Gaussian 16 GINC-GARGANTA ALCAMI Optimization pethoxamid CONF89 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 79 79 580 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H22ClNO2)] C1[X(C16H22ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.62969999999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4064,2.8064,-2.2658;-2.8329,-1.1906,.4392;-1.4833,1.4775,-2.5153;-.6001,.2998,-.8032;.0274,.2385,.4698;-1.1588,-.9355,-1.3376;-.4539,.9134,1.5261;1.2193,-.6401,.5102;-2.6127,-1.1636,-.9446;-.7775,1.4395,-1.5322;-1.7286,1.6995,1.491;.2657,1.0005,2.8397;1.3658,-1.6166,1.4943;2.1967,-.5416,-.4802;.025,2.67,-1.1355;-2.3957,-2.3589,1.084;2.468,-2.4574,1.5048;3.3005,-1.3784,-.4677;3.4409,-2.339,.5242;-2.6186,-2.2058,2.5713;-.5248,-1.7575,-1.0008;-1.095,-.9167,-2.4256;-3.2238,-.3535,-1.3451;-2.9548,-2.0943,-1.4231;-2.3174,1.4843,2.3851;-1.526,2.7746,1.5101;-2.3577,1.4835,.6332;-.2652,.4403,3.6142;1.2893,.6373,2.8022;.2902,2.0389,3.1794;.5991,-1.7285,2.2511;2.098,.2027,-1.2605;-.595,3.5535,-1.2666;.435,2.6523,-.1321;-1.3313,-2.5533,.8963;-2.9452,-3.2336,.7055;2.5606,-3.2121,2.2748;4.0548,-1.2799,-1.2372;4.3011,-2.9953,.5291;-3.6694,-2.0279,2.7984;-2.0394,-1.3707,2.9678;-2.3085,-3.1105,3.0943; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485817/Gau-1135553.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485817/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pethoxamid CONF89 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.7901 1.4015 1.4042 1.2109 1.4206 1.4573 1.3645 1.3428 1.4813 1.5232 1.0913 1.0901 1.498 1.5003 1.394 1.395 1.0909 1.101 1.5217 1.092 1.0942 1.0855 1.0934 1.0868 1.0928 1.3864 1.0831 1.3852 1.0828 1.0873 1.0841 1.5117 1.0982 1.1002 1.3864 1.0821 1.388 1.082 1.0819 1.0897 1.0909 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 114.8602 117.4733 124.9037 117.5388 121.6651 113.9211 124.4069 113.4687 107.6135 109.2018 111.2321 108.4214 106.6747 123.3889 123.0963 113.4657 121.2816 120.1685 118.4926 114.0544 106.7798 111.3489 109.1957 108.1199 107.1066 122.395 119.5845 117.88 109.6442 110.9543 114.0336 106.2139 107.1774 108.46 110.9527 113.7148 109.7581 108.0937 106.111 107.8841 120.9115 119.4261 119.6554 120.6146 119.7516 119.6305 107.6928 107.5744 107.0841 108.9601 115.3153 109.9163 108.7592 111.7569 110.3655 109.2072 110.1979 106.536 120.051 119.7634 120.1828 120.3437 119.607 120.0492 119.575 120.1968 120.2272 111.3319 110.9023 110.2526 108.1321 108.0526 108.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 39 -74.2027 165.0887 48.4909 176.4566 55.8169 -62.5445 -116.3318 62.7465 60.2387 -120.683 90.0183 -33.4904 -148.917 -86.81 149.6813 34.2547 -169.0431 15.2872 7.5254 -168.1444 4.5541 -172.7288 -174.4248 8.2923 -129.6679 47.5387 49.3813 -133.4121 -57.68 61.6715 177.8805 63.826 -176.8225 -60.6135 -179.1821 -59.8307 56.3784 134.7198 -108.2687 14.5526 -47.7615 69.25 -167.9287 -110.8541 11.2488 132.1917 71.6189 -166.2782 -45.3353 178.3379 -0.698 1.0857 -177.9502 -178.5877 2.0789 -1.3039 179.3627 -74.9397 41.465 165.5872 100.856 -142.7392 -18.6171 -0.3247 -179.7133 178.7089 -0.6796 0.7671 -179.2666 -179.8987 0.0676 58.7555 -61.694 178.6694 -179.0455 60.5049 -59.1316 -62.3463 177.2042 57.5676 -0.2392 -179.8791 179.1467 -0.4931 0.0191 179.6589 -179.9471 -0.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 600 A 580 A 913 600 1813.4873853793 42 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= 580 RedAO= T EigKep= 1.01D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 6.03D-07 NBFU= 577 Berny optimization. local minimum Step number 16 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00278 0.00606 0.00616 0.00770 0.00957 0.01174 0.01411 0.01524 0.01586 0.01855 0.02010 0.02167 0.02222 0.02248 0.02256 0.02261 0.02264 0.02270 0.02274 0.02375 0.02791 0.03151 0.04491 0.05086 0.05099 0.05546 0.05762 0.05791 0.05898 0.05946 0.06125 0.06601 0.06912 0.06965 0.07435 0.07463 0.07495 0.08388 0.09676 0.11397 0.11931 0.13123 0.13749 0.14212 0.15213 0.15581 0.15901 0.15937 0.15999 0.16000 0.16000 0.16001 0.16004 0.16009 0.16017 0.16021 0.16057 0.16100 0.16172 0.16451 0.21813 0.21991 0.22004 0.22712 0.23009 0.23500 0.24332 0.24717 0.24846 0.24945 0.25213 0.25518 0.27757 0.29661 0.30072 0.30329 0.31436 0.32022 0.32385 0.33411 0.33531 0.33607 0.33694 0.33999 0.34368 0.34450 0.34516 0.34619 0.34674 0.34730 0.34764 0.34844 0.34907 0.35027 0.35109 0.35223 0.35364 0.35622 0.35743 0.35756 0.35766 0.35833 0.36184 0.37193 0.39210 0.41882 0.43045 0.43446 0.43741 0.46023 0.46443 0.46858 0.47847 0.47945 0.49792 0.51771 0.55187 0.61543 0.99947 -1.70517341e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44114 2.68350 2.68848 2.30929 2.71847 2.78196 2.59400 2.54981 2.81358 2.89274 2.06030 2.06210 2.84517 2.85010 2.64969 2.64985 2.06070 2.08083 2.88499 2.06866 2.07404 2.05429 2.07194 2.05714 2.07117 2.63207 2.04762 2.63013 2.04627 2.05228 2.04633 2.86774 2.07448 2.08030 2.63425 2.04913 2.63630 2.04895 2.04866 2.06402 2.06469 2.06621 2.00950 2.05530 2.18933 2.03738 2.11586 1.98518 2.18137 1.96793 1.87572 1.89337 1.94464 1.89365 1.88635 2.14964 2.14816 1.98475 2.11291 2.10159 2.06723 1.98293 1.85122 1.93396 1.90392 1.90003 1.88911 2.13152 2.08423 2.06607 1.90718 1.94012 1.97064 1.85737 1.87775 1.90631 1.93536 1.97928 1.90877 1.89091 1.85506 1.88982 2.10979 2.08238 2.09089 2.10633 2.08340 2.09342 1.90360 1.86192 1.85291 1.88681 2.00607 1.94684 1.88306 1.93516 1.91467 1.91698 1.93702 1.87747 2.09605 2.09032 2.09675 2.09985 2.08788 2.09546 2.08679 2.09801 2.09835 1.92974 1.92058 1.92933 1.89040 1.89659 1.89634 -1.27319 2.91873 0.87235 3.05502 0.95516 -1.11602 -2.03048 1.07080 1.05719 -2.12472 1.60364 -0.54614 -2.58174 -1.48877 2.64464 0.60904 -2.96714 0.23103 0.12103 -2.96399 0.10283 -2.99817 -2.99372 0.18846 -2.28181 0.80080 0.81771 -2.38287 -0.99570 1.06539 3.12343 1.11522 -3.10687 -1.04883 -3.09335 -1.03225 1.02578 2.36025 -1.87814 0.27129 -0.81848 1.22631 -2.90744 -1.94782 0.18415 2.29522 1.23087 -2.92034 -0.80927 3.10913 -0.01580 0.02538 -3.09954 -3.11234 0.03872 -0.02820 3.12285 -1.48000 0.53810 2.72537 1.60660 -2.65849 -0.47122 -0.00826 -3.13792 3.11659 -0.01308 0.01399 -3.12831 -3.13713 0.00376 1.02029 -1.06728 3.12123 3.13154 1.04397 -1.05071 -1.07785 3.11777 1.02309 -0.00657 -3.13915 3.12305 -0.00953 0.00372 3.13630 -3.13716 -0.00458 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 -0.00013 -0.00009 -0.00021 -0.00021 -0.00022 -0.00003 -0.00012 0.00004 -0.00004 0.00016 0.00015 0.00021 0.00009 0.00008 0.00014 -0.00011 -0.00017 -0.00003 -0.00010 0.00006 -0.00002 0.00016 0.00008 0.00016 0.00010 0.00007 0.00002 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00006 -0.00008 -0.00010 -0.00011 -0.00054 -0.00054 -0.00050 -0.00046 -0.00047 -0.00043 -0.00020 -0.00018 -0.00020 -0.00027 -0.00025 -0.00027 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00033 -0.00035 -0.00034 -0.00027 -0.00029 -0.00027 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 3.44120 2.68351 2.68850 2.30929 2.71846 2.78196 2.59397 2.54981 2.81358 2.89274 2.06030 2.06211 2.84516 2.85010 2.64969 2.64984 2.06070 2.08083 2.88499 2.06866 2.07404 2.05429 2.07194 2.05713 2.07118 2.63207 2.04762 2.63013 2.04626 2.05228 2.04633 2.86772 2.07448 2.08029 2.63425 2.04913 2.63630 2.04895 2.04866 2.06402 2.06469 2.06621 2.00949 2.05528 2.18934 2.03739 2.11589 1.98516 2.18135 1.96793 1.87573 1.89338 1.94464 1.89368 1.88629 2.14967 2.14817 1.98472 2.11289 2.10160 2.06723 1.98294 1.85120 1.93396 1.90392 1.90007 1.88908 2.13155 2.08421 2.06607 1.90718 1.94012 1.97068 1.85737 1.87770 1.90631 1.93537 1.97930 1.90876 1.89091 1.85505 1.88980 2.10979 2.08238 2.09089 2.10632 2.08339 2.09343 1.90360 1.86191 1.85289 1.88680 2.00612 1.94683 1.88306 1.93518 1.91465 1.91697 1.93702 1.87747 2.09605 2.09032 2.09676 2.09985 2.08788 2.09546 2.08679 2.09801 2.09835 1.92976 1.92059 1.92932 1.89041 1.89658 1.89633 -1.27333 2.91859 0.87225 3.05482 0.95496 -1.11624 -2.03052 1.07068 1.05723 -2.12476 1.60380 -0.54599 -2.58153 -1.48868 2.64472 0.60918 -2.96725 0.23085 0.12100 -2.96409 0.10290 -2.99819 -2.99356 0.18854 -2.28165 0.80090 0.81778 -2.38286 -0.99575 1.06533 3.12335 1.11519 -3.10692 -1.04890 -3.09343 -1.03235 1.02567 2.35971 -1.87868 0.27079 -0.81895 1.22585 -2.90787 -1.94802 0.18397 2.29503 1.23060 -2.92059 -0.80954 3.10910 -0.01584 0.02541 -3.09952 -3.11230 0.03877 -0.02823 3.12284 -1.48033 0.53775 2.72503 1.60633 -2.65877 -0.47150 -0.00827 -3.13794 3.11658 -0.01308 0.01399 -3.12831 -3.13713 0.00375 1.02028 -1.06731 3.12120 3.13154 1.04395 -1.05072 -1.07784 3.11775 1.02309 -0.00657 -3.13914 3.12305 -0.00952 0.00373 3.13630 -3.13716 -0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001207 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.497462e-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 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.821 1.42 1.4227 1.222 1.4386 1.4721 1.3727 1.3493 1.4889 1.5308 1.0903 1.0912 1.5056 1.5082 1.4022 1.4022 1.0905 1.1011 1.5267 1.0947 1.0975 1.0871 1.0964 1.0886 1.096 1.3928 1.0836 1.3918 1.0828 1.086 1.0829 1.5175 1.0978 1.1008 1.394 1.0844 1.3951 1.0843 1.0841 1.0922 1.0926 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 115.1356 117.7601 125.4396 116.7331 121.23 113.7423 124.9832 112.7538 107.4711 108.4823 111.4196 108.498 108.0798 123.1655 123.0806 113.7178 121.0609 120.412 118.4433 113.6133 106.0669 110.8077 109.0865 108.8638 108.2378 122.1271 119.4174 118.3771 109.2735 111.1606 112.9095 106.4193 107.5871 109.2234 110.8879 113.4046 109.3645 108.3412 106.2869 108.2786 120.8822 119.3117 119.7992 120.6836 119.3699 119.9443 109.0681 106.6803 106.164 108.1063 114.9395 111.5457 107.8915 110.8764 109.7022 109.8347 110.983 107.571 120.0949 119.7665 120.1351 120.3125 119.6265 120.061 119.5644 120.207 120.2266 110.5659 110.0409 110.5423 108.3122 108.6666 108.6522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 -72.9484 167.2306 49.9818 175.04 54.7268 -63.9432 -116.338 61.3522 60.5724 -121.7373 91.8819 -31.2916 -147.9229 -85.3 151.5266 34.8952 -170.0044 13.2368 6.9345 -169.8243 5.892 -171.7827 -171.5273 10.7979 -130.7383 45.8822 46.8511 -136.5285 -57.0497 61.0423 178.9591 63.8975 -178.0105 -60.0937 -177.2358 -59.1438 58.773 135.2323 -107.6093 15.5438 -46.8957 70.2627 -166.5842 -111.6021 10.551 131.5066 70.5238 -167.323 -46.3675 178.1399 -0.9051 1.4545 -177.5905 -178.3237 2.2186 -1.616 178.9263 -84.7977 30.8309 156.152 92.0513 -152.3201 -26.9991 -0.4731 -179.7897 178.5673 -0.7493 0.8013 -179.239 -179.7441 0.2156 58.4582 -61.1505 178.8332 179.4239 59.8152 -60.2011 -61.7562 178.6351 58.6188 -0.3763 -179.8601 178.9378 -0.546 0.2133 179.697 -179.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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2.483830 2.483965 0.000000 8.528526 2.626375 6.672031 5.231222 4.887665 4.956899 4.468829 5.568600 3.996295 6.194292 4.246590 4.932415 5.242337 6.872541 7.070604 2.158799 6.327821 7.732337 7.502208 1.092232 4.936967 5.938509 4.493540 4.300072 3.620549 5.253341 4.130572 4.268578 5.626425 5.633474 4.356404 7.363605 7.565284 6.735962 3.064923 2.525153 6.426013 8.749231 8.382546 0.000000 7.339114 2.640053 6.119611 4.291897 3.546426 4.387475 3.015684 4.122207 3.954379 5.361278 3.232057 3.249278 3.739336 5.502051 6.009268 2.152457 4.910061 6.355164 6.113751 1.092587 4.244577 5.470445 4.561191 4.547984 2.725537 4.246150 3.478134 2.585601 3.872217 4.057427 2.801504 6.072434 6.649597 5.502031 2.486313 3.073432 5.081135 7.406411 7.033578 1.771048 0.000000 8.674209 3.334764 7.266209 5.424621 4.808231 5.086239 4.605376 5.004350 4.535065 6.629881 4.946745 4.780163 4.277154 6.285894 7.479439 2.159374 5.099918 6.872279 6.367478 1.093389 4.685015 6.100503 5.335138 4.730091 4.466062 5.993351 5.023596 4.047115 5.162223 5.679058 3.332766 6.996602 8.176806 7.068382 2.496692 2.505529 4.982766 7.917946 7.124644 1.775648 1.775777 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8676,.0843,.2276;2.0722,-2.0965,-.7159;-2.0571,-2.2785,-1.2925;-.5539,-.7513,-.5376;.0119,.0639,.5039;.206,-.8872,-1.7912;.3682,-.467,1.6921;.2022,1.4881,.1138;1.1412,-2.0991,-1.7882;-1.7212,-1.4672,-.4425;.3284,-1.9444,1.9793;.795,.3691,2.8725;1.4236,2.141,.3325;-.8191,2.1856,-.547;-2.6558,-1.1788,.7297;3.1282,-1.1506,-.8349;1.6101,3.4617,-.0687;-.6345,3.5064,-.9451;.5795,4.1509,-.7059;3.9459,-1.2017,.4425;.7577,.041,-1.9418;-.5016,-.998,-2.6144;.5483,-3.0068,-1.6708;1.6611,-2.15,-2.7575;1.2489,-2.2374,2.4942;-.4987,-2.1944,2.6561;.2491,-2.5485,1.079;1.8599,.2242,3.0896;.6151,1.434,2.7357;.2517,.0407,3.7659;2.2356,1.6025,.8065;-1.7624,1.6899,-.7394;-3.2183,-2.083,.9432;-2.1695,-.794,1.6174;2.7314,-.1378,-.9828;3.749,-1.3955,-1.7104;2.5633,3.9481,.1064;-1.4402,4.0335,-1.4439;.7234,5.1781,-1.021;4.3385,-2.2076,.6068;3.3215,-.9329,1.2978;4.7852,-.5029,.389; 0.3324498 0.2927482 0.2105785 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= 597 597 597 597 597 MxSgAt= 42 MxSgA2= 42. 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= 580 RedAO= T EigKep= 1.13D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 6.09D-07 NBFU= 577 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= 597 597 597 597 597 MxSgAt= 42 MxSgA2= 42. 1 1.57455255e+00 7.99215795e-01 6.50915972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009359691 0.002264983 -0.005995151 -0.004101426 0.006598776 0.005328223 -0.010419938 0.000324828 -0.013297402 -0.000415869 0.000198290 -0.000957178 0.004025310 -0.001094926 0.005261571 0.001888904 -0.007444749 -0.004514401 -0.001546344 0.001499798 0.002007155 -0.001451909 0.000903223 -0.000056119 -0.002852700 0.000935763 -0.011568762 0.004705800 0.003168516 0.007046557 -0.003818804 0.001310393 -0.000302085 0.002510298 0.000330044 0.002813863 -0.003808560 -0.001747461 0.004586744 0.000337091 0.003663066 -0.004460274 -0.005122013 0.003533313 0.007179916 0.003677092 -0.009515120 0.004667489 0.000007083 -0.003348320 0.003880584 0.003704276 0.000574193 -0.003869095 0.004581946 -0.003224387 -0.000044146 -0.000105962 0.000490443 0.003683694 -0.000234437 0.000188601 0.001141762 -0.000415734 0.001874087 -0.001103587 0.000371539 0.001192944 0.000706962 -0.000572454 -0.001361689 0.000645349 -0.000671798 -0.000622410 0.001831415 0.000843732 0.002230561 0.000094606 -0.000005426 -0.001524332 -0.001728267 -0.001179889 -0.001127824 0.001314312 0.001054655 -0.000665777 -0.000326816 -0.000340121 0.002164708 0.000416981 -0.000468201 0.000197721 0.000166927 -0.000699030 0.000398173 -0.000393386 -0.000612016 -0.000429989 -0.001364397 0.000186176 -0.001276523 -0.000287761 0.000723761 0.001418695 -0.000943945 -0.001486412 -0.000214105 -0.001242626 0.000169203 -0.001163300 0.001134358 0.001177957 0.000148078 -0.001172973 0.001296568 -0.000972807 -0.000047153 -0.001946100 0.000724199 -0.000708356 0.000789470 0.001607039 -0.000537020 0.000864591 -0.002206715 0.001012432 0.013297402 0.003281585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1288.64318891388 -1288.64318994779 -0.000001033917 -1288.64318995243 -0.000000004638 -1288.64318995891 -0.000000006477 -1288.64318995915 -0.000000000246 -1288.64318995950 -0.000000000346 -1288.64318995954 -0.000000000036 -1288.64318995946 0.000000000079 -1288.64318996 8 1.283916847515e+03 -6.637247343828e+03 2.256785606431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889171 LenY= 11323528571 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) PT49486.300S 2024-09-17T15:30:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.156044 -0.034080 -0.248587 0.364395 0.233037 -0.064911 -0.359261 0.296244 -0.353581 0.181008 -0.668968 -0.494067 -0.059370 0.015846 -0.750753 -0.103402 -0.486123 -0.403973 -0.168068 -0.573752 0.188420 0.183424 0.191075 0.138391 0.155545 0.162868 0.187353 0.158428 0.171493 0.148277 0.138255 0.146159 0.231764 0.237589 0.127046 0.134128 0.124931 0.128323 0.127903 0.156404 0.139740 0.144804 -0.00000 -101.54736 -19.12950 -19.10000 -14.35910 -10.28696 -10.24065 -10.22355 -10.22195 -10.22186 -10.21052 -10.19919 -10.19709 -10.18788 -10.18725 -10.18649 -10.18540 -10.18326 -10.17827 -10.17340 -10.16964 -9.46164 -7.22649 -7.21638 -7.21603 -1.05601 -1.04159 -0.95601 -0.87218 -0.86009 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0.21727 0.21937 0.22334 0.22619 0.22926 0.23039 0.23342 0.23400 0.23888 0.24105 0.24622 0.24986 0.25119 0.25422 0.25761 0.26253 0.26475 0.26654 0.27109 0.27754 0.28177 0.28616 0.29020 0.29246 0.29604 0.30066 0.30186 0.30243 0.30924 0.32286 0.32438 0.33114 0.33716 0.33960 0.34342 0.34436 0.34858 0.35923 0.36319 0.36970 0.37462 0.37900 0.38247 0.38914 0.39685 0.40174 0.40824 0.41053 0.41969 0.42850 0.43832 0.43972 0.45070 0.45269 0.45762 0.46547 0.46955 0.47740 0.48507 0.49307 0.50038 0.50250 0.51005 0.52291 0.52757 0.53337 0.54132 0.54187 0.54541 0.55589 0.55809 0.56380 0.56941 0.57771 0.57813 0.58792 0.59532 0.59869 0.60258 0.61476 0.61609 0.62095 0.62748 0.63275 0.63750 0.64277 0.64790 0.65251 0.66297 0.66484 0.66894 0.67666 0.67813 0.68224 0.68991 0.69246 0.69799 0.70352 0.70793 0.70976 0.71554 0.71720 0.72295 0.73537 0.73660 0.74195 0.74643 0.74822 0.75384 0.75979 0.76411 0.76964 0.77333 0.78258 0.78624 0.79643 0.80423 0.80960 0.81516 0.82446 0.82866 0.83899 0.84127 0.84738 0.86573 0.87913 0.89304 0.90001 0.90711 0.91627 0.92465 0.93345 0.94193 0.94940 0.95436 0.97177 0.98228 0.99378 0.99779 1.00993 1.01556 1.02724 1.03575 1.03909 1.04546 1.05128 1.06208 1.06418 1.07763 1.08115 1.09329 1.09627 1.11737 1.12550 1.13322 1.14234 1.15409 1.16700 1.18653 1.19991 1.20387 1.21454 1.23766 1.24155 1.25365 1.27421 1.27668 1.29978 1.30240 1.32066 1.32388 1.33796 1.35475 1.36481 1.38117 1.38589 1.39495 1.40580 1.42511 1.43675 1.45409 1.45857 1.46882 1.48854 1.49310 1.49455 1.50078 1.50732 1.51706 1.53383 1.53826 1.54652 1.55186 1.55657 1.56439 1.56915 1.57633 1.58645 1.59686 1.59827 1.60506 1.61605 1.61934 1.62470 1.62844 1.63764 1.64803 1.65740 1.66038 1.66351 1.67292 1.67614 1.68808 1.69328 1.70150 1.70613 1.70802 1.71200 1.72564 1.73367 1.74059 1.74327 1.76360 1.76478 1.77174 1.79032 1.79435 1.80198 1.80691 1.81489 1.82601 1.82955 1.83845 1.84992 1.86230 1.86669 1.87294 1.88026 1.88858 1.91498 1.93654 1.94412 1.94555 1.94904 1.96477 1.96509 1.97757 1.99022 2.00038 2.00728 2.00992 2.02976 2.03933 2.05462 2.05912 2.07404 2.08273 2.08366 2.09919 2.10140 2.11973 2.13684 2.14842 2.16989 2.18639 2.19296 2.20105 2.21886 2.24344 2.24750 2.27698 2.29024 2.29948 2.30722 2.32787 2.33310 2.34095 2.34878 2.36067 2.36835 2.38512 2.40124 2.41274 2.42803 2.44025 2.44870 2.45848 2.47195 2.47899 2.48118 2.48948 2.50750 2.51178 2.52114 2.52604 2.53157 2.53462 2.55103 2.56222 2.56956 2.58381 2.59635 2.60770 2.60982 2.61923 2.62034 2.63772 2.65252 2.65872 2.66163 2.67425 2.67818 2.69502 2.69749 2.70917 2.71398 2.73329 2.73751 2.75070 2.75942 2.76636 2.77064 2.79494 2.79707 2.81186 2.82218 2.82921 2.84225 2.84944 2.86279 2.86859 2.87759 2.88153 2.89771 2.92165 2.92337 2.93938 2.94157 2.95443 2.95739 2.97194 2.98494 2.99809 3.00839 3.02711 3.04581 3.05058 3.10604 3.12483 3.13146 3.16746 3.20271 3.20842 3.21472 3.23133 3.25107 3.25842 3.26855 3.31206 3.32089 3.35982 3.37517 3.38452 3.39408 3.43158 3.48538 3.52365 3.54459 3.55691 3.62471 3.63948 3.71761 3.73712 3.77822 3.80155 3.80268 3.81164 3.82120 3.82328 3.83225 3.84192 3.85609 3.88410 3.91593 3.99127 4.01341 4.03801 4.05289 4.09248 4.16180 4.16976 4.17061 4.17283 4.23987 4.27501 4.28941 4.48549 4.84727 4.88813 5.00465 5.13422 5.18654 5.26019 5.42710 5.71523 5.80154 9.80318 23.61939 23.77967 23.81612 23.85831 23.87196 23.91535 23.95173 23.95778 23.96903 23.97958 23.98399 24.00569 24.05886 24.09511 24.18570 24.22277 25.95688 26.10025 26.55094 35.60228 49.95773 50.04535 215.80257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.149596 -0.049760 -0.254725 0.345779 0.231343 -0.049784 -0.373833 0.313482 -0.365911 0.178598 -0.608300 -0.519072 -0.046746 0.050177 -0.748678 -0.089755 -0.471096 -0.495755 -0.167601 -0.581687 0.188145 0.182748 0.192981 0.141560 0.153544 0.162399 0.192791 0.158566 0.171322 0.149080 0.139727 0.150967 0.235254 0.239709 0.128816 0.136824 0.126334 0.129369 0.129135 0.157645 0.141697 0.145119 -0.00000 1.50356045e+00 8.15622827e-01 6.31434328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8217 2.0731 1.6049 4.6345 -134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579 -4.0785 -0.9172 4.9957 -1.1164 -4.6129 -7.4579 46.6948 27.9113 -1.5180 4.2008 10.6428 7.6215 3.3260 -15.0628 -3.0650 24.3322 -3544.2067 -2997.0399 -1351.4819 -23.6641 -19.5041 9.9307 -90.4996 -18.7438 22.9216 -1092.1231 -817.8588 -763.5774 -40.1237 -21.8817 -34.1335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1288.64319 6.142E-9 3.981E-6 -1.1892738,4.702354,-3.5130802,-1.7556042,-2.8000749,5.1055609 C01 [X(C16H22Cl1N1O2)] 0.2428166 -0.9786796 1.5191676 0.000008582 0.000001830 -0.000002594 -0.000006451 -0.000000565 0.000001149 -0.000004441 0.000006257 -0.000005160 -0.000010142 0.000009531 0.000002942 0.000004711 0.000001526 -0.000006525 -0.000006799 0.000007239 -0.000000273 0.000003430 0.000001844 0.000001718 0.000000789 0.000003401 -0.000000612 0.000008919 -0.000002352 0.000006072 0.000012555 -0.000017661 0.000004405 0.000006672 -0.000002928 0.000000872 -0.000002642 -0.000000737 -0.000005066 -0.000002558 -0.000000103 -0.000002136 -0.000001023 -0.000001895 -0.000000521 -0.000011730 -0.000006079 0.000007979 0.000001997 0.000004541 0.000004193 -0.000000943 -0.000000329 0.000000215 -0.000000781 0.000000487 0.000000373 0.000001030 -0.000000989 -0.000000126 -0.000001134 0.000004853 -0.000011907 -0.000000910 -0.000000376 -0.000002554 0.000007812 -0.000003174 -0.000001744 -0.000000203 -0.000000895 0.000002756 -0.000003686 -0.000000280 -0.000002701 -0.000003319 -0.000000783 0.000000443 -0.000000044 0.000000613 0.000003592 -0.000001594 0.000000971 0.000000017 -0.000000517 0.000000033 0.000000268 0.000001494 -0.000000231 0.000001192 0.000001701 0.000001891 -0.000000548 0.000000596 -0.000001280 0.000000491 -0.000000148 -0.000000003 0.000000291 -0.000000333 0.000001088 -0.000001520 0.000003906 0.000002500 -0.000000663 -0.000000940 -0.000002825 0.000003227 -0.000001458 -0.000001194 0.000000369 -0.000000984 0.000000496 0.000000207 -0.000000745 -0.000000416 -0.000000509 -0.000000710 -0.000000503 -0.000000912 -0.000001162 -0.000000227 0.000002349 0.000000332 -0.000001224 0.000001257 0.000000874 -0.000002049 -0.000000308 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.518,2.8102,-2.0386;-2.8471,-1.1767,.4065;-1.5019,1.4651,-2.5309;-.5923,.3031,-.8035;.0504,.2371,.4818;-1.1383,-.9448,-1.362;-.4482,.8968,1.548;1.2452,-.6509,.5097;-2.6075,-1.1655,-.9932;-.7953,1.4473,-1.534;-1.76,1.6351,1.5201;.2813,1.0057,2.8636;1.4028,-1.6205,1.5102;2.2056,-.5807,-.5096;-.0512,2.7144,-1.1197;-2.393,-2.34,1.0881;2.5028,-2.4749,1.5108;3.3068,-1.4319,-.5076;3.4615,-2.3808,.5033;-2.6172,-2.1272,2.5738;-.5116,-1.7636,-1.0079;-1.057,-.9018,-2.4493;-3.2031,-.3451,-1.3948;-2.9541,-2.1021,-1.4568;-2.3257,1.4012,2.4277;-1.6034,2.7214,1.5235;-2.3794,1.3654,.6684;-.2346,.4355,3.6451;1.3137,.6638,2.8151;.2804,2.0507,3.1942;.6485,-1.7132,2.2826;2.0894,.1508,-1.2994;-.645,3.5702,-1.4267;.2103,2.7677,-.0702;-1.327,-2.5161,.8937;-2.9464,-3.2209,.7281;2.6048,-3.2205,2.2915;4.0455,-1.3545,-1.2975;4.3172,-3.0464,.5007;-3.6735,-1.9406,2.7795;-2.0425,-1.2646,2.9194;-2.3006,-3.0076,3.1395; Gaussian 16 GINC-GARGANTA ALCAMI Optimization pethoxamid CONF89 gas EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.518,2.8102,-2.0386;-2.8471,-1.1767,.4065;-1.5019,1.4651,-2.5309;-.5923,.3031,-.8035;.0504,.2371,.4818;-1.1383,-.9448,-1.362;-.4482,.8968,1.548;1.2452,-.6509,.5097;-2.6075,-1.1655,-.9932;-.7953,1.4473,-1.534;-1.76,1.6351,1.5201;.2813,1.0057,2.8636;1.4028,-1.6205,1.5102;2.2056,-.5807,-.5096;-.0512,2.7144,-1.1197;-2.393,-2.34,1.0881;2.5028,-2.4749,1.5108;3.3068,-1.4319,-.5076;3.4615,-2.3808,.5033;-2.6172,-2.1272,2.5738;-.5116,-1.7636,-1.0079;-1.057,-.9018,-2.4493;-3.2031,-.3451,-1.3948;-2.9541,-2.1021,-1.4568;-2.3257,1.4012,2.4277;-1.6034,2.7214,1.5235;-2.3794,1.3654,.6684;-.2346,.4355,3.6451;1.3137,.6638,2.8151;.2804,2.0507,3.1942;.6485,-1.7132,2.2826;2.0894,.1508,-1.2994;-.645,3.5702,-1.4267;.2103,2.7677,-.0702;-1.327,-2.5161,.8937;-2.9464,-3.2209,.7281;2.6048,-3.2205,2.2915;4.0455,-1.3545,-1.2975;4.3172,-3.0464,.5007;-3.6735,-1.9406,2.7795;-2.0425,-1.2646,2.9194;-2.3006,-3.0076,3.1395; Optimization pethoxamid CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.821 1.42 1.4227 1.222 1.4386 1.4721 1.3727 1.3493 1.4889 1.5308 1.0903 1.0912 1.5056 1.5082 1.4022 1.4022 1.0905 1.1011 1.5267 1.0947 1.0975 1.0871 1.0964 1.0886 1.096 1.3928 1.0836 1.3918 1.0828 1.086 1.0829 1.5175 1.0978 1.1008 1.394 1.0844 1.3951 1.0843 1.0841 1.0922 1.0926 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 115.1356 117.7601 125.4396 116.7331 121.23 113.7423 124.9832 112.7538 107.4711 108.4823 111.4196 108.498 108.0798 123.1655 123.0806 113.7178 121.0609 120.412 118.4433 113.6133 106.0669 110.8077 109.0865 108.8638 108.2378 122.1271 119.4174 118.3771 109.2735 111.1606 112.9095 106.4193 107.5871 109.2234 110.8879 113.4046 109.3645 108.3412 106.2869 108.2786 120.8822 119.3117 119.7992 120.6836 119.3699 119.9443 109.0681 106.6803 106.164 108.1063 114.9395 111.5457 107.8915 110.8764 109.7022 109.8347 110.983 107.571 120.0949 119.7665 120.1351 120.3125 119.6265 120.061 119.5644 120.207 120.2266 110.5659 110.0409 110.5423 108.3122 108.6666 108.6522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 39 -72.9484 167.2306 49.9818 175.04 54.7268 -63.9432 -116.338 61.3522 60.5724 -121.7373 91.8819 -31.2916 -147.9229 -85.3 151.5266 34.8952 -170.0044 13.2368 6.9345 -169.8243 5.892 -171.7827 -171.5273 10.7979 -130.7383 45.8822 46.8511 -136.5285 -57.0497 61.0423 178.9591 63.8975 -178.0105 -60.0937 -177.2358 -59.1438 58.773 135.2323 -107.6093 15.5438 -46.8957 70.2627 -166.5842 -111.6021 10.551 131.5066 70.5238 -167.323 -46.3675 178.1399 -0.9051 1.4545 -177.5905 -178.3237 2.2186 -1.616 178.9263 -84.7977 30.8309 156.152 92.0513 -152.3201 -26.9991 -0.4731 -179.7897 178.5673 -0.7493 0.8013 -179.239 -179.7441 0.2156 58.4582 -61.1505 178.8332 179.4239 59.8152 -60.2011 -61.7562 178.6351 58.6188 -0.3763 -179.8601 178.9378 -0.546 0.2133 179.697 -179.7463 -0.2626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00235 0.00248 0.00259 0.00447 0.00508 0.00616 0.00679 0.00884 0.01309 0.01615 0.01626 0.01796 0.01800 0.02067 0.02302 0.02433 0.02567 0.02622 0.02817 0.02868 0.03075 0.03345 0.04251 0.04426 0.04469 0.04682 0.04797 0.05014 0.05207 0.05518 0.05602 0.05710 0.05836 0.05998 0.06333 0.06630 0.07794 0.08272 0.09524 0.09937 0.10328 0.11020 0.11637 0.11987 0.12029 0.12152 0.12177 0.12269 0.12300 0.12321 0.12624 0.12802 0.13352 0.13421 0.13673 0.14442 0.14687 0.14842 0.15461 0.16488 0.17121 0.18511 0.19090 0.19322 0.19435 0.19882 0.20407 0.20921 0.21591 0.22541 0.23112 0.23642 0.24532 0.25145 0.26130 0.26674 0.27395 0.28466 0.29851 0.30104 0.30660 0.31166 0.31381 0.32031 0.32068 0.32328 0.32390 0.32766 0.33485 0.33506 0.33522 0.33602 0.33782 0.33922 0.34271 0.34559 0.34647 0.34999 0.35118 0.35386 0.35506 0.35597 0.35682 0.35808 0.35896 0.36440 0.38627 0.40380 0.41017 0.41851 0.43750 0.44740 0.45923 0.46246 0.50235 0.51246 0.56046 0.62493 0.79726 Angle between quadratic step and forces= 75.36 degrees. 1 2 0.00041129 0.00000016 0.00000014 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 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44114 2.68350 2.68848 2.30929 2.71847 2.78196 2.59400 2.54981 2.81358 2.89274 2.06030 2.06210 2.84517 2.85010 2.64969 2.64985 2.06070 2.08083 2.88499 2.06866 2.07404 2.05429 2.07194 2.05714 2.07117 2.63207 2.04762 2.63013 2.04627 2.05228 2.04633 2.86774 2.07448 2.08030 2.63425 2.04913 2.63630 2.04895 2.04866 2.06402 2.06469 2.06621 2.00950 2.05530 2.18933 2.03738 2.11586 1.98518 2.18137 1.96793 1.87572 1.89337 1.94464 1.89365 1.88635 2.14964 2.14816 1.98475 2.11291 2.10159 2.06723 1.98293 1.85122 1.93396 1.90392 1.90003 1.88911 2.13152 2.08423 2.06607 1.90718 1.94012 1.97064 1.85737 1.87775 1.90631 1.93536 1.97928 1.90877 1.89091 1.85506 1.88982 2.10979 2.08238 2.09089 2.10633 2.08340 2.09342 1.90360 1.86192 1.85291 1.88681 2.00607 1.94684 1.88306 1.93516 1.91467 1.91698 1.93702 1.87747 2.09605 2.09032 2.09675 2.09985 2.08788 2.09546 2.08679 2.09801 2.09835 1.92974 1.92058 1.92933 1.89040 1.89659 1.89634 -1.27319 2.91873 0.87235 3.05502 0.95516 -1.11602 -2.03048 1.07080 1.05719 -2.12472 1.60364 -0.54614 -2.58174 -1.48877 2.64464 0.60904 -2.96714 0.23103 0.12103 -2.96399 0.10283 -2.99817 -2.99372 0.18846 -2.28181 0.80080 0.81771 -2.38287 -0.99570 1.06539 3.12343 1.11522 -3.10687 -1.04883 -3.09335 -1.03225 1.02578 2.36025 -1.87814 0.27129 -0.81848 1.22631 -2.90744 -1.94782 0.18415 2.29522 1.23087 -2.92034 -0.80927 3.10913 -0.01580 0.02538 -3.09954 -3.11234 0.03872 -0.02820 3.12285 -1.48000 0.53810 2.72537 1.60660 -2.65849 -0.47122 -0.00826 -3.13792 3.11659 -0.01308 0.01399 -3.12831 -3.13713 0.00376 1.02029 -1.06728 3.12123 3.13154 1.04397 -1.05071 -1.07785 3.11777 1.02309 -0.00657 -3.13915 3.12305 -0.00953 0.00372 3.13630 -3.13716 -0.00458 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8676,.0843,.2276;2.0722,-2.0965,-.7159;-2.0571,-2.2785,-1.2925;-.5539,-.7513,-.5376;.0119,.0639,.5039;.206,-.8872,-1.7912;.3682,-.467,1.6921;.2022,1.4881,.1138;1.1412,-2.0991,-1.7882;-1.7212,-1.4672,-.4425;.3284,-1.9444,1.9793;.795,.3691,2.8725;1.4236,2.141,.3325;-.8191,2.1856,-.547;-2.6558,-1.1788,.7297;3.1282,-1.1506,-.8349;1.6101,3.4617,-.0687;-.6345,3.5064,-.9451;.5795,4.1509,-.7059;3.9459,-1.2017,.4425;.7577,.041,-1.9418;-.5016,-.998,-2.6144;.5483,-3.0068,-1.6708;1.6611,-2.15,-2.7575;1.2489,-2.2374,2.4942;-.4987,-2.1944,2.6561;.2491,-2.5485,1.079;1.8599,.2242,3.0896;.6151,1.434,2.7357;.2517,.0407,3.7659;2.2356,1.6025,.8065;-1.7624,1.6899,-.7394;-3.2183,-2.083,.9432;-2.1695,-.794,1.6174;2.7314,-.1378,-.9828;3.749,-1.3955,-1.7104;2.5633,3.9481,.1064;-1.4402,4.0335,-1.4439;.7234,5.1781,-1.021;4.3385,-2.2076,.6068;3.3215,-.9329,1.2978;4.7852,-.5029,.389; 0.3324498 0.2927482 0.2105785 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= 580 RedAO= T EigKep= 1.13D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 6.09D-07 NBFU= 577 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= 597 597 597 597 597 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.64318995959 -1288.64318996 1 1.283916848028e+03 -6.637247345858e+03 2.256785607948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889171 LenY= 11323528571 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12986 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 860000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.63% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.93D-14 1.00D-09 XBig12= 2.33D+02 6.03D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.93D-14 1.00D-09 XBig12= 4.87D+01 1.48D+00. 126 vectors produced by pass 2 Test12= 3.93D-14 1.00D-09 XBig12= 4.21D-01 6.59D-02. 126 vectors produced by pass 3 Test12= 3.93D-14 1.00D-09 XBig12= 1.62D-03 2.92D-03. 126 vectors produced by pass 4 Test12= 3.93D-14 1.00D-09 XBig12= 4.43D-06 1.91D-04. 109 vectors produced by pass 5 Test12= 3.93D-14 1.00D-09 XBig12= 7.88D-09 8.88D-06. 28 vectors produced by pass 6 Test12= 3.93D-14 1.00D-09 XBig12= 8.95D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 3.93D-14 1.00D-09 XBig12= 9.36D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.47D-15 Solved reduced A of dimension 770 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.257 6.668 235.859 14.584 -16.953 193.443 326.694 12.947 348.440 36.598 -32.758 301.659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37457.400S 2024-09-17T16:49:49.000 -101.54736 -19.12950 -19.10000 -14.35910 -10.28696 -10.24065 -10.22355 -10.22195 -10.22186 -10.21052 -10.19919 -10.19709 -10.18788 -10.18725 -10.18649 -10.18540 -10.18326 -10.17827 -10.17340 -10.16963 -9.46164 -7.22649 -7.21638 -7.21603 -1.05601 -1.04159 -0.95601 -0.87218 -0.86009 -0.82732 -0.78269 -0.77298 -0.76024 -0.74860 -0.71293 -0.70577 -0.69325 -0.65184 -0.62423 -0.61440 -0.61014 -0.58787 -0.54485 -0.52935 -0.51346 -0.49841 -0.49405 -0.48943 -0.47720 -0.46932 -0.46400 -0.45868 -0.44788 -0.44315 -0.43996 -0.43413 -0.43164 -0.42429 -0.41107 -0.40401 -0.39963 -0.39610 -0.39000 -0.38291 -0.38257 -0.37154 -0.36823 -0.36078 -0.35792 -0.35399 -0.32564 -0.31661 -0.30654 -0.30048 -0.28109 -0.26787 -0.26618 -0.26314 -0.23170 -0.04614 -0.03758 -0.02503 -0.00902 0.00085 0.00741 0.00765 0.01224 0.02240 0.02281 0.02761 0.03310 0.03330 0.04191 0.04672 0.04802 0.05234 0.05823 0.05992 0.06253 0.06898 0.06955 0.07300 0.07895 0.08243 0.08360 0.08716 0.09149 0.09444 0.09572 0.10144 0.10235 0.10801 0.11065 0.11326 0.11785 0.11982 0.12378 0.12684 0.13094 0.13286 0.13990 0.14226 0.14431 0.15144 0.15271 0.15584 0.15809 0.15918 0.16413 0.16754 0.17091 0.17547 0.18049 0.18321 0.18489 0.18709 0.18795 0.19158 0.19343 0.19746 0.19835 0.20050 0.20304 0.20441 0.20820 0.21134 0.21424 0.21727 0.21937 0.22334 0.22619 0.22926 0.23039 0.23342 0.23400 0.23888 0.24105 0.24622 0.24986 0.25119 0.25422 0.25761 0.26253 0.26475 0.26654 0.27109 0.27754 0.28177 0.28616 0.29020 0.29246 0.29604 0.30066 0.30186 0.30243 0.30924 0.32286 0.32438 0.33114 0.33716 0.33960 0.34342 0.34436 0.34858 0.35923 0.36319 0.36970 0.37462 0.37900 0.38247 0.38914 0.39685 0.40174 0.40824 0.41052 0.41969 0.42850 0.43832 0.43972 0.45070 0.45269 0.45762 0.46547 0.46955 0.47740 0.48507 0.49307 0.50038 0.50250 0.51005 0.52291 0.52757 0.53337 0.54132 0.54187 0.54541 0.55589 0.55809 0.56380 0.56941 0.57771 0.57813 0.58792 0.59532 0.59869 0.60258 0.61476 0.61609 0.62095 0.62748 0.63275 0.63750 0.64277 0.64790 0.65251 0.66297 0.66484 0.66894 0.67666 0.67813 0.68224 0.68991 0.69246 0.69799 0.70352 0.70793 0.70976 0.71554 0.71720 0.72295 0.73537 0.73660 0.74195 0.74643 0.74822 0.75384 0.75979 0.76411 0.76964 0.77333 0.78258 0.78624 0.79643 0.80423 0.80960 0.81516 0.82446 0.82866 0.83899 0.84127 0.84738 0.86573 0.87913 0.89304 0.90001 0.90711 0.91627 0.92465 0.93345 0.94193 0.94940 0.95436 0.97177 0.98228 0.99378 0.99779 1.00993 1.01556 1.02724 1.03575 1.03909 1.04546 1.05128 1.06208 1.06418 1.07763 1.08115 1.09329 1.09627 1.11737 1.12550 1.13322 1.14234 1.15409 1.16700 1.18653 1.19991 1.20387 1.21454 1.23766 1.24155 1.25365 1.27421 1.27668 1.29978 1.30240 1.32066 1.32388 1.33796 1.35475 1.36481 1.38117 1.38589 1.39495 1.40580 1.42511 1.43675 1.45409 1.45857 1.46882 1.48854 1.49310 1.49455 1.50078 1.50732 1.51706 1.53383 1.53826 1.54652 1.55186 1.55657 1.56439 1.56915 1.57633 1.58645 1.59686 1.59827 1.60506 1.61605 1.61934 1.62470 1.62844 1.63764 1.64803 1.65740 1.66038 1.66351 1.67292 1.67614 1.68808 1.69328 1.70150 1.70613 1.70802 1.71200 1.72564 1.73367 1.74059 1.74327 1.76360 1.76478 1.77174 1.79032 1.79435 1.80198 1.80691 1.81489 1.82601 1.82955 1.83845 1.84992 1.86230 1.86669 1.87294 1.88026 1.88858 1.91498 1.93654 1.94412 1.94555 1.94904 1.96477 1.96509 1.97757 1.99022 2.00038 2.00728 2.00992 2.02976 2.03933 2.05462 2.05912 2.07404 2.08273 2.08366 2.09919 2.10140 2.11973 2.13684 2.14842 2.16989 2.18639 2.19296 2.20105 2.21886 2.24344 2.24750 2.27698 2.29024 2.29948 2.30722 2.32787 2.33310 2.34095 2.34878 2.36067 2.36835 2.38512 2.40124 2.41274 2.42803 2.44025 2.44870 2.45848 2.47195 2.47899 2.48118 2.48948 2.50750 2.51178 2.52114 2.52604 2.53157 2.53462 2.55103 2.56222 2.56956 2.58381 2.59635 2.60770 2.60982 2.61923 2.62034 2.63772 2.65252 2.65872 2.66163 2.67425 2.67818 2.69502 2.69749 2.70917 2.71398 2.73329 2.73751 2.75070 2.75942 2.76636 2.77064 2.79494 2.79707 2.81186 2.82218 2.82921 2.84225 2.84944 2.86279 2.86859 2.87759 2.88153 2.89771 2.92165 2.92337 2.93938 2.94157 2.95443 2.95739 2.97194 2.98494 2.99809 3.00839 3.02711 3.04581 3.05058 3.10604 3.12483 3.13146 3.16746 3.20271 3.20842 3.21472 3.23133 3.25107 3.25842 3.26855 3.31206 3.32089 3.35982 3.37517 3.38452 3.39408 3.43158 3.48538 3.52365 3.54459 3.55691 3.62471 3.63948 3.71761 3.73712 3.77822 3.80155 3.80268 3.81164 3.82120 3.82328 3.83225 3.84192 3.85609 3.88410 3.91593 3.99127 4.01341 4.03801 4.05289 4.09248 4.16180 4.16976 4.17061 4.17283 4.23987 4.27501 4.28941 4.48549 4.84727 4.88813 5.00465 5.13422 5.18654 5.26019 5.42710 5.71523 5.80154 9.80318 23.61939 23.77967 23.81612 23.85831 23.87196 23.91535 23.95173 23.95778 23.96903 23.97958 23.98399 24.00569 24.05886 24.09511 24.18570 24.22277 25.95688 26.10025 26.55094 35.60228 49.95773 50.04535 215.80257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.149596 -0.049760 -0.254726 0.345779 0.231343 -0.049785 -0.373833 0.313482 -0.365911 0.178598 -0.608300 -0.519072 -0.046746 0.050177 -0.748678 -0.089755 -0.471096 -0.495755 -0.167601 -0.581687 0.188145 0.182748 0.192981 0.141560 0.153544 0.162399 0.192791 0.158566 0.171322 0.149080 0.139727 0.150967 0.235254 0.239709 0.128816 0.136824 0.126334 0.129369 0.129135 0.157645 0.141697 0.145118 -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 C C C C C C C C C C C C C C C C 0.149596 -0.049760 -0.254726 0.345779 0.231343 0.321109 -0.373833 0.313482 -0.031370 0.178598 -0.099566 -0.040104 0.092980 0.201144 -0.273716 0.175885 -0.344762 -0.366385 -0.038466 -0.137226 0.00000 1.50356122e+00 8.15623637e-01 6.31435372e-01 2.23256571e+02 6.66847161e+00 2.35859090e+02 1.45842519e+01 -1.69526243e+01 1.93443429e+02 -7.0964 -4.7060 -2.3074 -0.0021 -0.0019 0.0015 23.4256 32.0174 49.9927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3689 32.0008 49.9904 57.5022 65.4842 66.1472 87.6661 91.9422 109.0131 134.3459 149.3458 150.4768 171.5027 195.3119 213.4435 216.9623 258.2635 266.7346 288.3194 305.0588 322.0091 368.1353 401.5258 412.1113 422.1630 429.1798 439.8379 470.6690 492.5181 538.6772 567.3041 604.2076 632.1008 665.6609 685.4610 707.7203 717.5387 780.3218 795.5181 822.2755 832.9302 855.4700 866.3040 898.9624 906.4771 935.5857 946.1264 959.5171 980.5275 989.8142 997.0543 1010.7801 1016.4335 1022.9135 1043.1452 1054.7852 1087.0678 1100.4332 1102.8940 1113.6445 1131.0339 1145.2354 1178.5232 1188.2818 1191.3235 1215.2749 1216.6427 1227.4884 1282.7505 1294.0054 1300.5426 1314.1317 1321.6518 1332.6516 1359.7277 1388.1474 1394.9912 1402.8833 1412.6772 1422.1056 1424.9314 1437.9700 1466.8893 1472.0504 1474.9622 1481.1379 1481.6961 1484.9950 1494.4434 1497.2130 1498.8911 1503.5300 1525.2951 1526.0962 1614.1884 1640.8314 1688.5868 1713.5575 2962.6336 2969.8169 3002.5455 3008.4365 3009.4953 3032.1689 3045.7783 3054.5673 3069.3704 3100.1107 3100.4205 3106.4630 3119.9351 3125.7438 3128.9483 3151.1036 3159.9207 3169.3410 3180.2352 3188.3650 3199.1930 3203.1846 4.2576 6.0121 3.5342 5.1412 3.6734 5.5553 3.0117 4.3817 2.6549 2.9448 3.1211 2.8556 3.2987 1.2617 3.2052 1.6838 1.3219 2.7433 3.1501 2.4417 3.8824 3.1325 3.0037 3.2729 2.9080 2.8811 2.8355 2.6810 3.5262 2.9972 3.1651 5.6880 6.3126 6.2757 4.5767 4.4277 1.7035 2.2670 6.2678 2.0468 1.2067 3.0161 1.2499 2.7895 2.8922 2.2785 1.5136 1.8248 1.3876 1.2972 1.3604 1.2956 6.0275 2.8683 2.9925 2.2020 1.9157 1.6947 1.8697 1.7143 4.5051 1.8215 1.5564 1.3891 1.1291 1.3054 2.3138 3.5264 1.6718 1.8572 1.2415 1.1266 2.8091 2.2946 1.4601 1.2736 1.5507 1.2667 1.2818 1.5593 1.4433 1.3523 1.1070 1.6142 1.2696 1.0630 1.0881 1.0533 1.0957 1.0877 1.0575 1.0495 1.3555 1.5518 5.1992 5.3330 6.9057 10.0386 1.0655 1.0711 1.0472 1.0466 1.0923 1.0347 1.0987 1.0915 1.0596 1.0980 1.0984 1.1029 1.1030 1.0584 1.0961 1.0942 1.0855 1.0887 1.0923 1.0963 1.0936 1.1097 0.0014 0.0036 0.0052 0.0100 0.0093 0.0143 0.0136 0.0218 0.0186 0.0313 0.0410 0.0381 0.0572 0.0284 0.0860 0.0467 0.0519 0.1150 0.1543 0.1339 0.2372 0.2501 0.2853 0.3275 0.3054 0.3127 0.3232 0.3499 0.5040 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.518,2.8102,-2.0386;-2.8471,-1.1767,.4065;-1.5019,1.4651,-2.5309;-.5923,.3031,-.8035;.0504,.2371,.4818;-1.1383,-.9448,-1.362;-.4482,.8968,1.548;1.2452,-.6509,.5097;-2.6075,-1.1655,-.9932;-.7953,1.4473,-1.534;-1.76,1.6351,1.5201;.2813,1.0057,2.8636;1.4028,-1.6205,1.5102;2.2056,-.5807,-.5096;-.0512,2.7144,-1.1197;-2.393,-2.34,1.0881;2.5028,-2.4749,1.5108;3.3068,-1.4319,-.5076;3.4615,-2.3808,.5033;-2.6172,-2.1272,2.5738;-.5116,-1.7636,-1.0079;-1.057,-.9018,-2.4493;-3.2031,-.3451,-1.3948;-2.9541,-2.1021,-1.4568;-2.3257,1.4012,2.4277;-1.6034,2.7214,1.5235;-2.3794,1.3654,.6684;-.2346,.4355,3.6451;1.3137,.6638,2.8151;.2804,2.0507,3.1942;.6485,-1.7132,2.2826;2.0894,.1508,-1.2994;-.645,3.5702,-1.4267;.2103,2.7677,-.0702;-1.327,-2.5161,.8937;-2.9464,-3.2209,.7281;2.6048,-3.2205,2.2915;4.0455,-1.3545,-1.2975;4.3172,-3.0464,.5007;-3.6735,-1.9406,2.7795;-2.0425,-1.2646,2.9194;-2.3006,-3.0076,3.1395; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.518,2.8102,-2.0386;-2.8471,-1.1767,.4065;-1.5019,1.4651,-2.5309;-.5923,.3031,-.8035;.0504,.2371,.4818;-1.1383,-.9448,-1.362;-.4482,.8968,1.548;1.2452,-.6509,.5097;-2.6075,-1.1655,-.9932;-.7953,1.4473,-1.534;-1.76,1.6351,1.5201;.2813,1.0057,2.8636;1.4028,-1.6205,1.5102;2.2056,-.5807,-.5096;-.0512,2.7144,-1.1197;-2.393,-2.34,1.0881;2.5028,-2.4749,1.5108;3.3068,-1.4319,-.5076;3.4615,-2.3808,.5033;-2.6172,-2.1272,2.5738;-.5116,-1.7636,-1.0079;-1.057,-.9018,-2.4493;-3.2031,-.3451,-1.3948;-2.9541,-2.1021,-1.4568;-2.3257,1.4012,2.4277;-1.6034,2.7214,1.5235;-2.3794,1.3654,.6684;-.2346,.4355,3.6451;1.3137,.6638,2.8151;.2804,2.0507,3.1942;.6485,-1.7132,2.2826;2.0894,.1508,-1.2994;-.645,3.5702,-1.4267;.2103,2.7677,-.0702;-1.327,-2.5161,.8937;-2.9464,-3.2209,.7281;2.6048,-3.2205,2.2915;4.0455,-1.3545,-1.2975;4.3172,-3.0464,.5007;-3.6735,-1.9406,2.7795;-2.0425,-1.2646,2.9194;-2.3006,-3.0076,3.1395; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pethoxamid CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 580 A 580 913 600 79 79 1807.9562964602 42 42 42 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 -0.0545965379 0.000000 6.397477 0.000000 3.342308 4.173400 0.000000 3.502055 2.955994 2.271944 0.000000 3.889359 3.224939 3.604771 1.438554 0.000000 4.649022 2.470073 2.703015 1.472150 2.491877 0.000000 4.515585 3.370121 4.251021 2.429569 1.349299 3.512249 0.000000 4.306618 4.127284 4.611853 2.451718 1.488882 3.044773 2.518131 0.000000 5.823958 1.420047 3.241495 2.500740 3.347739 1.530774 3.920917 4.167353 0.000000 2.731869 3.855028 1.222021 1.372684 2.498742 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5.271827 2.157781 3.633272 5.450401 5.306741 2.877758 1.096424 3.386136 4.924308 5.284842 4.347388 4.529747 5.768359 5.609271 3.659431 5.153908 6.293326 5.900935 6.313872 2.605237 3.405944 3.784881 0.000000 5.311048 5.147995 6.095078 4.105766 2.687439 5.103740 2.182672 2.654830 5.764156 4.896652 3.473959 1.088589 2.632302 3.660354 4.642223 5.073945 3.600911 4.405143 4.384931 4.826995 4.882584 5.982111 6.256414 6.641918 3.733510 3.796305 4.328918 1.771534 0.000000 5.430527 5.288592 6.024685 4.449401 3.270936 5.634216 2.138261 3.928826 6.018152 4.886483 2.671866 1.096018 4.192033 4.934449 4.377207 5.555239 5.315372 5.915315 6.082637 5.122077 5.730078 6.508082 6.239665 7.024313 2.793080 2.605835 3.731488 1.754261 1.770506 0.000000 6.315806 4.003371 6.155932 3.889551 2.721021 4.131065 2.924795 2.151214 4.651008 5.161403 4.194468 2.804437 1.083554 3.391654 5.627428 3.327168 2.148046 3.864067 3.394792 3.304652 3.489319 5.094851 5.498120 5.207062 4.308874 5.031237 4.609909 2.693167 2.525152 3.890152 0.000000 2.818684 5.389026 4.017591 2.731423 2.708812 3.409145 3.886326 2.151324 4.887459 3.171328 4.997053 4.618464 3.391602 1.082837 3.344552 5.656438 3.868180 2.148075 3.397295 6.507115 3.242699 3.511400 5.316511 5.526099 5.911612 5.311620 5.031585 5.470827 4.218321 5.203290 4.287348 0.000000 2.372900 5.544644 2.526831 3.326465 3.903338 4.542332 4.004374 5.014008 5.144539 2.130895 3.697503 5.083462 6.305767 5.118392 1.086018 6.656542 7.421681 6.440758 7.483539 7.235591 5.351930 4.605914 4.676974 6.124427 4.731311 3.215981 3.501210 5.976473 5.502477 4.951636 6.583816 4.380114 0.000000 2.363569 5.013335 3.268571 2.693749 2.595074 4.155734 2.559776 3.618563 4.925657 2.213033 2.773786 3.422961 4.814164 3.922578 1.082872 5.848660 5.936333 5.236106 6.116097 6.240611 4.683319 4.553205 4.805744 5.970940 3.812826 2.414835 3.036149 4.409135 3.737510 3.342963 5.079972 3.448188 1.793269 0.000000 6.712739 2.083796 5.254370 3.371598 3.105906 2.755443 3.584454 3.200401 2.650282 4.678159 4.220467 4.343975 2.938287 4.265445 5.747910 1.097768 3.879368 4.960959 4.806244 2.153726 2.201594 3.722126 3.670170 2.888607 4.323852 5.282464 4.027918 4.180307 4.558169 5.360164 2.544806 4.857315 6.549218 5.586651 0.000000 7.997376 2.071686 5.887772 4.506136 4.582430 3.580182 4.885565 4.921572 2.702201 5.615715 5.061169 5.730846 4.699760 5.919891 6.857316 1.100845 5.555383 6.620387 6.466574 2.170536 3.326438 4.363850 3.583643 2.454664 4.963638 6.143861 4.621577 5.406608 6.131478 6.654580 4.196732 6.390432 7.487186 6.816511 1.773866 0.000000 7.503359 6.120002 7.878830 5.675948 4.664228 5.704187 5.179393 3.409777 6.494647 6.927092 6.574521 4.856647 2.148359 3.869615 7.342569 5.215492 1.084354 3.395141 2.153313 5.342685 4.766584 6.423419 7.455786 6.797269 6.759369 7.321627 6.964721 4.822980 4.126669 5.831230 2.469691 4.952414 8.396494 6.868077 4.231916 5.767147 0.000000 4.927718 7.102384 6.343897 4.949878 4.654056 5.200380 5.775724 3.406307 6.662651 5.598196 7.112049 6.087247 3.864996 2.145868 5.776725 6.936554 3.394440 1.084259 2.153427 7.744375 4.584558 5.250417 7.319199 7.041252 7.878025 7.515449 7.248562 6.778879 5.333904 6.778419 4.948289 2.468316 6.802285 5.762657 5.917276 7.514810 4.294031 0.000000 6.970195 7.404903 7.962823 6.084703 5.383989 6.135886 6.273340 3.895634 7.329473 7.104356 7.738775 6.187975 3.397970 3.399861 7.409130 6.772752 2.153867 2.155053 1.084103 7.295758 5.219053 6.494911 8.212501 7.589212 8.223292 8.328746 8.020983 6.536803 5.305029 7.037800 4.290911 4.292572 8.492284 7.141211 5.682642 7.269215 2.483830 2.483965 0.000000 8.528526 2.626375 6.672031 5.231222 4.887665 4.956899 4.468829 5.568600 3.996295 6.194292 4.246590 4.932415 5.242337 6.872541 7.070604 2.158799 6.327821 7.732337 7.502208 1.092232 4.936967 5.938509 4.493540 4.300072 3.620549 5.253341 4.130572 4.268578 5.626425 5.633474 4.356404 7.363605 7.565284 6.735962 3.064923 2.525153 6.426013 8.749231 8.382546 0.000000 7.339114 2.640053 6.119611 4.291897 3.546426 4.387475 3.015684 4.122207 3.954379 5.361278 3.232057 3.249278 3.739336 5.502051 6.009268 2.152457 4.910061 6.355164 6.113751 1.092587 4.244577 5.470445 4.561191 4.547984 2.725537 4.246150 3.478134 2.585601 3.872217 4.057427 2.801504 6.072434 6.649597 5.502031 2.486313 3.073432 5.081135 7.406411 7.033578 1.771048 0.000000 8.674209 3.334764 7.266209 5.424621 4.808231 5.086239 4.605376 5.004350 4.535065 6.629881 4.946745 4.780163 4.277154 6.285894 7.479439 2.159374 5.099918 6.872279 6.367478 1.093389 4.685015 6.100503 5.335138 4.730091 4.466062 5.993351 5.023596 4.047115 5.162223 5.679058 3.332766 6.996602 8.176806 7.068382 2.496692 2.505529 4.982766 7.917946 7.124644 1.775648 1.775777 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8676,.0843,.2276;2.0722,-2.0965,-.7159;-2.0571,-2.2785,-1.2925;-.5539,-.7513,-.5376;.0119,.0639,.5039;.206,-.8872,-1.7912;.3682,-.467,1.6921;.2022,1.4881,.1138;1.1412,-2.0991,-1.7882;-1.7212,-1.4672,-.4425;.3284,-1.9444,1.9793;.795,.3691,2.8725;1.4236,2.141,.3325;-.8191,2.1856,-.547;-2.6558,-1.1788,.7297;3.1282,-1.1506,-.8349;1.6101,3.4617,-.0687;-.6345,3.5064,-.9451;.5795,4.1509,-.7059;3.9459,-1.2017,.4425;.7577,.041,-1.9418;-.5016,-.998,-2.6144;.5483,-3.0068,-1.6708;1.6611,-2.15,-2.7575;1.2489,-2.2374,2.4942;-.4987,-2.1944,2.6561;.2491,-2.5485,1.079;1.8599,.2242,3.0896;.6151,1.434,2.7357;.2517,.0407,3.7659;2.2356,1.6025,.8065;-1.7624,1.6899,-.7394;-3.2183,-2.083,.9432;-2.1695,-.794,1.6174;2.7314,-.1378,-.9828;3.749,-1.3955,-1.7104;2.5633,3.9481,.1064;-1.4402,4.0335,-1.4439;.7234,5.1781,-1.021;4.3385,-2.2076,.6068;3.3215,-.9329,1.2978;4.7852,-.5029,.389; 0.3324498 0.2927482 0.2105785 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= 580 RedAO= T EigKep= 1.13D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 6.09D-07 NBFU= 577 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= 597 597 597 597 597 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.64318995935 -1288.64318996 1 1.283916846350e+03 -6.637247345199e+03 2.256785608967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889171 LenY= 11323528571 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. PT246.600S 2024-09-17T16:50:20.000 -101.54736 -19.12950 -19.10000 -14.35910 -10.28696 -10.24065 -10.22355 -10.22195 -10.22186 -10.21052 -10.19919 -10.19709 -10.18788 -10.18725 -10.18649 -10.18540 -10.18326 -10.17827 -10.17340 -10.16964 -9.46164 -7.22649 -7.21638 -7.21603 -1.05601 -1.04159 -0.95601 -0.87218 -0.86009 -0.82732 -0.78269 -0.77298 -0.76024 -0.74860 -0.71293 -0.70577 -0.69325 -0.65184 -0.62423 -0.61440 -0.61014 -0.58787 -0.54485 -0.52935 -0.51346 -0.49841 -0.49405 -0.48943 -0.47720 -0.46932 -0.46400 -0.45868 -0.44788 -0.44315 -0.43996 -0.43413 -0.43164 -0.42429 -0.41107 -0.40401 -0.39963 -0.39610 -0.39000 -0.38291 -0.38257 -0.37154 -0.36823 -0.36078 -0.35792 -0.35399 -0.32564 -0.31661 -0.30654 -0.30048 -0.28109 -0.26787 -0.26618 -0.26314 -0.23170 -0.04614 -0.03758 -0.02503 -0.00902 0.00085 0.00741 0.00765 0.01224 0.02240 0.02281 0.02761 0.03310 0.03330 0.04191 0.04672 0.04802 0.05234 0.05823 0.05992 0.06253 0.06898 0.06955 0.07300 0.07895 0.08243 0.08360 0.08716 0.09149 0.09444 0.09572 0.10144 0.10235 0.10801 0.11065 0.11326 0.11785 0.11982 0.12378 0.12684 0.13094 0.13286 0.13990 0.14226 0.14431 0.15144 0.15271 0.15584 0.15809 0.15918 0.16413 0.16754 0.17091 0.17547 0.18049 0.18321 0.18489 0.18709 0.18795 0.19158 0.19343 0.19746 0.19835 0.20050 0.20304 0.20441 0.20820 0.21134 0.21424 0.21727 0.21937 0.22334 0.22619 0.22926 0.23039 0.23342 0.23400 0.23888 0.24105 0.24622 0.24986 0.25119 0.25422 0.25761 0.26253 0.26475 0.26654 0.27109 0.27754 0.28177 0.28616 0.29020 0.29246 0.29604 0.30066 0.30186 0.30243 0.30924 0.32286 0.32438 0.33114 0.33716 0.33960 0.34342 0.34436 0.34858 0.35923 0.36319 0.36970 0.37462 0.37900 0.38247 0.38914 0.39685 0.40174 0.40824 0.41053 0.41969 0.42850 0.43832 0.43972 0.45070 0.45269 0.45762 0.46547 0.46955 0.47740 0.48507 0.49307 0.50038 0.50250 0.51005 0.52291 0.52757 0.53337 0.54132 0.54187 0.54541 0.55589 0.55809 0.56380 0.56941 0.57771 0.57813 0.58792 0.59532 0.59869 0.60258 0.61476 0.61609 0.62095 0.62748 0.63275 0.63750 0.64277 0.64790 0.65251 0.66297 0.66484 0.66894 0.67666 0.67813 0.68224 0.68991 0.69246 0.69799 0.70352 0.70793 0.70976 0.71554 0.71720 0.72295 0.73537 0.73660 0.74195 0.74643 0.74822 0.75384 0.75979 0.76411 0.76964 0.77333 0.78258 0.78624 0.79643 0.80423 0.80960 0.81516 0.82446 0.82866 0.83899 0.84127 0.84738 0.86573 0.87913 0.89304 0.90001 0.90711 0.91627 0.92465 0.93345 0.94193 0.94940 0.95436 0.97177 0.98228 0.99378 0.99779 1.00993 1.01556 1.02724 1.03575 1.03909 1.04546 1.05128 1.06208 1.06418 1.07763 1.08115 1.09329 1.09627 1.11737 1.12550 1.13322 1.14234 1.15409 1.16700 1.18653 1.19991 1.20387 1.21454 1.23766 1.24155 1.25365 1.27421 1.27668 1.29978 1.30240 1.32066 1.32388 1.33796 1.35475 1.36481 1.38117 1.38589 1.39495 1.40580 1.42511 1.43675 1.45409 1.45857 1.46882 1.48854 1.49310 1.49455 1.50078 1.50732 1.51706 1.53383 1.53826 1.54652 1.55186 1.55657 1.56439 1.56915 1.57633 1.58645 1.59686 1.59827 1.60506 1.61605 1.61934 1.62470 1.62844 1.63764 1.64803 1.65740 1.66038 1.66351 1.67292 1.67614 1.68808 1.69328 1.70150 1.70613 1.70802 1.71200 1.72564 1.73367 1.74059 1.74327 1.76360 1.76478 1.77174 1.79032 1.79435 1.80198 1.80691 1.81489 1.82601 1.82955 1.83845 1.84992 1.86230 1.86669 1.87294 1.88026 1.88858 1.91498 1.93654 1.94412 1.94555 1.94904 1.96477 1.96509 1.97757 1.99022 2.00038 2.00728 2.00992 2.02976 2.03933 2.05462 2.05912 2.07404 2.08273 2.08366 2.09919 2.10140 2.11973 2.13684 2.14842 2.16989 2.18639 2.19296 2.20105 2.21886 2.24344 2.24750 2.27698 2.29024 2.29948 2.30722 2.32787 2.33310 2.34095 2.34878 2.36067 2.36835 2.38512 2.40124 2.41274 2.42803 2.44025 2.44870 2.45848 2.47195 2.47899 2.48118 2.48948 2.50750 2.51178 2.52114 2.52604 2.53157 2.53462 2.55103 2.56222 2.56956 2.58381 2.59635 2.60770 2.60982 2.61923 2.62034 2.63772 2.65252 2.65872 2.66163 2.67425 2.67818 2.69502 2.69749 2.70917 2.71398 2.73329 2.73751 2.75070 2.75942 2.76636 2.77064 2.79494 2.79707 2.81186 2.82218 2.82921 2.84225 2.84944 2.86279 2.86859 2.87759 2.88153 2.89771 2.92165 2.92337 2.93938 2.94157 2.95443 2.95739 2.97194 2.98494 2.99809 3.00839 3.02711 3.04581 3.05058 3.10604 3.12483 3.13146 3.16746 3.20271 3.20842 3.21472 3.23133 3.25107 3.25842 3.26855 3.31206 3.32089 3.35982 3.37517 3.38452 3.39408 3.43158 3.48538 3.52365 3.54459 3.55691 3.62471 3.63948 3.71761 3.73712 3.77822 3.80155 3.80268 3.81164 3.82120 3.82328 3.83225 3.84192 3.85609 3.88410 3.91593 3.99127 4.01341 4.03801 4.05289 4.09248 4.16180 4.16976 4.17061 4.17283 4.23987 4.27501 4.28941 4.48549 4.84727 4.88813 5.00465 5.13422 5.18654 5.26019 5.42710 5.71523 5.80154 9.80318 23.61939 23.77967 23.81612 23.85831 23.87196 23.91535 23.95173 23.95778 23.96903 23.97958 23.98399 24.00569 24.05886 24.09511 24.18570 24.22277 25.95688 26.10025 26.55094 35.60228 49.95773 50.04535 215.80257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.149596 -0.049760 -0.254725 0.345779 0.231343 -0.049784 -0.373834 0.313482 -0.365911 0.178598 -0.608300 -0.519072 -0.046746 0.050177 -0.748678 -0.089755 -0.471096 -0.495755 -0.167601 -0.581687 0.188145 0.182748 0.192981 0.141560 0.153544 0.162399 0.192791 0.158566 0.171322 0.149080 0.139727 0.150967 0.235254 0.239709 0.128816 0.136824 0.126334 0.129369 0.129135 0.157645 0.141697 0.145119 -0.00000 3.8217 2.0731 1.6049 4.6345 -134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579 -4.0785 -0.9172 4.9957 -1.1164 -4.6129 -7.4579 46.6948 27.9112 -1.5180 4.2008 10.6428 7.6215 3.3260 -15.0628 -3.0650 24.3322 -3544.2067 -2997.0401 -1351.4819 -23.6641 -19.5040 9.9306 -90.4995 -18.7438 22.9216 -1092.1231 -817.8588 -763.5774 -40.1237 -21.8817 -34.1335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction pethoxamid CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1288.64319 RMSD=7.107e-09 Dipole=0.2428159,-0.9786792,1.519166 Quadrupole=-1.1892744,4.7023507,-3.5130762,-1.7556002,-2.8000739,5.1055598 PG=C01 [X(C16H22Cl1N1O2)] 0 1.5179629091 2.8101768573 -2.0385984103 0 -2.8471493345 -1.1766860086 0.4064848321 0 -1.5018790193 1.4651160243 -2.5309278414 0 -0.5923330009 0.3030960166 -0.8034536275 0 0.0503989326 0.2370921858 0.4818392435 0 -1.1383179716 -0.9447833425 -1.3619540356 0 -0.4481731939 0.8968348416 1.5480352788 0 1.2451992813 -0.6508528395 0.5097012677 0 -2.607515416 -1.1654936341 -0.9931522632 0 -0.7953061809 1.4473420757 -1.5340454087 0 -1.7600249843 1.6351376535 1.5200953483 0 0.2813382816 1.005728531 2.8635777469 0 1.4027512622 -1.6205068843 1.5101962603 0 2.2056293168 -0.5807313697 -0.5095788388 0 -0.0512119253 2.7143605025 -1.1196544421 0 -2.392958091 -2.3399536105 1.0880588061 0 2.5027597452 -2.4748829382 1.5108463806 0 3.3068146948 -1.4319150754 -0.5076113296 0 3.4614675238 -2.3808305417 0.5032619216 0 -2.6171813312 -2.1271745324 2.5737838417 0 -0.5115791644 -1.7636231253 -1.0078736984 0 -1.0569951298 -0.9018170308 -2.4492874788 0 -3.2031045559 -0.3450565624 -1.3947642076 0 -2.954143564 -2.1021469341 -1.456849524 0 -2.3256849256 1.4012442206 2.4276528698 0 -1.6034376413 2.7214408965 1.5234512265 0 -2.3793564994 1.3654173743 0.6683737862 0 -0.2346420086 0.4354939938 3.6450778795 0 1.3137084549 0.6638350763 2.815135139 0 0.2804432949 2.0506845604 3.1942158424 0 0.64847905 -1.7131892945 2.2825772564 0 2.0893691388 0.1508413811 -1.299402703 0 -0.6450460922 3.5702216333 -1.4267339351 0 0.21028837 2.7677263091 -0.070187501 0 -1.3269824066 -2.5160596182 0.8936974127 0 -2.9463721126 -3.2208565055 0.7280540358 0 2.6048087123 -3.2205270537 2.2915023163 0 4.0454940768 -1.3545343087 -1.2975365114 0 4.3171936624 -3.0464178917 0.5007379659 0 -3.6735064196 -1.9406005145 2.7795453147 0 -2.0425459543 -1.2645697436 2.9194058059 0 -2.3006447054 -3.0076446147 3.139537302 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.518,2.8102,-2.0386;-2.8471,-1.1767,.4065;-1.5019,1.4651,-2.5309;-.5923,.3031,-.8035;.0504,.2371,.4818;-1.1383,-.9448,-1.362;-.4482,.8968,1.548;1.2452,-.6509,.5097;-2.6075,-1.1655,-.9932;-.7953,1.4473,-1.534;-1.76,1.6351,1.5201;.2813,1.0057,2.8636;1.4028,-1.6205,1.5102;2.2056,-.5807,-.5096;-.0512,2.7144,-1.1197;-2.393,-2.34,1.0881;2.5028,-2.4749,1.5108;3.3068,-1.4319,-.5076;3.4615,-2.3808,.5033;-2.6172,-2.1272,2.5738;-.5116,-1.7636,-1.0079;-1.057,-.9018,-2.4493;-3.2031,-.3451,-1.3948;-2.9541,-2.1021,-1.4568;-2.3257,1.4012,2.4277;-1.6034,2.7214,1.5235;-2.3794,1.3654,.6684;-.2346,.4355,3.6451;1.3137,.6638,2.8151;.2804,2.0507,3.1942;.6485,-1.7132,2.2826;2.0894,.1508,-1.2994;-.645,3.5702,-1.4267;.2103,2.7677,-.0702;-1.327,-2.5161,.8937;-2.9464,-3.2209,.7281;2.6048,-3.2205,2.2915;4.0455,-1.3545,-1.2975;4.3172,-3.0464,.5007;-3.6735,-1.9406,2.7795;-2.0425,-1.2646,2.9194;-2.3006,-3.0076,3.1395; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pethoxamid CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 580 A 580 913 600 79 79 1807.9562964602 42 42 42 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 -0.0545965379 0.000000 6.397477 0.000000 3.342308 4.173400 0.000000 3.502055 2.955994 2.271944 0.000000 3.889359 3.224939 3.604771 1.438554 0.000000 4.649022 2.470073 2.703015 1.472150 2.491877 0.000000 4.515585 3.370121 4.251021 2.429569 1.349299 3.512249 0.000000 4.306618 4.127284 4.611853 2.451718 1.488882 3.044773 2.518131 0.000000 5.823958 1.420047 3.241495 2.500740 3.347739 1.530774 3.920917 4.167353 0.000000 2.731869 3.855028 1.222021 1.372684 2.498742 2.422713 3.150045 3.569732 3.225458 0.000000 4.978978 3.213770 4.062799 2.921766 2.512000 3.917744 1.505598 3.908711 3.857226 3.208384 0.000000 5.368110 4.537364 5.700140 3.834594 2.513327 4.865700 1.508210 3.035461 5.285267 4.548986 2.523542 0.000000 5.677867 4.413254 5.855649 3.610206 2.517350 3.893955 3.124798 1.402156 4.749319 4.848769 4.538995 3.160114 0.000000 3.782730 5.169614 4.692224 2.948916 2.509335 3.470023 3.668739 1.402239 4.872592 3.764071 4.975547 4.194989 2.409406 0.000000 1.820975 5.028579 2.378390 2.491383 2.951604 3.824898 3.252314 3.957290 4.648006 1.526673 3.324612 4.346970 5.274580 4.040192 0.000000 7.182975 1.422682 5.326316 3.715613 3.602591 3.085966 3.804020 4.052622 2.399340 4.875606 4.048285 4.636585 3.886285 5.176323 5.991983 0.000000 6.442068 5.614843 6.920741 4.759491 3.798386 4.883813 4.480834 2.431221 5.839471 5.960910 5.921460 4.345026 1.392831 2.785357 6.353783 4.915792 0.000000 4.851727 6.226716 5.967423 4.277983 3.790625 4.552626 4.873263 2.428012 5.940205 5.115768 6.260293 5.143980 2.780750 1.391807 5.370525 5.988164 2.410074 0.000000 6.097936 6.423237 6.973695 5.034309 4.299926 5.167135 5.207680 2.811531 6.367798 6.076648 6.665278 5.210863 2.414606 2.417299 6.397949 5.883703 1.393985 1.395071 0.000000 7.921548 2.377709 6.340862 4.627306 4.133034 4.367507 3.860232 4.621466 3.694314 5.742008 3.999996 4.277906 4.189008 5.929428 6.608037 1.517541 5.240662 6.713577 6.426615 0.000000 5.108922 2.792811 3.704746 2.078374 2.556937 1.090263 3.689814 2.574405 2.179662 3.266138 4.415973 4.825574 3.166357 3.005121 4.502973 2.874835 3.992002 3.865285 4.295297 4.170612 0.000000 4.536295 3.381662 2.409763 2.092008 3.333908 1.091217 4.425427 3.757485 2.143354 2.534699 4.763023 5.801414 4.716395 3.809237 3.981992 4.045473 5.552391 4.805616 5.596564 5.400641 1.765747 0.000000 5.714761 2.015641 2.731622 2.754247 3.800766 2.150370 4.218058 4.848495 1.090475 3.004927 3.807894 5.665637 5.592806 5.485754 4.401153 3.286390 6.748009 6.659381 7.222423 4.389604 3.066973 2.455155 0.000000 6.668515 2.083252 3.998510 3.433696 4.272918 2.155393 4.929819 4.858812 1.101129 4.155167 4.924979 6.228429 5.293191 5.462168 5.633778 2.616876 6.222857 6.367877 6.714147 4.044771 2.506451 2.454567 1.775726 0.000000 6.058558 3.317042 5.026953 3.827596 3.284390 4.612462 2.133824 4.543221 4.285963 4.247262 1.094686 2.672645 4.886097 5.752249 4.413716 3.974368 6.259295 6.954683 7.176246 3.543454 5.011009 5.540597 4.293053 5.268593 0.000000 4.737005 4.241442 4.245781 3.505026 3.161031 4.688614 2.159729 4.529325 4.738114 3.409500 1.097536 2.879581 5.281085 5.435673 3.065202 5.141072 6.622899 6.744343 7.261351 5.063590 5.264557 5.404558 4.525298 5.828688 1.755603 0.000000 4.960255 2.598020 3.318951 2.547205 2.685447 3.316540 2.173210 4.150654 3.036155 2.714144 1.087083 3.468082 4.891702 5.118316 3.230627 3.729088 6.268391 6.445196 6.940955 3.985643 4.011146 4.075390 2.803715 4.107427 1.760462 1.781013 0.000000 6.404289 4.462376 6.388197 4.464852 3.182246 5.271827 2.157781 3.633272 5.450401 5.306741 2.877758 1.096424 3.386136 4.924308 5.284842 4.347388 4.529747 5.768359 5.609271 3.659431 5.153908 6.293326 5.900935 6.313872 2.605237 3.405944 3.784881 0.000000 5.311048 5.147995 6.095078 4.105766 2.687439 5.103740 2.182672 2.654830 5.764156 4.896652 3.473959 1.088589 2.632302 3.660354 4.642223 5.073945 3.600911 4.405143 4.384931 4.826995 4.882584 5.982111 6.256414 6.641918 3.733510 3.796305 4.328918 1.771534 0.000000 5.430527 5.288592 6.024685 4.449401 3.270936 5.634216 2.138261 3.928826 6.018152 4.886483 2.671866 1.096018 4.192033 4.934449 4.377207 5.555239 5.315372 5.915315 6.082637 5.122077 5.730078 6.508082 6.239665 7.024313 2.793080 2.605835 3.731488 1.754261 1.770506 0.000000 6.315806 4.003371 6.155932 3.889551 2.721021 4.131065 2.924795 2.151214 4.651008 5.161403 4.194468 2.804437 1.083554 3.391654 5.627428 3.327168 2.148046 3.864067 3.394792 3.304652 3.489319 5.094851 5.498120 5.207062 4.308874 5.031237 4.609909 2.693167 2.525152 3.890152 0.000000 2.818684 5.389026 4.017591 2.731423 2.708812 3.409145 3.886326 2.151324 4.887459 3.171328 4.997053 4.618464 3.391602 1.082837 3.344552 5.656438 3.868180 2.148075 3.397295 6.507115 3.242699 3.511400 5.316511 5.526099 5.911612 5.311620 5.031585 5.470827 4.218321 5.203290 4.287348 0.000000 2.372900 5.544644 2.526831 3.326465 3.903338 4.542332 4.004374 5.014008 5.144539 2.130895 3.697503 5.083462 6.305767 5.118392 1.086018 6.656542 7.421681 6.440758 7.483539 7.235591 5.351930 4.605914 4.676974 6.124427 4.731311 3.215981 3.501210 5.976473 5.502477 4.951636 6.583816 4.380114 0.000000 2.363569 5.013335 3.268571 2.693749 2.595074 4.155734 2.559776 3.618563 4.925657 2.213033 2.773786 3.422961 4.814164 3.922578 1.082872 5.848660 5.936333 5.236106 6.116097 6.240611 4.683319 4.553205 4.805744 5.970940 3.812826 2.414835 3.036149 4.409135 3.737510 3.342963 5.079972 3.448188 1.793269 0.000000 6.712739 2.083796 5.254370 3.371598 3.105906 2.755443 3.584454 3.200401 2.650282 4.678159 4.220467 4.343975 2.938287 4.265445 5.747910 1.097768 3.879368 4.960959 4.806244 2.153726 2.201594 3.722126 3.670170 2.888607 4.323852 5.282464 4.027918 4.180307 4.558169 5.360164 2.544806 4.857315 6.549218 5.586651 0.000000 7.997376 2.071686 5.887772 4.506136 4.582430 3.580182 4.885565 4.921572 2.702201 5.615715 5.061169 5.730846 4.699760 5.919891 6.857316 1.100845 5.555383 6.620387 6.466574 2.170536 3.326438 4.363850 3.583643 2.454664 4.963638 6.143861 4.621577 5.406608 6.131478 6.654580 4.196732 6.390432 7.487186 6.816511 1.773866 0.000000 7.503359 6.120002 7.878830 5.675948 4.664228 5.704187 5.179393 3.409777 6.494647 6.927092 6.574521 4.856647 2.148359 3.869615 7.342569 5.215492 1.084354 3.395141 2.153313 5.342685 4.766584 6.423419 7.455786 6.797269 6.759369 7.321627 6.964721 4.822980 4.126669 5.831230 2.469691 4.952414 8.396494 6.868077 4.231916 5.767147 0.000000 4.927718 7.102384 6.343897 4.949878 4.654056 5.200380 5.775724 3.406307 6.662651 5.598196 7.112049 6.087247 3.864996 2.145868 5.776725 6.936554 3.394440 1.084259 2.153427 7.744375 4.584558 5.250417 7.319199 7.041252 7.878025 7.515449 7.248562 6.778879 5.333904 6.778419 4.948289 2.468316 6.802285 5.762657 5.917276 7.514810 4.294031 0.000000 6.970195 7.404903 7.962823 6.084703 5.383989 6.135886 6.273340 3.895634 7.329473 7.104356 7.738775 6.187975 3.397970 3.399861 7.409130 6.772752 2.153867 2.155053 1.084103 7.295758 5.219053 6.494911 8.212501 7.589212 8.223292 8.328746 8.020983 6.536803 5.305029 7.037800 4.290911 4.292572 8.492284 7.141211 5.682642 7.269215 2.483830 2.483965 0.000000 8.528526 2.626375 6.672031 5.231222 4.887665 4.956899 4.468829 5.568600 3.996295 6.194292 4.246590 4.932415 5.242337 6.872541 7.070604 2.158799 6.327821 7.732337 7.502208 1.092232 4.936967 5.938509 4.493540 4.300072 3.620549 5.253341 4.130572 4.268578 5.626425 5.633474 4.356404 7.363605 7.565284 6.735962 3.064923 2.525153 6.426013 8.749231 8.382546 0.000000 7.339114 2.640053 6.119611 4.291897 3.546426 4.387475 3.015684 4.122207 3.954379 5.361278 3.232057 3.249278 3.739336 5.502051 6.009268 2.152457 4.910061 6.355164 6.113751 1.092587 4.244577 5.470445 4.561191 4.547984 2.725537 4.246150 3.478134 2.585601 3.872217 4.057427 2.801504 6.072434 6.649597 5.502031 2.486313 3.073432 5.081135 7.406411 7.033578 1.771048 0.000000 8.674209 3.334764 7.266209 5.424621 4.808231 5.086239 4.605376 5.004350 4.535065 6.629881 4.946745 4.780163 4.277154 6.285894 7.479439 2.159374 5.099918 6.872279 6.367478 1.093389 4.685015 6.100503 5.335138 4.730091 4.466062 5.993351 5.023596 4.047115 5.162223 5.679058 3.332766 6.996602 8.176806 7.068382 2.496692 2.505529 4.982766 7.917946 7.124644 1.775648 1.775777 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 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0.3324498 0.2927482 0.2105785 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= 580 RedAO= T EigKep= 1.13D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 6.09D-07 NBFU= 577 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= 597 597 597 597 597 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.64318995935 -1288.64318996 1 1.283916846350e+03 -6.637247345199e+03 2.256785608967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889171 LenY= 11323528571 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 4.5112 274.83 0.1390 0.000 78 80 -0.12268 79 80 0.68343 -1288.47740479 2 Singlet-A 4.5628 271.73 0.0416 0.000 78 81 0.11869 79 81 0.67375 3 Singlet-A 4.7836 259.19 0.0083 0.000 76 80 0.20044 76 81 0.14006 77 81 0.40314 78 80 -0.16962 78 81 -0.30702 79 82 -0.32883 4 Singlet-A 4.8311 256.64 0.0098 0.000 76 80 -0.15705 76 81 0.12183 77 80 0.22958 77 81 0.17949 78 81 -0.20506 79 81 0.14786 79 82 0.53277 5 Singlet-A 5.2365 236.77 0.0638 0.000 77 81 0.18253 78 80 0.64510 79 80 0.10504 6 Singlet-A 5.3128 233.37 0.0240 0.000 75 82 -0.10456 76 80 0.36282 76 82 -0.15501 77 80 -0.35046 77 81 0.13429 77 82 -0.14105 78 81 0.11826 78 82 -0.17580 79 82 0.29165 79 83 -0.12371 7 Singlet-A 5.4012 229.55 0.0011 0.000 76 80 0.13504 79 83 0.66715 8 Singlet-A 5.4136 229.02 0.0671 0.000 76 80 0.34306 77 80 0.51949 78 81 0.23304 79 83 -0.14657 9 Singlet-A 5.5611 222.95 0.0252 0.000 76 80 -0.22841 76 81 0.11007 77 81 0.38264 77 82 0.13189 78 81 0.49285 10 Singlet-A 5.6646 218.87 0.0092 0.000 75 80 0.65464 76 82 0.12519 79 84 0.12927 PT15452.400S 2024-09-17T17:22:52.000 -101.54736 -19.12950 -19.10000 -14.35910 -10.28696 -10.24065 -10.22355 -10.22195 -10.22186 -10.21052 -10.19919 -10.19709 -10.18788 -10.18725 -10.18649 -10.18540 -10.18326 -10.17827 -10.17340 -10.16964 -9.46164 -7.22649 -7.21638 -7.21603 -1.05601 -1.04159 -0.95601 -0.87218 -0.86009 -0.82732 -0.78269 -0.77298 -0.76024 -0.74860 -0.71293 -0.70577 -0.69325 -0.65184 -0.62423 -0.61440 -0.61014 -0.58787 -0.54485 -0.52935 -0.51346 -0.49841 -0.49405 -0.48943 -0.47720 -0.46932 -0.46400 -0.45868 -0.44788 -0.44315 -0.43996 -0.43413 -0.43164 -0.42429 -0.41107 -0.40401 -0.39963 -0.39610 -0.39000 -0.38291 -0.38257 -0.37154 -0.36823 -0.36078 -0.35792 -0.35399 -0.32564 -0.31661 -0.30654 -0.30048 -0.28109 -0.26787 -0.26618 -0.26314 -0.23170 -0.04614 -0.03758 -0.02503 -0.00902 0.00085 0.00741 0.00765 0.01224 0.02240 0.02281 0.02761 0.03310 0.03330 0.04191 0.04672 0.04802 0.05234 0.05823 0.05992 0.06253 0.06898 0.06955 0.07300 0.07895 0.08243 0.08360 0.08716 0.09149 0.09444 0.09572 0.10144 0.10235 0.10801 0.11065 0.11326 0.11785 0.11982 0.12378 0.12684 0.13094 0.13286 0.13990 0.14226 0.14431 0.15144 0.15271 0.15584 0.15809 0.15918 0.16413 0.16754 0.17091 0.17547 0.18049 0.18321 0.18489 0.18709 0.18795 0.19158 0.19343 0.19746 0.19835 0.20050 0.20304 0.20441 0.20820 0.21134 0.21424 0.21727 0.21937 0.22334 0.22619 0.22926 0.23039 0.23342 0.23400 0.23888 0.24105 0.24622 0.24986 0.25119 0.25422 0.25761 0.26253 0.26475 0.26654 0.27109 0.27754 0.28177 0.28616 0.29020 0.29246 0.29604 0.30066 0.30186 0.30243 0.30924 0.32286 0.32438 0.33114 0.33716 0.33960 0.34342 0.34436 0.34858 0.35923 0.36319 0.36970 0.37462 0.37900 0.38247 0.38914 0.39685 0.40174 0.40824 0.41053 0.41969 0.42850 0.43832 0.43972 0.45070 0.45269 0.45762 0.46547 0.46955 0.47740 0.48507 0.49307 0.50038 0.50250 0.51005 0.52291 0.52757 0.53337 0.54132 0.54187 0.54541 0.55589 0.55809 0.56380 0.56941 0.57771 0.57813 0.58792 0.59532 0.59869 0.60258 0.61476 0.61609 0.62095 0.62748 0.63275 0.63750 0.64277 0.64790 0.65251 0.66297 0.66484 0.66894 0.67666 0.67813 0.68224 0.68991 0.69246 0.69799 0.70352 0.70793 0.70976 0.71554 0.71720 0.72295 0.73537 0.73660 0.74195 0.74643 0.74822 0.75384 0.75979 0.76411 0.76964 0.77333 0.78258 0.78624 0.79643 0.80423 0.80960 0.81516 0.82446 0.82866 0.83899 0.84127 0.84738 0.86573 0.87913 0.89304 0.90001 0.90711 0.91627 0.92465 0.93345 0.94193 0.94940 0.95436 0.97177 0.98228 0.99378 0.99779 1.00993 1.01556 1.02724 1.03575 1.03909 1.04546 1.05128 1.06208 1.06418 1.07763 1.08115 1.09329 1.09627 1.11737 1.12550 1.13322 1.14234 1.15409 1.16700 1.18653 1.19991 1.20387 1.21454 1.23766 1.24155 1.25365 1.27421 1.27668 1.29978 1.30240 1.32066 1.32388 1.33796 1.35475 1.36481 1.38117 1.38589 1.39495 1.40580 1.42511 1.43675 1.45409 1.45857 1.46882 1.48854 1.49310 1.49455 1.50078 1.50732 1.51706 1.53383 1.53826 1.54652 1.55186 1.55657 1.56439 1.56915 1.57633 1.58645 1.59686 1.59827 1.60506 1.61605 1.61934 1.62470 1.62844 1.63764 1.64803 1.65740 1.66038 1.66351 1.67292 1.67614 1.68808 1.69328 1.70150 1.70613 1.70802 1.71200 1.72564 1.73367 1.74059 1.74327 1.76360 1.76478 1.77174 1.79032 1.79435 1.80198 1.80691 1.81489 1.82601 1.82955 1.83845 1.84992 1.86230 1.86669 1.87294 1.88026 1.88858 1.91498 1.93654 1.94412 1.94555 1.94904 1.96477 1.96509 1.97757 1.99022 2.00038 2.00728 2.00992 2.02976 2.03933 2.05462 2.05912 2.07404 2.08273 2.08366 2.09919 2.10140 2.11973 2.13684 2.14842 2.16989 2.18639 2.19296 2.20105 2.21886 2.24344 2.24750 2.27698 2.29024 2.29948 2.30722 2.32787 2.33310 2.34095 2.34878 2.36067 2.36835 2.38512 2.40124 2.41274 2.42803 2.44025 2.44870 2.45848 2.47195 2.47899 2.48118 2.48948 2.50750 2.51178 2.52114 2.52604 2.53157 2.53462 2.55103 2.56222 2.56956 2.58381 2.59635 2.60770 2.60982 2.61923 2.62034 2.63772 2.65252 2.65872 2.66163 2.67425 2.67818 2.69502 2.69749 2.70917 2.71398 2.73329 2.73751 2.75070 2.75942 2.76636 2.77064 2.79494 2.79707 2.81186 2.82218 2.82921 2.84225 2.84944 2.86279 2.86859 2.87759 2.88153 2.89771 2.92165 2.92337 2.93938 2.94157 2.95443 2.95739 2.97194 2.98494 2.99809 3.00839 3.02711 3.04581 3.05058 3.10604 3.12483 3.13146 3.16746 3.20271 3.20842 3.21472 3.23133 3.25107 3.25842 3.26855 3.31206 3.32089 3.35982 3.37517 3.38452 3.39408 3.43158 3.48538 3.52365 3.54459 3.55691 3.62471 3.63948 3.71761 3.73712 3.77822 3.80155 3.80268 3.81164 3.82120 3.82328 3.83225 3.84192 3.85609 3.88410 3.91593 3.99127 4.01341 4.03801 4.05289 4.09248 4.16180 4.16976 4.17061 4.17283 4.23987 4.27501 4.28941 4.48549 4.84727 4.88813 5.00465 5.13422 5.18654 5.26019 5.42710 5.71523 5.80154 9.80318 23.61939 23.77967 23.81612 23.85831 23.87196 23.91535 23.95173 23.95778 23.96903 23.97958 23.98399 24.00569 24.05886 24.09511 24.18570 24.22277 25.95688 26.10025 26.55094 35.60228 49.95773 50.04535 215.80257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.149596 -0.049760 -0.254725 0.345779 0.231343 -0.049784 -0.373834 0.313482 -0.365911 0.178598 -0.608300 -0.519072 -0.046746 0.050177 -0.748678 -0.089755 -0.471096 -0.495755 -0.167601 -0.581687 0.188145 0.182748 0.192981 0.141560 0.153544 0.162399 0.192791 0.158566 0.171322 0.149080 0.139727 0.150967 0.235254 0.239709 0.128816 0.136824 0.126334 0.129369 0.129135 0.157645 0.141697 0.145119 -0.00000 3.8217 2.0731 1.6049 4.6345 -134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579 -4.0785 -0.9172 4.9957 -1.1164 -4.6129 -7.4579 46.6948 27.9112 -1.5180 4.2008 10.6428 7.6215 3.3260 -15.0628 -3.0650 24.3322 -3544.2067 -2997.0401 -1351.4819 -23.6641 -19.5040 9.9306 -90.4995 -18.7438 22.9216 -1092.1231 -817.8588 -763.5774 -40.1237 -21.8817 -34.1335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum pethoxamid CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1288.64319 RMSD=6.856e-09 PG=C01 [X(C16H22Cl1N1O2)] 0 1.5179629091 2.8101768573 -2.0385984103 0 -2.8471493345 -1.1766860086 0.4064848321 0 -1.5018790193 1.4651160243 -2.5309278414 0 -0.5923330009 0.3030960166 -0.8034536275 0 0.0503989326 0.2370921858 0.4818392435 0 -1.1383179716 -0.9447833425 -1.3619540356 0 -0.4481731939 0.8968348416 1.5480352788 0 1.2451992813 -0.6508528395 0.5097012677 0 -2.607515416 -1.1654936341 -0.9931522632 0 -0.7953061809 1.4473420757 -1.5340454087 0 -1.7600249843 1.6351376535 1.5200953483 0 0.2813382816 1.005728531 2.8635777469 0 1.4027512622 -1.6205068843 1.5101962603 0 2.2056293168 -0.5807313697 -0.5095788388 0 -0.0512119253 2.7143605025 -1.1196544421 0 -2.392958091 -2.3399536105 1.0880588061 0 2.5027597452 -2.4748829382 1.5108463806 0 3.3068146948 -1.4319150754 -0.5076113296 0 3.4614675238 -2.3808305417 0.5032619216 0 -2.6171813312 -2.1271745324 2.5737838417 0 -0.5115791644 -1.7636231253 -1.0078736984 0 -1.0569951298 -0.9018170308 -2.4492874788 0 -3.2031045559 -0.3450565624 -1.3947642076 0 -2.954143564 -2.1021469341 -1.456849524 0 -2.3256849256 1.4012442206 2.4276528698 0 -1.6034376413 2.7214408965 1.5234512265 0 -2.3793564994 1.3654173743 0.6683737862 0 -0.2346420086 0.4354939938 3.6450778795 0 1.3137084549 0.6638350763 2.815135139 0 0.2804432949 2.0506845604 3.1942158424 0 0.64847905 -1.7131892945 2.2825772564 0 2.0893691388 0.1508413811 -1.299402703 0 -0.6450460922 3.5702216333 -1.4267339351 0 0.21028837 2.7677263091 -0.070187501 0 -1.3269824066 -2.5160596182 0.8936974127 0 -2.9463721126 -3.2208565055 0.7280540358 0 2.6048087123 -3.2205270537 2.2915023163 0 4.0454940768 -1.3545343087 -1.2975365114 0 4.3171936624 -3.0464178917 0.5007379659 0 -3.6735064196 -1.9406005145 2.7795453147 0 -2.0425459543 -1.2645697436 2.9194058059 0 -2.3006447054 -3.0076446147 3.139537302 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.518,2.8102,-2.0386;-2.8471,-1.1767,.4065;-1.5019,1.4651,-2.5309;-.5923,.3031,-.8035;.0504,.2371,.4818;-1.1383,-.9448,-1.362;-.4482,.8968,1.548;1.2452,-.6509,.5097;-2.6075,-1.1655,-.9932;-.7953,1.4473,-1.534;-1.76,1.6351,1.5201;.2813,1.0057,2.8636;1.4028,-1.6205,1.5102;2.2056,-.5807,-.5096;-.0512,2.7144,-1.1197;-2.393,-2.34,1.0881;2.5028,-2.4749,1.5108;3.3068,-1.4319,-.5076;3.4615,-2.3808,.5033;-2.6172,-2.1272,2.5738;-.5116,-1.7636,-1.0079;-1.057,-.9018,-2.4493;-3.2031,-.3451,-1.3948;-2.9541,-2.1021,-1.4568;-2.3257,1.4012,2.4277;-1.6034,2.7214,1.5235;-2.3794,1.3654,.6684;-.2346,.4355,3.6451;1.3137,.6638,2.8151;.2804,2.0507,3.1942;.6485,-1.7132,2.2826;2.0894,.1508,-1.2994;-.645,3.5702,-1.4267;.2103,2.7677,-.0702;-1.327,-2.5161,.8937;-2.9464,-3.2209,.7281;2.6048,-3.2205,2.2915;4.0455,-1.3545,-1.2975;4.3172,-3.0464,.5007;-3.6735,-1.9406,2.7795;-2.0425,-1.2646,2.9194;-2.3006,-3.0076,3.1395; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pethoxamid CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1106 A 986 A 986 1419 1106 79 79 1807.9562964602 42 42 42 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 -0.0545965379 0.000000 6.397477 0.000000 3.342308 4.173400 0.000000 3.502055 2.955994 2.271944 0.000000 3.889359 3.224939 3.604771 1.438554 0.000000 4.649022 2.470073 2.703015 1.472150 2.491877 0.000000 4.515585 3.370121 4.251021 2.429569 1.349299 3.512249 0.000000 4.306618 4.127284 4.611853 2.451718 1.488882 3.044773 2.518131 0.000000 5.823958 1.420047 3.241495 2.500740 3.347739 1.530774 3.920917 4.167353 0.000000 2.731869 3.855028 1.222021 1.372684 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3.182246 5.271827 2.157781 3.633272 5.450401 5.306741 2.877758 1.096424 3.386136 4.924308 5.284842 4.347388 4.529747 5.768359 5.609271 3.659431 5.153908 6.293326 5.900935 6.313872 2.605237 3.405944 3.784881 0.000000 5.311048 5.147995 6.095078 4.105766 2.687439 5.103740 2.182672 2.654830 5.764156 4.896652 3.473959 1.088589 2.632302 3.660354 4.642223 5.073945 3.600911 4.405143 4.384931 4.826995 4.882584 5.982111 6.256414 6.641918 3.733510 3.796305 4.328918 1.771534 0.000000 5.430527 5.288592 6.024685 4.449401 3.270936 5.634216 2.138261 3.928826 6.018152 4.886483 2.671866 1.096018 4.192033 4.934449 4.377207 5.555239 5.315372 5.915315 6.082637 5.122077 5.730078 6.508082 6.239665 7.024313 2.793080 2.605835 3.731488 1.754261 1.770506 0.000000 6.315806 4.003371 6.155932 3.889551 2.721021 4.131065 2.924795 2.151214 4.651008 5.161403 4.194468 2.804437 1.083554 3.391654 5.627428 3.327168 2.148046 3.864067 3.394792 3.304652 3.489319 5.094851 5.498120 5.207062 4.308874 5.031237 4.609909 2.693167 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3.015684 4.122207 3.954379 5.361278 3.232057 3.249278 3.739336 5.502051 6.009268 2.152457 4.910061 6.355164 6.113751 1.092587 4.244577 5.470445 4.561191 4.547984 2.725537 4.246150 3.478134 2.585601 3.872217 4.057427 2.801504 6.072434 6.649597 5.502031 2.486313 3.073432 5.081135 7.406411 7.033578 1.771048 0.000000 8.674209 3.334764 7.266209 5.424621 4.808231 5.086239 4.605376 5.004350 4.535065 6.629881 4.946745 4.780163 4.277154 6.285894 7.479439 2.159374 5.099918 6.872279 6.367478 1.093389 4.685015 6.100503 5.335138 4.730091 4.466062 5.993351 5.023596 4.047115 5.162223 5.679058 3.332766 6.996602 8.176806 7.068382 2.496692 2.505529 4.982766 7.917946 7.124644 1.775648 1.775777 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8676,.0843,.2276;2.0722,-2.0965,-.7159;-2.0571,-2.2785,-1.2925;-.5539,-.7513,-.5376;.0119,.0639,.5039;.206,-.8872,-1.7912;.3682,-.467,1.6921;.2022,1.4881,.1138;1.1412,-2.0991,-1.7882;-1.7212,-1.4672,-.4425;.3284,-1.9444,1.9793;.795,.3691,2.8725;1.4236,2.141,.3325;-.8191,2.1856,-.547;-2.6558,-1.1788,.7297;3.1282,-1.1506,-.8349;1.6101,3.4617,-.0687;-.6345,3.5064,-.9451;.5795,4.1509,-.7059;3.9459,-1.2017,.4425;.7577,.041,-1.9418;-.5016,-.998,-2.6144;.5483,-3.0068,-1.6708;1.6611,-2.15,-2.7575;1.2489,-2.2374,2.4942;-.4987,-2.1944,2.6561;.2491,-2.5485,1.079;1.8599,.2242,3.0896;.6151,1.434,2.7357;.2517,.0407,3.7659;2.2356,1.6025,.8065;-1.7624,1.6899,-.7394;-3.2183,-2.083,.9432;-2.1695,-.794,1.6174;2.7314,-.1378,-.9828;3.749,-1.3955,-1.7104;2.5633,3.9481,.1064;-1.4402,4.0335,-1.4439;.7234,5.1781,-1.021;4.3385,-2.2076,.6068;3.3215,-.9329,1.2978;4.7852,-.5029,.389; 0.3324498 0.2927482 0.2105785 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= 986 RedAO= T EigKep= 1.18D-06 NBF= 986 NBsUse= 982 1.00D-06 EigRej= 7.23D-07 NBFU= 982 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= 1100 1100 1100 1100 1100 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.64878000088 -1288.70288854172 -0.054108540846 -1288.70274989748 0.000138644245 -1288.70315118066 -0.000401283181 -1288.70318845011 -0.000037269455 -1288.70319621849 -0.000007768379 -1288.70319687299 -0.000000654492 -1288.70319691805 -0.000000045064 -1288.70319692261 -0.000000004560 -1288.70319692293 -0.000000000322 -1288.70319692309 -0.000000000161 -1288.70319692320 -0.000000000104 -1288.70319692 12 1.283695522287e+03 -6.637341242412e+03 2.257040823279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322155127 LenY= 11320930785 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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0.52485 0.52999 0.53323 0.53457 0.54215 0.54647 0.54839 0.55046 0.55229 0.55809 0.56083 0.56291 0.56602 0.57388 0.57595 0.57910 0.58137 0.58342 0.59004 0.59110 0.59938 0.60215 0.60421 0.60762 0.61019 0.61274 0.61505 0.62410 0.62516 0.62871 0.63283 0.63731 0.63884 0.64727 0.64974 0.65261 0.65734 0.66067 0.66486 0.66778 0.67572 0.67715 0.68156 0.68366 0.69174 0.69713 0.70294 0.70657 0.70842 0.71118 0.71774 0.71845 0.72387 0.73104 0.73539 0.74086 0.74174 0.74715 0.74972 0.76288 0.76852 0.77316 0.77636 0.78125 0.78671 0.79468 0.80072 0.80619 0.81450 0.82054 0.82206 0.82653 0.83848 0.84143 0.84279 0.85403 0.86569 0.86756 0.87183 0.87595 0.87990 0.88349 0.89472 0.89654 0.89959 0.91472 0.91616 0.92291 0.92734 0.93746 0.94292 0.95373 0.95686 0.95856 0.96902 0.97356 0.97817 0.98721 0.98972 0.99546 1.00053 1.00534 1.01167 1.02129 1.03687 1.04205 1.04879 1.05380 1.05503 1.06246 1.06722 1.07196 1.08142 1.08358 1.08624 1.09694 1.09997 1.10512 1.10885 1.11443 1.12053 1.12700 1.12933 1.13239 1.13525 1.14347 1.14473 1.14912 1.15194 1.15234 1.16007 1.16671 1.16771 1.17386 1.17998 1.18232 1.18574 1.19005 1.19477 1.20678 1.20907 1.21128 1.21350 1.21586 1.21932 1.22380 1.22743 1.23172 1.24214 1.24601 1.24984 1.25215 1.25820 1.26016 1.26279 1.26447 1.26809 1.27382 1.27978 1.28255 1.28607 1.29479 1.29867 1.29995 1.30279 1.30438 1.31512 1.31827 1.32112 1.32712 1.32926 1.33728 1.34299 1.34865 1.35236 1.35958 1.36303 1.36767 1.37715 1.38027 1.38241 1.38594 1.38926 1.39166 1.40073 1.40388 1.40755 1.41542 1.42043 1.42221 1.43123 1.43323 1.43908 1.44309 1.44649 1.45368 1.45696 1.46380 1.46650 1.47186 1.48433 1.48558 1.48832 1.49695 1.50163 1.51077 1.51451 1.52008 1.53328 1.53672 1.55037 1.55638 1.55880 1.56241 1.57222 1.57986 1.58757 1.59112 1.60133 1.61469 1.61923 1.62566 1.62760 1.63722 1.64384 1.64738 1.65880 1.66443 1.66831 1.68332 1.69106 1.69838 1.70664 1.71067 1.72446 1.73284 1.73382 1.74771 1.75430 1.76382 1.77117 1.77758 1.78767 1.79517 1.80692 1.81022 1.82633 1.83324 1.83782 1.85391 1.86375 1.87465 1.87610 1.89224 1.90313 1.91147 1.92094 1.92912 1.94429 1.95823 1.96822 1.97388 1.99244 1.99576 2.00559 2.00655 2.01063 2.01968 2.02394 2.03437 2.03467 2.04825 2.05363 2.06586 2.07227 2.07627 2.08289 2.09048 2.09890 2.10893 2.12210 2.13083 2.14499 2.15648 2.16015 2.16502 2.17420 2.17879 2.18762 2.20274 2.20682 2.21764 2.22420 2.23189 2.24098 2.24698 2.25228 2.26132 2.27423 2.27829 2.28768 2.29134 2.30807 2.32346 2.32924 2.34313 2.35408 2.36964 2.37243 2.38195 2.40015 2.41554 2.41962 2.43478 2.44132 2.45149 2.45536 2.46972 2.48154 2.49166 2.49433 2.51513 2.52847 2.53225 2.55352 2.56925 2.57930 2.60150 2.64129 2.65783 2.67104 2.68143 2.71362 2.72823 2.73821 2.74541 2.75784 2.76076 2.77786 2.78321 2.79391 2.80518 2.81733 2.81977 2.83462 2.85116 2.85372 2.85418 2.86479 2.87845 2.88466 2.89037 2.89505 2.89947 2.90730 2.91150 2.91979 2.92964 2.93594 2.93922 2.94895 2.96075 2.96267 2.96583 2.97316 2.97979 2.98677 2.99415 3.00276 3.00901 3.01514 3.02272 3.02952 3.04111 3.05112 3.06162 3.06615 3.07095 3.07791 3.09407 3.09570 3.10134 3.11824 3.12348 3.12990 3.13697 3.15318 3.15892 3.16309 3.17247 3.17834 3.18723 3.19457 3.19885 3.20082 3.21620 3.22342 3.23171 3.24115 3.25058 3.25435 3.26228 3.26631 3.26774 3.27344 3.28700 3.29210 3.29833 3.30611 3.31075 3.32371 3.32556 3.33036 3.33415 3.34220 3.35545 3.35919 3.36528 3.37467 3.38383 3.38562 3.39654 3.40926 3.41182 3.42172 3.43245 3.43604 3.44917 3.45471 3.46995 3.47145 3.48531 3.49888 3.50169 3.51391 3.52752 3.53296 3.54670 3.55137 3.56688 3.57074 3.58833 3.60223 3.60441 3.60946 3.62037 3.63899 3.65496 3.66634 3.67012 3.68739 3.69119 3.69797 3.70569 3.71745 3.72368 3.72385 3.73290 3.74936 3.75121 3.76693 3.77532 3.78674 3.79677 3.80363 3.81453 3.81650 3.82759 3.83321 3.85670 3.87106 3.87852 3.89435 3.89992 3.92106 3.93425 3.95690 3.97022 3.98645 3.99795 4.00541 4.01817 4.02509 4.03667 4.04125 4.08015 4.08785 4.11017 4.12209 4.13930 4.14793 4.15795 4.17604 4.17807 4.19727 4.20905 4.22066 4.22321 4.23456 4.23899 4.26821 4.28414 4.29145 4.31010 4.31225 4.31820 4.33222 4.33620 4.34633 4.35235 4.35528 4.36004 4.36683 4.37564 4.37842 4.39223 4.39698 4.40840 4.42002 4.42787 4.43126 4.43768 4.44565 4.44820 4.45876 4.47872 4.48334 4.48585 4.49586 4.50535 4.51336 4.52540 4.52747 4.53298 4.54533 4.55853 4.55963 4.56659 4.57562 4.58604 4.58960 4.59855 4.60316 4.61364 4.62966 4.63270 4.64452 4.65994 4.66785 4.67331 4.67831 4.69700 4.70717 4.71694 4.73154 4.73664 4.74055 4.74506 4.76227 4.77185 4.78421 4.79729 4.80672 4.84128 4.85321 4.87491 4.91151 4.92449 4.94649 4.97965 5.00587 5.01553 5.04044 5.08868 5.15647 5.19178 5.20139 5.22410 5.23980 5.25372 5.27481 5.29825 5.30896 5.31918 5.34144 5.36020 5.40080 5.42766 5.45013 5.46275 5.48523 5.51164 5.53646 5.56248 5.60221 5.62058 5.63073 5.68081 5.69177 5.71092 5.71823 5.72654 5.76064 5.76631 5.77352 5.78319 5.80084 5.82150 5.82229 5.84685 5.86153 5.87450 5.89435 5.91614 5.93648 5.95417 5.95764 5.96656 5.97206 6.00707 6.02624 6.10667 6.17509 6.24049 6.26028 6.33368 6.48206 6.63266 6.63739 6.71862 6.92342 7.09281 7.10056 7.15918 7.17171 7.18749 7.20587 7.22304 7.22800 7.23375 7.26098 7.29064 7.29230 7.30210 7.31250 7.31716 7.33301 7.34660 7.37220 7.39576 7.41496 7.42589 7.43903 7.44592 7.45346 7.46355 7.46816 7.47560 7.48248 7.49452 7.50945 7.52444 7.53022 7.58354 7.60153 7.63784 7.64888 7.67323 7.68872 7.73076 7.75290 7.76953 7.77747 7.80105 7.82093 7.84447 7.86554 7.87472 7.91103 7.94059 7.94426 7.95049 7.95650 7.98133 7.99098 7.99590 8.04034 8.04417 8.07371 8.08015 8.11246 8.12299 8.14956 8.18217 8.24994 8.27685 8.28736 8.31992 8.34272 8.37568 8.38799 8.40738 8.44475 8.47076 8.48050 8.48972 8.51624 8.52760 8.67021 8.86440 9.38308 10.06536 10.63887 10.69627 10.94547 11.26870 11.42963 14.43451 14.48895 14.51002 14.53497 14.60148 14.70084 14.85129 14.95712 15.11058 15.12388 24.02056 24.27342 24.27982 24.34016 24.37154 24.45097 24.50224 24.52723 24.58103 24.94267 24.99654 25.14650 25.35613 25.40765 25.65787 25.79224 26.20028 26.35477 28.07966 36.18298 50.27234 50.48723 216.10500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.454977 -0.496536 -0.757230 0.010460 0.551451 -0.039761 -0.175823 0.546261 -0.132034 1.008905 -0.577825 -0.557899 -0.201201 -0.209304 -0.328425 0.044735 -0.563976 -0.231614 -0.462660 -0.623704 0.182938 0.158507 0.172304 0.138248 0.148458 0.157969 0.157105 0.153864 0.181951 0.145496 0.185803 0.193261 0.178262 0.282410 0.196825 0.124728 0.131607 0.133128 0.135518 0.152928 0.193945 0.145903 -0.00000 3.7053 1.9776 1.6179 4.5008 -133.8089 -130.8323 -125.1392 -1.2289 -4.5217 -7.3104 -3.8821 -0.9055 4.7876 -1.2289 -4.5217 -7.3104 42.7595 25.1558 -1.5798 4.1630 9.2631 7.5868 2.6644 -14.7001 -2.6046 23.6528 -3530.3537 -2999.3802 -1352.4774 -22.0302 -19.3841 7.6123 -86.1233 -18.1292 22.7096 -1090.7086 -816.6770 -762.7172 -38.8380 -21.9164 -32.7515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-17T00:00:00.000 0 Single Point pethoxamid CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1288.7031969 RMSD=4.280e-09 Dipole=0.2262636,-0.929512,1.4901007 Quadrupole=-1.0881543,4.5706273,-3.482473,-1.6499639,-2.8202889,4.9624344 PG=C01 [X(C16H22Cl1N1O2)] 0 1.5179629091 2.8101768573 -2.0385984103 0 -2.8471493345 -1.1766860086 0.4064848321 0 -1.5018790193 1.4651160243 -2.5309278414 0 -0.5923330009 0.3030960166 -0.8034536275 0 0.0503989326 0.2370921858 0.4818392435 0 -1.1383179716 -0.9447833425 -1.3619540356 0 -0.4481731939 0.8968348416 1.5480352788 0 1.2451992813 -0.6508528395 0.5097012677 0 -2.607515416 -1.1654936341 -0.9931522632 0 -0.7953061809 1.4473420757 -1.5340454087 0 -1.7600249843 1.6351376535 1.5200953483 0 0.2813382816 1.005728531 2.8635777469 0 1.4027512622 -1.6205068843 1.5101962603 0 2.2056293168 -0.5807313697 -0.5095788388 0 -0.0512119253 2.7143605025 -1.1196544421 0 -2.392958091 -2.3399536105 1.0880588061 0 2.5027597452 -2.4748829382 1.5108463806 0 3.3068146948 -1.4319150754 -0.5076113296 0 3.4614675238 -2.3808305417 0.5032619216 0 -2.6171813312 -2.1271745324 2.5737838417 0 -0.5115791644 -1.7636231253 -1.0078736984 0 -1.0569951298 -0.9018170308 -2.4492874788 0 -3.2031045559 -0.3450565624 -1.3947642076 0 -2.954143564 -2.1021469341 -1.456849524 0 -2.3256849256 1.4012442206 2.4276528698 0 -1.6034376413 2.7214408965 1.5234512265 0 -2.3793564994 1.3654173743 0.6683737862 0 -0.2346420086 0.4354939938 3.6450778795 0 1.3137084549 0.6638350763 2.815135139 0 0.2804432949 2.0506845604 3.1942158424 0 0.64847905 -1.7131892945 2.2825772564 0 2.0893691388 0.1508413811 -1.299402703 0 -0.6450460922 3.5702216333 -1.4267339351 0 0.21028837 2.7677263091 -0.070187501 0 -1.3269824066 -2.5160596182 0.8936974127 0 -2.9463721126 -3.2208565055 0.7280540358 0 2.6048087123 -3.2205270537 2.2915023163 0 4.0454940768 -1.3545343087 -1.2975365114 0 4.3171936624 -3.0464178917 0.5007379659 0 -3.6735064196 -1.9406005145 2.7795453147 0 -2.0425459543 -1.2645697436 2.9194058059 0 -2.3006447054 -3.0076446147 3.139537302