Gaussian 16 GINC-CIBELES21 APULGAR Optimization Cypermethrin-zeta CONF40 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3841,-.2722,2.3225;-4.0232,1.8808,3.3104;1.6133,1.3338,.0676;2.2204,3.4669,-.1638;1.1102,-3.6039,-.9033;3.6416,1.4061,-2.6445;-1.0851,2.5566,-.9346;-1.1387,1.9225,.4281;-.0797,2.9634,.1263;-.6647,1.6856,-2.0943;-2.0968,3.6056,-1.3251;-2.1934,2.2571,1.3922;1.3537,2.6434,.0016;-2.7789,1.402,2.2205;2.9423,.8922,-.1751;2.9581,-.5938,.0749;3.3217,1.1953,-1.5598;2.0467,-1.3993,-.5983;3.8354,-1.1326,1.0022;1.9886,-2.7506,-.2983;3.7931,-2.497,1.2604;2.8665,-3.3063,.6268;-.0914,-3.132,-1.3805;-.486,-3.5583,-2.639;-.9111,-2.3099,-.6166;-1.7168,-3.1551,-3.1395;-2.13,-1.9007,-1.1368;-2.539,-2.321,-2.396;-.7924,.8963,.4558;-.2382,3.9538,.5382;-.1181,2.2698,-2.8367;-1.5515,1.2796,-2.5835;-.044,.8408,-1.8023;-2.325,4.3039,-.5213;-3.0299,3.1356,-1.6394;-1.7215,4.1909,-2.1658;-2.5285,3.2862,1.4407;3.6547,1.3951,.4851;1.3827,-.9695,-1.3386;4.5387,-.4963,1.5232;4.4742,-2.9301,1.9803;2.8182,-4.3649,.8465;.1621,-4.2025,-3.2192;-.6056,-1.9875,.3709;-2.0266,-3.4911,-4.1201;-2.7693,-1.257,-.5468;-3.4939,-2.0027,-2.792; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499502/Gau-454730.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499502/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-zeta CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 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 -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 -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 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7232 1.722 1.3368 1.4213 1.2069 1.3659 1.3763 1.1503 1.504 1.5172 1.5101 1.5088 1.5153 1.4676 1.0834 1.4739 1.0843 1.0914 1.0911 1.0882 1.0889 1.0911 1.0909 1.3266 1.0834 1.507 1.4674 1.0938 1.3902 1.3855 1.3854 1.0834 1.3893 1.0821 1.3911 1.3839 1.0815 1.0822 1.386 1.3898 1.3885 1.0825 1.387 1.0828 1.3873 1.0819 1.389 1.0821 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.5261 120.0569 117.5521 120.2471 120.4783 116.0345 112.8889 121.6514 114.2783 118.4535 115.614 115.3966 121.8038 114.4356 123.1866 116.7247 111.8751 110.6768 109.4309 113.6064 107.534 108.2045 107.1572 113.287 110.397 109.9882 108.0349 107.2723 107.6557 125.479 117.9229 116.598 122.394 113.4166 124.1813 113.4646 124.1973 122.338 106.7294 109.7998 111.2909 110.9489 110.2664 107.8325 118.9537 120.0762 120.9215 119.1943 120.1903 120.6105 119.1465 120.3397 120.5121 122.7098 116.7986 120.4714 120.6352 119.8622 119.487 119.57 119.8392 120.5906 117.2569 121.8127 120.8691 119.3658 119.9535 120.6802 119.1226 120.7328 120.1444 120.4472 119.3647 120.1861 120.6304 119.3461 120.0197 119.5542 120.2612 120.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 7 7 -1 -2 181.531 estimate D2E/DX2|estimate D2E/DX2 179.1083 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -5.2666 173.7355 175.5266 -64.1416 55.1739 -27.9168 153.7133 135.4125 -47.4113 -141.8338 4.3427 2.4638 148.6403 6.1086 145.8649 -136.0542 3.7021 -147.1116 94.5554 -25.1501 -77.1883 164.4787 44.7731 66.0646 -52.2685 -171.974 40.3112 -80.9968 160.3455 -28.8748 -150.1828 91.1595 -173.8562 64.8358 -53.822 137.5773 -8.2911 -5.6263 -151.4947 142.3179 -37.7593 -146.7906 33.1321 -3.5095 176.4133 -66.6703 112.3112 5.3478 -175.6707 152.6613 -28.3572 0.7529 -179.3493 -179.1707 0.727 54.2462 -123.2415 -65.3452 117.167 175.2542 -2.2335 -175.1735 4.0303 2.2923 -178.5039 177.1831 -2.3556 -0.2545 -179.7932 179.1716 -2.5166 -0.0288 178.283 -1.5916 179.8561 177.9463 -0.606 179.1222 -1.015 0.7136 -179.4236 1.3671 -178.4946 179.9248 0.063 177.2637 -2.4859 0.0593 -179.6904 -177.9854 2.2176 -0.91 179.293 0.7506 -179.7494 -179.5016 -0.0016 0.9656 -179.74 -179.2362 0.0582 -0.6951 179.5349 179.8089 0.0389 -0.1729 179.5973 -179.4626 0.3075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2899.5608506194 47 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= 746 RedAO= T EigKep= 1.11D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.50D-07 NBFU= 744 Berny optimization. local minimum Step number 27 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00173 0.00347 0.00575 0.00725 0.00782 0.01616 0.01779 0.01961 0.02038 0.02123 0.02147 0.02212 0.02238 0.02245 0.02247 0.02248 0.02251 0.02253 0.02256 0.02260 0.02263 0.02270 0.02281 0.02286 0.02299 0.02363 0.02485 0.02750 0.03139 0.03356 0.03480 0.04203 0.04641 0.04674 0.05560 0.05586 0.05919 0.05926 0.06167 0.06471 0.07912 0.08088 0.09750 0.10099 0.10888 0.12028 0.13107 0.15449 0.15814 0.15957 0.15973 0.15994 0.15996 0.15997 0.16002 0.16005 0.16007 0.16008 0.16032 0.16061 0.16121 0.16198 0.16345 0.16764 0.16901 0.18325 0.19310 0.21342 0.21805 0.22021 0.22115 0.22678 0.23305 0.23551 0.23788 0.23927 0.24070 0.24750 0.25024 0.25255 0.25934 0.27827 0.28616 0.29357 0.29783 0.31438 0.31618 0.32269 0.32962 0.33558 0.34396 0.34659 0.34682 0.34692 0.34736 0.34970 0.35185 0.35349 0.35483 0.35598 0.35620 0.35699 0.35723 0.35728 0.35737 0.35771 0.35805 0.35824 0.35880 0.36319 0.36809 0.37772 0.40871 0.41971 0.42820 0.43344 0.43495 0.44655 0.46971 0.47494 0.47645 0.47733 0.47801 0.47952 0.48137 0.49297 0.50984 0.56130 0.59083 0.64919 0.96655 1.07497 1.20246 1.34829 -3.15096728e-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 R43 R44 R45 R46 R47 R48 R49 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30867 3.31305 2.55628 2.72947 2.30088 2.62210 2.64770 2.18097 2.85362 2.90446 2.86602 2.86596 2.90321 2.77956 2.04444 2.78655 2.04587 2.06771 2.06619 2.05598 2.06145 2.06815 2.06676 2.51610 2.04822 2.86479 2.78377 2.06384 2.63570 2.63088 2.62449 2.04140 2.64095 2.04752 2.63701 2.63075 2.04772 2.04718 2.62466 2.63310 2.63906 2.04719 2.63119 2.04607 2.63534 2.04842 2.63901 2.04822 2.04789 2.08235 2.04960 2.05282 2.09956 2.10123 2.01592 1.97311 2.14278 1.99255 2.08015 1.98565 2.01138 2.13906 2.00179 2.12406 2.04913 1.95601 1.92352 1.90748 1.96718 1.88734 1.89267 1.88362 1.97148 1.91799 1.91306 1.89258 1.88158 1.88487 2.18604 2.06480 2.03235 2.13834 1.96609 2.17870 1.98026 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0.00020 0.00028 0.00006 -0.00015 0.00012 -0.00008 -0.00051 -0.00066 -0.00051 -0.00065 -0.00049 -0.00063 -0.00021 -0.00012 -0.00006 0.00002 0.00018 0.00016 0.00003 0.00001 0.00008 0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00003 -0.00002 3.30866 3.31303 2.55629 2.72943 2.30087 2.62208 2.64768 2.18097 2.85362 2.90446 2.86602 2.86597 2.90327 2.77954 2.04445 2.78654 2.04587 2.06771 2.06619 2.05598 2.06145 2.06815 2.06676 2.51611 2.04822 2.86479 2.78376 2.06384 2.63569 2.63088 2.62450 2.04141 2.64096 2.04752 2.63702 2.63074 2.04772 2.04718 2.62466 2.63309 2.63906 2.04719 2.63119 2.04607 2.63535 2.04842 2.63901 2.04822 2.04789 2.08238 2.04966 2.05282 2.09956 2.10127 2.01589 1.97310 2.14280 1.99256 2.08009 1.98565 2.01139 2.13916 2.00179 2.12403 2.04910 1.95601 1.92352 1.90748 1.96719 1.88734 1.89266 1.88362 1.97150 1.91799 1.91306 1.89258 1.88157 1.88486 2.18607 2.06478 2.03233 2.13834 1.96608 2.17871 1.98027 2.17050 2.13237 1.85346 1.91456 1.92386 1.94390 1.94141 1.88687 2.06281 2.11224 2.10771 2.08424 2.09905 2.09943 2.07720 2.10020 2.10574 2.12588 2.05070 2.10644 2.10917 2.08953 2.08417 2.08034 2.08588 2.11688 2.06535 2.09768 2.11988 2.07609 2.08711 2.11994 2.07883 2.08761 2.11652 2.10070 2.08503 2.09740 2.09876 2.08639 2.09802 2.09200 2.09614 2.09504 3.16198 3.11799 -0.09191 3.03903 3.02701 -1.15353 0.92223 -0.40908 2.75166 2.09211 -1.07419 -2.46539 0.11160 0.06238 2.63937 0.05955 2.53207 -2.41026 0.06226 -2.62797 1.58345 -0.51090 -1.40028 2.81113 0.71678 1.08464 -0.98713 -3.08148 0.68331 -1.43264 2.78174 -0.52757 -2.64352 1.57086 -3.04622 1.12102 -0.94779 2.35871 -0.16937 -0.10625 -2.63433 2.75824 -0.38064 -2.26867 0.87564 0.18678 -2.95210 -1.05242 2.07823 0.18546 -2.96707 2.74283 -0.40970 0.03374 -3.11868 -3.11052 0.02024 0.78324 -2.32737 -1.30031 1.87227 2.87664 -0.23396 -3.06775 0.04104 0.04293 -3.13146 3.10636 -0.02469 -0.00344 -3.13449 3.10890 -0.05244 0.00012 3.12196 -0.02731 3.14123 3.10371 -0.01093 -3.13824 -0.01131 0.02228 -3.13398 0.01805 -3.10861 3.13278 0.00612 3.11819 -0.03276 0.00163 3.13386 -3.12887 0.03515 -0.01277 -3.13193 0.00967 3.13879 -3.12239 0.00673 0.01268 -3.12439 3.13146 -0.00561 -0.00968 3.12611 -3.13871 -0.00292 -0.00165 -3.13745 3.13540 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001691 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.531880e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7509 1.7532 1.3527 1.4444 1.2176 1.3876 1.4011 1.1541 1.5101 1.537 1.5166 1.5166 1.5363 1.4709 1.0819 1.4746 1.0826 1.0942 1.0934 1.088 1.0909 1.0944 1.0937 1.3315 1.0839 1.516 1.4731 1.0921 1.3947 1.3922 1.3888 1.0803 1.3975 1.0835 1.3954 1.3921 1.0836 1.0833 1.3889 1.3934 1.3965 1.0833 1.3924 1.0827 1.3946 1.084 1.3965 1.0839 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 119.3098 117.4336 117.618 120.296 120.3914 115.5036 113.0511 122.7725 114.1644 119.1837 113.7692 115.2434 122.5594 114.694 121.6998 117.4065 112.0713 110.2096 109.2908 112.7112 108.1368 108.4417 107.9237 112.9576 109.8929 109.6103 108.4369 107.8067 107.9949 125.2507 118.3041 116.445 122.5181 112.6487 124.8301 113.4607 124.3604 122.1765 106.1964 109.6951 110.2273 111.3786 111.2343 108.11 118.1898 121.0235 120.7623 119.4186 120.2667 120.2876 119.0149 120.3323 120.65 121.8012 117.4991 120.6906 120.8471 119.7216 119.4134 119.1939 119.5126 121.288 118.3342 120.1893 121.4608 118.951 119.5831 121.4637 119.1078 119.6111 121.2683 120.3611 119.4626 120.1724 120.2506 119.5417 120.2072 119.8624 120.1005 120.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 7 -1 181.1659 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -5.283 174.1021 173.4458 -66.0798 52.8509 -23.4672 157.6278 119.8954 -61.5216 -141.2554 6.3902 3.5775 151.2231 3.4171 145.0743 -138.0932 3.564 -150.5591 90.7367 -29.2605 -80.2208 161.075 41.0778 62.1556 -56.5485 -176.5457 39.1456 -82.089 159.3764 -30.2316 -151.4662 89.9992 -174.539 64.2265 -54.3082 135.1535 -9.7027 -6.0812 -150.9374 158.0618 -21.7788 -129.9571 50.2023 10.7326 -169.108 -60.3187 119.0497 10.6066 -170.025 157.1412 -23.4904 1.9298 -178.6786 -178.227 1.1647 44.9053 -133.3106 -74.4734 107.3107 164.8472 -13.3687 -175.7572 2.3587 2.4635 -179.4206 177.9711 -1.4236 -0.1989 -179.5936 178.1226 -3.007 0.0071 178.8775 -1.5656 179.98 177.8272 -0.6272 -179.8064 -0.6467 1.2758 -179.5644 1.0364 -178.1079 179.4955 0.3512 178.658 -1.8787 0.0939 179.5572 -179.2694 2.0159 -0.7316 -179.4463 0.5534 179.8379 -178.8994 0.3851 0.726 -179.0161 179.4187 -0.3234 -0.555 179.1135 -179.8344 -0.1659 -0.0935 -179.7622 179.6468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0577563756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3841,-.2722,2.3225;-4.0232,1.8808,3.3104;1.6133,1.3338,.0676;2.2204,3.4669,-.1638;1.1102,-3.6039,-.9033;3.6416,1.4061,-2.6445;-1.0851,2.5566,-.9346;-1.1387,1.9225,.4281;-.0797,2.9634,.1263;-.6647,1.6856,-2.0943;-2.0968,3.6056,-1.3251;-2.1934,2.2571,1.3922;1.3537,2.6434,.0016;-2.7789,1.402,2.2205;2.9423,.8922,-.1751;2.9581,-.5938,.0749;3.3217,1.1953,-1.5598;2.0467,-1.3993,-.5983;3.8354,-1.1326,1.0022;1.9886,-2.7506,-.2983;3.7931,-2.497,1.2604;2.8665,-3.3063,.6268;-.0914,-3.132,-1.3805;-.486,-3.5583,-2.639;-.9111,-2.3099,-.6166;-1.7168,-3.1551,-3.1395;-2.13,-1.9007,-1.1369;-2.539,-2.321,-2.396;-.7924,.8963,.4558;-.2382,3.9538,.5382;-.1181,2.2698,-2.8367;-1.5515,1.2796,-2.5835;-.044,.8408,-1.8023;-2.325,4.3039,-.5213;-3.0299,3.1356,-1.6394;-1.7215,4.1909,-2.1658;-2.5285,3.2862,1.4407;3.6547,1.3951,.4851;1.3827,-.9695,-1.3386;4.5387,-.4963,1.5232;4.4742,-2.9302,1.9803;2.8182,-4.3649,.8465;.1621,-4.2025,-3.2192;-.6056,-1.9875,.3709;-2.0266,-3.4911,-4.1201;-2.7693,-1.257,-.5468;-3.4939,-2.0027,-2.792; 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3.500982 2.654703 2.726014 2.130510 3.974578 4.471862 5.577815 4.968252 5.930317 6.533063 7.113938 7.641114 7.896569 7.342520 8.160105 6.404721 8.139317 6.376521 7.299070 3.108414 0.000000 6.181782 7.293056 3.508420 3.747817 6.304513 3.862402 2.152993 3.438224 3.043410 1.091398 2.825728 4.710724 3.218937 5.779995 4.283409 5.112799 3.823169 4.812373 6.476345 6.007167 7.403126 7.210789 5.594689 5.842968 5.150816 5.663608 4.932535 5.208630 3.630695 3.773660 0.000000 5.212513 6.419425 4.128821 4.986596 5.810001 5.194984 2.137086 3.106966 3.513470 1.091112 2.700251 4.144116 4.120961 4.959801 5.113132 5.559965 4.980204 4.905551 6.906071 5.830679 7.589669 7.131204 4.800133 4.954093 4.142814 4.472441 3.541384 3.738216 3.156042 4.315223 1.760456 0.000000 4.871234 6.561644 2.546798 3.835150 4.679303 3.822648 2.186490 2.709795 2.868140 1.088230 3.476464 4.102480 2.908033 4.896665 3.401194 3.820302 3.392957 3.292229 5.177725 4.392246 5.936722 5.618660 3.995445 4.499694 3.476278 4.533611 3.508557 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0.1791324 0.1256197 0.1072713 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 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= 746 RedAO= T EigKep= 1.13D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.68D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 9.50929183e-01 -9.94133678e-01 -5.99055589e-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 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 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 0.003856076 -0.014411546 0.000191039 -0.011212658 0.005225290 0.009770320 -0.010587765 -0.007991172 0.003288735 0.012486491 0.012886993 -0.002118108 0.002942099 -0.012522292 -0.001572196 0.002106586 0.001232994 -0.008208004 -0.002859483 0.000006693 -0.006808590 -0.003958784 -0.007043622 0.004918697 0.006208295 0.006131748 0.003940644 0.001282983 -0.003719013 -0.002804695 -0.002611518 0.003979240 -0.000826575 0.001786830 0.004082588 -0.002034917 -0.012810835 0.001314733 0.002296038 0.003640258 0.003701000 -0.004820782 0.011293640 -0.003436831 -0.001226796 0.000192535 0.000996373 0.000260221 0.000606084 0.000212902 0.003463898 -0.002694142 0.002286334 -0.004867305 0.003955670 0.002664115 0.002872440 0.004874811 0.004469488 0.004777974 0.003150915 -0.001862552 0.003414854 0.000803120 -0.005116074 0.001191101 -0.006714622 0.003096039 -0.003429811 0.002231659 -0.003325357 -0.003285083 -0.000186168 0.001849124 0.005437726 -0.001227513 -0.001479311 -0.004898946 -0.003089758 0.003114564 0.003174483 -0.004541181 0.001725397 -0.001621159 0.001019610 0.001023856 -0.000130326 0.001056111 -0.000441690 -0.000385907 0.001089329 0.001608112 -0.001000732 -0.001988867 -0.000585595 -0.000428007 0.001422914 -0.000104516 0.001899540 -0.000071541 0.000406277 0.001454194 -0.001656764 -0.001586619 -0.000602097 0.001244013 0.000664799 -0.001817526 -0.000146924 0.000227907 -0.000185093 -0.001940285 0.001160533 -0.000484696 0.000047829 -0.000227319 0.001150558 0.000561134 0.000843648 0.000492404 0.000988444 -0.000620833 0.001037004 -0.001169870 -0.000943052 -0.000633345 0.001444478 -0.000290978 0.000523419 0.001354601 -0.000264183 -0.000208876 -0.000422663 -0.000489382 -0.001445155 -0.000452670 0.000975656 0.000876522 -0.001302503 0.000575532 -0.000587084 0.014411546 0.004091399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96053307513 -2050.96054637118 -0.000013296049 -2050.96054631580 0.000000055383 -2050.96054652891 -0.000000213116 -2050.96054653234 -0.000000003422 -2050.96054653556 -0.000000003224 -2050.96054653534 0.000000000223 -2050.96054653576 -0.000000000425 -2050.96054653540 0.000000000360 -2050.96054653560 -0.000000000196 -2050.96054654 10 2.043975983062e+03 -1.068199659040e+04 3.654870058975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT233668.200S Mon Oct 7 19:36:02 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C 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 0.455537 0.500115 0.160721 -0.326643 -0.015942 -0.360151 0.228495 0.999262 -0.605571 -0.593051 -0.409158 -1.759064 0.002673 -0.329357 0.323508 0.882810 -0.389715 0.579893 -0.555504 -0.854469 -0.152830 -0.414715 -0.973900 -0.042335 0.447827 -0.165791 0.195534 -0.283265 0.218690 0.206874 0.173400 0.168105 0.152813 0.155365 0.167262 0.171714 0.197309 0.252536 0.221758 0.162756 0.172514 0.169065 0.164903 0.187173 0.168161 0.183545 0.161143 -0.00000 -101.57410 -101.57285 -19.19255 -19.17279 -19.13330 -14.33607 -10.32631 -10.29204 -10.28889 -10.24934 -10.24107 -10.23586 -10.20917 -10.20684 -10.20183 -10.20017 -10.19974 -10.18613 -10.18451 -10.18347 -10.18336 -10.18106 -10.18088 -10.18014 -10.17998 -10.17630 -10.16037 -10.15755 -9.48877 -9.48720 -7.25353 -7.25207 -7.24345 -7.24316 -7.24183 -7.24165 -1.13418 -1.08686 -1.04532 -0.93543 -0.92460 -0.89557 -0.88033 -0.86318 -0.84462 -0.81717 -0.77475 -0.77044 -0.75764 -0.75339 -0.73977 -0.72722 -0.69331 -0.67346 -0.64643 -0.62628 -0.62122 -0.61455 -0.59508 -0.58214 -0.56069 -0.55254 -0.54648 -0.52130 -0.51036 -0.50669 -0.49501 -0.48953 -0.48560 -0.48103 -0.47869 -0.46223 -0.45887 -0.44828 -0.44517 -0.43693 -0.43334 -0.42721 -0.42138 -0.41705 -0.41281 -0.40584 -0.40202 -0.39813 -0.39295 -0.38656 -0.38205 -0.38009 -0.37598 -0.37169 -0.36721 -0.36382 -0.35791 -0.35280 -0.34928 -0.34435 -0.33933 -0.33853 -0.33632 -0.33389 -0.32289 -0.30960 -0.28928 -0.27234 -0.26496 -0.26234 -0.24749 -0.23816 -0.04454 -0.03647 -0.02588 -0.02141 -0.01887 -0.01388 -0.00990 0.00017 0.00159 0.00892 0.01436 0.01549 0.01879 0.02018 0.02770 0.03271 0.03534 0.03693 0.03889 0.04426 0.04748 0.05321 0.05455 0.05712 0.06162 0.06593 0.06706 0.07137 0.07390 0.07787 0.08223 0.08375 0.08777 0.09227 0.09390 0.09703 0.09812 0.10116 0.10382 0.10549 0.10868 0.11084 0.11319 0.11740 0.12064 0.12104 0.12265 0.12560 0.12735 0.13049 0.13489 0.13771 0.13854 0.14255 0.14310 0.14645 0.14653 0.15290 0.15388 0.15660 0.15904 0.16142 0.16394 0.16583 0.16731 0.17000 0.17349 0.17689 0.18083 0.18245 0.18342 0.18677 0.18878 0.19019 0.19362 0.19773 0.19872 0.20140 0.20325 0.20530 0.20722 0.21109 0.21439 0.21588 0.21803 0.21881 0.22259 0.22414 0.22578 0.22873 0.22949 0.23135 0.23297 0.23463 0.23637 0.23936 0.24154 0.24335 0.24542 0.24803 0.24947 0.25203 0.25272 0.25611 0.25926 0.26085 0.26493 0.26506 0.26928 0.26949 0.27215 0.27314 0.27527 0.27713 0.28034 0.28529 0.28594 0.28917 0.29099 0.29446 0.29539 0.30091 0.30354 0.30575 0.30909 0.31387 0.31434 0.31775 0.32071 0.32569 0.32939 0.33147 0.33309 0.33614 0.34002 0.34215 0.34357 0.34611 0.35033 0.35536 0.35786 0.35924 0.36430 0.36848 0.37119 0.37310 0.37877 0.38043 0.38582 0.39144 0.39452 0.39720 0.40701 0.41057 0.41258 0.42494 0.42558 0.42869 0.43481 0.44617 0.45297 0.45432 0.46188 0.46485 0.47440 0.47925 0.48525 0.48782 0.49447 0.50007 0.50156 0.50878 0.51009 0.52941 0.53539 0.53918 0.54680 0.54963 0.55586 0.56462 0.56905 0.57172 0.57343 0.57514 0.57786 0.58611 0.58929 0.59576 0.59921 0.60230 0.60386 0.61050 0.61914 0.62602 0.62950 0.63451 0.63821 0.64133 0.64512 0.64857 0.65642 0.66024 0.66432 0.66850 0.66985 0.67300 0.67699 0.68120 0.68412 0.68619 0.69260 0.69676 0.70031 0.70302 0.70580 0.70953 0.71127 0.71602 0.72140 0.72544 0.73042 0.73294 0.73572 0.74228 0.74403 0.74719 0.75153 0.75306 0.75509 0.76078 0.76638 0.77057 0.77439 0.77985 0.78710 0.78842 0.79738 0.80088 0.80427 0.80763 0.81432 0.82355 0.82829 0.83295 0.83530 0.84152 0.84404 0.84781 0.85019 0.85707 0.86369 0.86548 0.86970 0.87592 0.88173 0.88959 0.89653 0.90259 0.90825 0.91365 0.91679 0.92600 0.93244 0.93744 0.94145 0.94420 0.94946 0.95565 0.95975 0.96258 0.96340 0.97065 0.97890 0.98468 0.99007 0.99499 0.99892 1.00557 1.00692 1.01553 1.02141 1.03170 1.04291 1.05109 1.05543 1.06053 1.06945 1.06999 1.07199 1.08276 1.08978 1.09341 1.10264 1.11288 1.12347 1.12580 1.13601 1.14464 1.14956 1.16210 1.16672 1.17884 1.18259 1.18785 1.19312 1.20877 1.21613 1.22582 1.23088 1.24718 1.26023 1.26293 1.28269 1.29230 1.29512 1.30761 1.32096 1.32491 1.33106 1.34052 1.36108 1.37551 1.38561 1.39949 1.40537 1.40700 1.42505 1.43820 1.45253 1.45418 1.46441 1.47766 1.47871 1.48683 1.49654 1.51247 1.51903 1.52594 1.53120 1.53535 1.53913 1.54860 1.55188 1.55729 1.56076 1.56960 1.57371 1.57889 1.58558 1.59024 1.59562 1.60412 1.61310 1.61892 1.62239 1.62914 1.63612 1.64569 1.64890 1.65872 1.66377 1.67209 1.68172 1.68722 1.68949 1.69256 1.69457 1.70607 1.71428 1.72065 1.73185 1.73801 1.74351 1.75301 1.75693 1.76059 1.76781 1.77869 1.78724 1.79576 1.80123 1.81562 1.81767 1.82182 1.82696 1.84430 1.84855 1.85697 1.85769 1.86345 1.88088 1.89017 1.89196 1.90625 1.91713 1.92162 1.93062 1.93230 1.93611 1.94258 1.94955 1.95770 1.96669 1.97075 1.98216 1.98973 1.99525 2.00208 2.00468 2.01181 2.02681 2.03043 2.03663 2.04209 2.04537 2.05476 2.06168 2.06967 2.08548 2.08917 2.09475 2.09683 2.10243 2.10469 2.11398 2.12979 2.13516 2.15888 2.17326 2.19171 2.21115 2.21363 2.23191 2.23264 2.23585 2.24029 2.26510 2.26945 2.27291 2.28647 2.30875 2.32204 2.33645 2.33891 2.34697 2.36081 2.37072 2.39104 2.40299 2.41353 2.42050 2.42650 2.44409 2.46316 2.47593 2.48041 2.49202 2.49629 2.50654 2.51502 2.52579 2.53945 2.54319 2.55388 2.57564 2.58208 2.58909 2.60171 2.61132 2.62992 2.64312 2.65097 2.65915 2.67296 2.67669 2.68979 2.69910 2.70782 2.71383 2.72192 2.73332 2.74046 2.74835 2.75768 2.76360 2.76757 2.77206 2.77325 2.77712 2.78400 2.79027 2.79566 2.80533 2.80771 2.80905 2.81805 2.82647 2.83315 2.83869 2.84827 2.85289 2.86578 2.87108 2.88362 2.88960 2.89508 2.90021 2.90817 2.91243 2.93216 2.94177 2.94631 2.95504 2.96420 2.97180 2.98040 2.99020 3.00189 3.01111 3.02001 3.03814 3.05296 3.05947 3.07562 3.09888 3.10334 3.11146 3.11561 3.14453 3.15017 3.16154 3.17084 3.17262 3.18108 3.18930 3.20637 3.22194 3.24585 3.26449 3.26692 3.29594 3.30900 3.33721 3.35885 3.36307 3.38167 3.38552 3.40186 3.41445 3.44866 3.46417 3.52830 3.54790 3.55960 3.58247 3.59432 3.62970 3.65606 3.66666 3.67420 3.71122 3.71853 3.73500 3.80179 3.82234 3.83983 3.85821 3.86808 3.89694 3.96134 3.99691 4.00742 4.01957 4.02439 4.03854 4.09344 4.13123 4.14364 4.15551 4.15909 4.18037 4.18262 4.22952 4.24370 4.32110 4.36046 4.53460 4.56931 4.65336 4.84165 4.85281 5.09990 5.12995 5.15448 5.23422 5.43222 5.44361 5.65145 5.86520 5.87761 9.75778 9.82620 23.52940 23.60251 23.63142 23.77982 23.80967 23.86340 23.88966 23.94481 23.95863 23.96736 23.98274 23.99419 24.01551 24.02982 24.07105 24.08005 24.09403 24.09978 24.18134 24.18462 24.19659 24.34531 25.83963 25.95859 25.98771 26.21641 26.54558 26.59662 35.86976 49.93647 49.98434 50.01102 215.74888 215.82883 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 43 44 45 46 47 Cl Cl O O O N C C C C C C 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 0.360943 0.547265 0.140119 -0.329139 -0.020831 -0.350796 0.092458 0.893417 -0.408901 -0.521016 -0.379096 -1.539716 -0.085571 -0.378747 0.356190 0.627325 -0.410079 0.982043 -0.481770 -0.780808 -0.223106 -0.674503 -0.411043 -0.244897 0.117378 -0.040640 0.085400 -0.389090 0.201287 0.207545 0.172535 0.176803 0.141061 0.158441 0.172097 0.174525 0.198946 0.254564 0.225715 0.162343 0.175253 0.170798 0.169481 0.181742 0.170032 0.189489 0.164555 -0.00000 1.18996256e+00 -1.06608615e+00 -1.10888878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0246 -2.7097 -0.2819 4.0706 -179.9882 -210.2457 -167.4412 15.1965 28.4878 -13.9455 5.9035 -24.3540 18.4505 15.1965 28.4878 -13.9455 60.5465 -94.3655 0.2014 62.2835 -6.3578 -43.8346 -19.3742 -25.0947 -38.4872 42.8475 -7753.4346 -5552.8887 -2892.6831 266.3589 348.7786 147.9282 -95.9129 129.4773 -113.9487 -2143.1436 -1681.7033 -1233.1732 -126.7300 156.4876 89.0222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES21 APULGAR Optimization Cypermethrin-zeta CONF40 water EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin-zeta CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7509 1.7532 1.3527 1.4444 1.2176 1.3876 1.4011 1.1541 1.5101 1.537 1.5166 1.5166 1.5363 1.4709 1.0819 1.4746 1.0826 1.0942 1.0934 1.088 1.0909 1.0944 1.0937 1.3315 1.0839 1.516 1.4731 1.0921 1.3947 1.3922 1.3888 1.0803 1.3975 1.0835 1.3954 1.3921 1.0836 1.0833 1.3889 1.3934 1.3965 1.0833 1.3924 1.0827 1.3946 1.084 1.3965 1.0839 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 119.3098 117.4336 117.618 120.296 120.3914 115.5036 113.0511 122.7725 114.1644 119.1837 113.7692 115.2434 122.5594 114.694 121.6998 117.4065 112.0713 110.2096 109.2908 112.7112 108.1368 108.4417 107.9237 112.9576 109.8929 109.6103 108.4369 107.8067 107.9949 125.2507 118.3041 116.445 122.5181 112.6487 124.8301 113.4607 124.3604 122.1765 106.1964 109.6951 110.2273 111.3786 111.2343 108.11 118.1898 121.0235 120.7623 119.4186 120.2667 120.2876 119.0149 120.3323 120.65 121.8012 117.4991 120.6906 120.8471 119.7216 119.4134 119.1939 119.5126 121.288 118.3342 120.1893 121.4608 118.951 119.5831 121.4637 119.1078 119.6111 121.2683 120.3611 119.4626 120.1724 120.2506 119.5417 120.2072 119.8624 120.1005 120.0363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 7 7 -1 -2 181.1659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6488 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -5.283 174.1021 173.4458 -66.0798 52.8509 -23.4672 157.6278 119.8954 -61.5216 -141.2554 6.3902 3.5775 151.2231 3.4171 145.0743 -138.0932 3.564 -150.5591 90.7367 -29.2605 -80.2208 161.075 41.0778 62.1556 -56.5485 -176.5457 39.1456 -82.089 159.3764 -30.2316 -151.4662 89.9992 -174.539 64.2265 -54.3082 135.1535 -9.7027 -6.0812 -150.9374 158.0618 -21.7788 -129.9571 50.2023 10.7326 -169.108 -60.3187 119.0497 10.6066 -170.025 157.1412 -23.4904 1.9298 -178.6786 -178.227 1.1647 44.9053 -133.3106 -74.4734 107.3107 164.8472 -13.3687 -175.7572 2.3587 2.4635 -179.4206 177.9711 -1.4236 -0.1989 -179.5936 178.1226 -3.007 0.0071 178.8775 -1.5656 179.98 177.8272 -0.6272 -179.8064 -0.6467 1.2758 -179.5644 1.0364 -178.1079 179.4955 0.3512 178.658 -1.8787 0.0939 179.5572 -179.2694 2.0159 -0.7316 -179.4463 0.5534 179.8379 -178.8994 0.3851 0.726 -179.0161 179.4187 -0.3234 -0.555 179.1135 -179.8344 -0.1659 -0.0935 -179.7622 179.6468 -0.0219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00133 0.00173 0.00208 0.00228 0.00576 0.01254 0.01548 0.01668 0.01689 0.01743 0.01767 0.01781 0.01847 0.01852 0.01877 0.02032 0.02115 0.02145 0.02236 0.02284 0.02303 0.02396 0.02488 0.02629 0.02676 0.02704 0.02903 0.02929 0.02968 0.03014 0.03492 0.03765 0.04024 0.04362 0.04427 0.04543 0.04633 0.05110 0.05757 0.06164 0.06471 0.06565 0.07465 0.07740 0.09679 0.09900 0.10576 0.10691 0.10773 0.11029 0.11422 0.11607 0.11853 0.11989 0.12062 0.12115 0.12294 0.12356 0.12457 0.12571 0.13239 0.13652 0.13706 0.14572 0.14820 0.15909 0.16171 0.17446 0.17779 0.17925 0.18170 0.18600 0.19010 0.19324 0.19418 0.19540 0.19787 0.20677 0.21110 0.21941 0.22521 0.23014 0.24503 0.25022 0.26349 0.26683 0.28296 0.28722 0.29089 0.29389 0.30081 0.30766 0.31938 0.32683 0.33020 0.33112 0.33449 0.33527 0.33838 0.34258 0.34701 0.35132 0.35161 0.35605 0.35656 0.35724 0.35843 0.35854 0.35909 0.35952 0.35991 0.36025 0.36093 0.36168 0.36569 0.37068 0.38678 0.39463 0.40503 0.41882 0.43495 0.43948 0.45805 0.46373 0.46561 0.47149 0.50112 0.50502 0.50971 0.59765 0.62557 0.79137 1.05147 1.20722 Angle between quadratic step and forces= 77.96 degrees. 1 2 3 0.00112780 0.00000145 0.00000000 0.00000058 0.00000001 0.00000001 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 R43 R44 R45 R46 R47 R48 R49 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30867 3.31305 2.55628 2.72947 2.30088 2.62210 2.64770 2.18097 2.85362 2.90446 2.86602 2.86596 2.90321 2.77956 2.04444 2.78655 2.04587 2.06771 2.06619 2.05598 2.06145 2.06815 2.06676 2.51610 2.04822 2.86479 2.78377 2.06384 2.63570 2.63088 2.62449 2.04140 2.64095 2.04752 2.63701 2.63075 2.04772 2.04718 2.62466 2.63310 2.63906 2.04719 2.63119 2.04607 2.63534 2.04842 2.63901 2.04822 2.04789 2.08235 2.04960 2.05282 2.09956 2.10123 2.01592 1.97311 2.14278 1.99255 2.08015 1.98565 2.01138 2.13906 2.00179 2.12406 2.04913 1.95601 1.92352 1.90748 1.96718 1.88734 1.89267 1.88362 1.97148 1.91799 1.91306 1.89258 1.88158 1.88487 2.18604 2.06480 2.03235 2.13834 1.96609 2.17870 1.98026 2.17050 2.13238 1.85348 1.91454 1.92383 1.94392 1.94140 1.88687 2.06280 2.11226 2.10770 2.08425 2.09905 2.09942 2.07720 2.10020 2.10574 2.12583 2.05075 2.10645 2.10918 2.08954 2.08416 2.08033 2.08589 2.11688 2.06532 2.09770 2.11989 2.07609 2.08712 2.11994 2.07882 2.08761 2.11653 2.10070 2.08502 2.09740 2.09877 2.08640 2.09801 2.09199 2.09615 2.09503 3.16194 3.11801 -0.09221 3.03866 3.02720 -1.15331 0.92242 -0.40958 2.75112 2.09257 -1.07376 -2.46537 0.11153 0.06244 2.63934 0.05964 2.53202 -2.41018 0.06220 -2.62775 1.58365 -0.51069 -1.40012 2.81129 0.71694 1.08482 -0.98696 -3.08130 0.68322 -1.43272 2.78164 -0.52764 -2.64358 1.57078 -3.04628 1.12096 -0.94786 2.35887 -0.16934 -0.10614 -2.63436 2.75870 -0.38011 -2.26818 0.87620 0.18732 -2.95149 -1.05276 2.07781 0.18512 -2.96750 2.74263 -0.40999 0.03368 -3.11853 -3.11065 0.02033 0.78375 -2.32671 -1.29981 1.87292 2.87713 -0.23333 -3.06754 0.04117 0.04300 -3.13148 3.10618 -0.02485 -0.00347 -3.13450 3.10883 -0.05248 0.00012 3.12200 -0.02732 3.14124 3.10367 -0.01095 -3.13821 -0.01129 0.02227 -3.13399 0.01809 -3.10857 3.13279 0.00613 3.11817 -0.03279 0.00164 3.13386 -3.12884 0.03518 -0.01277 -3.13193 0.00966 3.13876 -3.12238 0.00672 0.01267 -3.12442 3.13145 -0.00564 -0.00969 3.12612 -3.13870 -0.00290 -0.00163 -3.13744 3.13543 -0.00038 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 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Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.009030 0.001128 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.140864e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2932.2343067737 47 47 47 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 -0.0610558981 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.929742 0.000000 4.571474 6.474484 0.000000 6.067712 7.239744 2.254582 0.000000 5.543687 8.223140 4.966330 7.180173 0.000000 7.864505 9.759769 3.407647 3.626669 6.039922 0.000000 4.638825 5.293050 3.098763 3.594048 6.269275 5.232975 0.000000 3.178279 4.111671 2.813313 3.760964 5.822142 5.765717 1.510073 0.000000 4.416291 5.198617 2.353825 2.389086 6.575734 4.951900 1.536972 1.536312 0.000000 5.342182 6.471033 3.111062 4.004647 5.457533 4.426747 1.516635 2.589186 2.649719 0.000000 5.562501 5.448310 4.551872 4.569522 7.604415 6.375208 1.516600 2.625078 2.582564 2.530118 0.000000 2.733098 2.707885 4.119511 4.843090 6.747578 7.208817 2.616949 1.470878 2.593737 3.870924 3.073229 0.000000 4.989912 6.309210 1.352728 1.217571 6.235926 3.775292 2.641227 2.629723 1.474579 3.099445 3.853834 3.831275 0.000000 1.750875 1.753191 4.770722 5.760403 6.705243 8.047475 3.833972 2.489356 3.712876 4.913153 4.362830 1.331462 4.730234 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7.352003 3.857441 3.403038 3.399303 2.152920 2.153987 1.083695 4.443253 6.644372 4.874740 3.111640 4.236298 5.668245 4.151227 5.518332 5.482092 8.181888 4.966004 9.078703 9.317006 7.739912 4.309303 4.304244 2.482866 2.484272 0.000000 C22H19Cl2NO3 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 0 0 0 0 0 397.1462999999997 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0.1791324 0.1256197 0.1072713 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= 746 RedAO= T EigKep= 1.13D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.68D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96054653549 -2050.96054654 1 2.043975983325e+03 -1.068199658895e+04 3.654870057263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.15D+02 5.13D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 5.63D+01 8.64D-01. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 9.28D-01 7.01D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 5.34D-03 7.58D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.69D-05 3.29D-04. 135 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.15D-08 1.19D-05. 57 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 5.16D-11 5.81D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 7.38D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 425.42 Bohr**3. 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1.56960 1.57371 1.57889 1.58558 1.59024 1.59562 1.60412 1.61310 1.61892 1.62239 1.62914 1.63612 1.64569 1.64890 1.65872 1.66377 1.67209 1.68172 1.68722 1.68949 1.69256 1.69457 1.70607 1.71428 1.72065 1.73185 1.73801 1.74351 1.75301 1.75693 1.76059 1.76781 1.77869 1.78724 1.79576 1.80123 1.81562 1.81767 1.82182 1.82696 1.84430 1.84855 1.85697 1.85769 1.86345 1.88088 1.89017 1.89196 1.90625 1.91713 1.92162 1.93062 1.93230 1.93611 1.94258 1.94955 1.95770 1.96669 1.97075 1.98216 1.98973 1.99525 2.00208 2.00468 2.01181 2.02681 2.03043 2.03663 2.04209 2.04536 2.05476 2.06168 2.06967 2.08548 2.08917 2.09475 2.09683 2.10243 2.10469 2.11398 2.12979 2.13516 2.15888 2.17326 2.19171 2.21115 2.21363 2.23191 2.23264 2.23585 2.24029 2.26510 2.26945 2.27291 2.28647 2.30875 2.32204 2.33645 2.33891 2.34697 2.36081 2.37072 2.39104 2.40299 2.41353 2.42050 2.42650 2.44409 2.46316 2.47593 2.48041 2.49202 2.49629 2.50654 2.51502 2.52579 2.53945 2.54319 2.55388 2.57564 2.58208 2.58909 2.60171 2.61132 2.62992 2.64312 2.65097 2.65915 2.67296 2.67669 2.68979 2.69910 2.70782 2.71383 2.72192 2.73332 2.74046 2.74835 2.75768 2.76360 2.76757 2.77206 2.77325 2.77712 2.78400 2.79027 2.79566 2.80533 2.80771 2.80905 2.81805 2.82647 2.83315 2.83869 2.84827 2.85289 2.86578 2.87108 2.88362 2.88960 2.89508 2.90021 2.90817 2.91243 2.93216 2.94177 2.94631 2.95504 2.96420 2.97180 2.98040 2.99020 3.00189 3.01111 3.02001 3.03814 3.05296 3.05947 3.07562 3.09888 3.10334 3.11146 3.11561 3.14453 3.15017 3.16154 3.17084 3.17262 3.18108 3.18930 3.20637 3.22194 3.24585 3.26449 3.26692 3.29594 3.30900 3.33721 3.35885 3.36307 3.38167 3.38552 3.40186 3.41445 3.44866 3.46417 3.52830 3.54790 3.55960 3.58247 3.59432 3.62970 3.65606 3.66666 3.67420 3.71122 3.71853 3.73500 3.80179 3.82234 3.83983 3.85821 3.86808 3.89694 3.96134 3.99691 4.00742 4.01957 4.02439 4.03854 4.09344 4.13123 4.14364 4.15551 4.15909 4.18037 4.18262 4.22952 4.24370 4.32110 4.36046 4.53460 4.56931 4.65336 4.84165 4.85281 5.09990 5.12995 5.15448 5.23422 5.43222 5.44361 5.65145 5.86520 5.87761 9.75778 9.82620 23.52940 23.60251 23.63142 23.77982 23.80967 23.86340 23.88966 23.94481 23.95863 23.96736 23.98274 23.99419 24.01551 24.02982 24.07105 24.08005 24.09403 24.09978 24.18134 24.18462 24.19659 24.34531 25.83963 25.95859 25.98771 26.21641 26.54558 26.59662 35.86976 49.93647 49.98434 50.01102 215.74888 215.82883 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 43 44 45 46 47 Cl Cl O O O N C C C C C C 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 0.360943 0.547265 0.140119 -0.329139 -0.020831 -0.350796 0.092458 0.893417 -0.408901 -0.521016 -0.379096 -1.539715 -0.085571 -0.378747 0.356190 0.627325 -0.410079 0.982043 -0.481770 -0.780808 -0.223106 -0.674503 -0.411043 -0.244897 0.117378 -0.040640 0.085400 -0.389090 0.201287 0.207545 0.172535 0.176803 0.141061 0.158441 0.172097 0.174525 0.198946 0.254564 0.225715 0.162343 0.175253 0.170798 0.169481 0.181742 0.170032 0.189489 0.164555 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.360943 0.547265 0.140119 -0.329139 -0.020831 -0.350796 0.092458 1.094703 -0.201356 -0.030616 0.125967 -1.340769 -0.085571 -0.378747 0.610754 0.627325 -0.410079 1.207758 -0.319428 -0.780808 -0.047853 -0.503705 -0.411043 -0.075416 0.299120 0.129392 0.274889 -0.224535 -0.00000 1.18996284e+00 -1.06608615e+00 -1.10888675e-01 4.31353739e+02 -1.53202522e+01 4.06909030e+02 2.94229042e+01 1.17399201e+01 4.38009923e+02 -6.0728 -0.0004 0.0010 0.0017 2.4630 8.2382 16.9539 20.8661 28.8575 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0823 20.6954 28.7285 31.3694 45.9967 50.5985 54.5355 63.0644 66.7385 78.9583 100.0921 109.8462 135.8737 143.2164 175.3983 197.1745 214.9358 224.6269 232.6862 239.6297 244.1186 256.9142 290.0438 303.1380 312.2518 332.0132 347.7060 370.2291 402.6838 416.3998 423.8084 428.8622 449.6584 472.1581 475.7046 494.3627 496.6866 531.5277 567.2904 580.1289 596.9849 626.6770 635.9795 646.2249 653.0529 661.3127 705.0790 707.9021 724.7129 758.4082 773.0931 799.5181 804.8534 820.0684 847.7331 856.0062 867.9281 892.5616 897.3228 912.3753 914.3739 931.9452 943.9907 962.9265 983.4478 992.6940 993.1291 997.0372 1003.8618 1011.3546 1015.0277 1015.6927 1019.8988 1035.7326 1043.9624 1074.8303 1095.5898 1102.1661 1104.7460 1126.0979 1150.9978 1174.7133 1176.0841 1183.8406 1189.9382 1239.6985 1240.8791 1258.4800 1275.1681 1293.6488 1307.3797 1316.1125 1321.5860 1342.4757 1344.4269 1350.3132 1360.4106 1371.0395 1413.7456 1421.0189 1447.9832 1468.0437 1472.3240 1478.8512 1480.1112 1490.2142 1499.9506 1517.3238 1520.9003 1622.7403 1627.6619 1638.5277 1641.4181 1670.0132 1688.6730 2313.1370 3027.0084 3033.5364 3085.0021 3088.3348 3094.9100 3112.9361 3150.3100 3173.2633 3181.2377 3181.3702 3181.9396 3183.1234 3191.6108 3192.4816 3192.5176 3199.1371 3201.8764 3203.7062 3231.1539 8.8588 5.9672 7.9701 5.6544 5.8691 10.3316 5.0072 8.3050 9.4614 5.3945 8.5076 5.1251 4.8441 3.6068 1.9958 2.4312 4.3546 2.1106 5.0572 4.7725 2.1082 5.3029 5.3390 3.5728 3.8117 5.0887 9.5769 4.9144 2.7132 4.6213 3.0078 5.2182 5.3446 4.2167 3.6343 3.7649 3.6211 4.0181 6.7767 7.3996 5.2340 6.0680 5.3730 6.4245 6.3710 4.6444 2.1902 1.8492 5.1808 4.1183 2.9412 1.5668 2.8177 6.7093 1.2607 3.9910 3.8401 1.8241 1.7041 1.9000 2.9657 1.5458 3.4482 3.4512 1.4858 1.3633 1.4839 1.3360 1.8078 1.4583 3.6031 5.6672 3.6508 2.4799 2.0578 1.4610 1.5067 1.6166 1.6624 2.0113 2.9491 1.3849 1.3685 1.1398 1.1331 2.8930 2.7448 2.2850 3.7411 2.4692 1.7983 1.2664 2.7642 1.3190 1.8476 1.4250 3.1310 1.5109 1.3061 1.2316 1.7226 2.7356 1.0615 2.2506 1.0535 1.0903 1.1540 2.4241 2.3835 5.8892 6.1117 6.1863 6.1160 7.2883 11.5508 12.6667 1.0375 1.0412 1.1022 1.1012 1.0847 1.1007 1.0952 1.0867 1.0881 1.0906 1.0901 1.0892 1.0930 1.0874 1.0913 1.0959 1.0971 1.0954 1.0899 0.0013 0.0015 0.0039 0.0033 0.0073 0.0156 0.0088 0.0195 0.0248 0.0198 0.0502 0.0364 0.0527 0.0436 0.0362 0.0557 0.1185 0.0627 0.1613 0.1615 0.0740 0.2062 0.2646 0.1934 0.2190 0.3305 0.6822 0.3969 0.2592 0.4721 0.3183 0.5655 0.6367 0.5539 0.4846 0.5421 0.5263 0.6688 1.2849 1.4673 1.0990 1.4040 1.2804 1.5807 1.6009 1.1967 0.6415 0.5460 1.6032 1.3956 1.0357 0.5901 1.0754 2.6585 0.5338 1.7230 1.7044 0.8562 0.8084 0.9319 1.4609 0.7910 1.8104 1.8854 0.8467 0.7916 0.8623 0.7825 1.0734 0.8788 2.1871 3.4446 2.2374 1.5674 1.3214 0.9944 1.0656 1.1571 1.1954 1.5027 2.3019 1.1260 1.1152 0.9412 0.9453 2.6196 2.4902 2.1322 3.5841 2.4347 1.8110 1.2925 2.8445 1.4005 1.9676 1.5309 3.4140 1.6734 1.5381 1.4653 2.1279 3.4736 1.3557 2.9000 1.3598 1.4265 1.5297 3.2881 3.2483 9.1370 9.5399 9.7856 9.7086 11.9761 19.4068 39.9316 5.6008 5.6451 6.1803 6.1884 6.1215 6.2844 6.4039 6.4474 6.4882 6.5032 6.5028 6.5020 6.5598 6.5298 6.5533 6.6085 6.6271 6.6244 6.7041 1.8351 1.0589 1.5508 1.4349 4.3627 0.6001 1.2555 1.7867 3.0432 1.4300 3.3519 0.6580 0.3418 1.9899 1.1542 0.5979 5.2788 1.0977 9.7466 6.0604 2.6865 7.2303 12.8520 1.2542 2.2760 0.1357 4.3151 0.8687 3.4515 3.9896 1.5323 19.0343 8.3171 6.3769 2.7729 23.9724 42.0345 20.8951 9.8509 1.7868 0.7622 3.6538 26.7326 34.1209 2.3664 2.3636 69.7770 64.9632 3.4612 33.6871 52.9759 69.7787 55.7043 69.6041 2.0404 67.9990 70.6930 88.7561 73.5177 23.7860 84.7467 8.4845 17.4821 121.9006 24.2397 0.5083 18.1734 1.7065 68.9510 5.0003 10.4599 5.8902 29.6748 192.4860 29.1771 90.3284 23.1713 2.1104 21.0510 188.3129 44.3149 36.7028 47.8482 5.5684 12.3400 150.9808 295.1885 215.0549 534.2565 93.2579 31.1134 24.7193 8.2135 18.6040 0.3288 0.5381 71.0359 24.2974 14.1025 8.2602 32.2896 56.1669 2.7604 9.0236 6.9204 15.7282 7.4098 210.3453 81.8561 240.5993 15.8077 23.1081 48.8779 48.7647 1001.1094 24.8784 30.3831 65.7172 13.2805 65.4968 3.1477 37.1381 17.6905 0.3857 3.3329 1.4636 9.8268 9.6670 23.5280 4.8280 7.9057 8.8581 6.6556 0.5840 4.7909 -0.13 0.19 -0.11 -0.10 -0.12 0.05 0.00 -0.01 0.05 0.06 -0.01 -0.04 0.01 0.03 0.11 -0.10 0.18 -0.22 -0.04 -0.04 0.09 -0.04 -0.05 0.10 -0.00 -0.04 0.08 -0.06 -0.01 0.08 -0.05 -0.07 0.10 -0.04 -0.10 0.11 0.02 -0.02 0.03 -0.08 -0.02 0.03 0.04 0.00 -0.06 0.04 -0.01 -0.02 -0.04 0.10 -0.15 0.02 0.01 0.02 0.06 -0.05 -0.03 0.02 -0.00 0.05 0.06 -0.06 0.00 0.04 -0.04 0.04 0.07 0.02 0.03 0.15 -0.01 0.04 0.03 0.03 -0.05 0.20 -0.02 -0.04 0.08 0.02 -0.12 0.17 -0.01 -0.11 -0.05 -0.02 0.08 0.02 -0.06 0.09 -0.04 -0.01 0.09 -0.10 -0.03 0.06 -0.07 0.03 0.07 -0.03 -0.09 0.11 -0.08 -0.07 0.11 -0.03 -0.05 0.09 -0.02 -0.22 0.19 0.11 -0.05 -0.11 0.00 0.04 0.03 0.07 -0.07 -0.07 0.07 -0.09 -0.01 0.04 -0.05 0.07 0.18 -0.02 0.10 -0.03 0.05 -0.05 0.27 -0.04 -0.03 0.06 0.03 -0.18 0.21 -0.02 -0.17 0.04 0.02 -0.03 0.04 -0.08 0.14 -0.00 -0.01 -0.06 -0.01 -0.01 -0.03 0.07 -0.04 -0.10 0.09 -0.07 0.09 -0.05 0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.02 -0.03 -0.07 0.03 -0.03 -0.07 0.02 0.01 -0.00 -0.05 0.06 -0.01 -0.01 -0.05 0.02 -0.04 0.05 -0.02 -0.01 0.01 -0.04 -0.00 0.02 0.04 -0.04 0.05 0.04 -0.03 -0.05 -0.17 0.03 0.10 -0.01 -0.02 -0.03 -0.21 0.05 0.12 -0.13 0.02 0.06 0.06 0.00 -0.08 0.06 0.14 -0.06 0.06 -0.08 -0.10 0.06 0.20 -0.05 0.06 -0.02 -0.10 0.06 0.12 -0.07 -0.01 -0.02 -0.00 -0.00 -0.02 -0.03 -0.09 0.06 -0.07 -0.08 0.06 0.01 -0.05 0.01 -0.04 -0.05 0.01 0.03 -0.08 0.03 0.04 -0.08 0.04 -0.01 -0.01 -0.08 0.11 -0.06 0.00 0.03 0.14 -0.06 -0.11 -0.24 0.05 0.15 -0.31 0.07 0.19 -0.17 0.03 0.07 0.06 0.20 -0.05 0.06 -0.18 -0.12 0.06 0.31 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8012,-.2714,2.6538;-4.0318,1.5413,3.2213;1.589,1.2951,.0174;2.137,3.4815,-.0338;.9836,-3.5601,-.8336;3.8677,1.475,-2.5099;-1.0988,2.3467,-1.1106;-1.1789,1.7324,.2666;-.1695,2.8597,.001;-.5504,1.4869,-2.2332;-2.1617,3.3234,-1.5756;-2.3027,1.9772,1.1834;1.2843,2.6129,-.0032;-2.6533,1.1884,2.1972;2.9682,.8862,-.113;2.9879,-.6128,.1124;3.4642,1.2338,-1.4559;2.0153,-1.387,-.5199;3.9266,-1.199,.957;1.9544,-2.7503,-.2617;3.8798,-2.5798,1.168;2.8925,-3.3598,.5724;-.203,-2.9459,-1.2553;-.5482,-3.0311,-2.598;-1.0212,-2.2955,-.3339;-1.7423,-2.4479,-3.0273;-2.2029,-1.706,-.7752;-2.5668,-1.7813,-2.1213;-.7279,.7518,.341;-.4137,3.8457,.3755;-.0633,2.1139,-2.9861;-1.3742,.9539,-2.7154;.1677,.7479,-1.8839;-2.487,4.0049,-.7884;-3.0355,2.7761,-1.9426;-1.7704,3.9268,-2.3997;-2.9046,2.8659,1.0328;3.587,1.405,.6223;1.2965,-.9251,-1.181;4.6751,-.59,1.4498;4.6051,-3.0481,1.8228;2.8312,-4.4258,.755;.1142,-3.5378,-3.2894;-.7185,-2.2392,.7041;-2.0185,-2.5071,-4.0738;-2.8367,-1.1844,-.0673;-3.4854,-1.3179,-2.4617; Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8012,-.2714,2.6538;-4.0318,1.5413,3.2213;1.589,1.2951,.0174;2.137,3.4815,-.0338;.9836,-3.5601,-.8336;3.8677,1.475,-2.5099;-1.0988,2.3467,-1.1106;-1.1789,1.7324,.2666;-.1695,2.8597,.001;-.5504,1.4869,-2.2332;-2.1617,3.3234,-1.5756;-2.3027,1.9772,1.1834;1.2843,2.6129,-.0032;-2.6533,1.1884,2.1972;2.9682,.8862,-.113;2.9879,-.6128,.1124;3.4642,1.2338,-1.4559;2.0153,-1.387,-.5199;3.9266,-1.199,.957;1.9544,-2.7503,-.2617;3.8798,-2.5798,1.168;2.8925,-3.3598,.5724;-.203,-2.9459,-1.2553;-.5482,-3.0311,-2.598;-1.0212,-2.2955,-.3339;-1.7423,-2.4479,-3.0273;-2.2029,-1.706,-.7752;-2.5668,-1.7813,-2.1213;-.7279,.7518,.341;-.4137,3.8457,.3755;-.0633,2.1139,-2.9861;-1.3742,.9539,-2.7154;.1677,.7479,-1.8839;-2.487,4.0049,-.7884;-3.0355,2.7761,-1.9426;-1.7704,3.9268,-2.3997;-2.9046,2.8659,1.0328;3.587,1.405,.6223;1.2965,-.9251,-1.181;4.6751,-.59,1.4498;4.6051,-3.0481,1.8228;2.8312,-4.4258,.755;.1142,-3.5378,-3.2894;-.7185,-2.2392,.7041;-2.0185,-2.5071,-4.0738;-2.8367,-1.1844,-.0673;-3.4854,-1.3179,-2.4617; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-zeta CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2932.2343067737 47 47 47 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 -0.0610558981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929742 0.000000 4.571474 6.474484 0.000000 6.067712 7.239744 2.254582 0.000000 5.543687 8.223140 4.966330 7.180173 0.000000 7.864505 9.759769 3.407647 3.626669 6.039922 0.000000 4.638825 5.293050 3.098763 3.594048 6.269275 5.232975 0.000000 3.178279 4.111671 2.813313 3.760964 5.822142 5.765717 1.510073 0.000000 4.416291 5.198617 2.353825 2.389086 6.575734 4.951900 1.536972 1.536312 0.000000 5.342182 6.471033 3.111062 4.004647 5.457533 4.426747 1.516635 2.589186 2.649719 0.000000 5.562501 5.448310 4.551872 4.569522 7.604415 6.375208 1.516600 2.625078 2.582564 2.530118 0.000000 2.733098 2.707885 4.119511 4.843090 6.747578 7.208817 2.616949 1.470878 2.593737 3.870924 3.073229 0.000000 4.989912 6.309210 1.352728 1.217571 6.235926 3.775292 2.641227 2.629723 1.474579 3.099445 3.853834 3.831275 0.000000 1.750875 1.753191 4.770722 5.760403 6.705243 8.047475 3.833972 2.489356 3.712876 4.913153 4.362830 1.331462 4.730234 0.000000 5.634030 7.781126 1.444375 2.726299 4.922174 2.626930 4.434848 4.249494 3.708428 4.151572 5.864667 5.536514 2.414338 6.085120 0.000000 5.432347 7.973741 2.367688 4.184333 3.687697 3.465454 5.191814 4.783892 4.694617 4.735985 6.697856 5.987087 3.649764 6.277958 1.515983 0.000000 6.846842 8.840781 2.385456 2.972488 5.433488 1.154117 4.709345 4.977285 4.239026 4.096886 6.002557 6.385540 2.960418 7.125276 1.473105 2.469085 0.000000 5.087509 7.690163 2.768476 4.894273 2.425935 3.947470 4.897645 4.533442 4.804086 4.216298 6.383574 5.732742 4.098915 5.984196 2.498241 1.394750 3.137547 0.000000 6.045461 8.716225 3.545155 5.108051 4.176407 4.378707 6.488582 5.927596 5.845118 6.118392 7.995903 6.996019 4.736564 7.108639 2.532184 1.392204 3.457554 2.422789 0.000000 5.361857 8.147572 4.071461 6.238637 1.387557 5.154396 6.001794 5.494614 6.004299 5.302269 7.453751 6.523813 5.411091 6.541370 3.778090 2.403552 4.424772 1.388820 2.789512 0.000000 6.309526 9.153824 4.646115 6.420353 3.654506 5.474267 7.365335 6.708042 6.880870 6.908828 8.881152 7.680473 5.922201 7.611788 3.805937 2.403904 4.647670 2.783545 1.397533 2.404248 0.000000 5.991763 8.887229 4.865744 6.909554 2.379214 5.816041 7.164261 6.526873 6.955878 6.573794 8.650102 7.473076 6.212175 7.353996 4.301652 2.786901 5.053916 2.419593 2.426166 1.395445 1.392131 0.000000 4.998891 7.405063 4.776814 6.948367 1.401102 6.139135 5.369876 5.015500 5.940105 4.552698 6.576041 5.881624 5.889054 5.917448 5.103571 4.182838 5.564058 2.809220 4.999979 2.383230 4.761911 3.618527 0.000000 6.063592 8.179591 5.488523 7.496580 2.395696 6.309688 5.606787 5.594084 6.449737 4.532698 6.635395 6.516126 6.476542 6.725211 5.821045 5.069333 5.965955 3.686783 6.001494 3.435062 5.830357 4.690119 1.388909 0.000000 3.692169 6.035250 4.453034 6.590773 2.422397 6.546207 4.707387 4.075462 5.235810 4.258588 5.866459 4.711752 5.433001 4.605174 5.107557 4.370763 5.816655 3.174916 5.229693 3.010990 5.133852 4.155836 1.393375 2.427067 0.000000 6.084008 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3.262582 2.608850 7.632860 5.681239 2.219164 2.250229 1.082629 3.519599 2.671167 2.777123 2.132184 3.923701 4.520401 5.614071 5.021298 5.838073 6.680254 7.037091 7.768442 7.930240 6.987870 7.493298 6.211829 7.276875 5.945299 6.521738 3.109982 0.000000 6.365421 7.389753 3.524387 3.927755 6.158240 4.010938 2.154989 3.459747 3.080613 1.094186 2.802792 4.734814 3.310982 5.867765 4.353271 5.132732 3.944453 4.760112 6.514793 5.929008 7.405022 7.166609 5.349479 5.182318 5.233967 4.861124 4.904865 4.710405 3.656017 3.797654 0.000000 5.523785 6.530835 4.045440 5.090031 5.429282 5.271803 2.142735 3.088080 3.530203 1.093380 2.744798 4.136414 4.144429 5.081744 5.062922 5.429469 5.007480 4.667845 6.798581 5.551670 7.427806 6.900885 4.325768 4.071370 4.044086 3.435795 3.395012 3.042419 3.130521 4.340377 1.771312 0.000000 5.050356 6.657887 2.436092 3.843627 4.508678 3.822421 2.181286 2.721540 2.850623 1.087976 3.486291 4.125786 2.874392 4.980612 3.316269 3.713523 3.359484 3.135592 5.098121 4.249823 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7.352003 3.857441 3.403038 3.399303 2.152920 2.153987 1.083695 4.443253 6.644372 4.874740 3.111640 4.236298 5.668245 4.151227 5.518332 5.482092 8.181888 4.966004 9.078703 9.317006 7.739912 4.309303 4.304244 2.482866 2.484272 0.000000 C22H19Cl2NO3 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 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1818,-1.1921,-2.1004;5.0566,-.7393,-1.763;-.6777,1.8817,-.2911;-.1018,4.0503,-.0706;-2.759,-2.62,-.0309;-3.2505,3.1981,1.5144;1.6839,1.4627,1.671;1.8844,.8774,.2935;1.5093,2.3604,.4356;.4744,1.0018,2.4615;2.8793,1.7833,2.5474;3.2099,.5202,-.2347;.1948,2.8719,.0057;3.4368,-.3478,-1.2185;-2.0474,2.2166,-.6045;-2.7083,.9252,-1.0447;-2.7064,2.7779,.5874;-2.4739,-.225,-.2915;-3.4977,.8775,-2.1905;-2.9937,-1.4393,-.7209;-4.052,-.3444,-2.5814;-3.7968,-1.5073,-1.86;-1.6212,-2.6757,.7849;-1.7947,-2.9091,2.143;-.3522,-2.5289,.2285;-.6679,-2.9953,2.9635;.7637,-2.6034,1.0579;.6091,-2.8375,2.426;1.069,.2519,-.0449;2.2965,3.0895,.2915;.1391,1.7952,3.1362;.7481,.1334,3.0669;-.36,.7163,1.8244;3.7162,2.2041,1.9884;3.223,.8765,3.0547;2.5894,2.5091,3.3125;4.0819,.9916,.2038;-2.0807,2.9679,-1.3963;-1.8678,-.177,.6014;-3.6698,1.7741,-2.7741;-4.6685,-.3946,-3.4712;-4.198,-2.4635,-2.1737;-2.7957,-3.0113,2.5445;-.252,-2.3389,-.8327;-.7939,-3.1746,4.0251;1.7533,-2.4743,.6351;1.4799,-2.891,3.0689; 0.1791324 0.1256197 0.1072713 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= 746 RedAO= T EigKep= 1.13D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.68D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96054653559 -2050.96054653551 0.000000000088 -2050.96054654 2 2.043975983123e+03 -1.068199658910e+04 3.654870057607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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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1.71428 1.72065 1.73185 1.73801 1.74351 1.75301 1.75693 1.76059 1.76781 1.77869 1.78724 1.79576 1.80123 1.81562 1.81767 1.82182 1.82696 1.84430 1.84855 1.85697 1.85769 1.86345 1.88088 1.89017 1.89196 1.90625 1.91713 1.92162 1.93062 1.93230 1.93611 1.94258 1.94955 1.95770 1.96669 1.97075 1.98216 1.98973 1.99525 2.00208 2.00468 2.01181 2.02681 2.03043 2.03663 2.04209 2.04537 2.05476 2.06168 2.06967 2.08548 2.08917 2.09475 2.09683 2.10243 2.10469 2.11398 2.12979 2.13516 2.15888 2.17326 2.19171 2.21115 2.21363 2.23191 2.23264 2.23585 2.24029 2.26510 2.26945 2.27291 2.28647 2.30875 2.32204 2.33645 2.33891 2.34697 2.36081 2.37072 2.39104 2.40299 2.41353 2.42050 2.42650 2.44409 2.46316 2.47593 2.48041 2.49202 2.49629 2.50654 2.51502 2.52579 2.53945 2.54319 2.55388 2.57564 2.58208 2.58909 2.60171 2.61132 2.62992 2.64312 2.65097 2.65915 2.67296 2.67669 2.68979 2.69910 2.70782 2.71383 2.72192 2.73332 2.74046 2.74835 2.75768 2.76360 2.76757 2.77206 2.77325 2.77712 2.78400 2.79027 2.79566 2.80533 2.80771 2.80905 2.81805 2.82647 2.83315 2.83869 2.84827 2.85289 2.86578 2.87108 2.88362 2.88960 2.89508 2.90021 2.90817 2.91243 2.93216 2.94177 2.94631 2.95504 2.96420 2.97180 2.98040 2.99020 3.00189 3.01111 3.02001 3.03814 3.05296 3.05947 3.07562 3.09888 3.10334 3.11146 3.11561 3.14453 3.15017 3.16154 3.17084 3.17262 3.18108 3.18930 3.20637 3.22194 3.24585 3.26449 3.26692 3.29594 3.30900 3.33721 3.35885 3.36307 3.38167 3.38552 3.40186 3.41445 3.44866 3.46417 3.52830 3.54790 3.55960 3.58247 3.59432 3.62970 3.65606 3.66666 3.67420 3.71122 3.71853 3.73500 3.80179 3.82234 3.83983 3.85821 3.86808 3.89694 3.96134 3.99691 4.00742 4.01957 4.02439 4.03854 4.09344 4.13123 4.14364 4.15551 4.15909 4.18037 4.18262 4.22952 4.24370 4.32110 4.36046 4.53460 4.56931 4.65336 4.84165 4.85281 5.09990 5.12995 5.15448 5.23422 5.43222 5.44361 5.65145 5.86520 5.87761 9.75778 9.82620 23.52940 23.60251 23.63142 23.77982 23.80967 23.86340 23.88966 23.94481 23.95863 23.96736 23.98274 23.99419 24.01551 24.02982 24.07105 24.08005 24.09403 24.09978 24.18134 24.18462 24.19659 24.34531 25.83963 25.95859 25.98771 26.21641 26.54558 26.59662 35.86976 49.93647 49.98434 50.01102 215.74888 215.82883 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 43 44 45 46 47 Cl Cl O O O N C C C C C C 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 0.360943 0.547265 0.140119 -0.329139 -0.020831 -0.350796 0.092458 0.893417 -0.408901 -0.521016 -0.379096 -1.539715 -0.085571 -0.378747 0.356190 0.627325 -0.410079 0.982043 -0.481770 -0.780808 -0.223106 -0.674503 -0.411043 -0.244897 0.117378 -0.040640 0.085400 -0.389090 0.201287 0.207545 0.172535 0.176803 0.141061 0.158441 0.172097 0.174525 0.198946 0.254564 0.225715 0.162343 0.175253 0.170798 0.169481 0.181742 0.170032 0.189489 0.164555 -0.00000 3.0246 -2.7097 -0.2819 4.0706 -179.9882 -210.2457 -167.4412 15.1965 28.4878 -13.9455 5.9035 -24.3540 18.4505 15.1965 28.4878 -13.9455 60.5465 -94.3655 0.2014 62.2835 -6.3578 -43.8346 -19.3742 -25.0947 -38.4872 42.8475 -7753.4347 -5552.8887 -2892.6831 266.3589 348.7786 147.9282 -95.9129 129.4773 -113.9488 -2143.1436 -1681.7033 -1233.1732 -126.7300 156.4876 89.0222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction Cypermethrin-zeta CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9605465 RMSD=1.257e-09 Dipole=-1.4801213,-0.3728443,0.4848457 Quadrupole=2.5751579,-2.639672,0.0645141,-19.0938712,24.0165496,1.7914151 PG=C01 [X(C22H19Cl2N1O3)] 0 -1.8011867083 -0.2714273865 2.6538232666 0 -4.0317818718 1.5412539164 3.2212925095 0 1.5890245098 1.2951394635 0.017403859 0 2.1369708574 3.4815222042 -0.0338167516 0 0.9835902837 -3.5601403097 -0.8335619021 0 3.8677211303 1.4749705934 -2.5098987059 0 -1.0987645196 2.3467097875 -1.1105698988 0 -1.1789136749 1.7323686569 0.2665580719 0 -0.1695061415 2.8596825311 0.0010144609 0 -0.5503509855 1.4869222404 -2.2331513918 0 -2.1616715769 3.3234468175 -1.5756391885 0 -2.3027130619 1.9771716582 1.1834162207 0 1.2842750229 2.6129318332 -0.0031718957 0 -2.6532674262 1.188360743 2.1971619783 0 2.9681511468 0.8862250027 -0.1130435798 0 2.9878842745 -0.6127666607 0.11243018 0 3.4641553585 1.2338482796 -1.4558680149 0 2.0152810537 -1.3870287952 -0.519937258 0 3.9266305424 -1.1990343246 0.9569884164 0 1.9543878772 -2.7502764367 -0.2617342793 0 3.8798275413 -2.5797587102 1.1679565558 0 2.8924968295 -3.3597990879 0.5723530807 0 -0.2029792824 -2.9459429065 -1.2553462807 0 -0.5481611348 -3.0310685314 -2.597981973 0 -1.0211868365 -2.2955233893 -0.333942637 0 -1.7422727331 -2.4478743809 -3.0272649141 0 -2.2029031091 -1.7060009052 -0.7751850416 0 -2.5667720171 -1.78130662 -2.1213451808 0 -0.72790261 0.7518087285 0.3410022579 0 -0.4137015105 3.8456858737 0.3755148303 0 -0.0632649242 2.1138974747 -2.9860736886 0 -1.3742393576 0.9538863189 -2.7153965711 0 0.1676707514 0.7479108262 -1.8838684243 0 -2.4870312827 4.0049029127 -0.7883910039 0 -3.0354591948 2.7760793659 -1.9425659298 0 -1.7704182886 3.9268068095 -2.3996640582 0 -2.9046045928 2.8658941678 1.0328410974 0 3.5869863745 1.4050088293 0.6222556313 0 1.2965427278 -0.9250883868 -1.1809959924 0 4.675080989 -0.590016559 1.4498305833 0 4.6051266757 -3.0480640521 1.822814962 0 2.8312430164 -4.4258461615 0.7550377172 0 0.1142192751 -3.5378141484 -3.2894015596 0 -0.7185144449 -2.2391963152 0.7040984735 0 -2.0184984695 -2.5070699229 -4.0737827705 0 -2.8366802245 -1.1844169848 -0.0673321649 0 -3.4853693392 -1.3179128291 -2.4616982708 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8012,-.2714,2.6538;-4.0318,1.5413,3.2213;1.589,1.2951,.0174;2.137,3.4815,-.0338;.9836,-3.5601,-.8336;3.8677,1.475,-2.5099;-1.0988,2.3467,-1.1106;-1.1789,1.7324,.2666;-.1695,2.8597,.001;-.5504,1.4869,-2.2332;-2.1617,3.3234,-1.5756;-2.3027,1.9772,1.1834;1.2843,2.6129,-.0032;-2.6533,1.1884,2.1972;2.9682,.8862,-.113;2.9879,-.6128,.1124;3.4642,1.2338,-1.4559;2.0153,-1.387,-.5199;3.9266,-1.199,.957;1.9544,-2.7503,-.2617;3.8798,-2.5798,1.168;2.8925,-3.3598,.5724;-.203,-2.9459,-1.2553;-.5482,-3.0311,-2.598;-1.0212,-2.2955,-.3339;-1.7423,-2.4479,-3.0273;-2.2029,-1.706,-.7752;-2.5668,-1.7813,-2.1213;-.7279,.7518,.341;-.4137,3.8457,.3755;-.0633,2.1139,-2.9861;-1.3742,.9539,-2.7154;.1677,.7479,-1.8839;-2.487,4.0049,-.7884;-3.0355,2.7761,-1.9426;-1.7704,3.9268,-2.3997;-2.9046,2.8659,1.0328;3.587,1.405,.6223;1.2965,-.9251,-1.181;4.6751,-.59,1.4498;4.6051,-3.0481,1.8228;2.8312,-4.4258,.755;.1142,-3.5378,-3.2894;-.7185,-2.2392,.7041;-2.0185,-2.5071,-4.0738;-2.8367,-1.1844,-.0673;-3.4854,-1.3179,-2.4617; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-zeta CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2932.2343067737 47 47 47 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 -0.0610558981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929742 0.000000 4.571474 6.474484 0.000000 6.067712 7.239744 2.254582 0.000000 5.543687 8.223140 4.966330 7.180173 0.000000 7.864505 9.759769 3.407647 3.626669 6.039922 0.000000 4.638825 5.293050 3.098763 3.594048 6.269275 5.232975 0.000000 3.178279 4.111671 2.813313 3.760964 5.822142 5.765717 1.510073 0.000000 4.416291 5.198617 2.353825 2.389086 6.575734 4.951900 1.536972 1.536312 0.000000 5.342182 6.471033 3.111062 4.004647 5.457533 4.426747 1.516635 2.589186 2.649719 0.000000 5.562501 5.448310 4.551872 4.569522 7.604415 6.375208 1.516600 2.625078 2.582564 2.530118 0.000000 2.733098 2.707885 4.119511 4.843090 6.747578 7.208817 2.616949 1.470878 2.593737 3.870924 3.073229 0.000000 4.989912 6.309210 1.352728 1.217571 6.235926 3.775292 2.641227 2.629723 1.474579 3.099445 3.853834 3.831275 0.000000 1.750875 1.753191 4.770722 5.760403 6.705243 8.047475 3.833972 2.489356 3.712876 4.913153 4.362830 1.331462 4.730234 0.000000 5.634030 7.781126 1.444375 2.726299 4.922174 2.626930 4.434848 4.249494 3.708428 4.151572 5.864667 5.536514 2.414338 6.085120 0.000000 5.432347 7.973741 2.367688 4.184333 3.687697 3.465454 5.191814 4.783892 4.694617 4.735985 6.697856 5.987087 3.649764 6.277958 1.515983 0.000000 6.846842 8.840781 2.385456 2.972488 5.433488 1.154117 4.709345 4.977285 4.239026 4.096886 6.002557 6.385540 2.960418 7.125276 1.473105 2.469085 0.000000 5.087509 7.690163 2.768476 4.894273 2.425935 3.947470 4.897645 4.533442 4.804086 4.216298 6.383574 5.732742 4.098915 5.984196 2.498241 1.394750 3.137547 0.000000 6.045461 8.716225 3.545155 5.108051 4.176407 4.378707 6.488582 5.927596 5.845118 6.118392 7.995903 6.996019 4.736564 7.108639 2.532184 1.392204 3.457554 2.422789 0.000000 5.361857 8.147572 4.071461 6.238637 1.387557 5.154396 6.001794 5.494614 6.004299 5.302269 7.453751 6.523813 5.411091 6.541370 3.778090 2.403552 4.424772 1.388820 2.789512 0.000000 6.309526 9.153824 4.646115 6.420353 3.654506 5.474267 7.365335 6.708042 6.880870 6.908828 8.881152 7.680473 5.922201 7.611788 3.805937 2.403904 4.647670 2.783545 1.397533 2.404248 0.000000 5.991763 8.887229 4.865744 6.909554 2.379214 5.816041 7.164261 6.526873 6.955878 6.573794 8.650102 7.473076 6.212175 7.353996 4.301652 2.786901 5.053916 2.419593 2.426166 1.395445 1.392131 0.000000 4.998891 7.405063 4.776814 6.948367 1.401102 6.139135 5.369876 5.015500 5.940105 4.552698 6.576041 5.881624 5.889054 5.917448 5.103571 4.182838 5.564058 2.809220 4.999979 2.383230 4.761911 3.618527 0.000000 6.063592 8.179591 5.488523 7.496580 2.395696 6.309688 5.606787 5.594084 6.449737 4.532698 6.635395 6.516126 6.476542 6.725211 5.821045 5.069333 5.965955 3.686783 6.001494 3.435062 5.830357 4.690119 1.388909 0.000000 3.692169 6.035250 4.453034 6.590773 2.422397 6.546207 4.707387 4.075462 5.235810 4.258588 5.866459 4.711752 5.433001 4.605174 5.107557 4.370763 5.816655 3.174916 5.229693 3.010990 5.133852 4.155836 1.393375 2.427067 0.000000 6.084008 7.758832 5.863250 7.692009 3.671484 6.865014 5.203447 5.351736 6.309852 4.187352 5.965841 6.133919 6.626982 6.430144 6.465060 5.966548 6.567440 4.640183 7.040621 4.626544 7.016074 5.938851 2.399415 1.396532 2.792340 0.000000 3.738646 5.464549 4.900383 6.804008 3.687137 7.069674 4.213795 3.735796 5.057930 3.879607 5.092914 4.172750 5.604426 4.173129 5.822188 5.378410 6.420405 4.237921 6.389728 4.317084 6.445065 5.523949 2.401605 2.795812 1.392367 2.415454 0.000000 5.066369 6.459833 5.595481 7.360730 4.174651 7.221982 4.496358 4.469245 5.638269 3.841845 5.149797 5.011720 6.215026 5.241747 6.464083 6.099954 6.775404 4.869823 7.209678 4.983768 7.281187 6.288980 2.773779 2.421544 2.418276 1.394562 1.396502 0.000000 2.747379 4.453641 2.401682 3.974836 4.785573 5.456222 2.188221 1.081874 2.206928 2.682943 3.513194 2.165919 2.762443 2.709785 3.726263 3.965020 4.586333 3.583420 5.084280 4.452255 5.745813 5.483259 4.061679 4.793756 3.134932 4.755223 3.076090 3.982621 0.000000 4.905754 5.147753 3.262582 2.608850 7.632860 5.681239 2.219164 2.250229 1.082629 3.519599 2.671167 2.777123 2.132184 3.923701 4.520401 5.614071 5.021298 5.838073 6.680254 7.037091 7.768442 7.930240 6.987870 7.493298 6.211829 7.276875 5.945299 6.521738 3.109982 0.000000 6.365421 7.389753 3.524387 3.927755 6.158240 4.010938 2.154989 3.459747 3.080613 1.094186 2.802792 4.734814 3.310982 5.867765 4.353271 5.132732 3.944453 4.760112 6.514793 5.929008 7.405022 7.166609 5.349479 5.182318 5.233967 4.861124 4.904865 4.710405 3.656017 3.797654 0.000000 5.523785 6.530835 4.045440 5.090031 5.429282 5.271803 2.142735 3.088080 3.530203 1.093380 2.744798 4.136414 4.144429 5.081744 5.062922 5.429469 5.007480 4.667845 6.798581 5.551670 7.427806 6.900885 4.325768 4.071370 4.044086 3.435795 3.395012 3.042419 3.130521 4.340377 1.771312 0.000000 5.050356 6.657887 2.436092 3.843627 4.508678 3.822421 2.181286 2.721540 2.850623 1.087976 3.486291 4.125786 2.874392 4.980612 3.316269 3.713523 3.359484 3.135592 5.098121 4.249823 5.845265 5.507357 3.765233 3.911912 3.616372 3.894648 3.587545 3.732360 2.398357 3.878017 1.770341 1.763902 0.000000 5.532289 4.953118 4.960479 4.714309 8.323289 7.053157 2.186479 2.826394 2.702890 3.489741 1.090872 2.834377 4.095962 4.107806 6.319910 7.218660 6.598552 7.029638 8.441704 8.101606 9.366000 9.221160 7.331384 7.519224 6.484643 6.870630 5.717983 5.938295 3.866870 2.383007 3.778936 3.776289 4.342293 0.000000 5.651329 5.402119 5.236460 5.558328 7.584875 7.047599 2.151130 3.068603 3.463839 2.814628 1.094418 3.308615 4.737929 4.450199 6.554543 7.210267 6.697786 6.698158 8.525235 7.633111 9.283401 8.894632 6.421585 6.351314 5.689123 5.489863 4.705844 4.584910 3.825856 3.659395 3.218902 2.584048 3.791695 1.772823 0.000000 6.569920 6.511511 4.904462 4.589466 8.129675 6.149168 2.146995 3.503452 3.076513 2.733007 1.093682 4.113743 4.098853 5.423036 6.076826 7.039871 5.961840 6.789826 8.366465 7.939041 9.326767 9.147146 7.141500 7.067197 6.598935 6.405563 5.878307 5.770113 4.321887 3.090126 2.558298 3.015775 3.758672 1.765173 1.770153 0.000000 3.699716 2.795446 4.867349 5.189821 7.739214 7.768531 2.850407 2.202289 2.923263 4.255676 2.750541 1.083870 4.322502 2.057409 6.302492 6.904322 7.029819 6.686086 7.949539 7.538376 8.700685 8.519254 6.805294 7.315044 5.661766 6.787607 4.966243 5.626677 3.112239 2.756205 4.978994 4.477396 4.736235 2.188286 2.979637 3.767493 0.000000 5.997509 8.051036 2.090399 2.616273 5.792217 3.145488 5.083871 4.790354 4.075936 5.027685 6.446566 5.943974 2.674456 6.439568 1.092135 2.165702 2.088775 3.401520 2.647347 4.551177 4.032607 4.815413 6.067949 6.866452 5.986945 7.520952 6.719676 7.453100 4.373104 4.692898 5.181399 5.996432 4.290006 6.755965 7.232906 6.647800 6.666597 0.000000 4.972830 7.338531 2.539905 4.630395 2.676219 3.759950 4.055505 3.909652 4.227403 3.214941 5.492271 5.193092 3.728942 5.610670 2.686197 2.152007 3.071662 1.080265 3.400498 2.146885 3.863790 3.398399 2.517528 3.137823 2.822669 3.868073 3.608411 4.067255 3.037572 5.301693 3.787191 3.608048 2.137126 6.226908 5.748467 5.867903 6.076369 3.731917 0.000000 6.594933 9.137278 3.889653 5.022016 5.259527 4.538222 6.965436 6.408031 6.121235 6.721843 8.438593 7.439828 4.885454 7.577983 2.745082 2.153089 3.638119 3.404372 1.083501 3.872770 2.161239 3.408705 6.055068 7.044557 6.207904 8.042291 7.314560 8.161918 5.676463 6.835592 7.031381 7.505134 5.763709 8.798794 9.071460 8.761550 8.340793 2.418462 4.295118 0.000000 7.031439 9.879968 5.587468 7.223183 4.520408 6.306664 8.381092 7.663524 7.811373 7.974705 9.896221 8.566217 6.812427 8.412593 4.680370 3.386970 5.512382 3.867147 2.151493 3.385327 1.083609 2.143347 5.709938 6.789706 6.072341 8.010804 7.409454 8.282343 6.713867 8.649110 8.459618 8.506691 6.916642 10.337381 10.318783 10.350156 9.591404 4.723114 4.947387 2.487169 0.000000 6.505689 9.422834 5.900584 7.976890 2.585907 6.823030 8.049408 7.365024 7.915300 7.438097 9.508564 8.218251 7.246543 7.979906 5.384274 3.870020 6.109077 3.394962 3.413645 2.147146 2.162885 1.083320 3.929155 4.960697 4.534906 6.255816 5.922986 6.663763 6.296591 8.893365 8.071080 7.659734 6.389539 10.086810 9.672796 10.044613 9.281519 5.881127 4.284721 4.312315 2.486985 0.000000 7.046984 9.239881 6.038829 7.997590 2.605274 6.310659 6.391108 6.487825 7.199674 5.177383 7.429237 7.500849 7.071069 7.752296 6.148683 5.327881 6.111684 3.988715 6.167349 3.629491 5.913182 4.760637 2.142033 1.083328 3.401054 2.168697 3.878902 3.411362 5.682417 8.259926 5.662628 4.766588 4.510634 8.361468 7.183293 7.750100 8.294731 7.196713 3.559438 7.207724 6.822233 4.952606 0.000000 2.974176 5.621905 4.276425 6.436221 2.646971 6.719998 4.946529 4.022031 5.176321 4.747597 6.182468 4.529590 5.296654 4.209591 4.901784 4.090567 5.849976 3.114176 4.766892 2.887636 4.634209 3.783188 2.145854 3.399973 1.082734 3.874881 2.162403 3.407176 3.012978 6.101366 5.744227 4.724267 4.050396 6.659125 6.125851 6.982796 5.563184 5.641300 3.056291 5.689181 5.499723 4.169510 4.281109 0.000000 7.092673 8.582561 6.648972 8.333816 4.540983 7.276672 5.760705 6.125055 6.987473 4.636308 6.344773 6.915731 7.327524 7.306428 7.215856 6.795339 7.134945 5.491419 7.897099 5.511324 7.891221 6.814074 3.381169 2.148128 3.876311 1.083976 3.399480 2.153915 5.637043 7.920172 5.134140 3.773394 4.491098 7.308838 5.786878 6.652743 7.465356 8.293286 4.675508 8.887598 8.884534 7.107686 2.495230 4.958817 0.000000 3.051309 4.435381 5.073681 6.819774 4.563511 7.614951 4.071554 3.371544 4.844918 4.129664 4.801194 3.441676 5.604128 3.285064 6.163255 5.855310 6.890324 4.877236 6.840455 5.044209 6.970251 6.161571 3.383893 3.879643 2.145147 3.399302 1.083872 2.155945 2.891825 5.600792 5.204783 3.704500 4.007470 5.250831 4.386519 5.718505 4.197620 6.960183 4.288476 7.686459 7.901033 6.580920 4.962662 2.488833 4.297729 0.000000 5.486362 6.385122 6.222818 7.780739 5.258328 7.865778 4.577214 4.697588 5.874709 4.066161 4.907086 5.054020 6.651722 5.355257 7.212651 7.001884 7.471216 5.833727 8.163289 6.040072 8.307393 7.352003 3.857441 3.403038 3.399303 2.152920 2.153987 1.083695 4.443253 6.644372 4.874740 3.111640 4.236298 5.668245 4.151227 5.518332 5.482092 8.181888 4.966004 9.078703 9.317006 7.739912 4.309303 4.304244 2.482866 2.484272 0.000000 C22H19Cl2NO3 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 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1818,-1.1921,-2.1004;5.0566,-.7393,-1.763;-.6777,1.8817,-.2911;-.1018,4.0503,-.0706;-2.759,-2.62,-.0309;-3.2505,3.1981,1.5144;1.6839,1.4627,1.671;1.8844,.8774,.2935;1.5093,2.3604,.4356;.4744,1.0018,2.4615;2.8793,1.7833,2.5474;3.2099,.5202,-.2347;.1948,2.8719,.0057;3.4368,-.3478,-1.2185;-2.0474,2.2166,-.6045;-2.7083,.9252,-1.0447;-2.7064,2.7779,.5874;-2.4739,-.225,-.2915;-3.4977,.8775,-2.1905;-2.9937,-1.4393,-.7209;-4.052,-.3444,-2.5814;-3.7968,-1.5073,-1.86;-1.6212,-2.6757,.7849;-1.7947,-2.9091,2.143;-.3522,-2.5289,.2285;-.6679,-2.9953,2.9635;.7637,-2.6034,1.0579;.6091,-2.8375,2.426;1.069,.2519,-.0449;2.2965,3.0895,.2915;.1391,1.7952,3.1362;.7481,.1334,3.0669;-.36,.7163,1.8244;3.7162,2.2041,1.9884;3.223,.8765,3.0547;2.5894,2.5091,3.3125;4.0819,.9916,.2038;-2.0807,2.9679,-1.3963;-1.8678,-.177,.6014;-3.6698,1.7741,-2.7741;-4.6685,-.3946,-3.4712;-4.198,-2.4635,-2.1737;-2.7957,-3.0113,2.5445;-.252,-2.3389,-.8327;-.7939,-3.1746,4.0251;1.7533,-2.4743,.6351;1.4799,-2.891,3.0689; 0.1791324 0.1256197 0.1072713 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= 746 RedAO= T EigKep= 1.13D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.68D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96054653559 -2050.96054654 1 2.043975982661e+03 -1.068199658785e+04 3.654870056825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.5773 270.87 0.0664 0.000 105 111 -0.11562 108 109 0.67697 -2050.79233294 2 Singlet-A 4.9841 248.76 0.0033 0.000 108 110 0.69995 3 Singlet-A 5.0262 246.68 0.0384 0.000 107 109 0.59659 107 110 0.33242 107 113 0.11223 4 Singlet-A 5.0641 244.83 0.1001 0.000 107 109 -0.37563 107 110 0.53558 107 113 0.14386 107 115 -0.12479 5 Singlet-A 5.1008 243.07 0.0349 0.000 104 111 0.14793 105 114 0.14661 106 109 -0.23894 106 111 0.16619 108 111 0.12581 108 112 0.52919 108 114 -0.14956 6 Singlet-A 5.1088 242.69 0.1174 0.000 105 109 0.11473 108 111 0.65392 108 112 -0.14233 7 Singlet-A 5.2133 237.82 0.0231 0.000 107 110 -0.15542 107 112 -0.17031 107 113 0.63582 8 Singlet-A 5.2783 234.90 0.0216 0.000 105 109 0.20020 106 109 0.56767 108 112 0.29959 9 Singlet-A 5.4413 227.86 0.0172 0.000 105 109 0.42830 106 109 -0.20794 106 111 -0.15590 106 112 0.12133 108 112 0.11906 108 114 0.42787 108 115 0.11327 10 Singlet-A 5.4661 226.82 0.0203 0.000 105 109 0.26287 108 112 -0.16170 108 113 0.56306 108 114 -0.22125 PT48064.100S Tue Oct 8 01:12:11 2024 -101.57410 -101.57285 -19.19255 -19.17279 -19.13330 -14.33607 -10.32631 -10.29204 -10.28889 -10.24934 -10.24107 -10.23586 -10.20917 -10.20684 -10.20183 -10.20017 -10.19974 -10.18613 -10.18451 -10.18347 -10.18336 -10.18106 -10.18088 -10.18014 -10.17998 -10.17630 -10.16037 -10.15755 -9.48877 -9.48720 -7.25353 -7.25207 -7.24345 -7.24316 -7.24183 -7.24165 -1.13418 -1.08686 -1.04532 -0.93543 -0.92460 -0.89557 -0.88033 -0.86318 -0.84462 -0.81717 -0.77475 -0.77044 -0.75764 -0.75339 -0.73977 -0.72722 -0.69331 -0.67346 -0.64643 -0.62628 -0.62122 -0.61455 -0.59508 -0.58214 -0.56069 -0.55254 -0.54648 -0.52130 -0.51036 -0.50669 -0.49501 -0.48953 -0.48560 -0.48103 -0.47869 -0.46223 -0.45887 -0.44828 -0.44517 -0.43693 -0.43334 -0.42721 -0.42138 -0.41705 -0.41281 -0.40584 -0.40202 -0.39813 -0.39295 -0.38656 -0.38205 -0.38009 -0.37598 -0.37169 -0.36721 -0.36382 -0.35791 -0.35280 -0.34928 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0.26949 0.27215 0.27314 0.27527 0.27713 0.28034 0.28529 0.28594 0.28917 0.29099 0.29446 0.29539 0.30091 0.30354 0.30575 0.30909 0.31387 0.31434 0.31775 0.32071 0.32569 0.32939 0.33147 0.33309 0.33614 0.34002 0.34215 0.34357 0.34611 0.35033 0.35536 0.35786 0.35924 0.36430 0.36848 0.37119 0.37310 0.37877 0.38043 0.38582 0.39144 0.39452 0.39720 0.40701 0.41057 0.41258 0.42494 0.42558 0.42869 0.43481 0.44617 0.45297 0.45432 0.46188 0.46485 0.47440 0.47925 0.48525 0.48782 0.49447 0.50007 0.50156 0.50878 0.51009 0.52941 0.53539 0.53918 0.54680 0.54963 0.55586 0.56462 0.56905 0.57172 0.57343 0.57514 0.57786 0.58611 0.58929 0.59576 0.59921 0.60230 0.60386 0.61050 0.61914 0.62602 0.62950 0.63451 0.63821 0.64133 0.64512 0.64857 0.65642 0.66024 0.66432 0.66850 0.66985 0.67300 0.67699 0.68120 0.68412 0.68619 0.69260 0.69676 0.70031 0.70302 0.70580 0.70953 0.71127 0.71602 0.72140 0.72544 0.73042 0.73294 0.73572 0.74228 0.74403 0.74719 0.75153 0.75306 0.75509 0.76078 0.76638 0.77057 0.77439 0.77985 0.78710 0.78842 0.79738 0.80088 0.80427 0.80763 0.81432 0.82355 0.82829 0.83295 0.83530 0.84152 0.84404 0.84781 0.85019 0.85707 0.86369 0.86548 0.86970 0.87592 0.88173 0.88959 0.89653 0.90259 0.90825 0.91365 0.91679 0.92600 0.93244 0.93744 0.94145 0.94420 0.94946 0.95565 0.95975 0.96258 0.96340 0.97065 0.97890 0.98468 0.99007 0.99499 0.99892 1.00557 1.00692 1.01553 1.02141 1.03170 1.04291 1.05109 1.05543 1.06053 1.06945 1.06999 1.07199 1.08276 1.08978 1.09341 1.10264 1.11288 1.12347 1.12580 1.13601 1.14464 1.14956 1.16210 1.16672 1.17884 1.18259 1.18785 1.19312 1.20877 1.21613 1.22582 1.23088 1.24718 1.26023 1.26293 1.28269 1.29230 1.29512 1.30761 1.32096 1.32491 1.33106 1.34052 1.36108 1.37551 1.38561 1.39949 1.40537 1.40700 1.42505 1.43820 1.45253 1.45418 1.46441 1.47766 1.47871 1.48683 1.49654 1.51247 1.51903 1.52594 1.53120 1.53535 1.53913 1.54860 1.55188 1.55729 1.56076 1.56960 1.57371 1.57889 1.58558 1.59024 1.59562 1.60412 1.61310 1.61892 1.62239 1.62914 1.63612 1.64569 1.64890 1.65872 1.66377 1.67209 1.68172 1.68722 1.68949 1.69256 1.69457 1.70607 1.71428 1.72065 1.73185 1.73801 1.74351 1.75301 1.75693 1.76059 1.76781 1.77869 1.78724 1.79576 1.80123 1.81562 1.81767 1.82182 1.82696 1.84430 1.84855 1.85697 1.85769 1.86345 1.88088 1.89017 1.89196 1.90625 1.91713 1.92162 1.93062 1.93230 1.93611 1.94258 1.94955 1.95770 1.96669 1.97075 1.98216 1.98973 1.99525 2.00208 2.00468 2.01181 2.02681 2.03043 2.03663 2.04209 2.04537 2.05476 2.06168 2.06967 2.08548 2.08917 2.09475 2.09683 2.10243 2.10469 2.11398 2.12979 2.13516 2.15888 2.17326 2.19171 2.21115 2.21363 2.23191 2.23264 2.23585 2.24029 2.26510 2.26945 2.27291 2.28647 2.30875 2.32204 2.33645 2.33891 2.34697 2.36081 2.37072 2.39104 2.40299 2.41353 2.42050 2.42650 2.44409 2.46316 2.47593 2.48041 2.49202 2.49629 2.50654 2.51502 2.52579 2.53945 2.54319 2.55388 2.57564 2.58208 2.58909 2.60171 2.61132 2.62992 2.64312 2.65097 2.65915 2.67296 2.67669 2.68979 2.69910 2.70782 2.71383 2.72192 2.73332 2.74046 2.74835 2.75768 2.76360 2.76757 2.77206 2.77325 2.77712 2.78400 2.79027 2.79566 2.80533 2.80771 2.80905 2.81805 2.82647 2.83315 2.83869 2.84827 2.85289 2.86578 2.87108 2.88362 2.88960 2.89508 2.90021 2.90817 2.91243 2.93216 2.94177 2.94631 2.95504 2.96420 2.97180 2.98040 2.99020 3.00189 3.01111 3.02001 3.03814 3.05296 3.05947 3.07562 3.09888 3.10334 3.11146 3.11561 3.14453 3.15017 3.16154 3.17084 3.17262 3.18108 3.18930 3.20637 3.22194 3.24585 3.26449 3.26692 3.29594 3.30900 3.33721 3.35885 3.36307 3.38167 3.38552 3.40186 3.41445 3.44866 3.46417 3.52830 3.54790 3.55960 3.58247 3.59432 3.62970 3.65606 3.66666 3.67420 3.71122 3.71853 3.73500 3.80179 3.82234 3.83983 3.85821 3.86808 3.89694 3.96134 3.99691 4.00742 4.01957 4.02439 4.03854 4.09344 4.13123 4.14364 4.15551 4.15909 4.18037 4.18262 4.22952 4.24370 4.32110 4.36046 4.53460 4.56931 4.65336 4.84165 4.85281 5.09990 5.12995 5.15448 5.23422 5.43222 5.44361 5.65145 5.86520 5.87761 9.75778 9.82620 23.52940 23.60251 23.63142 23.77982 23.80967 23.86340 23.88966 23.94481 23.95863 23.96736 23.98274 23.99419 24.01551 24.02982 24.07105 24.08005 24.09403 24.09978 24.18134 24.18462 24.19659 24.34531 25.83963 25.95859 25.98771 26.21641 26.54558 26.59662 35.86976 49.93647 49.98434 50.01102 215.74888 215.82883 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 43 44 45 46 47 Cl Cl O O O N C C C C C C 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 0.360943 0.547265 0.140119 -0.329139 -0.020831 -0.350796 0.092458 0.893417 -0.408901 -0.521016 -0.379096 -1.539716 -0.085571 -0.378747 0.356190 0.627325 -0.410079 0.982043 -0.481770 -0.780808 -0.223106 -0.674503 -0.411043 -0.244897 0.117378 -0.040640 0.085400 -0.389090 0.201287 0.207545 0.172535 0.176803 0.141061 0.158441 0.172097 0.174525 0.198946 0.254564 0.225715 0.162343 0.175253 0.170798 0.169481 0.181742 0.170032 0.189489 0.164555 -0.00000 3.0246 -2.7097 -0.2819 4.0706 -179.9882 -210.2457 -167.4412 15.1965 28.4878 -13.9455 5.9035 -24.3540 18.4505 15.1965 28.4878 -13.9455 60.5465 -94.3654 0.2014 62.2835 -6.3578 -43.8346 -19.3742 -25.0947 -38.4872 42.8475 -7753.4346 -5552.8886 -2892.6830 266.3589 348.7786 147.9283 -95.9129 129.4773 -113.9487 -2143.1436 -1681.7033 -1233.1732 -126.7300 156.4876 89.0222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cypermethrin-zeta CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9605465 RMSD=4.874e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -1.8011867083 -0.2714273865 2.6538232666 0 -4.0317818718 1.5412539164 3.2212925095 0 1.5890245098 1.2951394635 0.017403859 0 2.1369708574 3.4815222042 -0.0338167516 0 0.9835902837 -3.5601403097 -0.8335619021 0 3.8677211303 1.4749705934 -2.5098987059 0 -1.0987645196 2.3467097875 -1.1105698988 0 -1.1789136749 1.7323686569 0.2665580719 0 -0.1695061415 2.8596825311 0.0010144609 0 -0.5503509855 1.4869222404 -2.2331513918 0 -2.1616715769 3.3234468175 -1.5756391885 0 -2.3027130619 1.9771716582 1.1834162207 0 1.2842750229 2.6129318332 -0.0031718957 0 -2.6532674262 1.188360743 2.1971619783 0 2.9681511468 0.8862250027 -0.1130435798 0 2.9878842745 -0.6127666607 0.11243018 0 3.4641553585 1.2338482796 -1.4558680149 0 2.0152810537 -1.3870287952 -0.519937258 0 3.9266305424 -1.1990343246 0.9569884164 0 1.9543878772 -2.7502764367 -0.2617342793 0 3.8798275413 -2.5797587102 1.1679565558 0 2.8924968295 -3.3597990879 0.5723530807 0 -0.2029792824 -2.9459429065 -1.2553462807 0 -0.5481611348 -3.0310685314 -2.597981973 0 -1.0211868365 -2.2955233893 -0.333942637 0 -1.7422727331 -2.4478743809 -3.0272649141 0 -2.2029031091 -1.7060009052 -0.7751850416 0 -2.5667720171 -1.78130662 -2.1213451808 0 -0.72790261 0.7518087285 0.3410022579 0 -0.4137015105 3.8456858737 0.3755148303 0 -0.0632649242 2.1138974747 -2.9860736886 0 -1.3742393576 0.9538863189 -2.7153965711 0 0.1676707514 0.7479108262 -1.8838684243 0 -2.4870312827 4.0049029127 -0.7883910039 0 -3.0354591948 2.7760793659 -1.9425659298 0 -1.7704182886 3.9268068095 -2.3996640582 0 -2.9046045928 2.8658941678 1.0328410974 0 3.5869863745 1.4050088293 0.6222556313 0 1.2965427278 -0.9250883868 -1.1809959924 0 4.675080989 -0.590016559 1.4498305833 0 4.6051266757 -3.0480640521 1.822814962 0 2.8312430164 -4.4258461615 0.7550377172 0 0.1142192751 -3.5378141484 -3.2894015596 0 -0.7185144449 -2.2391963152 0.7040984735 0 -2.0184984695 -2.5070699229 -4.0737827705 0 -2.8366802245 -1.1844169848 -0.0673321649 0 -3.4853693392 -1.3179128291 -2.4616982708 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8012,-.2714,2.6538;-4.0318,1.5413,3.2213;1.589,1.2951,.0174;2.137,3.4815,-.0338;.9836,-3.5601,-.8336;3.8677,1.475,-2.5099;-1.0988,2.3467,-1.1106;-1.1789,1.7324,.2666;-.1695,2.8597,.001;-.5504,1.4869,-2.2332;-2.1617,3.3234,-1.5756;-2.3027,1.9772,1.1834;1.2843,2.6129,-.0032;-2.6533,1.1884,2.1972;2.9682,.8862,-.113;2.9879,-.6128,.1124;3.4642,1.2338,-1.4559;2.0153,-1.387,-.5199;3.9266,-1.199,.957;1.9544,-2.7503,-.2617;3.8798,-2.5798,1.168;2.8925,-3.3598,.5724;-.203,-2.9459,-1.2553;-.5482,-3.0311,-2.598;-1.0212,-2.2955,-.3339;-1.7423,-2.4479,-3.0273;-2.2029,-1.706,-.7752;-2.5668,-1.7813,-2.1213;-.7279,.7518,.341;-.4137,3.8457,.3755;-.0633,2.1139,-2.9861;-1.3742,.9539,-2.7154;.1677,.7479,-1.8839;-2.487,4.0049,-.7884;-3.0355,2.7761,-1.9426;-1.7704,3.9268,-2.3997;-2.9046,2.8659,1.0328;3.587,1.405,.6223;1.2965,-.9251,-1.181;4.6751,-.59,1.4498;4.6051,-3.0481,1.8228;2.8312,-4.4258,.755;.1142,-3.5378,-3.2894;-.7185,-2.2392,.7041;-2.0185,-2.5071,-4.0738;-2.8367,-1.1844,-.0673;-3.4854,-1.3179,-2.4617; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-zeta CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2932.2343067737 47 47 47 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 -0.0610558981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929742 0.000000 4.571474 6.474484 0.000000 6.067712 7.239744 2.254582 0.000000 5.543687 8.223140 4.966330 7.180173 0.000000 7.864505 9.759769 3.407647 3.626669 6.039922 0.000000 4.638825 5.293050 3.098763 3.594048 6.269275 5.232975 0.000000 3.178279 4.111671 2.813313 3.760964 5.822142 5.765717 1.510073 0.000000 4.416291 5.198617 2.353825 2.389086 6.575734 4.951900 1.536972 1.536312 0.000000 5.342182 6.471033 3.111062 4.004647 5.457533 4.426747 1.516635 2.589186 2.649719 0.000000 5.562501 5.448310 4.551872 4.569522 7.604415 6.375208 1.516600 2.625078 2.582564 2.530118 0.000000 2.733098 2.707885 4.119511 4.843090 6.747578 7.208817 2.616949 1.470878 2.593737 3.870924 3.073229 0.000000 4.989912 6.309210 1.352728 1.217571 6.235926 3.775292 2.641227 2.629723 1.474579 3.099445 3.853834 3.831275 0.000000 1.750875 1.753191 4.770722 5.760403 6.705243 8.047475 3.833972 2.489356 3.712876 4.913153 4.362830 1.331462 4.730234 0.000000 5.634030 7.781126 1.444375 2.726299 4.922174 2.626930 4.434848 4.249494 3.708428 4.151572 5.864667 5.536514 2.414338 6.085120 0.000000 5.432347 7.973741 2.367688 4.184333 3.687697 3.465454 5.191814 4.783892 4.694617 4.735985 6.697856 5.987087 3.649764 6.277958 1.515983 0.000000 6.846842 8.840781 2.385456 2.972488 5.433488 1.154117 4.709345 4.977285 4.239026 4.096886 6.002557 6.385540 2.960418 7.125276 1.473105 2.469085 0.000000 5.087509 7.690163 2.768476 4.894273 2.425935 3.947470 4.897645 4.533442 4.804086 4.216298 6.383574 5.732742 4.098915 5.984196 2.498241 1.394750 3.137547 0.000000 6.045461 8.716225 3.545155 5.108051 4.176407 4.378707 6.488582 5.927596 5.845118 6.118392 7.995903 6.996019 4.736564 7.108639 2.532184 1.392204 3.457554 2.422789 0.000000 5.361857 8.147572 4.071461 6.238637 1.387557 5.154396 6.001794 5.494614 6.004299 5.302269 7.453751 6.523813 5.411091 6.541370 3.778090 2.403552 4.424772 1.388820 2.789512 0.000000 6.309526 9.153824 4.646115 6.420353 3.654506 5.474267 7.365335 6.708042 6.880870 6.908828 8.881152 7.680473 5.922201 7.611788 3.805937 2.403904 4.647670 2.783545 1.397533 2.404248 0.000000 5.991763 8.887229 4.865744 6.909554 2.379214 5.816041 7.164261 6.526873 6.955878 6.573794 8.650102 7.473076 6.212175 7.353996 4.301652 2.786901 5.053916 2.419593 2.426166 1.395445 1.392131 0.000000 4.998891 7.405063 4.776814 6.948367 1.401102 6.139135 5.369876 5.015500 5.940105 4.552698 6.576041 5.881624 5.889054 5.917448 5.103571 4.182838 5.564058 2.809220 4.999979 2.383230 4.761911 3.618527 0.000000 6.063592 8.179591 5.488523 7.496580 2.395696 6.309688 5.606787 5.594084 6.449737 4.532698 6.635395 6.516126 6.476542 6.725211 5.821045 5.069333 5.965955 3.686783 6.001494 3.435062 5.830357 4.690119 1.388909 0.000000 3.692169 6.035250 4.453034 6.590773 2.422397 6.546207 4.707387 4.075462 5.235810 4.258588 5.866459 4.711752 5.433001 4.605174 5.107557 4.370763 5.816655 3.174916 5.229693 3.010990 5.133852 4.155836 1.393375 2.427067 0.000000 6.084008 7.758832 5.863250 7.692009 3.671484 6.865014 5.203447 5.351736 6.309852 4.187352 5.965841 6.133919 6.626982 6.430144 6.465060 5.966548 6.567440 4.640183 7.040621 4.626544 7.016074 5.938851 2.399415 1.396532 2.792340 0.000000 3.738646 5.464549 4.900383 6.804008 3.687137 7.069674 4.213795 3.735796 5.057930 3.879607 5.092914 4.172750 5.604426 4.173129 5.822188 5.378410 6.420405 4.237921 6.389728 4.317084 6.445065 5.523949 2.401605 2.795812 1.392367 2.415454 0.000000 5.066369 6.459833 5.595481 7.360730 4.174651 7.221982 4.496358 4.469245 5.638269 3.841845 5.149797 5.011720 6.215026 5.241747 6.464083 6.099954 6.775404 4.869823 7.209678 4.983768 7.281187 6.288980 2.773779 2.421544 2.418276 1.394562 1.396502 0.000000 2.747379 4.453641 2.401682 3.974836 4.785573 5.456222 2.188221 1.081874 2.206928 2.682943 3.513194 2.165919 2.762443 2.709785 3.726263 3.965020 4.586333 3.583420 5.084280 4.452255 5.745813 5.483259 4.061679 4.793756 3.134932 4.755223 3.076090 3.982621 0.000000 4.905754 5.147753 3.262582 2.608850 7.632860 5.681239 2.219164 2.250229 1.082629 3.519599 2.671167 2.777123 2.132184 3.923701 4.520401 5.614071 5.021298 5.838073 6.680254 7.037091 7.768442 7.930240 6.987870 7.493298 6.211829 7.276875 5.945299 6.521738 3.109982 0.000000 6.365421 7.389753 3.524387 3.927755 6.158240 4.010938 2.154989 3.459747 3.080613 1.094186 2.802792 4.734814 3.310982 5.867765 4.353271 5.132732 3.944453 4.760112 6.514793 5.929008 7.405022 7.166609 5.349479 5.182318 5.233967 4.861124 4.904865 4.710405 3.656017 3.797654 0.000000 5.523785 6.530835 4.045440 5.090031 5.429282 5.271803 2.142735 3.088080 3.530203 1.093380 2.744798 4.136414 4.144429 5.081744 5.062922 5.429469 5.007480 4.667845 6.798581 5.551670 7.427806 6.900885 4.325768 4.071370 4.044086 3.435795 3.395012 3.042419 3.130521 4.340377 1.771312 0.000000 5.050356 6.657887 2.436092 3.843627 4.508678 3.822421 2.181286 2.721540 2.850623 1.087976 3.486291 4.125786 2.874392 4.980612 3.316269 3.713523 3.359484 3.135592 5.098121 4.249823 5.845265 5.507357 3.765233 3.911912 3.616372 3.894648 3.587545 3.732360 2.398357 3.878017 1.770341 1.763902 0.000000 5.532289 4.953118 4.960479 4.714309 8.323289 7.053157 2.186479 2.826394 2.702890 3.489741 1.090872 2.834377 4.095962 4.107806 6.319910 7.218660 6.598552 7.029638 8.441704 8.101606 9.366000 9.221160 7.331384 7.519224 6.484643 6.870630 5.717983 5.938295 3.866870 2.383007 3.778936 3.776289 4.342293 0.000000 5.651329 5.402119 5.236460 5.558328 7.584875 7.047599 2.151130 3.068603 3.463839 2.814628 1.094418 3.308615 4.737929 4.450199 6.554543 7.210267 6.697786 6.698158 8.525235 7.633111 9.283401 8.894632 6.421585 6.351314 5.689123 5.489863 4.705844 4.584910 3.825856 3.659395 3.218902 2.584048 3.791695 1.772823 0.000000 6.569920 6.511511 4.904462 4.589466 8.129675 6.149168 2.146995 3.503452 3.076513 2.733007 1.093682 4.113743 4.098853 5.423036 6.076826 7.039871 5.961840 6.789826 8.366465 7.939041 9.326767 9.147146 7.141500 7.067197 6.598935 6.405563 5.878307 5.770113 4.321887 3.090126 2.558298 3.015775 3.758672 1.765173 1.770153 0.000000 3.699716 2.795446 4.867349 5.189821 7.739214 7.768531 2.850407 2.202289 2.923263 4.255676 2.750541 1.083870 4.322502 2.057409 6.302492 6.904322 7.029819 6.686086 7.949539 7.538376 8.700685 8.519254 6.805294 7.315044 5.661766 6.787607 4.966243 5.626677 3.112239 2.756205 4.978994 4.477396 4.736235 2.188286 2.979637 3.767493 0.000000 5.997509 8.051036 2.090399 2.616273 5.792217 3.145488 5.083871 4.790354 4.075936 5.027685 6.446566 5.943974 2.674456 6.439568 1.092135 2.165702 2.088775 3.401520 2.647347 4.551177 4.032607 4.815413 6.067949 6.866452 5.986945 7.520952 6.719676 7.453100 4.373104 4.692898 5.181399 5.996432 4.290006 6.755965 7.232906 6.647800 6.666597 0.000000 4.972830 7.338531 2.539905 4.630395 2.676219 3.759950 4.055505 3.909652 4.227403 3.214941 5.492271 5.193092 3.728942 5.610670 2.686197 2.152007 3.071662 1.080265 3.400498 2.146885 3.863790 3.398399 2.517528 3.137823 2.822669 3.868073 3.608411 4.067255 3.037572 5.301693 3.787191 3.608048 2.137126 6.226908 5.748467 5.867903 6.076369 3.731917 0.000000 6.594933 9.137278 3.889653 5.022016 5.259527 4.538222 6.965436 6.408031 6.121235 6.721843 8.438593 7.439828 4.885454 7.577983 2.745082 2.153089 3.638119 3.404372 1.083501 3.872770 2.161239 3.408705 6.055068 7.044557 6.207904 8.042291 7.314560 8.161918 5.676463 6.835592 7.031381 7.505134 5.763709 8.798794 9.071460 8.761550 8.340793 2.418462 4.295118 0.000000 7.031439 9.879968 5.587468 7.223183 4.520408 6.306664 8.381092 7.663524 7.811373 7.974705 9.896221 8.566217 6.812427 8.412593 4.680370 3.386970 5.512382 3.867147 2.151493 3.385327 1.083609 2.143347 5.709938 6.789706 6.072341 8.010804 7.409454 8.282343 6.713867 8.649110 8.459618 8.506691 6.916642 10.337381 10.318783 10.350156 9.591404 4.723114 4.947387 2.487169 0.000000 6.505689 9.422834 5.900584 7.976890 2.585907 6.823030 8.049408 7.365024 7.915300 7.438097 9.508564 8.218251 7.246543 7.979906 5.384274 3.870020 6.109077 3.394962 3.413645 2.147146 2.162885 1.083320 3.929155 4.960697 4.534906 6.255816 5.922986 6.663763 6.296591 8.893365 8.071080 7.659734 6.389539 10.086810 9.672796 10.044613 9.281519 5.881127 4.284721 4.312315 2.486985 0.000000 7.046984 9.239881 6.038829 7.997590 2.605274 6.310659 6.391108 6.487825 7.199674 5.177383 7.429237 7.500849 7.071069 7.752296 6.148683 5.327881 6.111684 3.988715 6.167349 3.629491 5.913182 4.760637 2.142033 1.083328 3.401054 2.168697 3.878902 3.411362 5.682417 8.259926 5.662628 4.766588 4.510634 8.361468 7.183293 7.750100 8.294731 7.196713 3.559438 7.207724 6.822233 4.952606 0.000000 2.974176 5.621905 4.276425 6.436221 2.646971 6.719998 4.946529 4.022031 5.176321 4.747597 6.182468 4.529590 5.296654 4.209591 4.901784 4.090567 5.849976 3.114176 4.766892 2.887636 4.634209 3.783188 2.145854 3.399973 1.082734 3.874881 2.162403 3.407176 3.012978 6.101366 5.744227 4.724267 4.050396 6.659125 6.125851 6.982796 5.563184 5.641300 3.056291 5.689181 5.499723 4.169510 4.281109 0.000000 7.092673 8.582561 6.648972 8.333816 4.540983 7.276672 5.760705 6.125055 6.987473 4.636308 6.344773 6.915731 7.327524 7.306428 7.215856 6.795339 7.134945 5.491419 7.897099 5.511324 7.891221 6.814074 3.381169 2.148128 3.876311 1.083976 3.399480 2.153915 5.637043 7.920172 5.134140 3.773394 4.491098 7.308838 5.786878 6.652743 7.465356 8.293286 4.675508 8.887598 8.884534 7.107686 2.495230 4.958817 0.000000 3.051309 4.435381 5.073681 6.819774 4.563511 7.614951 4.071554 3.371544 4.844918 4.129664 4.801194 3.441676 5.604128 3.285064 6.163255 5.855310 6.890324 4.877236 6.840455 5.044209 6.970251 6.161571 3.383893 3.879643 2.145147 3.399302 1.083872 2.155945 2.891825 5.600792 5.204783 3.704500 4.007470 5.250831 4.386519 5.718505 4.197620 6.960183 4.288476 7.686459 7.901033 6.580920 4.962662 2.488833 4.297729 0.000000 5.486362 6.385122 6.222818 7.780739 5.258328 7.865778 4.577214 4.697588 5.874709 4.066161 4.907086 5.054020 6.651722 5.355257 7.212651 7.001884 7.471216 5.833727 8.163289 6.040072 8.307393 7.352003 3.857441 3.403038 3.399303 2.152920 2.153987 1.083695 4.443253 6.644372 4.874740 3.111640 4.236298 5.668245 4.151227 5.518332 5.482092 8.181888 4.966004 9.078703 9.317006 7.739912 4.309303 4.304244 2.482866 2.484272 0.000000 C22H19Cl2NO3 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 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1818,-1.1921,-2.1004;5.0566,-.7393,-1.763;-.6777,1.8817,-.2911;-.1018,4.0503,-.0706;-2.759,-2.62,-.0309;-3.2505,3.1981,1.5144;1.6839,1.4627,1.671;1.8844,.8774,.2935;1.5093,2.3604,.4356;.4744,1.0018,2.4615;2.8793,1.7833,2.5474;3.2099,.5202,-.2347;.1948,2.8719,.0057;3.4368,-.3478,-1.2185;-2.0474,2.2166,-.6045;-2.7083,.9252,-1.0447;-2.7064,2.7779,.5874;-2.4739,-.225,-.2915;-3.4977,.8775,-2.1905;-2.9937,-1.4393,-.7209;-4.052,-.3444,-2.5814;-3.7968,-1.5073,-1.86;-1.6212,-2.6757,.7849;-1.7947,-2.9091,2.143;-.3522,-2.5289,.2285;-.6679,-2.9953,2.9635;.7637,-2.6034,1.0579;.6091,-2.8375,2.426;1.069,.2519,-.0449;2.2965,3.0895,.2915;.1391,1.7952,3.1362;.7481,.1334,3.0669;-.36,.7163,1.8244;3.7162,2.2041,1.9884;3.223,.8765,3.0547;2.5894,2.5091,3.3125;4.0819,.9916,.2038;-2.0807,2.9679,-1.3963;-1.8678,-.177,.6014;-3.6698,1.7741,-2.7741;-4.6685,-.3946,-3.4712;-4.198,-2.4635,-2.1737;-2.7957,-3.0113,2.5445;-.252,-2.3389,-.8327;-.7939,-3.1746,4.0251;1.7533,-2.4743,.6351;1.4799,-2.891,3.0689; 0.1791324 0.1256197 0.1072713 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= 1279 RedAO= T EigKep= 1.01D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 8.48D-07 NBFU= 1274 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= 1433 1433 1433 1433 1433 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96582715887 -2051.04854590005 -0.082718741176 -2051.04827935681 0.000266543232 -2051.04906513129 -0.000785774475 -2051.04911076716 -0.000045635874 -2051.04911525408 -0.000004486921 -2051.04911634007 -0.000001085984 -2051.04911642685 -0.000000086778 -2051.04911644094 -0.000000014092 -2051.04911644186 -0.000000000926 -2051.04911644160 0.000000000265 -2051.04911644190 -0.000000000306 -2051.04911644 12 2.043597572816e+03 -1.068213347648e+04 3.655296785397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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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0.65254 0.65272 0.65578 0.65810 0.65977 0.66523 0.66589 0.67080 0.67663 0.67771 0.68045 0.68503 0.68764 0.69221 0.69461 0.70073 0.70216 0.70428 0.70911 0.71541 0.71792 0.72466 0.72775 0.73278 0.73460 0.73770 0.74260 0.74329 0.74573 0.75016 0.75533 0.75796 0.76234 0.76297 0.76598 0.76959 0.77457 0.77703 0.78071 0.78486 0.78839 0.79708 0.80004 0.80384 0.80596 0.81336 0.81622 0.81994 0.82306 0.82577 0.82727 0.83045 0.83581 0.84257 0.84646 0.85069 0.85653 0.86210 0.86772 0.87122 0.87232 0.87663 0.87776 0.88688 0.89309 0.89938 0.90626 0.90905 0.91215 0.91401 0.92006 0.92731 0.92847 0.93065 0.93804 0.94008 0.94753 0.94812 0.96104 0.96547 0.97457 0.97578 0.97999 0.99170 0.99220 0.99767 0.99906 1.00300 1.00618 1.00767 1.01705 1.02583 1.02652 1.02937 1.03460 1.05185 1.05355 1.05905 1.06363 1.06544 1.07104 1.07366 1.07876 1.08213 1.08755 1.09174 1.09474 1.10094 1.10330 1.11195 1.11742 1.12251 1.12722 1.12942 1.13095 1.13444 1.13709 1.13895 1.14716 1.14871 1.15021 1.15554 1.15988 1.16059 1.16816 1.17205 1.17530 1.17740 1.17999 1.18299 1.18595 1.19028 1.19623 1.20088 1.20319 1.20714 1.21116 1.21394 1.21826 1.22044 1.22347 1.22938 1.23299 1.23993 1.24176 1.24462 1.24668 1.24746 1.24855 1.25520 1.25803 1.26011 1.26462 1.26690 1.27134 1.27366 1.28160 1.28473 1.29008 1.29093 1.29670 1.29901 1.30382 1.31037 1.31257 1.31420 1.31944 1.32085 1.32616 1.32889 1.33309 1.33561 1.33819 1.34398 1.34813 1.35172 1.35634 1.36007 1.36368 1.36544 1.37204 1.37689 1.37986 1.38205 1.38709 1.38813 1.39204 1.39696 1.39930 1.40536 1.40830 1.40956 1.41519 1.41970 1.42202 1.42671 1.42903 1.43402 1.43782 1.44064 1.44576 1.45053 1.45094 1.45422 1.45935 1.46233 1.46354 1.46839 1.47575 1.47892 1.47991 1.48602 1.48896 1.49163 1.49606 1.50356 1.50674 1.51576 1.51971 1.52015 1.52675 1.53233 1.53435 1.54364 1.55054 1.55453 1.55909 1.56330 1.56581 1.57202 1.58093 1.58333 1.58662 1.60103 1.60480 1.60785 1.61540 1.61644 1.61769 1.62878 1.63841 1.64274 1.64541 1.65430 1.65534 1.65980 1.66204 1.67013 1.67983 1.68166 1.69087 1.69764 1.69839 1.70581 1.70663 1.71575 1.72691 1.72756 1.73512 1.73904 1.75509 1.75575 1.75964 1.76509 1.77412 1.78041 1.79227 1.79288 1.80522 1.81647 1.82277 1.83435 1.83891 1.84579 1.85172 1.86460 1.86518 1.87161 1.87309 1.88148 1.88883 1.89725 1.90008 1.90925 1.91513 1.92302 1.93748 1.94135 1.94585 1.94910 1.95618 1.96115 1.96927 1.97395 1.97728 1.98560 1.99327 2.00141 2.00714 2.01142 2.02107 2.02724 2.03703 2.04756 2.05415 2.05810 2.06456 2.06653 2.07419 2.07627 2.07943 2.08559 2.09026 2.09597 2.09878 2.10473 2.11276 2.12092 2.12309 2.13482 2.13986 2.14406 2.15117 2.15896 2.16770 2.16850 2.17790 2.18337 2.18614 2.20097 2.20628 2.21166 2.21590 2.21718 2.22448 2.24079 2.25162 2.26210 2.27286 2.27474 2.28253 2.28818 2.29998 2.31419 2.32536 2.33442 2.35587 2.35755 2.36978 2.37338 2.37755 2.38495 2.39076 2.39918 2.40105 2.40909 2.41522 2.41970 2.43013 2.43184 2.44257 2.44734 2.44967 2.46394 2.46678 2.48136 2.48463 2.49394 2.49904 2.50679 2.51381 2.52438 2.54248 2.55168 2.55240 2.56528 2.57227 2.58897 2.60899 2.61237 2.62091 2.63504 2.64284 2.65149 2.65750 2.67589 2.69558 2.71143 2.71914 2.72444 2.74487 2.75269 2.76571 2.77011 2.78674 2.79062 2.79976 2.80192 2.80881 2.81600 2.81872 2.82114 2.82705 2.84061 2.84403 2.85160 2.85736 2.86131 2.86605 2.87489 2.88039 2.88722 2.89491 2.89620 2.90128 2.90529 2.91007 2.91951 2.92377 2.92473 2.93129 2.93904 2.94402 2.95080 2.95514 2.95843 2.96383 2.96484 2.97281 2.97495 2.98069 2.98734 3.00293 3.00562 3.01008 3.01629 3.02121 3.02853 3.02956 3.03406 3.04627 3.04955 3.05109 3.05360 3.06831 3.07519 3.07640 3.08218 3.08491 3.09283 3.10308 3.10835 3.11255 3.11964 3.12548 3.13313 3.14238 3.14412 3.15161 3.16551 3.17129 3.17678 3.18203 3.19031 3.19444 3.20032 3.21333 3.21675 3.22991 3.23108 3.23616 3.24820 3.25300 3.25493 3.26765 3.27257 3.27559 3.28085 3.28581 3.29173 3.29711 3.30394 3.30666 3.30988 3.31999 3.32254 3.32626 3.33152 3.33259 3.33836 3.34242 3.35048 3.35948 3.37320 3.37870 3.38071 3.38717 3.39949 3.40522 3.41367 3.42136 3.42434 3.42629 3.43303 3.44256 3.44465 3.45768 3.46128 3.46578 3.47126 3.47652 3.48906 3.49387 3.50527 3.50731 3.51323 3.52680 3.53350 3.54531 3.54702 3.55205 3.56413 3.57432 3.58112 3.58774 3.58988 3.59522 3.60272 3.60472 3.61555 3.61924 3.62489 3.63760 3.63898 3.64924 3.65633 3.65945 3.66188 3.67043 3.68176 3.68860 3.69350 3.69971 3.70202 3.71804 3.72208 3.72339 3.73489 3.74399 3.74876 3.75206 3.76404 3.78078 3.78607 3.78877 3.80295 3.80523 3.80915 3.81912 3.82335 3.82833 3.83325 3.85750 3.86273 3.86556 3.87763 3.88360 3.89772 3.91288 3.91927 3.92965 3.93396 3.94768 3.97052 3.99230 3.99717 4.01108 4.01851 4.02409 4.02788 4.04474 4.06656 4.07900 4.08994 4.11292 4.12866 4.13928 4.16489 4.18087 4.18984 4.20011 4.20539 4.20831 4.22135 4.22513 4.23133 4.23642 4.24731 4.26379 4.27453 4.27668 4.28541 4.30051 4.31135 4.31674 4.32284 4.33301 4.33983 4.34360 4.35187 4.35534 4.35805 4.36459 4.37515 4.38077 4.38595 4.38724 4.39281 4.40083 4.40567 4.41156 4.42241 4.42839 4.43664 4.44288 4.44981 4.45825 4.46237 4.46713 4.47793 4.48587 4.49117 4.50029 4.50120 4.50808 4.51691 4.51917 4.52476 4.54124 4.54558 4.55122 4.55980 4.56624 4.57132 4.57689 4.58786 4.59172 4.60605 4.61712 4.62096 4.62366 4.63002 4.63810 4.64594 4.65934 4.67061 4.70663 4.71268 4.72908 4.75022 4.75814 4.76810 4.77269 4.77357 4.79106 4.81855 4.82832 4.83754 4.85341 4.86116 4.87345 4.89389 4.91374 4.91767 4.95291 4.95843 4.99018 5.00355 5.02443 5.04035 5.07634 5.09277 5.13555 5.15025 5.17256 5.17912 5.18407 5.19719 5.22955 5.23720 5.25141 5.25171 5.25769 5.26093 5.28407 5.29712 5.32976 5.33356 5.34894 5.35871 5.38148 5.41382 5.43775 5.45708 5.46319 5.48626 5.50668 5.53048 5.53958 5.56569 5.57889 5.59487 5.60827 5.62187 5.63924 5.65727 5.67559 5.69196 5.71258 5.73469 5.77193 5.77346 5.77605 5.80882 5.81596 5.82903 5.83796 5.86101 5.86350 5.88933 5.91284 5.91740 5.92348 5.94268 5.94820 5.96145 5.98236 5.99224 5.99867 6.01009 6.01799 6.02162 6.11252 6.14339 6.21468 6.24672 6.26976 6.33270 6.45569 6.50410 6.60014 6.65671 6.68795 6.75601 6.80041 6.92545 7.08811 7.09505 7.10175 7.10475 7.11160 7.11761 7.13702 7.14151 7.16694 7.17599 7.18090 7.20173 7.20652 7.21929 7.22605 7.23418 7.26115 7.26401 7.27425 7.28597 7.29385 7.31004 7.31400 7.31830 7.32528 7.32704 7.33843 7.34392 7.35761 7.36383 7.37727 7.38212 7.39867 7.41476 7.43261 7.44545 7.45330 7.45673 7.45900 7.46664 7.47448 7.48601 7.50630 7.51358 7.51636 7.53653 7.56630 7.57265 7.58758 7.61189 7.62754 7.63554 7.63839 7.65019 7.66331 7.67803 7.69271 7.70873 7.71199 7.72031 7.75482 7.79295 7.82107 7.84072 7.86650 7.87001 7.88760 7.91405 7.92011 7.95125 7.95368 7.95816 7.97171 7.97234 7.97681 7.98121 8.02185 8.02581 8.03051 8.06619 8.07399 8.11115 8.12276 8.13000 8.13765 8.17543 8.19466 8.23069 8.24288 8.27144 8.28840 8.29679 8.30391 8.31474 8.35441 8.37983 8.42478 8.46735 8.47395 8.50672 8.52195 8.57232 8.60248 8.62031 8.71610 8.72476 8.74763 8.90366 9.04350 9.38525 9.39778 10.01694 10.08532 10.20705 10.21052 10.88538 10.89343 11.19285 14.40106 14.44282 14.46975 14.47910 14.50128 14.51184 14.59006 14.62874 14.68042 14.80710 14.97996 15.03197 15.11299 15.11955 15.24160 23.97758 24.08108 24.10953 24.35107 24.46928 24.58185 24.60774 24.65624 24.77080 24.96569 24.97460 24.98324 24.99158 25.13316 25.25052 25.38843 25.39751 25.40441 25.41413 25.71426 25.80471 25.81178 25.96690 26.18914 26.58291 26.83310 27.79459 28.29352 37.00889 50.26688 50.29392 50.48498 216.03588 216.11972 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 43 44 45 46 47 Cl Cl O O O N C C C C C C 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 -0.419410 -0.372336 -0.309462 -0.819304 -0.855554 -1.195798 -0.085233 0.893819 -0.572264 -0.614543 -0.430215 0.456843 0.779649 -0.403619 0.493320 1.030674 0.744626 -0.651520 -0.812176 0.377628 -0.047419 -0.303167 0.321846 -0.396763 -0.058721 -0.125765 0.213957 -0.357519 0.281418 0.153929 0.162932 0.180100 0.273780 0.166426 0.161414 0.155054 0.177852 0.187282 0.287998 0.164437 0.158828 0.161508 0.163562 0.182318 0.158253 0.188686 0.152650 -0.00000 2.9786 -2.8762 -0.3654 4.1567 -179.7791 -209.4383 -167.3390 15.7078 28.0574 -13.8082 5.7397 -23.9195 18.1798 15.7078 28.0574 -13.8082 59.3207 -96.5350 -1.4744 61.3250 -8.1428 -43.5879 -17.8073 -24.6606 -38.7572 42.4627 -7742.6334 -5528.7054 -2893.1136 271.3592 341.2041 153.4640 -94.8452 122.9140 -110.4775 -2137.0025 -1682.5797 -1233.2480 -126.9421 154.2469 88.3761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 APULGAR 2024-10-08T00:00:00.000 0 Single Point Cypermethrin-zetaCONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0491164 RMSD=4.378e-09 Dipole=-1.4889353,-0.4430775,0.5110913 Quadrupole=2.0744409,-2.1338511,0.0594102,-19.0151137,23.7845177,1.9456609 PG=C01 [X(C22H19Cl2N1O3)] 0 -1.8011867083 -0.2714273865 2.6538232666 0 -4.0317818718 1.5412539164 3.2212925095 0 1.5890245098 1.2951394635 0.017403859 0 2.1369708574 3.4815222042 -0.0338167516 0 0.9835902837 -3.5601403097 -0.8335619021 0 3.8677211303 1.4749705934 -2.5098987059 0 -1.0987645196 2.3467097875 -1.1105698988 0 -1.1789136749 1.7323686569 0.2665580719 0 -0.1695061415 2.8596825311 0.0010144609 0 -0.5503509855 1.4869222404 -2.2331513918 0 -2.1616715769 3.3234468175 -1.5756391885 0 -2.3027130619 1.9771716582 1.1834162207 0 1.2842750229 2.6129318332 -0.0031718957 0 -2.6532674262 1.188360743 2.1971619783 0 2.9681511468 0.8862250027 -0.1130435798 0 2.9878842745 -0.6127666607 0.11243018 0 3.4641553585 1.2338482796 -1.4558680149 0 2.0152810537 -1.3870287952 -0.519937258 0 3.9266305424 -1.1990343246 0.9569884164 0 1.9543878772 -2.7502764367 -0.2617342793 0 3.8798275413 -2.5797587102 1.1679565558 0 2.8924968295 -3.3597990879 0.5723530807 0 -0.2029792824 -2.9459429065 -1.2553462807 0 -0.5481611348 -3.0310685314 -2.597981973 0 -1.0211868365 -2.2955233893 -0.333942637 0 -1.7422727331 -2.4478743809 -3.0272649141 0 -2.2029031091 -1.7060009052 -0.7751850416 0 -2.5667720171 -1.78130662 -2.1213451808 0 -0.72790261 0.7518087285 0.3410022579 0 -0.4137015105 3.8456858737 0.3755148303 0 -0.0632649242 2.1138974747 -2.9860736886 0 -1.3742393576 0.9538863189 -2.7153965711 0 0.1676707514 0.7479108262 -1.8838684243 0 -2.4870312827 4.0049029127 -0.7883910039 0 -3.0354591948 2.7760793659 -1.9425659298 0 -1.7704182886 3.9268068095 -2.3996640582 0 -2.9046045928 2.8658941678 1.0328410974 0 3.5869863745 1.4050088293 0.6222556313 0 1.2965427278 -0.9250883868 -1.1809959924 0 4.675080989 -0.590016559 1.4498305833 0 4.6051266757 -3.0480640521 1.822814962 0 2.8312430164 -4.4258461615 0.7550377172 0 0.1142192751 -3.5378141484 -3.2894015596 0 -0.7185144449 -2.2391963152 0.7040984735 0 -2.0184984695 -2.5070699229 -4.0737827705 0 -2.8366802245 -1.1844169848 -0.0673321649 0 -3.4853693392 -1.3179128291 -2.4616982708