.472865 4.290208 4.938265 4.050744 4.790875 6.288042 6.061659 7.301212 7.189090 3.290049 2.261164 3.749458 2.520515 3.106942 1.773755 0.000000 10.407104 4.577702 5.370330 4.552543 4.541983 6.039493 2.164502 3.472178 4.084580 2.788429 1.093420 2.674679 5.499342 6.362217 5.463660 6.409020 7.629275 7.713749 8.751260 8.772897 3.700675 3.729539 3.800209 3.110707 2.604231 1.768864 1.762717 0.000000 10.501020 3.294009 4.817835 5.095844 5.833630 6.776163 2.188437 2.713892 4.110053 3.470850 2.746985 1.094539 5.767329 6.096056 6.742543 6.740197 6.989100 8.090567 8.295031 8.767132 2.363513 4.253126 3.805645 4.342743 3.687410 2.594930 3.787200 2.997993 0.000000 11.507388 3.898562 5.785158 5.325273 5.818026 6.607956 2.172818 3.449469 4.764563 2.730065 2.730939 1.093467 5.862235 7.068491 6.522839 7.563033 8.095027 8.950599 9.400600 9.765904 3.616877 4.914225 3.148705 3.709068 2.435243 3.152890 3.711369 2.444194 1.770659 0.000000 10.871891 2.589904 4.964990 4.858385 5.717100 6.070246 2.191928 2.745993 4.255629 2.758963 3.469956 1.092176 5.127272 6.337303 6.323473 7.115032 7.152206 8.495106 8.522364 9.103615 2.957442 4.759742 2.610095 3.799216 3.005279 3.800364 4.341686 3.694902 1.772062 1.768788 0.000000 8.020270 0.965588 2.365163 3.258283 4.592772 4.566612 3.260551 1.959117 2.601594 3.831021 4.473206 3.688465 3.269003 3.636684 5.152605 4.787727 4.093108 6.014023 5.474700 6.285538 2.271762 3.580147 3.460740 4.202219 4.812058 4.596925 4.787702 5.357055 3.870035 4.734287 3.346298 0.000000 7.475073 2.624324 2.962989 2.133487 3.241244 2.151533 4.115357 3.238407 2.858528 3.788099 5.155055 5.153797 1.076450 3.664621 3.159116 4.390809 4.259834 5.466045 5.361461 5.869051 4.127616 3.858530 3.337021 3.528444 4.826573 5.671166 4.960606 5.994956 5.726067 5.955946 4.919848 2.653658 0.000000 8.010414 5.803772 5.355250 3.134313 2.098379 2.155485 5.420735 5.424449 4.485117 4.630862 5.476975 6.892179 3.144486 5.465289 1.078829 4.988419 6.550592 5.745259 7.145757 6.776533 6.359372 4.588292 4.935076 3.561577 5.194428 6.251346 4.604893 5.982982 7.591855 7.224684 7.191810 6.223821 4.171319 0.000000 4.869852 5.018753 2.755533 2.780935 2.716095 4.358336 4.959635 4.130981 2.638796 5.461070 4.660281 6.328656 3.835063 2.167529 3.735614 1.080478 3.411463 2.136990 3.880973 3.377503 4.366581 2.163607 5.946878 4.873863 6.337679 4.623355 3.945835 5.637240 6.396388 7.049045 6.831039 4.962946 4.469075 4.357498 0.000000 4.886940 4.469979 2.529220 4.511859 5.587277 5.716832 6.166716 4.629885 3.939410 6.837370 6.773079 6.927323 4.631704 2.145634 6.162583 3.397081 1.083183 3.871311 2.152538 3.386611 4.540635 4.510454 6.692061 6.754091 7.907506 6.573738 6.679297 7.851128 6.809361 7.986531 6.852191 3.644592 4.202810 7.126476 4.301642 0.000000 2.874560 7.178459 4.597442 4.954737 4.769888 5.968169 7.400433 6.454742 4.958195 7.860692 7.065408 8.734783 5.678365 3.390589 5.413598 2.149199 3.870730 1.082505 3.404662 2.151861 6.578128 4.575219 8.272732 7.200447 8.746923 6.924193 6.313578 8.013368 8.724546 9.485974 9.193911 6.920946 6.213877 5.774093 2.452582 4.953806 0.000000 2.876015 6.835831 4.491049 6.119088 6.843786 7.041527 8.284778 6.812249 5.780770 8.898630 8.630188 9.206237 6.267215 3.397080 7.319849 3.883130 2.148746 3.404076 1.082425 2.156268 6.722076 6.070226 8.851422 8.609624 9.969681 8.376285 8.321970 9.722747 9.059634 10.229940 9.239534 6.076146 6.050894 8.085388 4.963365 2.485292 4.298873 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8366,-.0124,.4054;2.4198,-1.1751,-1.5688;-.0836,-1.0719,-.4596;.9794,1.0068,-.148;.9646,1.9965,.7907;1.0945,2.8722,-1.2903;3.5647,-.7311,.5237;2.2424,-1.1798,-.1504;.9659,-.4035,.2303;4.0887,.6134,-.0151;3.37,-.6426,2.0474;4.6124,-1.823,.225;1.0565,1.5501,-1.3779;-1.4029,-.76,-.195;1.0422,3.0894,.0558;-1.8311,.0203,.8783;-2.3292,-1.3089,-1.0844;-3.1962,.247,1.0608;-3.6884,-1.0862,-.9022;-4.1082,-.3062,.1725;2.0376,-2.2024,.1895;.8168,-.4377,1.3079;4.1739,.6018,-1.1036;3.457,1.4543,.2736;5.0847,.7987,.3974;2.9317,-1.563,2.4463;2.7303,.1956,2.3329;4.3397,-.4956,2.5309;4.2869,-2.7952,.6082;5.561,-1.5695,.7063;4.7928,-1.9209,-.8478;1.6558,-1.6085,-1.9698;1.0715,.9615,-2.279;1.0532,4.0727,.4995;-1.1332,.4604,1.5759;-1.9759,-1.9096,-1.9136;-3.5334,.8533,1.8917;-4.4077,-1.5117,-1.59; 0.6399946 0.1557413 0.1430102 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.73D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53292694917 -1319.53292694938 -0.000000000212 -1319.53292695 2 1.314787318216e+03 -6.538779049921e+03 2.182268822022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT1498.900S Wed Sep 1 02:53:54 2021 -101.55816 -19.17435 -19.13351 -14.40869 -14.35132 -14.31918 -10.28563 -10.25076 -10.24651 -10.23880 -10.23432 -10.22828 -10.19251 -10.19224 -10.18798 -10.18727 -10.18623 -10.15205 -10.14940 -10.14864 -9.47271 -7.23714 -7.22762 -7.22734 -1.10735 -1.07982 -1.03538 -0.91609 -0.89737 -0.85900 -0.84110 -0.82101 -0.77260 -0.76489 -0.72334 -0.68258 -0.68163 -0.67022 -0.64273 -0.63667 -0.62278 -0.59381 -0.57356 -0.54189 -0.53453 -0.52145 -0.50229 -0.49637 -0.48222 -0.48024 -0.46223 -0.45371 -0.44912 -0.43905 -0.43407 -0.42515 -0.42144 -0.41729 -0.39869 -0.38915 -0.38342 -0.37837 -0.37801 -0.37087 -0.36114 -0.35539 -0.34807 -0.32992 -0.32670 -0.32418 -0.32214 -0.32058 -0.31328 -0.29967 -0.28962 -0.28090 -0.27371 -0.23951 -0.03090 -0.01921 -0.01656 0.00266 0.00712 0.01259 0.01847 0.02259 0.02421 0.03103 0.03687 0.04124 0.04286 0.04525 0.05100 0.05449 0.05845 0.05984 0.06697 0.07217 0.07380 0.07482 0.08112 0.08179 0.08650 0.09072 0.09527 0.10008 0.10432 0.10675 0.11177 0.11633 0.11878 0.12028 0.12448 0.12885 0.13165 0.13413 0.13661 0.14217 0.14527 0.14785 0.14912 0.15366 0.15629 0.15821 0.16373 0.16650 0.16817 0.17176 0.17978 0.18335 0.18534 0.18652 0.19223 0.19471 0.19676 0.20132 0.20482 0.20563 0.20919 0.21305 0.21363 0.21813 0.21970 0.22052 0.22164 0.22459 0.22824 0.23388 0.23645 0.23882 0.24349 0.24462 0.24532 0.24887 0.25035 0.25452 0.25823 0.26066 0.26415 0.26540 0.27109 0.27592 0.27700 0.28030 0.28442 0.28756 0.29030 0.29698 0.29994 0.30259 0.30558 0.30801 0.31540 0.31924 0.32312 0.33027 0.33240 0.33600 0.34092 0.34439 0.35369 0.35443 0.36136 0.37081 0.37191 0.37949 0.38415 0.39065 0.39645 0.40888 0.41271 0.42198 0.42880 0.43231 0.44133 0.44985 0.45371 0.45958 0.46034 0.46217 0.47998 0.48909 0.49204 0.50502 0.50863 0.51099 0.53187 0.53454 0.54200 0.54818 0.55781 0.56015 0.56594 0.57101 0.57773 0.58755 0.59452 0.59807 0.60301 0.61055 0.61411 0.61996 0.62861 0.62964 0.63484 0.63854 0.65187 0.65370 0.66367 0.66685 0.67113 0.67657 0.68315 0.68669 0.69651 0.69947 0.70266 0.71163 0.71219 0.72321 0.72693 0.73512 0.74103 0.74325 0.74797 0.75151 0.75719 0.76308 0.77228 0.78369 0.78728 0.79122 0.80095 0.81602 0.82480 0.82971 0.83750 0.84519 0.85055 0.85220 0.85711 0.86352 0.86597 0.87016 0.87486 0.89221 0.89445 0.90192 0.91329 0.91872 0.92922 0.93763 0.94699 0.95311 0.96863 0.98099 0.99135 1.00131 1.01142 1.01942 1.02849 1.03605 1.03962 1.05051 1.06032 1.07281 1.07466 1.07688 1.08789 1.10006 1.10869 1.11549 1.13082 1.13531 1.14891 1.16241 1.18692 1.19588 1.19926 1.20278 1.22287 1.23247 1.24262 1.24670 1.26407 1.29048 1.29136 1.29860 1.31519 1.32676 1.33347 1.35262 1.37065 1.37291 1.39697 1.41501 1.42717 1.44121 1.45875 1.46435 1.48252 1.49074 1.49278 1.50355 1.50976 1.51809 1.53391 1.53779 1.54305 1.55341 1.56415 1.57164 1.57863 1.58053 1.60259 1.60759 1.61500 1.61863 1.62431 1.62870 1.64426 1.64893 1.65593 1.67239 1.67766 1.68433 1.69688 1.70089 1.70118 1.72312 1.72926 1.73173 1.74313 1.74903 1.75879 1.76716 1.77152 1.77823 1.78441 1.79312 1.81092 1.82184 1.83039 1.84498 1.85331 1.85622 1.86580 1.88206 1.90497 1.90748 1.91154 1.92393 1.92805 1.93248 1.96392 1.96785 1.98164 1.98820 2.00591 2.00772 2.03059 2.03625 2.04009 2.05836 2.06518 2.07603 2.08136 2.09497 2.10316 2.12782 2.13258 2.14747 2.17222 2.18209 2.18907 2.19105 2.22094 2.22871 2.26015 2.26785 2.28568 2.28786 2.30755 2.31030 2.32526 2.34491 2.35524 2.37151 2.37920 2.40141 2.41753 2.42101 2.43691 2.45230 2.45820 2.46746 2.47746 2.48906 2.49641 2.53706 2.54288 2.54446 2.55009 2.55240 2.55960 2.58209 2.59199 2.59955 2.61283 2.62483 2.63562 2.64653 2.65908 2.66288 2.66839 2.67194 2.68674 2.70039 2.71126 2.71947 2.73092 2.73441 2.75197 2.76016 2.76302 2.76633 2.78060 2.79397 2.80066 2.80504 2.81703 2.82463 2.83434 2.84435 2.86739 2.87879 2.91276 2.91522 2.92407 2.93401 2.93576 2.94706 2.96233 2.97556 3.00627 3.02708 3.03800 3.06409 3.08447 3.08822 3.09687 3.12503 3.12866 3.15305 3.16347 3.18498 3.19149 3.20326 3.20999 3.21999 3.27909 3.28254 3.30331 3.33597 3.34870 3.37472 3.40676 3.44991 3.50065 3.53685 3.59252 3.60972 3.64746 3.65831 3.69576 3.72155 3.79139 3.80204 3.80664 3.81314 3.82179 3.83925 3.84503 3.86848 3.91882 3.93270 3.94592 3.96802 3.99736 4.04675 4.07794 4.13371 4.16112 4.17834 4.20295 4.25062 4.29891 4.30459 4.35703 4.48595 4.66117 4.80332 4.84403 5.06889 5.10747 5.15702 5.41654 5.44279 5.46792 5.66934 5.82887 9.77405 23.57952 23.78565 23.80959 23.82615 23.91184 23.94895 23.96637 23.97772 23.98970 24.00097 24.02235 24.03726 24.09501 24.17321 25.82798 26.12671 26.59206 35.50277 35.53667 35.68950 49.95163 49.99085 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327558 -0.373143 0.002614 0.336394 -0.252278 -0.216425 0.493045 -0.071321 -0.768324 -0.636037 -0.602437 -0.555872 -0.083886 -0.362792 -0.117979 -0.015062 -0.229136 -0.408428 -0.776910 1.005233 0.194232 0.246309 0.167795 0.149093 0.159478 0.162226 0.150265 0.162794 0.151363 0.156710 0.157070 0.322696 0.205443 0.181728 0.189301 0.172885 0.186589 0.189210 -0.00000 1.5193 -4.3438 1.5477 4.8551 -144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8369 -10.6550 1.9503 8.7048 -2.8629 9.6633 9.8369 89.9801 -24.3033 -13.7172 -8.8166 -10.4252 8.5599 -19.4931 -26.1625 21.8600 -13.0819 -8392.0765 -1564.0288 -821.4825 15.8536 157.8989 -33.0950 148.3348 -16.0242 59.3774 -1610.2989 -1446.6603 -445.4314 49.7223 47.6612 -14.4453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 PAULAPLA 2021-09-01T00:00:00.000 0 Wavefunction triadimenol_RR CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5329269 RMSD=6.451e-09 Dipole=0.5542041,-1.6929056,0.6896544 Quadrupole=-8.2005021,2.1543239,6.0461781,-1.7229032,7.2157538,7.3311549 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7167147143 0.1051468262 0.3280554935 0 2.5399152948 -1.3055878724 -1.4761202993 0 0.0244573183 -1.1050388767 -0.4083501272 0 1.1256024924 0.9635292615 -0.1703714562 0 1.1185604089 1.9925800781 0.7250076481 0 1.2944274019 2.7755792026 -1.3893191299 0 3.6654426584 -0.7952716319 0.6117487957 0 2.343334435 -1.2459755572 -0.0614540329 0 1.078029812 -0.428773083 0.2674423961 0 4.2241133392 0.5142191389 0.0237600905 0 3.4520376025 -0.6376554092 2.1274294528 0 4.6944156235 -1.9196625289 0.3748972299 0 1.2305138692 1.4519354278 -1.4210492571 0 -1.2916337308 -0.7557893233 -0.1762488994 0 1.2284638469 3.0512032334 -0.0545847313 0 -1.7181000751 0.078170001 0.8565251776 0 -2.2169022165 -1.3236941045 -1.0547196024 0 -3.0805949173 0.3397124154 1.0095794391 0 -3.5735560394 -1.0664003132 -0.901657449 0 -3.9916742781 -0.2327963418 0.1326838401 0 2.1130383816 -2.2487902213 0.3186616742 0 0.9138204471 -0.4137183378 1.3432175843 0 4.3237314373 0.4542515131 -1.0618938825 0 3.606058066 1.3791671815 0.2673770836 0 5.2180894648 0.6970658924 0.4423190318 0 2.9895595355 -1.5311808221 2.5587959941 0 2.82584223 0.224633077 2.3676890512 0 4.4178841515 -0.4894257633 2.6180784824 0 4.343856558 -2.8678601446 0.7944741358 0 5.6413729089 -1.6647073 0.8585697886 0 4.8872158825 -2.0670108692 -0.6899806009 0 1.772640999 -1.740501286 -1.8691849685 0 1.2455373121 0.8250218693 -2.2959771239 0 1.2537360289 4.0521949229 0.346973368 0 -1.020828206 0.533754784 1.5447751172 0 -1.8649053339 -1.9663951874 -1.8524161927 0 -3.4165093333 0.987667082 1.8090369164 0 -4.2921564976 -1.5065269484 -1.5810286213 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7167,.1051,.3281;2.5399,-1.3056,-1.4761;.0245,-1.105,-.4083;1.1256,.9635,-.1704;1.1186,1.9926,.725;1.2944,2.7756,-1.3893;3.6654,-.7953,.6117;2.3433,-1.246,-.0615;1.078,-.4288,.2674;4.2241,.5142,.0238;3.452,-.6377,2.1274;4.6944,-1.9197,.3749;1.2305,1.4519,-1.421;-1.2916,-.7558,-.1762;1.2285,3.0512,-.0546;-1.7181,.0782,.8565;-2.2169,-1.3237,-1.0547;-3.0806,.3397,1.0096;-3.5736,-1.0664,-.9017;-3.9917,-.2328,.1327;2.113,-2.2488,.3187;.9138,-.4137,1.3432;4.3237,.4543,-1.0619;3.6061,1.3792,.2674;5.2181,.6971,.4423;2.9896,-1.5312,2.5588;2.8258,.2246,2.3677;4.4179,-.4894,2.6181;4.3439,-2.8679,.7945;5.6414,-1.6647,.8586;4.8872,-2.067,-.69;1.7726,-1.7405,-1.8692;1.2455,.825,-2.296;1.2537,4.0522,.347;-1.0208,.5338,1.5448;-1.8649,-1.9664,-1.8524;-3.4165,.9877,1.809;-4.2922,-1.5065,-1.581; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimenol_RR CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 881 576 78 78 1722.2272983122 38 38 38 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 -0.0456086288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.568382 0.000000 5.913366 2.740051 0.000000 6.913939 2.975593 2.355447 0.000000 7.102180 4.212259 3.475170 1.364074 0.000000 7.696538 4.267868 4.199324 2.190402 2.261503 0.000000 9.429534 2.426197 3.793854 3.186829 3.777771 4.730429 0.000000 8.181787 1.429503 2.348913 2.525202 3.550611 4.363065 1.550583 0.000000 6.815959 2.438427 1.422690 1.460291 2.464540 3.613801 2.635825 1.541749 0.000000 9.953894 2.897906 4.521706 3.136931 3.510236 3.961515 1.540328 2.577378 3.293396 0.000000 9.373128 3.776728 4.289164 3.640877 3.785504 5.354715 1.538724 2.527941 3.023094 2.519591 0.000000 10.606304 2.906067 4.804748 4.620232 5.311776 6.059511 1.542446 2.484319 3.913125 2.503650 2.501682 0.000000 7.289526 3.053113 3.003040 1.346752 2.215940 1.325566 3.887298 3.219564 2.532058 3.453755 4.679023 5.156715 0.000000 4.536174 4.083223 1.381283 2.966331 3.764948 4.542006 5.019473 3.669667 2.432921 5.663602 5.274780 6.123002 3.575585 0.000000 7.553884 4.766791 4.341558 2.093411 1.319290 1.364491 4.601982 4.439451 3.498080 3.926365 4.828369 6.075095 2.103542 4.567153 0.000000 4.033476 5.048437 2.456908 3.150400 3.424749 4.625490 5.459427 4.369359 2.902129 6.016106 5.371957 6.733770 3.971008 1.394268 4.283840 0.000000 4.025213 4.775481 2.342925 4.145576 5.028958 5.407905 6.136638 4.667802 3.661362 6.784374 6.537094 7.082746 4.441058 1.396549 5.657786 2.422165 0.000000 2.732878 6.362063 3.706640 4.412882 4.521710 5.552385 6.852407 5.751567 4.293658 7.372995 6.699263 8.121477 5.072539 2.409708 5.201213 1.395787 2.788228 0.000000 2.734565 6.145059 3.631879 5.170830 5.832612 6.220602 7.400474 5.978945 4.838452 8.009894 7.662777 8.409340 5.448933 2.414512 6.382130 2.800708 1.389294 2.423425 0.000000 1.768655 6.811813 4.145219 5.263987 5.605145 6.269744 7.692680 6.418454 5.075280 8.250398 7.716979 8.851686 5.702952 2.767522 6.170054 2.406197 2.397874 1.388084 1.392688 0.000000 8.175949 2.071979 2.489756 3.396054 4.375309 5.369507 2.146759 1.096887 2.094356 3.489674 2.767727 2.602882 4.183397 3.750437 5.386252 4.514606 4.635770 5.843932 5.935030 6.431667 0.000000 6.727836 3.374653 2.082518 2.057332 2.492865 4.217018 2.872639 2.170084 1.088340 3.682401 2.666024 4.183110 3.349945 2.699966 3.749471 2.721365 4.047170 4.078520 5.059842 5.055888 2.419778 0.000000 10.142208 2.539807 4.619769 3.358899 3.979019 3.830464 2.189916 2.795286 3.616828 1.091863 3.481938 2.799508 3.269918 5.812133 4.164074 6.350236 6.777981 7.689484 8.043955 8.428821 3.754934 4.262092 0.000000 9.409618 3.374071 4.410867 2.552849 2.602565 3.168319 2.202340 2.931548 3.107986 1.090631 2.747925 3.475394 2.915354 5.361178 2.924435 5.512381 6.554408 6.807544 7.674262 7.768018 3.923495 3.408814 1.771295 0.000000 10.951409 3.855340 5.562826 4.146666 4.308643 4.803149 2.160206 3.506196 4.293971 1.093898 2.782089 2.669466 4.465728 6.698501 4.658969 6.976054 7.848802 8.325722 9.066924 9.261764 4.281904 4.535658 1.766774 1.759123 0.000000 9.135260 4.066156 4.216324 4.140805 4.390935 6.083524 2.188464 2.713791 3.181124 3.483417 1.094692 2.797654 5.275641 5.139097 5.561426 5.258307 6.340961 6.538126 7.434060 7.503962 2.510270 2.652366 4.339511 3.755103 3.796170 0.000000 8.783488 4.147071 4.161992 3.143014 2.956155 4.792459 2.197376 2.880319 2.809417 2.744636 1.092422 3.472865 4.290208 4.938265 4.050744 4.790875 6.288042 6.061659 7.301212 7.189090 3.290049 2.261164 3.749458 2.520515 3.106942 1.773755 0.000000 10.407104 4.577702 5.370330 4.552543 4.541983 6.039493 2.164502 3.472178 4.084580 2.788429 1.093420 2.674679 5.499342 6.362217 5.463660 6.409020 7.629275 7.713749 8.751260 8.772897 3.700675 3.729539 3.800209 3.110707 2.604231 1.768864 1.762717 0.000000 10.501020 3.294009 4.817835 5.095844 5.833630 6.776163 2.188437 2.713892 4.110053 3.470850 2.746985 1.094539 5.767329 6.096056 6.742543 6.740197 6.989100 8.090567 8.295031 8.767132 2.363513 4.253126 3.805645 4.342743 3.687410 2.594930 3.787200 2.997993 0.000000 11.507388 3.898562 5.785158 5.325273 5.818026 6.607956 2.172818 3.449469 4.764563 2.730065 2.730939 1.093467 5.862235 7.068491 6.522839 7.563033 8.095027 8.950599 9.400600 9.765904 3.616877 4.914225 3.148705 3.709068 2.435243 3.152890 3.711369 2.444194 1.770659 0.000000 10.871891 2.589904 4.964990 4.858385 5.717100 6.070246 2.191928 2.745993 4.255629 2.758963 3.469956 1.092176 5.127272 6.337303 6.323473 7.115032 7.152206 8.495106 8.522364 9.103615 2.957442 4.759742 2.610095 3.799216 3.005279 3.800364 4.341686 3.694902 1.772062 1.768788 0.000000 8.020270 0.965588 2.365163 3.258283 4.592772 4.566612 3.260551 1.959117 2.601594 3.831021 4.473206 3.688465 3.269003 3.636684 5.152605 4.787727 4.093108 6.014023 5.474700 6.285538 2.271762 3.580147 3.460740 4.202219 4.812058 4.596925 4.787702 5.357055 3.870035 4.734287 3.346298 0.000000 7.475073 2.624324 2.962989 2.133487 3.241244 2.151533 4.115357 3.238407 2.858528 3.788099 5.155055 5.153797 1.076450 3.664621 3.159116 4.390809 4.259834 5.466045 5.361461 5.869051 4.127616 3.858530 3.337021 3.528444 4.826573 5.671166 4.960606 5.994956 5.726067 5.955946 4.919848 2.653658 0.000000 8.010414 5.803772 5.355250 3.134313 2.098379 2.155485 5.420735 5.424449 4.485117 4.630862 5.476975 6.892179 3.144486 5.465289 1.078829 4.988419 6.550592 5.745259 7.145757 6.776533 6.359372 4.588292 4.935076 3.561577 5.194428 6.251346 4.604893 5.982982 7.591855 7.224684 7.191810 6.223821 4.171319 0.000000 4.869852 5.018753 2.755533 2.780935 2.716095 4.358336 4.959635 4.130981 2.638796 5.461070 4.660281 6.328656 3.835063 2.167529 3.735614 1.080478 3.411463 2.136990 3.880973 3.377503 4.366581 2.163607 5.946878 4.873863 6.337679 4.623355 3.945835 5.637240 6.396388 7.049045 6.831039 4.962946 4.469075 4.357498 0.000000 4.886940 4.469979 2.529220 4.511859 5.587277 5.716832 6.166716 4.629885 3.939410 6.837370 6.773079 6.927323 4.631704 2.145634 6.162583 3.397081 1.083183 3.871311 2.152538 3.386611 4.540635 4.510454 6.692061 6.754091 7.907506 6.573738 6.679297 7.851128 6.809361 7.986531 6.852191 3.644592 4.202810 7.126476 4.301642 0.000000 2.874560 7.178459 4.597442 4.954737 4.769888 5.968169 7.400433 6.454742 4.958195 7.860692 7.065408 8.734783 5.678365 3.390589 5.413598 2.149199 3.870730 1.082505 3.404662 2.151861 6.578128 4.575219 8.272732 7.200447 8.746923 6.924193 6.313578 8.013368 8.724546 9.485974 9.193911 6.920946 6.213877 5.774093 2.452582 4.953806 0.000000 2.876015 6.835831 4.491049 6.119088 6.843786 7.041527 8.284778 6.812249 5.780770 8.898630 8.630188 9.206237 6.267215 3.397080 7.319849 3.883130 2.148746 3.404076 1.082425 2.156268 6.722076 6.070226 8.851422 8.609624 9.969681 8.376285 8.321970 9.722747 9.059634 10.229940 9.239534 6.076146 6.050894 8.085388 4.963365 2.485292 4.298873 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8366,-.0124,.4054;2.4198,-1.1751,-1.5688;-.0836,-1.0719,-.4596;.9794,1.0068,-.148;.9646,1.9965,.7907;1.0945,2.8722,-1.2903;3.5647,-.7311,.5237;2.2424,-1.1798,-.1504;.9659,-.4035,.2303;4.0887,.6134,-.0151;3.37,-.6426,2.0474;4.6124,-1.823,.225;1.0565,1.5501,-1.3779;-1.4029,-.76,-.195;1.0422,3.0894,.0558;-1.8311,.0203,.8783;-2.3292,-1.3089,-1.0844;-3.1962,.247,1.0608;-3.6884,-1.0862,-.9022;-4.1082,-.3062,.1725;2.0376,-2.2024,.1895;.8168,-.4377,1.3079;4.1739,.6018,-1.1036;3.457,1.4543,.2736;5.0847,.7987,.3974;2.9317,-1.563,2.4463;2.7303,.1956,2.3329;4.3397,-.4956,2.5309;4.2869,-2.7952,.6082;5.561,-1.5695,.7063;4.7928,-1.9209,-.8478;1.6558,-1.6085,-1.9698;1.0715,.9615,-2.279;1.0532,4.0727,.4995;-1.1332,.4604,1.5759;-1.9759,-1.9096,-1.9136;-3.5334,.8533,1.8917;-4.4077,-1.5117,-1.59; 0.6399946 0.1557413 0.1430102 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= 556 RedAO= T EigKep= 1.09D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.73D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53292694917 -1319.53292695 1 1.314787317387e+03 -6.538779045254e+03 2.182268818184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.8967 253.20 0.0291 0.000 77 80 0.25777 78 79 0.65167 -1319.35297645 2 Singlet-A 5.3684 230.95 0.0046 0.000 78 81 0.69232 3 Singlet-A 5.5339 224.05 0.2466 0.000 77 79 -0.24026 78 80 0.64760 4 Singlet-A 5.6883 217.96 0.0013 0.000 78 82 0.51492 78 83 0.41008 78 84 0.21359 5 Singlet-A 5.9211 209.39 0.0026 0.000 78 82 -0.38863 78 83 0.55771 78 84 -0.14781 6 Singlet-A 6.1583 201.33 0.0248 0.000 74 81 0.11420 76 79 0.64288 77 79 0.18947 77 81 0.10861 7 Singlet-A 6.2455 198.52 0.0038 0.000 78 82 -0.23659 78 84 0.57607 78 85 -0.25320 78 88 -0.15154 8 Singlet-A 6.2575 198.14 0.0033 0.000 74 79 0.18751 74 81 0.50097 76 79 -0.21507 76 81 0.13094 77 79 0.12117 77 81 0.31805 9 Singlet-A 6.3227 196.09 0.1531 0.000 74 79 -0.13068 74 81 -0.35181 76 79 -0.10481 77 79 0.33088 77 81 0.44780 78 80 0.10169 10 Singlet-A 6.4348 192.68 0.0878 0.000 75 79 0.50901 76 80 -0.20525 76 81 0.17066 77 79 0.16272 77 80 -0.13333 77 81 -0.25220 78 85 -0.18174 PT34977.700S Wed Sep 1 04:30:44 2021 -101.55816 -19.17435 -19.13351 -14.40869 -14.35132 -14.31918 -10.28563 -10.25076 -10.24651 -10.23880 -10.23432 -10.22828 -10.19251 -10.19224 -10.18798 -10.18727 -10.18623 -10.15205 -10.14940 -10.14864 -9.47271 -7.23714 -7.22762 -7.22734 -1.10735 -1.07982 -1.03538 -0.91609 -0.89737 -0.85900 -0.84110 -0.82101 -0.77260 -0.76489 -0.72334 -0.68258 -0.68163 -0.67022 -0.64273 -0.63667 -0.62278 -0.59381 -0.57356 -0.54189 -0.53453 -0.52145 -0.50229 -0.49637 -0.48223 -0.48024 -0.46223 -0.45371 -0.44912 -0.43905 -0.43407 -0.42515 -0.42144 -0.41729 -0.39869 -0.38915 -0.38342 -0.37837 -0.37801 -0.37087 -0.36114 -0.35539 -0.34807 -0.32992 -0.32670 -0.32418 -0.32214 -0.32058 -0.31328 -0.29967 -0.28962 -0.28090 -0.27371 -0.23951 -0.03090 -0.01921 -0.01656 0.00266 0.00712 0.01259 0.01847 0.02259 0.02421 0.03103 0.03687 0.04124 0.04286 0.04525 0.05100 0.05449 0.05845 0.05984 0.06697 0.07217 0.07380 0.07482 0.08112 0.08179 0.08650 0.09072 0.09527 0.10008 0.10432 0.10675 0.11177 0.11633 0.11878 0.12028 0.12448 0.12885 0.13165 0.13413 0.13661 0.14217 0.14527 0.14785 0.14912 0.15366 0.15629 0.15821 0.16373 0.16650 0.16817 0.17176 0.17978 0.18335 0.18534 0.18652 0.19223 0.19471 0.19676 0.20132 0.20482 0.20563 0.20919 0.21305 0.21363 0.21813 0.21970 0.22052 0.22164 0.22459 0.22824 0.23388 0.23645 0.23882 0.24349 0.24462 0.24532 0.24887 0.25035 0.25452 0.25823 0.26066 0.26415 0.26540 0.27109 0.27592 0.27700 0.28030 0.28442 0.28756 0.29030 0.29698 0.29994 0.30259 0.30558 0.30801 0.31540 0.31924 0.32312 0.33027 0.33240 0.33600 0.34092 0.34439 0.35369 0.35443 0.36136 0.37081 0.37191 0.37949 0.38415 0.39065 0.39645 0.40888 0.41271 0.42198 0.42880 0.43231 0.44133 0.44985 0.45371 0.45958 0.46034 0.46217 0.47998 0.48909 0.49204 0.50502 0.50863 0.51099 0.53187 0.53454 0.54200 0.54818 0.55781 0.56015 0.56594 0.57101 0.57773 0.58755 0.59452 0.59807 0.60301 0.61055 0.61411 0.61996 0.62861 0.62964 0.63484 0.63854 0.65187 0.65370 0.66367 0.66685 0.67113 0.67657 0.68315 0.68669 0.69651 0.69947 0.70266 0.71163 0.71219 0.72321 0.72693 0.73512 0.74103 0.74325 0.74797 0.75151 0.75719 0.76308 0.77228 0.78369 0.78728 0.79122 0.80095 0.81602 0.82480 0.82971 0.83750 0.84519 0.85055 0.85220 0.85711 0.86352 0.86597 0.87016 0.87486 0.89221 0.89445 0.90192 0.91329 0.91872 0.92922 0.93763 0.94699 0.95311 0.96863 0.98099 0.99135 1.00131 1.01142 1.01942 1.02849 1.03605 1.03962 1.05051 1.06032 1.07281 1.07466 1.07688 1.08789 1.10006 1.10869 1.11549 1.13082 1.13531 1.14891 1.16241 1.18692 1.19588 1.19926 1.20278 1.22287 1.23247 1.24262 1.24670 1.26407 1.29048 1.29136 1.29860 1.31519 1.32676 1.33347 1.35262 1.37065 1.37291 1.39697 1.41501 1.42717 1.44121 1.45875 1.46435 1.48252 1.49074 1.49278 1.50355 1.50976 1.51809 1.53391 1.53779 1.54305 1.55341 1.56415 1.57164 1.57863 1.58053 1.60259 1.60759 1.61500 1.61863 1.62431 1.62870 1.64426 1.64893 1.65593 1.67239 1.67766 1.68433 1.69688 1.70089 1.70118 1.72312 1.72926 1.73173 1.74313 1.74903 1.75879 1.76716 1.77152 1.77823 1.78441 1.79312 1.81092 1.82184 1.83039 1.84498 1.85331 1.85622 1.86580 1.88206 1.90497 1.90748 1.91154 1.92393 1.92805 1.93248 1.96392 1.96785 1.98164 1.98820 2.00591 2.00772 2.03059 2.03625 2.04009 2.05836 2.06518 2.07603 2.08136 2.09497 2.10316 2.12782 2.13258 2.14747 2.17222 2.18209 2.18907 2.19105 2.22094 2.22871 2.26015 2.26785 2.28568 2.28786 2.30755 2.31030 2.32526 2.34491 2.35524 2.37151 2.37920 2.40141 2.41753 2.42101 2.43691 2.45230 2.45820 2.46746 2.47746 2.48906 2.49641 2.53706 2.54288 2.54446 2.55009 2.55240 2.55960 2.58209 2.59199 2.59955 2.61283 2.62483 2.63562 2.64653 2.65908 2.66288 2.66839 2.67194 2.68674 2.70039 2.71126 2.71947 2.73092 2.73441 2.75197 2.76016 2.76302 2.76633 2.78060 2.79397 2.80066 2.80504 2.81703 2.82463 2.83434 2.84435 2.86739 2.87879 2.91276 2.91522 2.92407 2.93401 2.93576 2.94706 2.96233 2.97556 3.00627 3.02708 3.03800 3.06409 3.08447 3.08822 3.09687 3.12503 3.12866 3.15305 3.16347 3.18498 3.19149 3.20326 3.20999 3.21999 3.27909 3.28254 3.30331 3.33597 3.34870 3.37472 3.40676 3.44991 3.50065 3.53685 3.59252 3.60972 3.64746 3.65831 3.69576 3.72155 3.79139 3.80204 3.80664 3.81314 3.82179 3.83925 3.84503 3.86848 3.91882 3.93270 3.94592 3.96802 3.99736 4.04675 4.07794 4.13371 4.16112 4.17834 4.20295 4.25062 4.29891 4.30459 4.35703 4.48595 4.66117 4.80332 4.84403 5.06889 5.10747 5.15702 5.41654 5.44279 5.46792 5.66934 5.82887 9.77405 23.57952 23.78565 23.80959 23.82615 23.91184 23.94895 23.96637 23.97772 23.98970 24.00097 24.02235 24.03726 24.09501 24.17321 25.82798 26.12671 26.59206 35.50277 35.53667 35.68950 49.95163 49.99085 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.327558 -0.373142 0.002614 0.336393 -0.252279 -0.216424 0.493045 -0.071321 -0.768324 -0.636037 -0.602437 -0.555872 -0.083886 -0.362792 -0.117979 -0.015062 -0.229136 -0.408429 -0.776910 1.005232 0.194232 0.246309 0.167795 0.149093 0.159478 0.162226 0.150265 0.162794 0.151363 0.156710 0.157070 0.322696 0.205443 0.181728 0.189301 0.172885 0.186589 0.189210 -0.00000 1.5193 -4.3438 1.5477 4.8551 -144.6526 -132.0473 -125.2928 -2.8629 9.6633 9.8368 -10.6550 1.9503 8.7048 -2.8629 9.6633 9.8368 89.9801 -24.3032 -13.7172 -8.8166 -10.4252 8.5599 -19.4930 -26.1625 21.8600 -13.0819 -8392.0760 -1564.0285 -821.4825 15.8536 157.8989 -33.0949 148.3348 -16.0242 59.3774 -1610.2989 -1446.6603 -445.4313 49.7223 47.6612 -14.4453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 PAULAPLA 2021-09-01T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5329269 RMSD=9.537e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7167147143 0.1051468262 0.3280554935 0 2.5399152948 -1.3055878724 -1.4761202993 0 0.0244573183 -1.1050388767 -0.4083501272 0 1.1256024924 0.9635292615 -0.1703714562 0 1.1185604089 1.9925800781 0.7250076481 0 1.2944274019 2.7755792026 -1.3893191299 0 3.6654426584 -0.7952716319 0.6117487957 0 2.343334435 -1.2459755572 -0.0614540329 0 1.078029812 -0.428773083 0.2674423961 0 4.2241133392 0.5142191389 0.0237600905 0 3.4520376025 -0.6376554092 2.1274294528 0 4.6944156235 -1.9196625289 0.3748972299 0 1.2305138692 1.4519354278 -1.4210492571 0 -1.2916337308 -0.7557893233 -0.1762488994 0 1.2284638469 3.0512032334 -0.0545847313 0 -1.7181000751 0.078170001 0.8565251776 0 -2.2169022165 -1.3236941045 -1.0547196024 0 -3.0805949173 0.3397124154 1.0095794391 0 -3.5735560394 -1.0664003132 -0.901657449 0 -3.9916742781 -0.2327963418 0.1326838401 0 2.1130383816 -2.2487902213 0.3186616742 0 0.9138204471 -0.4137183378 1.3432175843 0 4.3237314373 0.4542515131 -1.0618938825 0 3.606058066 1.3791671815 0.2673770836 0 5.2180894648 0.6970658924 0.4423190318 0 2.9895595355 -1.5311808221 2.5587959941 0 2.82584223 0.224633077 2.3676890512 0 4.4178841515 -0.4894257633 2.6180784824 0 4.343856558 -2.8678601446 0.7944741358 0 5.6413729089 -1.6647073 0.8585697886 0 4.8872158825 -2.0670108692 -0.6899806009 0 1.772640999 -1.740501286 -1.8691849685 0 1.2455373121 0.8250218693 -2.2959771239 0 1.2537360289 4.0521949229 0.346973368 0 -1.020828206 0.533754784 1.5447751172 0 -1.8649053339 -1.9663951874 -1.8524161927 0 -3.4165093333 0.987667082 1.8090369164 0 -4.2921564976 -1.5065269484 -1.5810286213 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7167,.1051,.3281;2.5399,-1.3056,-1.4761;.0245,-1.105,-.4083;1.1256,.9635,-.1704;1.1186,1.9926,.725;1.2944,2.7756,-1.3893;3.6654,-.7953,.6117;2.3433,-1.246,-.0615;1.078,-.4288,.2674;4.2241,.5142,.0238;3.452,-.6377,2.1274;4.6944,-1.9197,.3749;1.2305,1.4519,-1.421;-1.2916,-.7558,-.1762;1.2285,3.0512,-.0546;-1.7181,.0782,.8565;-2.2169,-1.3237,-1.0547;-3.0806,.3397,1.0096;-3.5736,-1.0664,-.9017;-3.9917,-.2328,.1327;2.113,-2.2488,.3187;.9138,-.4137,1.3432;4.3237,.4543,-1.0619;3.6061,1.3792,.2674;5.2181,.6971,.4423;2.9896,-1.5312,2.5588;2.8258,.2246,2.3677;4.4179,-.4894,2.6181;4.3439,-2.8679,.7945;5.6414,-1.6647,.8586;4.8872,-2.067,-.69;1.7726,-1.7405,-1.8692;1.2455,.825,-2.296;1.2537,4.0522,.347;-1.0208,.5338,1.5448;-1.8649,-1.9664,-1.8524;-3.4165,.9877,1.809;-4.2922,-1.5065,-1.581; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF1/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1070 A 950 A 950 1375 1070 78 78 1722.2272983122 38 38 38 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 -0.0456086288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.568382 0.000000 5.913366 2.740051 0.000000 6.913939 2.975593 2.355447 0.000000 7.102180 4.212259 3.475170 1.364074 0.000000 7.696538 4.267868 4.199324 2.190402 2.261503 0.000000 9.429534 2.426197 3.793854 3.186829 3.777771 4.730429 0.000000 8.181787 1.429503 2.348913 2.525202 3.550611 4.363065 1.550583 0.000000 6.815959 2.438427 1.422690 1.460291 2.464540 3.613801 2.635825 1.541749 0.000000 9.953894 2.897906 4.521706 3.136931 3.510236 3.961515 1.540328 2.577378 3.293396 0.000000 9.373128 3.776728 4.289164 3.640877 3.785504 5.354715 1.538724 2.527941 3.023094 2.519591 0.000000 10.606304 2.906067 4.804748 4.620232 5.311776 6.059511 1.542446 2.484319 3.913125 2.503650 2.501682 0.000000 7.289526 3.053113 3.003040 1.346752 2.215940 1.325566 3.887298 3.219564 2.532058 3.453755 4.679023 5.156715 0.000000 4.536174 4.083223 1.381283 2.966331 3.764948 4.542006 5.019473 3.669667 2.432921 5.663602 5.274780 6.123002 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7.851128 6.809361 7.986531 6.852191 3.644592 4.202810 7.126476 4.301642 0.000000 2.874560 7.178459 4.597442 4.954737 4.769888 5.968169 7.400433 6.454742 4.958195 7.860692 7.065408 8.734783 5.678365 3.390589 5.413598 2.149199 3.870730 1.082505 3.404662 2.151861 6.578128 4.575219 8.272732 7.200447 8.746923 6.924193 6.313578 8.013368 8.724546 9.485974 9.193911 6.920946 6.213877 5.774093 2.452582 4.953806 0.000000 2.876015 6.835831 4.491049 6.119088 6.843786 7.041527 8.284778 6.812249 5.780770 8.898630 8.630188 9.206237 6.267215 3.397080 7.319849 3.883130 2.148746 3.404076 1.082425 2.156268 6.722076 6.070226 8.851422 8.609624 9.969681 8.376285 8.321970 9.722747 9.059634 10.229940 9.239534 6.076146 6.050894 8.085388 4.963365 2.485292 4.298873 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8366,-.0124,.4054;2.4198,-1.1751,-1.5688;-.0836,-1.0719,-.4596;.9794,1.0068,-.148;.9646,1.9965,.7907;1.0945,2.8722,-1.2903;3.5647,-.7311,.5237;2.2424,-1.1798,-.1504;.9659,-.4035,.2303;4.0887,.6134,-.0151;3.37,-.6426,2.0474;4.6124,-1.823,.225;1.0565,1.5501,-1.3779;-1.4029,-.76,-.195;1.0422,3.0894,.0558;-1.8311,.0203,.8783;-2.3292,-1.3089,-1.0844;-3.1962,.247,1.0608;-3.6884,-1.0862,-.9022;-4.1082,-.3062,.1725;2.0376,-2.2024,.1895;.8168,-.4377,1.3079;4.1739,.6018,-1.1036;3.457,1.4543,.2736;5.0847,.7987,.3974;2.9317,-1.563,2.4463;2.7303,.1956,2.3329;4.3397,-.4956,2.5309;4.2869,-2.7952,.6082;5.561,-1.5695,.7063;4.7928,-1.9209,-.8478;1.6558,-1.6085,-1.9698;1.0715,.9615,-2.279;1.0532,4.0727,.4995;-1.1332,.4604,1.5759;-1.9759,-1.9096,-1.9136;-3.5334,.8533,1.8917;-4.4077,-1.5117,-1.59; 0.6399946 0.1557413 0.1430102 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= 950 RedAO= T EigKep= 1.11D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.31D-07 NBFU= 947 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53805122750 -1319.59464527962 -0.056594052127 -1319.59463879754 0.000006482088 -1319.59494550229 -0.000306704754 -1319.59497879945 -0.000033297162 -1319.59498229434 -0.000003494887 -1319.59498265963 -0.000000365288 -1319.59498269189 -0.000000032262 -1319.59498269609 -0.000000004200 -1319.59498269651 -0.000000000422 -1319.59498269648 0.000000000028 -1319.59498269652 -0.000000000035 -1319.59498270 12 1.314511353655e+03 -6.538875764726e+03 2.182579445641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.07510 2.07777 2.09361 2.10058 2.11229 2.11519 2.11549 2.12595 2.13486 2.14025 2.14480 2.15962 2.17177 2.17377 2.17771 2.18061 2.18971 2.20001 2.20698 2.21688 2.23386 2.24635 2.25681 2.26425 2.26945 2.27720 2.28644 2.30470 2.30873 2.33959 2.35226 2.35720 2.36921 2.37701 2.38761 2.39763 2.40038 2.41346 2.43363 2.43846 2.44998 2.46792 2.49500 2.50170 2.50419 2.52015 2.53584 2.53893 2.54526 2.56194 2.56346 2.60375 2.61022 2.62134 2.63365 2.64181 2.65314 2.66541 2.67427 2.71855 2.74637 2.75002 2.76029 2.78421 2.79503 2.80415 2.81033 2.81490 2.82025 2.82667 2.83543 2.84105 2.85394 2.86261 2.86541 2.87059 2.88301 2.88904 2.89979 2.90621 2.90881 2.92131 2.92377 2.93168 2.94633 2.95239 2.95333 2.96751 2.97133 2.97985 2.98258 2.99406 2.99882 3.00682 3.00924 3.01714 3.04602 3.05137 3.06497 3.06626 3.07983 3.08872 3.09508 3.09876 3.11077 3.12165 3.13224 3.13841 3.15924 3.16117 3.16966 3.17305 3.18105 3.19847 3.20364 3.20956 3.21632 3.23125 3.23760 3.24717 3.25062 3.25490 3.26409 3.26970 3.27062 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4.55920 4.56237 4.56782 4.57755 4.58456 4.59268 4.61480 4.62518 4.63699 4.65011 4.66227 4.67094 4.67759 4.70509 4.71145 4.71697 4.75052 4.76241 4.76919 4.79690 4.80537 4.81822 4.83708 4.83818 4.85657 4.86980 4.88570 4.89972 4.92103 4.93688 4.96144 4.96914 4.97747 5.00844 5.01670 5.01938 5.03978 5.09592 5.13611 5.14686 5.15473 5.15877 5.19026 5.23101 5.24785 5.26430 5.27681 5.30273 5.32054 5.33508 5.38884 5.40469 5.42258 5.45017 5.45318 5.47157 5.48944 5.50730 5.51198 5.52076 5.57624 5.60636 5.61139 5.62384 5.70062 5.71799 5.72988 5.76444 5.81468 5.83925 5.84883 5.85158 5.85983 5.87672 5.88684 5.89817 5.92374 5.92833 5.94689 5.96117 5.97230 5.98867 6.00748 6.04536 6.11107 6.14269 6.18681 6.27193 6.40088 6.44255 6.52098 6.62770 6.68134 6.68691 6.84773 7.08626 7.11548 7.14453 7.16830 7.17688 7.19095 7.19893 7.24832 7.25962 7.27053 7.28236 7.28744 7.29559 7.30294 7.34017 7.35310 7.35721 7.37204 7.37574 7.39007 7.40777 7.42491 7.42742 7.43595 7.45021 7.47879 7.48071 7.54092 7.55667 7.58565 7.61195 7.62115 7.63036 7.65337 7.66727 7.67714 7.70675 7.77395 7.81636 7.85372 7.87074 7.87583 7.89329 7.92300 7.94466 7.94948 7.96991 7.98122 8.00923 8.01265 8.03217 8.03342 8.04485 8.10723 8.18491 8.20634 8.22488 8.26135 8.27619 8.31147 8.37091 8.40574 8.42056 8.46779 8.50119 8.62699 8.69042 8.74708 8.81495 8.91384 9.38051 10.02105 10.21530 10.44598 10.51212 10.54474 10.57617 10.58705 10.67380 10.71826 10.79044 10.92269 11.01755 11.10197 11.31821 11.48886 12.29346 14.46528 14.48952 14.52379 14.53430 14.55930 14.60820 14.87755 15.08881 15.11487 15.15329 23.98813 24.31524 24.42187 24.42848 24.44161 24.50117 24.54905 24.95577 24.96592 25.01565 25.15241 25.36826 25.40410 25.79662 26.03371 27.06833 28.09201 36.20177 36.24234 36.32968 50.27210 50.34155 216.03126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284071 -0.833298 -0.665248 0.265857 -0.935479 -0.961841 -0.507569 0.754983 0.362779 -0.604338 -0.386047 -0.294855 0.340666 0.542831 0.480359 -0.425000 -0.122720 -0.236386 -0.663685 0.951184 0.140930 0.218183 0.161483 0.184878 0.152791 0.150468 0.167256 0.151394 0.153089 0.158566 0.155937 0.331564 0.228632 0.201307 0.173566 0.160708 0.164561 0.166564 -0.00000 1.6272 -4.3535 1.4300 4.8627 -144.7355 -131.6742 -124.9217 -2.8428 9.3357 9.6561 -10.9583 2.1029 8.8554 -2.8428 9.3357 9.6561 92.5054 -24.0282 -14.1465 -9.2468 -10.4108 7.4695 -19.0245 -25.7875 21.4403 -12.6585 -8403.2441 -1561.2276 -820.7173 16.1513 153.9320 -31.9028 145.8858 -17.8448 58.0749 -1607.8616 -1443.6891 -444.5439 48.5754 46.4225 -14.4587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 PAULAPLA 2021-09-01T00:00:00.000 0 Single Point triadimenol_RR CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5949827 RMSD=3.606e-09 Dipole=0.5972208,-1.6995244,0.6441729 Quadrupole=-8.4185276,2.2559704,6.1625572,-1.7099876,6.9642075,7.2022306 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7167147143 0.1051468262 0.3280554935 0 2.5399152948 -1.3055878724 -1.4761202993 0 0.0244573183 -1.1050388767 -0.4083501272 0 1.1256024924 0.9635292615 -0.1703714562 0 1.1185604089 1.9925800781 0.7250076481 0 1.2944274019 2.7755792026 -1.3893191299 0 3.6654426584 -0.7952716319 0.6117487957 0 2.343334435 -1.2459755572 -0.0614540329 0 1.078029812 -0.428773083 0.2674423961 0 4.2241133392 0.5142191389 0.0237600905 0 3.4520376025 -0.6376554092 2.1274294528 0 4.6944156235 -1.9196625289 0.3748972299 0 1.2305138692 1.4519354278 -1.4210492571 0 -1.2916337308 -0.7557893233 -0.1762488994 0 1.2284638469 3.0512032334 -0.0545847313 0 -1.7181000751 0.078170001 0.8565251776 0 -2.2169022165 -1.3236941045 -1.0547196024 0 -3.0805949173 0.3397124154 1.0095794391 0 -3.5735560394 -1.0664003132 -0.901657449 0 -3.9916742781 -0.2327963418 0.1326838401 0 2.1130383816 -2.2487902213 0.3186616742 0 0.9138204471 -0.4137183378 1.3432175843 0 4.3237314373 0.4542515131 -1.0618938825 0 3.606058066 1.3791671815 0.2673770836 0 5.2180894648 0.6970658924 0.4423190318 0 2.9895595355 -1.5311808221 2.5587959941 0 2.82584223 0.224633077 2.3676890512 0 4.4178841515 -0.4894257633 2.6180784824 0 4.343856558 -2.8678601446 0.7944741358 0 5.6413729089 -1.6647073 0.8585697886 0 4.8872158825 -2.0670108692 -0.6899806009 0 1.772640999 -1.740501286 -1.8691849685 0 1.2455373121 0.8250218693 -2.2959771239 0 1.2537360289 4.0521949229 0.346973368 0 -1.020828206 0.533754784 1.5447751172 0 -1.8649053339 -1.9663951874 -1.8524161927 0 -3.4165093333 0.987667082 1.8090369164 0 -4.2921564976 -1.5065269484 -1.5810286213