Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF65 water EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4245,.593,-.0733;-.7701,.3955,1.8146;4.67,2.1051,-.8672;-2.4264,-1.5368,-.0615;-3.1731,-.2564,.1599;-1.7275,-.2067,-.2959;-2.0874,-2.3799,1.1426;-2.6874,-2.3618,-1.298;-4.2281,.2234,-.753;-.6791,.2842,.6129;-5.3896,.7879,-.4042;1.5896,1.0614,.6145;-6.3738,1.2196,-1.4496;-5.8382,1.0351,1.0043;2.3239,2.0751,-.2504;2.5697,-.0704,.8139;3.7784,.2279,.3108;3.7304,1.5397,-.3422;2.1628,-1.3075,1.5225;5.0247,-.5867,.3247;5.2652,-1.3636,-.9374;4.4229,-1.4968,-1.9549;-3.311,-.0131,1.2078;-1.5616,.0323,-1.3404;-1.1497,-2.9198,.9937;-2.0055,-1.8052,2.0624;-2.8713,-3.1242,1.2949;-1.8483,-3.0338,-1.4868;-3.5794,-2.9773,-1.1662;-2.8277,-1.7566,-2.1924;-4.03,.1007,-1.8139;1.308,1.4869,1.5798;-6.0301,.9949,-2.4591;-7.3398,.729,-1.3039;-6.563,2.2945,-1.3882;-6.1848,2.066,1.1211;-6.691,.3946,1.252;-5.0661,.8579,1.7523;2.3148,3.0814,.1691;1.894,2.1358,-1.2526;2.9909,-2.0026,1.6443;1.372,-1.8273,.9754;1.7603,-1.0722,2.5095;5.885,.0678,.4962;5.0222,-1.2816,1.1689;6.2301,-1.8583,-.9864;4.6904,-2.0884,-2.8209;3.4435,-1.033,-1.9698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710946/Gau-1578320.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710946/" 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 Allethrin CONF65 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 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 -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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3357 1.4317 1.2102 1.2158 1.4986 1.5206 1.5086 1.5092 1.5165 1.4753 1.0846 1.4718 1.0844 1.0921 1.0876 1.0917 1.0914 1.0917 1.089 1.3377 1.0862 1.4993 1.4987 1.5214 1.5104 1.092 1.0898 1.0932 1.0931 1.0939 1.095 1.0895 1.5078 1.0903 1.0922 1.3428 1.4826 1.4661 1.489 1.0879 1.093 1.0916 1.5014 1.0944 1.0935 1.3276 1.0855 1.0823 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 120.0774 118.1357 120.1251 120.5688 115.5526 112.7873 122.8722 113.4367 119.0153 113.8398 115.7192 121.6026 114.3065 120.2937 116.2658 114.3471 111.1253 113.3656 109.3325 108.1697 107.3674 107.2382 110.2023 110.5209 113.0423 107.5685 107.4138 107.8868 126.6426 115.9261 117.4313 123.4349 110.3936 126.1699 120.644 125.067 114.2862 109.7327 110.2651 110.0184 105.1376 111.5512 110.0399 112.2999 110.9702 110.9499 108.0348 108.0211 106.3173 110.5266 110.444 113.9738 106.2762 107.7258 107.5492 104.3749 113.0941 111.6354 111.0297 109.3334 107.366 111.6042 120.6822 127.6951 109.6437 128.9333 121.4035 125.5986 125.6719 108.7291 112.1939 110.8598 110.6948 107.6336 108.4896 106.7588 114.1615 109.4045 110.671 108.3815 108.6898 105.1182 126.481 114.5922 118.9253 120.7472 122.7487 116.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 1.136 -178.4244 -146.0402 98.6081 -22.9453 -141.5992 5.8908 3.2956 150.7856 1.7252 145.725 -139.6266 4.3732 -148.3582 -26.2792 93.3034 -78.0349 44.0441 163.6268 64.2923 -173.6287 -54.0461 159.7051 -81.5338 39.5029 90.6538 -150.5851 -29.5484 -53.6658 65.0953 -173.868 135.4719 -9.6862 -6.4926 -151.6506 138.8935 -41.1273 -149.1996 30.7795 -7.9223 172.0568 126.8242 -52.7212 -162.9445 17.51 -17.1622 163.2923 -179.5702 -0.2098 0.4509 179.8113 1.3392 122.3731 -119.6626 -178.0864 -57.0526 60.9117 130.6419 -112.0383 9.1558 -49.9618 67.358 -171.4479 -125.5332 113.669 -7.5429 -6.963 -127.7608 111.0274 112.2802 -8.5176 -129.7295 124.7906 -56.6569 6.5789 -174.8687 -113.6688 64.8837 -174.3316 5.4503 -52.1674 127.6145 66.112 -114.1062 -3.2026 178.4109 178.3707 -0.0158 -176.3202 63.3102 -54.9713 1.9789 -118.3907 123.3278 178.2205 -1.5611 -3.25 176.9684 97.0363 -141.3321 -25.9633 -81.1832 40.4484 155.8172 -7.891 172.5664 -130.0849 50.3726 116.1779 -63.3647 -179.5112 0.2764 0.0136 179.8012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1790.4140439835 48 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= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.01D-07 NBFU= 639 Berny optimization. local minimum Step number 17 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00140 0.00194 0.00652 0.00667 0.00773 0.00780 0.00894 0.01049 0.01116 0.01164 0.01309 0.01381 0.01428 0.01717 0.01761 0.01836 0.02043 0.02123 0.02388 0.02495 0.02849 0.02901 0.02949 0.03049 0.03061 0.04274 0.04412 0.04631 0.04675 0.04796 0.05524 0.05548 0.05690 0.05743 0.05886 0.05946 0.06424 0.06503 0.06894 0.07060 0.07217 0.07352 0.07440 0.07523 0.07643 0.08390 0.09549 0.09879 0.10162 0.10408 0.12266 0.13563 0.14907 0.15319 0.15845 0.15989 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16017 0.16027 0.16034 0.16061 0.16073 0.16190 0.16465 0.18260 0.18917 0.21762 0.21948 0.22246 0.22976 0.23236 0.23898 0.24508 0.24839 0.24993 0.25011 0.25061 0.25732 0.25866 0.27081 0.28432 0.29336 0.30584 0.30953 0.31530 0.31606 0.32446 0.32597 0.32650 0.33295 0.33819 0.34236 0.34263 0.34357 0.34390 0.34424 0.34451 0.34492 0.34532 0.34584 0.34590 0.34608 0.34621 0.34654 0.34661 0.34773 0.34794 0.34860 0.34887 0.34950 0.35074 0.35209 0.35264 0.35328 0.35413 0.35429 0.35529 0.35647 0.35708 0.35898 0.38994 0.40175 0.54814 0.55913 0.58846 0.61116 0.93325 0.97754 -3.93757895e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.64320 -1.60059 0.52188 2.54144 -0.09017 3.05896 -2.21783 0.93130 2.06712 -1.06694 -3.13545 0.00508 -0.00172 3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001126 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.460629e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3567 1.4565 1.2191 1.2289 1.5109 1.5384 1.5161 1.5168 1.5302 1.4803 1.0838 1.4723 1.0829 1.0948 1.0899 1.0946 1.0943 1.095 1.0907 1.3429 1.087 1.5079 1.5063 1.5264 1.5155 1.0904 1.0925 1.0966 1.0967 1.0963 1.0964 1.0899 1.5157 1.091 1.0928 1.3507 1.4862 1.468 1.4969 1.0899 1.0953 1.0946 1.5114 1.0958 1.0956 1.332 1.0882 1.0849 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.9 118.0289 120.3101 119.8155 115.7012 113.1064 123.259 113.1185 119.2458 112.7154 116.0704 120.7081 114.6573 120.0676 117.2453 114.2637 110.5854 112.5493 109.2977 108.3317 107.846 108.09 109.9253 110.0015 112.7598 107.8531 107.9687 108.1849 126.8357 115.5967 117.5676 123.0653 110.5233 126.4037 120.7762 125.0587 114.165 109.6391 110.2028 108.5019 105.2744 112.5917 110.6058 112.1704 110.6544 110.6373 108.3585 108.3634 106.45 110.1449 110.0909 113.7831 106.4104 108.104 108.014 104.1682 113.7083 110.9459 110.8526 108.9102 108.159 111.5008 120.7269 127.7718 109.6063 128.2365 122.1196 125.0394 126.0773 108.8832 112.0997 110.0592 110.2498 108.3884 109.3251 106.5461 114.636 108.9303 110.1889 108.3854 108.4686 105.8543 126.4036 114.32 119.275 120.9701 122.1081 116.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 2.2711 -176.7781 -149.0628 95.5099 -25.7276 -142.2429 6.1266 3.4662 151.8357 1.6102 144.603 -139.4481 3.5447 -151.603 -30.2886 89.8186 -81.6723 39.6421 159.7493 60.3217 -178.3639 -58.2567 157.67 -83.7113 37.1441 88.5767 -152.8046 -31.9492 -55.0606 63.5581 -175.5865 136.0793 -10.2453 -5.2208 -151.5455 140.7078 -39.2914 -146.8691 33.1317 -6.8155 173.1853 122.4775 -56.5324 -167.9162 13.0739 -20.6499 160.3402 -179.9564 -0.0474 0.0428 179.9518 0.213 121.3495 -120.9176 -179.7054 -58.5689 59.164 122.2148 -120.746 0.656 -57.8709 59.1683 -179.4297 -125.8994 113.3145 -8.8642 -7.3737 -128.1598 109.6615 113.2085 -7.5776 -129.7563 124.8714 -55.3507 6.7245 -173.4975 -115.1544 64.6235 -174.0046 5.9993 -51.3262 128.6778 67.5565 -112.4395 -2.9834 179.2352 177.2581 -0.5233 -178.4149 60.873 -56.3759 1.3237 -119.3884 123.3627 177.9487 -2.0553 -4.1087 175.8872 85.8162 -152.5751 -36.8642 -91.7161 29.8927 145.6036 -5.1577 175.273 -127.0637 53.3669 118.4468 -61.1225 -179.6487 0.2898 -0.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490750548 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4245,.593,-.0733;-.7701,.3955,1.8146;4.67,2.1051,-.8672;-2.4264,-1.5368,-.0615;-3.1731,-.2564,.1599;-1.7275,-.2067,-.2958;-2.0874,-2.3799,1.1426;-2.6874,-2.3618,-1.298;-4.2281,.2234,-.753;-.6791,.2842,.6129;-5.3896,.7879,-.4042;1.5896,1.0614,.6145;-6.3738,1.2196,-1.4496;-5.8382,1.0351,1.0043;2.3239,2.0751,-.2504;2.5697,-.0704,.8139;3.7784,.2279,.3108;3.7304,1.5397,-.3422;2.1628,-1.3076,1.5225;5.0247,-.5867,.3247;5.2652,-1.3636,-.9374;4.4229,-1.4968,-1.9549;-3.311,-.0131,1.2078;-1.5616,.0323,-1.3404;-1.1497,-2.9198,.9937;-2.0055,-1.8052,2.0624;-2.8713,-3.1242,1.2949;-1.8483,-3.0338,-1.4868;-3.5794,-2.9773,-1.1662;-2.8277,-1.7566,-2.1924;-4.03,.1007,-1.8139;1.308,1.4869,1.5799;-6.0301,.9949,-2.4591;-7.3397,.729,-1.3039;-6.563,2.2945,-1.3882;-6.1848,2.066,1.1211;-6.6911,.3946,1.252;-5.0661,.8579,1.7523;2.3148,3.0814,.1691;1.894,2.1358,-1.2526;2.9909,-2.0026,1.6443;1.372,-1.8273,.9754;1.7603,-1.0722,2.5095;5.885,.0678,.4962;5.0222,-1.2816,1.1689;6.2301,-1.8583,-.9864;4.6904,-2.0884,-2.8209;3.4435,-1.033,-1.9698; 0.000000 2.242795 0.000000 4.576107 6.301508 0.000000 3.558591 3.161754 8.016890 0.000000 3.703882 2.989605 8.255040 1.498616 0.000000 2.306571 2.394435 6.826329 1.520624 1.516547 0.000000 4.077513 3.144768 8.355620 1.508565 2.579495 2.630847 0.000000 4.462557 4.578971 8.617936 1.509231 2.606518 2.563183 2.513402 0.000000 4.716462 4.310435 9.095544 2.611948 1.475277 2.578131 3.866912 3.058410 0.000000 1.335690 1.210246 5.841104 2.612278 2.591885 1.471781 3.059666 3.832282 3.803265 0.000000 5.826736 5.139729 10.155959 3.781790 2.514253 3.796273 4.830343 4.245155 1.337690 4.845312 0.000000 1.431708 2.729761 3.574029 4.830644 4.962507 3.666037 5.063709 5.802395 6.034664 2.398051 7.058393 0.000000 6.964473 6.537294 11.094501 5.010653 3.874743 4.995373 6.168464 5.141913 2.466172 6.128547 1.499340 8.228060 0.000000 6.370054 5.172169 10.726988 4.403466 3.079534 4.486637 5.074424 5.173673 2.517785 5.228125 1.498717 7.438010 2.518453 0.000000 2.415660 4.081353 2.426041 5.970404 5.985051 4.649973 6.422312 6.774620 6.827082 3.601366 7.821588 1.521426 8.821516 8.323113 0.000000 2.414312 3.517420 3.459796 5.279880 5.782897 4.440253 5.208641 6.111229 6.982163 3.274199 8.097516 1.510354 9.315216 8.482330 2.407496 0.000000 3.395504 4.793557 2.388806 6.461585 6.970005 5.556257 6.473022 7.148488 8.076830 4.468050 9.212839 2.361743 10.351315 9.675272 2.417140 1.342822 0.000000 3.449309 5.120095 1.215762 6.888389 7.151023 5.730740 7.170419 7.571228 8.077079 4.683165 9.151137 2.393166 10.169775 9.676027 1.507800 2.297021 1.466111 0.000000 3.029888 3.404004 4.862401 4.860251 5.606548 4.433114 4.399775 5.708824 6.954457 3.381890 8.070998 2.600915 9.385806 8.352943 3.822444 1.482648 2.536959 3.747193 0.000000 4.765711 6.063337 2.965167 7.521348 8.206135 6.791314 7.380137 8.078381 9.350483 5.777081 10.529861 3.821023 11.676346 11.004281 3.835398 2.556010 1.488981 2.577114 3.185134 0.000000 5.292170 6.862349 3.520121 7.743198 8.581051 7.116706 7.708372 8.023037 9.626740 6.360243 10.882862 4.668913 11.933198 11.524227 4.576892 3.464844 2.510240 3.337545 3.959650 1.501392 0.000000 4.888240 6.690048 3.770637 7.106282 7.981866 6.499558 7.263483 7.192736 8.901843 5.982956 10.193573 4.601477 11.144637 10.975271 4.479916 3.624279 2.919463 3.507273 4.151651 2.527238 1.327608 0.000000 3.995314 2.644168 8.514018 2.171409 1.084557 2.192204 2.665175 3.490568 2.177477 2.714668 2.749625 5.051958 4.238164 2.743476 6.183720 5.894131 7.150002 7.375330 5.633562 8.401974 8.942945 8.486285 0.000000 2.421689 3.272996 6.584277 2.201258 2.220632 1.084350 3.501555 2.645928 2.737075 2.158202 4.012556 3.848436 4.957697 4.979156 4.523022 4.660370 5.592886 5.592349 4.884939 6.821683 6.979690 6.207268 3.091220 0.000000 3.994555 3.436409 7.910860 2.157813 3.447152 3.059003 1.092147 2.815665 4.733566 3.260722 5.803220 4.847390 7.098991 6.133715 6.209850 4.688862 5.887366 6.744478 3.721782 6.634372 6.877637 6.463263 3.628434 3.785901 0.000000 4.027066 2.535875 8.272523 2.181763 2.716914 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.504,-.7534,.2051;-.6935,-.6489,-1.715;4.838,-2.1437,.9692;-2.2528,1.4875,.0666;-3.087,.2477,-.1566;-1.6536,.1011,.3587;-1.7937,2.2659,-1.1508;-2.4974,2.3669,1.278;-4.2142,-.1411,.7207;-.611,-.4661,-.5125;-5.3884,-.6677,.337;1.6786,-1.2594,-.4918;-6.4474,-1.014,1.353;-5.7799,-.9636,-1.0871;2.4602,-2.1915,.4303;2.6291,-.1224,-.809;3.8654,-.3595,-.3195;3.8652,-1.6227,.4285;2.1653,1.0636,-1.5752;5.0859,.5001,-.4296;5.2067,1.5624,.6386;4.3027,1.8494,1.5738;-3.1847,-.0168,-1.2031;-1.5253,-.1232,1.4102;-.8528,2.7858,-.9429;-1.6481,1.6294,-2.0234;-2.5455,3.0206,-1.4022;-1.6012,2.9548,1.4992;-3.3155,3.0657,1.0745;-2.7529,1.7943,2.1704;-4.0599,.0229,1.7841;1.3518,-1.7532,-1.4073;-6.1319,-.7819,2.3729;-7.3755,-.4679,1.1458;-6.697,-2.0807,1.303;-6.0294,-2.0255,-1.1973;-6.6843,-.4037,-1.3532;-5.0063,-.7202,-1.8153;2.4622,-3.2322,.1028;2.0649,-2.1556,1.4484;2.9682,1.7804,-1.7469;1.3601,1.5702,-1.0323;1.7453,.7528,-2.537;5.9755,-.1382,-.3844;5.1173,.9883,-1.4098;6.1339,2.1308,.6025;4.4793,2.6382,2.2976;3.3615,1.3137,1.6504; 0.5904468 0.1151196 0.1084271 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= 646 645 645 645 646 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.63D-07 NBFU= 639 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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 -1.61687243e+00 1.54380367e+00 -2.96396836e-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 48 8 8 8 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 1 1 1 1 1 1 1 0.002477791 0.000164695 -0.012168131 -0.001233166 0.001240340 0.016091827 0.014092201 0.009927649 -0.008415269 -0.000329471 -0.006767300 0.000350517 -0.007741873 0.003462059 0.003469893 0.006492385 0.005177776 -0.004027451 0.000848522 -0.002377594 0.003818365 -0.000474152 -0.001922318 -0.004261617 0.002004190 -0.000344312 -0.001994145 -0.009496845 -0.004297836 -0.006804789 -0.001300763 0.000830793 0.000180659 0.006879008 0.004197986 0.005395294 -0.001966039 0.000695974 -0.003083158 -0.000379344 0.000411370 0.004678090 -0.002229876 0.005061931 -0.001521707 -0.002705439 -0.003148235 0.004092972 0.003465766 0.001558205 -0.000603143 -0.009463510 -0.007360701 0.006538226 0.000193424 -0.003064616 0.000861739 0.001806507 -0.000625219 0.002948308 0.002850292 -0.001710948 -0.000198809 -0.002340166 -0.000996994 -0.003572450 0.001190405 0.000014117 -0.000346991 0.000948510 0.000358609 0.001194384 0.001940712 -0.000560742 -0.000753158 0.000857358 0.002359624 0.000571409 -0.001812871 -0.001381319 -0.000269197 0.001869512 -0.001212725 0.000167907 -0.001831156 -0.001052086 0.000837328 -0.000395106 0.001096348 -0.000715262 0.000378285 -0.000416767 -0.000403799 -0.002000240 -0.001278984 -0.000597090 0.000838240 -0.000560182 -0.001699460 -0.002056005 -0.001137828 0.000751938 -0.000372883 0.002363531 0.000599688 -0.000364588 0.001314177 -0.000351284 -0.001242801 -0.000710807 -0.000227587 0.000678777 -0.000380045 0.000112581 0.000979125 0.000880263 0.000268746 -0.000342757 -0.001135452 -0.000407586 0.001536350 -0.000700787 -0.000243311 -0.002129839 0.000650604 -0.001211855 -0.001390040 0.001305999 0.001362179 0.000624968 0.001759506 -0.000504833 -0.000426569 -0.000885909 0.000880646 0.001707289 -0.000866203 0.000164352 0.000441576 -0.001030658 -0.001601470 -0.001075695 0.001095009 0.000646504 0.016091827 0.003488901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639900433665 -965.639901396575 -0.000000962910 -965.639901401740 -0.000000005165 -965.639901407199 -0.000000005459 -965.639901407738 -0.000000000539 -965.639901407881 -0.000000000143 -965.639901407880 0.000000000001 -965.639901407971 -0.000000000090 -965.639901408 8 9.613220413328e+02 -5.821409032809e+03 2.107285807776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT57736.900S 2025-01-27T13:34:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H 0.153619 -0.353986 -0.444628 0.302639 0.560335 -0.119539 -0.611410 -0.583673 -0.139737 -0.326750 0.119806 -0.752924 -0.650719 -0.780582 -0.582827 0.488996 1.364442 -0.085257 -0.637258 -0.988232 0.021408 -0.475381 0.165962 0.191560 0.158943 0.159450 0.161266 0.162024 0.158975 0.152892 0.137783 0.237211 0.149145 0.158296 0.159503 0.157516 0.170470 0.151378 0.222825 0.231136 0.175764 0.200563 0.199501 0.190337 0.189400 0.164073 0.158668 0.157017 -0.00000 -19.17673 -19.12195 -19.12173 -10.31427 -10.26719 -10.24411 -10.20848 -10.19882 -10.18715 -10.18601 -10.18355 -10.17845 -10.17841 -10.17790 -10.17560 -10.16804 -10.16079 -10.15944 -10.15646 -10.15550 -10.15508 -10.15492 -1.11476 -1.05005 -1.03113 -0.88512 -0.87292 -0.80651 -0.80308 -0.76282 -0.74596 -0.73280 -0.71005 -0.69011 -0.68618 -0.68059 -0.67224 -0.63129 -0.58012 -0.56814 -0.56129 -0.55443 -0.53583 -0.51660 -0.50129 -0.49244 -0.47866 -0.47784 -0.47090 -0.46484 -0.45628 -0.44899 -0.43673 -0.42979 -0.42911 -0.42466 -0.42174 -0.41457 -0.40868 -0.39890 -0.39656 -0.39269 -0.38941 -0.38453 -0.37984 -0.37836 -0.37337 -0.37154 -0.36748 -0.36282 -0.36063 -0.35147 -0.34817 -0.32776 -0.31964 -0.31421 -0.29716 -0.28075 -0.27128 -0.26693 -0.26396 -0.22736 -0.06248 -0.01677 0.00043 0.00457 0.01119 0.01362 0.02098 0.02122 0.02280 0.03163 0.03479 0.03636 0.04024 0.04415 0.04869 0.05057 0.05293 0.05503 0.05897 0.06048 0.06402 0.06746 0.07297 0.07333 0.07829 0.08293 0.08440 0.08683 0.08698 0.09217 0.09365 0.09884 0.10330 0.10610 0.11047 0.11141 0.11463 0.11913 0.12427 0.12624 0.12728 0.13294 0.13386 0.13511 0.13874 0.14161 0.14322 0.14405 0.14708 0.15078 0.15318 0.15699 0.15911 0.16159 0.16602 0.16887 0.17290 0.17482 0.18083 0.18283 0.18598 0.19104 0.19273 0.19390 0.19499 0.19713 0.19996 0.20251 0.20484 0.20575 0.20743 0.20962 0.21596 0.21649 0.21962 0.22229 0.22655 0.22957 0.23132 0.23363 0.23624 0.23836 0.24350 0.24452 0.24654 0.24723 0.24912 0.25167 0.25369 0.25833 0.25957 0.26403 0.26953 0.27059 0.27483 0.27579 0.27741 0.28032 0.28249 0.28717 0.28975 0.29185 0.29713 0.29741 0.30345 0.30480 0.30559 0.30826 0.31574 0.31717 0.32054 0.32331 0.32670 0.33181 0.33305 0.34316 0.34429 0.34534 0.35313 0.35802 0.36081 0.36368 0.37392 0.37701 0.37945 0.38382 0.38898 0.39949 0.40106 0.40408 0.40780 0.41757 0.42377 0.42674 0.43061 0.43875 0.44464 0.45238 0.45734 0.46068 0.46416 0.47086 0.47664 0.48744 0.49468 0.49974 0.50587 0.51117 0.51711 0.52787 0.53198 0.54220 0.54499 0.55125 0.55692 0.56033 0.57031 0.57189 0.57631 0.58188 0.58700 0.59618 0.60386 0.60623 0.61377 0.61912 0.62226 0.62354 0.62839 0.63420 0.63744 0.64204 0.64647 0.65187 0.65431 0.65965 0.66621 0.66694 0.67234 0.67674 0.67837 0.68418 0.68697 0.69253 0.69740 0.70064 0.70099 0.70488 0.70900 0.71201 0.71510 0.72004 0.72091 0.72326 0.73160 0.73485 0.73818 0.74292 0.74374 0.75118 0.75367 0.75750 0.76607 0.76916 0.77310 0.77689 0.78054 0.79241 0.79875 0.80388 0.80981 0.82344 0.82602 0.83445 0.83759 0.84013 0.84924 0.85695 0.87255 0.87966 0.88211 0.89275 0.90768 0.91437 0.92124 0.93781 0.94106 0.94889 0.94989 0.96967 0.98182 0.99031 0.99976 1.00568 1.02105 1.04443 1.04837 1.06973 1.07972 1.08194 1.09238 1.09479 1.11027 1.11203 1.12340 1.13537 1.14458 1.15052 1.16409 1.16602 1.18157 1.18634 1.18831 1.21034 1.23057 1.24617 1.25529 1.26149 1.27433 1.27920 1.29208 1.30933 1.32267 1.33180 1.35309 1.35808 1.36844 1.37627 1.40066 1.40270 1.41286 1.41702 1.42185 1.43097 1.43738 1.45765 1.46026 1.46766 1.46969 1.47047 1.47345 1.47828 1.48529 1.50142 1.50976 1.51033 1.51694 1.51936 1.52341 1.52737 1.53630 1.55158 1.55817 1.56000 1.56847 1.58204 1.58474 1.58976 1.59411 1.59865 1.60487 1.61347 1.61677 1.62208 1.63105 1.63219 1.63981 1.65260 1.65788 1.66142 1.66554 1.66894 1.67803 1.68541 1.69333 1.69963 1.70439 1.71011 1.71303 1.72334 1.72560 1.73221 1.73676 1.74364 1.75095 1.75785 1.76630 1.77743 1.78068 1.78628 1.80046 1.80492 1.81089 1.81644 1.82018 1.83957 1.84332 1.85471 1.86028 1.87507 1.87889 1.89208 1.89680 1.90127 1.90410 1.91598 1.92151 1.93207 1.94912 1.95875 1.96688 1.97993 1.98412 2.00430 2.01150 2.02213 2.03216 2.04619 2.04862 2.05490 2.06550 2.06992 2.08758 2.10171 2.10694 2.11484 2.12495 2.13142 2.14866 2.15017 2.16062 2.16966 2.17994 2.18495 2.18740 2.19305 2.21732 2.22339 2.23462 2.24505 2.24762 2.26996 2.29023 2.30376 2.31645 2.32672 2.34166 2.35004 2.36602 2.38327 2.38853 2.40563 2.42415 2.42957 2.44375 2.45355 2.45902 2.47142 2.47645 2.48708 2.49033 2.50555 2.51362 2.51649 2.52797 2.53319 2.54457 2.54642 2.55131 2.55363 2.55846 2.56764 2.57110 2.57188 2.58433 2.58983 2.60226 2.61744 2.62301 2.63202 2.63565 2.64233 2.65016 2.66219 2.66975 2.67359 2.68061 2.68555 2.69710 2.71305 2.72724 2.73239 2.74993 2.75075 2.76281 2.76708 2.77223 2.78375 2.78814 2.79891 2.80816 2.83228 2.83932 2.84718 2.85410 2.85867 2.86668 2.87942 2.88407 2.89103 2.89438 2.90897 2.91885 2.92624 2.93798 2.94980 2.95985 2.96821 2.98064 2.98357 3.00350 3.02004 3.04183 3.06514 3.07559 3.08227 3.09265 3.10855 3.11784 3.13644 3.14783 3.16159 3.17769 3.18428 3.19498 3.21505 3.22113 3.23689 3.24870 3.27805 3.30108 3.31681 3.34445 3.35403 3.36839 3.37386 3.45409 3.50511 3.52983 3.54595 3.57950 3.61890 3.65909 3.67126 3.68596 3.70459 3.75885 3.76926 3.78202 3.80485 3.81708 3.82076 3.83157 3.83628 3.84289 3.84625 3.85630 3.85920 3.87151 3.89581 3.92677 3.99263 4.05437 4.09811 4.15099 4.16744 4.21217 4.26263 4.28116 4.30670 4.31528 4.40655 4.45037 4.53920 4.57074 4.59850 5.07263 5.10834 5.13813 5.21392 5.28408 5.38715 5.66278 5.73477 5.90805 23.65114 23.69698 23.78026 23.80756 23.83157 23.86047 23.88487 23.89631 23.90960 23.94194 23.94848 23.97904 23.99684 24.00018 24.00504 24.01784 24.20018 24.24945 24.27279 49.93128 50.01945 50.02213 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 48 O O O 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 H H H H H H H 0.119579 -0.344664 -0.451283 0.283093 0.595627 -0.158150 -0.593057 -0.578984 -0.190340 -0.349278 0.153108 -0.667780 -0.646241 -0.770624 -0.594387 0.514731 1.304142 -0.023261 -0.700531 -1.008789 0.034498 -0.487913 0.167376 0.193390 0.158538 0.156788 0.163415 0.165091 0.160810 0.153696 0.139077 0.239128 0.150748 0.160169 0.158595 0.162265 0.165328 0.151348 0.223534 0.232108 0.181082 0.204791 0.204157 0.187285 0.194818 0.165651 0.160132 0.161184 -0.00000 -1.74890322e+00 1.55222598e+00 -4.41210000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4453 3.9454 -1.1214 6.0485 -147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173 -6.9701 4.4847 2.4855 17.9078 -19.2441 2.9173 -195.9387 -0.6482 6.1101 -29.5136 100.2138 -85.1181 -8.8525 9.9149 -12.5679 25.0707 -11656.9842 -1737.8223 -1007.0000 735.0817 -381.4869 54.7976 37.8451 -50.0396 -6.0381 -2365.9963 -2129.7700 -461.2325 127.1004 -42.4914 27.1091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6399014 3.982E-9 4.646E-6 -5.5209357,3.2889408,2.2319949,-14.2074574,13.342252,2.0877161 C01 [X(C19H26O3)] -1.7643855 -1.5629589 0.3268598 -0.000016976 -0.000006829 0.000014432 0.000001802 0.000002003 0.000005570 0.000003310 0.000002444 0.000001459 0.000001720 0.000000607 -0.000012587 -0.000013550 0.000002792 -0.000000932 0.000001395 -0.000005752 0.000010581 -0.000001550 0.000001220 0.000007829 0.000002060 0.000000737 0.000000457 0.000003653 -0.000001890 0.000001376 0.000012882 0.000006838 -0.000025223 0.000005092 0.000001866 -0.000002619 0.000001860 0.000004571 -0.000000833 -0.000002856 0.000002235 -0.000002544 -0.000002050 0.000001146 0.000003061 0.000001125 0.000003336 -0.000000952 0.000005790 -0.000004020 0.000003080 -0.000000109 0.000014968 -0.000007764 -0.000009632 -0.000015300 0.000001683 -0.000004555 -0.000001238 0.000003607 0.000004475 -0.000000097 0.000003057 -0.000001012 -0.000000997 -0.000002670 0.000000171 -0.000002754 0.000002987 0.000003699 -0.000003503 0.000000076 0.000001859 0.000001633 -0.000000541 -0.000001845 -0.000000418 -0.000000069 0.000000288 -0.000000829 -0.000003546 0.000000614 0.000002972 -0.000000933 -0.000001600 0.000001367 0.000000389 0.000001814 0.000000495 -0.000000302 0.000000929 -0.000001520 0.000001512 -0.000001176 -0.000002114 0.000000543 0.000000539 -0.000001919 0.000000077 0.000000277 0.000000029 0.000000818 0.000002030 0.000000776 -0.000001767 0.000000800 -0.000002312 -0.000001394 0.000000270 -0.000001118 -0.000002533 0.000000904 0.000000772 -0.000002514 -0.000000635 0.000001410 -0.000002529 0.000000760 -0.000001194 0.000001116 0.000001396 -0.000001680 0.000002389 -0.000002132 0.000001040 0.000000356 0.000001126 0.000000031 -0.000000360 0.000000161 0.000000487 -0.000001545 -0.000002469 -0.000002329 0.000001974 -0.000003430 -0.000000440 -0.000000164 0.000000237 0.000002348 0.000001575 0.000000772 0.000000331 0.000002732 0.000001769 -0.000000202 0.000001585 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4436,.7366,-.17;-.7613,.5093,1.7348;4.7927,2.1365,-.8231;-2.3338,-1.483,-.196;-3.1575,-.2541,.1108;-1.721,-.0851,-.3889;-1.8859,-2.3486,.9653;-2.5821,-2.2734,-1.4666;-4.278,.2055,-.7403;-.6764,.4102,.5226;-5.4488,.7149,-.3241;1.6204,1.1817,.5637;-6.5011,1.141,-1.3165;-5.8425,.9143,1.1161;2.4136,2.1686,-.2888;2.5594,.0166,.8035;3.7995,.2758,.3353;3.8133,1.5881,-.3228;2.0823,-1.2156,1.4837;5.0118,-.6006,.3884;5.1267,-1.5869,-.751;4.2234,-1.7996,-1.7065;-3.2563,-.0623,1.1729;-1.5871,.2108,-1.4219;-.9491,-2.8614,.7243;-1.7376,-1.7759,1.8806;-2.6454,-3.1121,1.1614;-1.6906,-2.8526,-1.7257;-3.4072,-2.9771,-1.3146;-2.8294,-1.6376,-2.3175;-4.1216,.1146,-1.8121;1.2949,1.6134,1.5107;-6.1842,.9777,-2.3491;-7.4348,.5904,-1.1505;-6.7412,2.2039,-1.1928;-6.0828,1.9681,1.2994;-6.7528,.3456,1.3399;-5.0737,.6134,1.8276;2.4239,3.1838,.1106;2.0215,2.2076,-1.308;2.8781,-1.95,1.6073;1.2745,-1.6756,.9045;1.6618,-.9688,2.4637;5.9073,.031,.3904;5.0355,-1.1564,1.3323;6.0486,-2.165,-.752;4.3953,-2.5374,-2.483;3.2873,-1.251,-1.7481; Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF65 water EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4436,.7366,-.17;-.7613,.5093,1.7348;4.7927,2.1365,-.8231;-2.3338,-1.483,-.196;-3.1575,-.2541,.1108;-1.721,-.0851,-.3889;-1.8859,-2.3486,.9653;-2.5821,-2.2734,-1.4666;-4.278,.2055,-.7403;-.6764,.4102,.5226;-5.4488,.7149,-.3241;1.6204,1.1817,.5637;-6.5011,1.141,-1.3165;-5.8425,.9143,1.1161;2.4136,2.1686,-.2888;2.5594,.0166,.8035;3.7995,.2758,.3352;3.8133,1.5881,-.3228;2.0823,-1.2156,1.4837;5.0118,-.6006,.3884;5.1267,-1.5869,-.751;4.2234,-1.7996,-1.7065;-3.2563,-.0623,1.1729;-1.5871,.2108,-1.4219;-.9491,-2.8614,.7243;-1.7376,-1.7759,1.8806;-2.6454,-3.1121,1.1614;-1.6906,-2.8526,-1.7257;-3.4072,-2.9771,-1.3146;-2.8294,-1.6376,-2.3175;-4.1216,.1146,-1.8121;1.2949,1.6134,1.5107;-6.1842,.9777,-2.3491;-7.4348,.5904,-1.1505;-6.7412,2.2039,-1.1928;-6.0828,1.9681,1.2994;-6.7528,.3456,1.3399;-5.0737,.6134,1.8276;2.4239,3.1838,.1106;2.0215,2.2076,-1.308;2.8781,-1.95,1.6073;1.2745,-1.6756,.9045;1.6618,-.9688,2.4637;5.9073,.031,.3904;5.0355,-1.1564,1.3323;6.0486,-2.165,-.752;4.3953,-2.5374,-2.483;3.2873,-1.251,-1.7481; Optimization Allethrin CONF65 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 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3567 1.4565 1.2191 1.2289 1.5109 1.5384 1.5161 1.5168 1.5302 1.4803 1.0838 1.4723 1.0829 1.0948 1.0899 1.0946 1.0943 1.095 1.0907 1.3429 1.087 1.5079 1.5063 1.5264 1.5155 1.0904 1.0925 1.0966 1.0967 1.0963 1.0964 1.0899 1.5157 1.091 1.0928 1.3507 1.4862 1.468 1.4969 1.0899 1.0953 1.0946 1.5114 1.0958 1.0956 1.332 1.0882 1.0849 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.9 118.0289 120.3101 119.8155 115.7012 113.1064 123.259 113.1185 119.2458 112.7154 116.0704 120.7081 114.6573 120.0676 117.2453 114.2637 110.5854 112.5493 109.2977 108.3317 107.846 108.09 109.9253 110.0015 112.7598 107.8531 107.9687 108.1849 126.8357 115.5967 117.5676 123.0653 110.5233 126.4037 120.7762 125.0587 114.165 109.6391 110.2028 108.5019 105.2744 112.5917 110.6058 112.1704 110.6544 110.6373 108.3585 108.3634 106.45 110.1449 110.0909 113.7831 106.4104 108.104 108.014 104.1682 113.7083 110.9459 110.8526 108.9102 108.159 111.5008 120.7269 127.7718 109.6063 128.2365 122.1196 125.0394 126.0773 108.8832 112.0997 110.0592 110.2498 108.3884 109.3251 106.5461 114.636 108.9303 110.1889 108.3854 108.4686 105.8543 126.4036 114.32 119.275 120.9701 122.1081 116.9218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 2.2711 -176.7781 -149.0628 95.5099 -25.7276 -142.2429 6.1266 3.4662 151.8357 1.6102 144.603 -139.4481 3.5447 -151.603 -30.2886 89.8186 -81.6723 39.6421 159.7493 60.3217 -178.3639 -58.2567 157.67 -83.7113 37.1441 88.5767 -152.8046 -31.9492 -55.0606 63.5581 -175.5865 136.0793 -10.2453 -5.2208 -151.5455 140.7078 -39.2914 -146.8691 33.1317 -6.8155 173.1853 122.4775 -56.5324 -167.9162 13.0739 -20.6499 160.3402 -179.9564 -0.0474 0.0428 179.9518 0.213 121.3495 -120.9176 -179.7054 -58.5689 59.164 122.2148 -120.746 0.656 -57.8709 59.1683 -179.4297 -125.8994 113.3145 -8.8642 -7.3737 -128.1598 109.6615 113.2085 -7.5776 -129.7563 124.8714 -55.3507 6.7245 -173.4975 -115.1544 64.6235 -174.0046 5.9993 -51.3262 128.6778 67.5565 -112.4395 -2.9834 179.2352 177.2581 -0.5233 -178.4149 60.873 -56.3759 1.3237 -119.3884 123.3627 177.9487 -2.0553 -4.1087 175.8872 85.8162 -152.5751 -36.8642 -91.7161 29.8927 145.6036 -5.1577 175.273 -127.0637 53.3669 118.4468 -61.1225 -179.6487 0.2898 -0.0986 179.8399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00087 0.00103 0.00132 0.00158 0.00165 0.00227 0.00269 0.00277 0.00320 0.00728 0.00769 0.01215 0.01386 0.01451 0.01612 0.01825 0.01886 0.01948 0.01986 0.02129 0.02407 0.02433 0.02706 0.02927 0.03186 0.03452 0.03692 0.03886 0.03968 0.04364 0.04413 0.04527 0.04547 0.04600 0.04646 0.04822 0.05234 0.05415 0.05479 0.05550 0.05603 0.05751 0.05870 0.06180 0.06200 0.06335 0.06674 0.06693 0.08423 0.08854 0.09531 0.10264 0.11127 0.11857 0.11931 0.12034 0.12081 0.12159 0.12178 0.12394 0.13007 0.13198 0.13437 0.13621 0.13852 0.13954 0.14016 0.14253 0.14390 0.14608 0.14752 0.15254 0.15462 0.15797 0.16926 0.16963 0.17839 0.18205 0.18438 0.18737 0.19622 0.20411 0.20439 0.21123 0.21740 0.22412 0.22910 0.23165 0.23856 0.25031 0.25583 0.25942 0.27714 0.28482 0.29965 0.30945 0.31594 0.31697 0.31778 0.32013 0.32148 0.32314 0.32404 0.32425 0.32621 0.32805 0.32883 0.32900 0.33006 0.33221 0.33362 0.33544 0.33592 0.33685 0.33910 0.34034 0.34115 0.34286 0.34437 0.34497 0.34618 0.34688 0.34757 0.34776 0.34880 0.35112 0.35577 0.35661 0.35952 0.36431 0.38191 0.45162 0.53134 0.60473 0.61868 0.73191 0.78131 Angle between quadratic step and forces= 79.80 degrees. 1 2 3 0.00271901 0.00000481 0.00000000 0.00000250 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A83 A84 A85 A86 A87 A88 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 D110 D111 D112 D113 D114 2.56385 2.75237 2.30381 2.32233 2.85516 2.90709 2.86500 2.86639 2.89166 2.79738 2.04810 2.78223 2.04629 2.06893 2.05961 2.06849 2.06799 2.06918 2.06106 2.53763 2.05406 2.84950 2.84655 2.88449 2.86385 2.06052 2.06445 2.07231 2.07239 2.07178 2.07191 2.05966 2.86431 2.06164 2.06505 2.55241 2.80848 2.77420 2.82865 2.05957 2.06987 2.06850 2.85608 2.07083 2.07036 2.51705 2.05632 2.05020 2.05173 2.07520 2.05999 2.09981 2.09118 2.01937 1.97408 2.15128 1.97429 2.08123 1.96726 2.02581 2.10675 2.00115 2.09558 2.04632 1.99428 1.93008 1.96436 1.90760 1.89075 1.88227 1.88653 1.91856 1.91989 1.96803 1.88239 1.88441 1.88818 2.21370 2.01754 2.05194 2.14790 1.92900 2.20616 2.10794 2.18269 1.99256 1.91356 1.92340 1.89372 1.83738 1.96510 1.93044 1.95774 1.93128 1.93099 1.89121 1.89130 1.85790 1.92239 1.92145 1.98589 1.85721 1.88677 1.88520 1.81808 1.98458 1.93637 1.93474 1.90084 1.88773 1.94606 2.10708 2.23004 1.91299 2.23815 2.13139 2.18235 2.20046 1.90037 1.95651 1.92090 1.92422 1.89173 1.90808 1.85958 2.00078 1.90119 1.92316 1.89168 1.89313 1.84751 2.20616 1.99526 2.08174 2.11133 2.13119 2.04067 0.03964 -3.08536 -2.60164 1.66696 -0.44903 -2.48261 0.10693 0.06050 2.65003 0.02810 2.52380 -2.43383 0.06187 -2.64597 -0.52864 1.56763 -1.42545 0.69188 2.78815 1.05281 -3.11304 -1.01677 2.75186 -1.46104 0.64829 1.54596 -2.66694 -0.55762 -0.96099 1.10930 -3.06456 2.37503 -0.17881 -0.09112 -2.64497 2.45581 -0.68576 -2.56335 0.57826 -0.11895 3.02265 2.13764 -0.98668 -2.93069 0.22818 -0.36041 2.79846 -3.14083 -0.00083 0.00075 3.14075 0.00372 2.11795 -2.11041 -3.13645 -1.02222 1.03261 2.13305 -2.10742 0.01145 -1.01004 1.03268 -3.13164 -2.19736 1.97771 -0.15471 -0.12870 -2.23681 1.91395 1.97586 -0.13225 -2.26467 2.17942 -0.96605 0.11736 -3.02810 -2.00982 1.12789 -3.03695 0.10471 -0.89581 2.24585 1.17908 -1.96244 -0.05207 3.12824 3.09374 -0.00913 -3.11393 1.06243 -0.98394 0.02310 -2.08372 2.15309 3.10579 -0.03587 -0.07171 3.06981 1.49777 -2.66294 -0.64340 -1.60075 0.52173 2.54126 -0.09002 3.05909 -2.21768 0.93143 2.06729 -1.06679 -3.13546 0.00506 -0.00172 3.13880 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 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-0.03583 -0.07165 3.06992 1.49815 -2.66252 -0.64298 -1.60044 0.52207 2.54161 -0.09051 3.05867 -2.21820 0.93098 2.06675 -1.06726 -3.13539 0.00516 -0.00172 3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.014986 0.002719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.199507e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1787.1947635453 48 48 48 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 -0.0496109077 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.265358 0.000000 4.615260 6.327537 0.000000 3.555417 3.188975 8.017506 0.000000 3.745411 2.993545 8.354155 1.510886 0.000000 2.325721 2.405073 6.895876 1.538368 1.530200 0.000000 4.029152 3.166158 8.241264 1.516093 2.595022 2.642802 0.000000 4.460507 4.615972 8.616813 1.516830 2.626167 2.586750 2.530665 0.000000 4.785566 4.311095 9.274381 2.631976 1.480312 2.597339 3.892920 3.090030 0.000000 1.356732 1.219126 5.890821 2.616767 2.601283 1.472295 3.044652 3.845839 3.822194 0.000000 5.894464 5.123792 10.351695 3.814450 2.525491 3.813142 4.872527 4.295616 1.342858 4.856519 0.000000 1.456493 2.737907 3.591429 4.828388 5.009451 3.698353 4.991876 5.807009 6.119265 2.423240 7.139993 0.000000 7.050360 6.530998 11.348333 5.050485 3.894020 5.021236 6.219650 5.199909 2.479759 6.151769 1.507889 8.336423 0.000000 6.418826 5.134681 10.879422 4.447406 3.095972 4.500019 5.130671 5.240334 2.529058 5.224497 1.506329 7.488102 2.530298 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0.5904468 0.1151196 0.1084271 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.63D-07 NBFU= 639 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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639901407895 -965.639901408 1 9.613220417990e+02 -5.821409031293e+03 2.107285805793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14928 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.65D+02 5.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.70D+01 1.40D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.74D-01 6.75D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.18D-03 2.82D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.59D-06 9.72D-05. 113 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.45D-09 3.71D-06. 35 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 6.07D-12 1.77D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 7.44D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 871 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.360 -3.632 311.944 17.660 -6.116 309.395 396.150 -9.423 307.067 21.726 -5.662 315.797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49101.600S 2025-01-27T15:18:30.000 -19.17673 -19.12195 -19.12173 -10.31427 -10.26719 -10.24411 -10.20848 -10.19882 -10.18715 -10.18601 -10.18355 -10.17845 -10.17841 -10.17790 -10.17560 -10.16804 -10.16079 -10.15944 -10.15646 -10.15550 -10.15508 -10.15492 -1.11476 -1.05005 -1.03113 -0.88512 -0.87292 -0.80651 -0.80308 -0.76282 -0.74596 -0.73280 -0.71005 -0.69011 -0.68618 -0.68059 -0.67224 -0.63129 -0.58012 -0.56814 -0.56129 -0.55443 -0.53583 -0.51660 -0.50129 -0.49244 -0.47866 -0.47784 -0.47090 -0.46484 -0.45628 -0.44899 -0.43673 -0.42979 -0.42911 -0.42466 -0.42174 -0.41457 -0.40868 -0.39890 -0.39656 -0.39269 -0.38941 -0.38453 -0.37984 -0.37836 -0.37337 -0.37154 -0.36748 -0.36282 -0.36063 -0.35147 -0.34817 -0.32776 -0.31964 -0.31421 -0.29716 -0.28075 -0.27128 -0.26693 -0.26396 -0.22736 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1.16602 1.18157 1.18634 1.18831 1.21034 1.23057 1.24617 1.25529 1.26149 1.27433 1.27920 1.29208 1.30933 1.32267 1.33180 1.35309 1.35808 1.36844 1.37627 1.40066 1.40270 1.41286 1.41702 1.42185 1.43097 1.43738 1.45765 1.46026 1.46766 1.46969 1.47047 1.47345 1.47828 1.48529 1.50142 1.50976 1.51033 1.51694 1.51936 1.52341 1.52737 1.53630 1.55158 1.55817 1.56000 1.56847 1.58204 1.58474 1.58976 1.59411 1.59865 1.60487 1.61347 1.61677 1.62208 1.63105 1.63219 1.63981 1.65260 1.65788 1.66142 1.66554 1.66894 1.67803 1.68541 1.69333 1.69963 1.70439 1.71010 1.71303 1.72334 1.72560 1.73221 1.73676 1.74364 1.75095 1.75785 1.76630 1.77743 1.78068 1.78628 1.80046 1.80492 1.81089 1.81644 1.82018 1.83957 1.84332 1.85471 1.86028 1.87507 1.87889 1.89208 1.89680 1.90127 1.90410 1.91598 1.92151 1.93207 1.94912 1.95875 1.96688 1.97993 1.98412 2.00430 2.01150 2.02213 2.03216 2.04619 2.04862 2.05490 2.06550 2.06992 2.08758 2.10171 2.10694 2.11484 2.12495 2.13142 2.14866 2.15017 2.16062 2.16966 2.17994 2.18495 2.18740 2.19305 2.21732 2.22339 2.23462 2.24505 2.24762 2.26996 2.29023 2.30376 2.31645 2.32672 2.34166 2.35004 2.36602 2.38327 2.38853 2.40563 2.42415 2.42957 2.44375 2.45355 2.45902 2.47142 2.47645 2.48708 2.49033 2.50555 2.51362 2.51649 2.52797 2.53319 2.54457 2.54642 2.55131 2.55363 2.55846 2.56764 2.57110 2.57188 2.58433 2.58983 2.60226 2.61744 2.62301 2.63202 2.63565 2.64233 2.65016 2.66219 2.66975 2.67359 2.68061 2.68555 2.69710 2.71305 2.72724 2.73239 2.74993 2.75075 2.76281 2.76708 2.77223 2.78375 2.78814 2.79891 2.80816 2.83228 2.83932 2.84718 2.85410 2.85867 2.86668 2.87942 2.88407 2.89103 2.89438 2.90897 2.91885 2.92624 2.93798 2.94980 2.95985 2.96821 2.98064 2.98357 3.00350 3.02004 3.04183 3.06514 3.07559 3.08227 3.09265 3.10855 3.11784 3.13644 3.14783 3.16159 3.17769 3.18428 3.19498 3.21505 3.22113 3.23689 3.24870 3.27805 3.30108 3.31681 3.34445 3.35403 3.36839 3.37386 3.45409 3.50511 3.52983 3.54595 3.57950 3.61890 3.65909 3.67126 3.68596 3.70459 3.75885 3.76926 3.78202 3.80485 3.81708 3.82076 3.83157 3.83628 3.84289 3.84625 3.85630 3.85920 3.87151 3.89581 3.92677 3.99263 4.05437 4.09811 4.15099 4.16744 4.21217 4.26263 4.28116 4.30670 4.31528 4.40655 4.45037 4.53920 4.57074 4.59850 5.07263 5.10834 5.13813 5.21392 5.28408 5.38715 5.66278 5.73477 5.90805 23.65114 23.69698 23.78026 23.80756 23.83157 23.86047 23.88487 23.89631 23.90960 23.94194 23.94848 23.97904 23.99684 24.00018 24.00504 24.01784 24.20018 24.24945 24.27279 49.93128 50.01945 50.02213 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 48 O O O 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 H H H H H H H 0.119579 -0.344664 -0.451283 0.283093 0.595627 -0.158150 -0.593057 -0.578984 -0.190340 -0.349278 0.153108 -0.667781 -0.646242 -0.770624 -0.594388 0.514731 1.304142 -0.023262 -0.700531 -1.008789 0.034498 -0.487913 0.167376 0.193390 0.158538 0.156788 0.163415 0.165091 0.160810 0.153696 0.139077 0.239128 0.150748 0.160169 0.158595 0.162265 0.165328 0.151348 0.223534 0.232108 0.181082 0.204791 0.204157 0.187285 0.194818 0.165651 0.160132 0.161184 -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 O O O C C C C C C C C C C C C C C C C C C C 0.119579 -0.344664 -0.451283 0.283093 0.763004 0.035241 -0.114317 -0.099387 -0.051263 -0.349278 0.153108 -0.428652 -0.176729 -0.291683 -0.138746 0.514731 1.304142 -0.023262 -0.110500 -0.626685 0.200150 -0.166597 0.00000 -1.74890332e+00 1.55222623e+00 -4.41210236e-01 4.08359889e+02 -3.63206252e+00 3.11944180e+02 1.76602588e+01 -6.11588328e+00 3.09394837e+02 -8.7604 -5.6836 -0.0007 0.0004 0.0006 3.9124 10.7830 16.0171 21.4215 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5627 15.8444 21.3406 31.5576 36.2998 64.0951 77.4166 87.5495 98.9285 122.5929 122.8744 128.3834 141.3528 154.4007 159.0852 184.6267 192.2019 216.3463 231.2172 246.3744 278.2412 287.4942 293.5017 308.4708 321.7146 339.6015 357.8907 371.0972 401.8207 432.5417 443.9090 465.2745 494.9213 513.4991 523.2198 548.8220 561.6558 575.9147 608.7850 639.2341 657.6254 707.3661 742.0976 755.0480 784.7595 832.5381 838.9953 858.4985 880.7029 899.2399 906.4472 929.2468 945.0734 958.7255 966.2877 974.2120 978.5258 985.6110 1003.3226 1011.2568 1029.7273 1032.1473 1045.5502 1048.9623 1060.8517 1062.2336 1078.8660 1086.7575 1095.2882 1097.5363 1111.5548 1126.5942 1158.2355 1167.7716 1187.7899 1208.2859 1209.2910 1234.1684 1258.3924 1277.1558 1310.4268 1315.5671 1321.2856 1331.5221 1344.6803 1358.7578 1373.2732 1390.9830 1405.0979 1405.2225 1409.5410 1410.4171 1417.1890 1427.0628 1436.6415 1447.9624 1452.4655 1455.4050 1458.4893 1469.7007 1471.8709 1473.2134 1475.0498 1476.5248 1478.9603 1488.8882 1498.1823 1650.7860 1684.0088 1687.9365 1699.4540 1713.7571 3003.0327 3010.9952 3019.3466 3023.2455 3024.4243 3026.6338 3045.8513 3050.2590 3052.3363 3067.9038 3073.1489 3075.3695 3076.4251 3093.2720 3094.3464 3112.9755 3113.5457 3117.0942 3121.1204 3123.0573 3126.2205 3136.3368 3138.7899 3161.9334 3175.4954 3209.5066 3.7452 3.8672 4.0302 3.6048 4.4451 3.8969 3.2063 5.0354 3.3558 1.5063 1.7000 2.1498 2.6567 1.3724 2.0045 1.5262 1.3917 2.0669 2.1925 1.3340 3.1764 3.3389 2.3078 2.9190 3.2039 4.6630 3.0318 3.7479 2.4858 3.0044 2.7484 2.4683 3.4973 2.8833 2.4366 2.7455 1.4952 3.5127 3.4535 4.4244 4.0005 4.4716 3.5588 4.0094 4.2190 3.5417 3.7865 2.7430 1.5731 2.6482 2.6145 3.2662 1.3736 1.7697 1.4055 1.8282 1.5117 1.6521 2.0712 1.2724 1.6853 1.2982 2.0681 1.9501 2.4484 1.6631 1.6836 1.7866 1.5856 1.6353 2.0388 1.9246 2.2894 2.5407 1.3848 2.1075 2.0261 1.3011 2.4383 1.6212 1.9483 1.3379 1.9366 1.8068 1.4163 1.3637 1.7890 1.3317 1.4760 1.3583 1.3921 1.2920 1.2321 1.1104 1.1964 1.7330 1.0768 1.0447 1.1680 1.0422 1.0499 1.0558 1.0771 1.0629 1.0978 1.0722 1.2252 9.8231 10.5686 4.7312 9.5715 6.2970 1.0379 1.0408 1.0385 1.0387 1.0587 1.0402 1.0998 1.0995 1.1010 1.0616 1.1019 1.0985 1.1014 1.1006 1.0860 1.0995 1.0975 1.1024 1.0984 1.0605 1.1010 1.0901 1.0878 1.0875 1.0882 1.1156 0.0002 0.0006 0.0011 0.0021 0.0035 0.0094 0.0113 0.0227 0.0194 0.0133 0.0151 0.0209 0.0313 0.0193 0.0299 0.0307 0.0303 0.0570 0.0691 0.0477 0.1449 0.1626 0.1171 0.1637 0.1954 0.3169 0.2288 0.3041 0.2365 0.3312 0.3191 0.3148 0.5047 0.4479 0.3930 0.4872 0.2779 0.6865 0.7541 1.0652 1.0193 1.3183 1.1547 1.3467 1.5308 1.4463 1.5704 1.1911 0.7189 1.2617 1.2657 1.6617 0.7228 0.9584 0.7732 1.0223 0.8528 0.9456 1.2284 0.7667 1.0529 0.8149 1.3320 1.2642 1.6234 1.1056 1.1546 1.2432 1.1207 1.1606 1.4842 1.4392 1.8095 2.0414 1.1511 1.8128 1.7457 1.1677 2.2750 1.5581 1.9712 1.3643 1.9920 1.8873 1.5089 1.4834 1.9878 1.5181 1.7170 1.5803 1.6295 1.5143 1.4580 1.3323 1.4549 2.1408 1.3384 1.3038 1.4638 1.3264 1.3401 1.3501 1.3807 1.3653 1.4148 1.4004 1.6203 15.7718 17.6586 7.9421 16.2872 10.8964 5.5150 5.5596 5.5779 5.5933 5.7055 5.6143 6.0117 6.0271 6.0437 5.8871 6.1314 6.1213 6.1415 6.2044 6.1264 6.2777 6.2686 6.3110 6.3043 6.0941 6.3396 6.3177 6.3145 6.4058 6.4654 6.7708 0.1241 0.4012 1.6114 0.4697 5.9402 3.0988 0.3768 5.1084 8.5689 1.5977 0.2274 0.3584 1.4003 1.8417 2.7038 2.1281 2.0345 0.7573 5.1246 0.9240 0.4826 11.3503 6.0842 3.1769 7.3682 12.6159 1.8947 10.7986 4.0834 3.2580 4.0603 8.2178 6.1015 12.2851 3.8608 35.0285 19.8383 2.7464 8.7794 20.3327 8.2598 2.5630 28.5426 26.3746 25.0557 10.5927 43.6285 6.8115 96.6920 21.3886 1.6132 25.4987 108.0154 8.2543 2.6956 43.2128 12.6885 10.9368 205.2205 6.9620 22.0802 45.9812 48.4603 47.0655 9.5000 11.6382 25.0304 97.0356 42.0516 10.4057 54.1793 389.2456 466.6129 165.2258 16.3040 26.5039 115.5937 42.1420 35.1200 4.4594 64.2204 10.4071 55.6674 25.7246 41.7260 27.1981 39.2309 88.8567 54.0190 51.0697 26.8622 19.1395 3.2932 16.4178 8.7739 69.7498 26.0809 0.5831 44.0569 29.0601 15.2203 0.3390 23.1758 9.6601 8.0751 32.8736 6.8701 1216.3349 709.1691 6.8275 89.1362 20.1919 51.5227 83.2852 27.9141 83.5980 29.1449 8.1472 28.5090 48.3316 11.2647 6.8061 20.8325 7.1177 86.6461 46.3268 8.4058 20.4319 50.2358 8.4616 20.7221 18.2597 19.9113 20.4735 22.4009 11.8869 8.4434 17.8788 0.02 -0.06 0.02 0.01 -0.08 0.02 0.05 0.06 0.03 0.04 -0.07 0.06 0.02 -0.05 0.01 0.01 -0.09 0.03 0.06 -0.05 0.08 0.03 -0.10 0.07 -0.00 -0.05 -0.01 0.01 -0.08 0.02 -0.05 0.08 -0.05 0.03 -0.04 0.02 -0.06 0.06 -0.07 -0.10 0.27 -0.07 0.05 -0.01 0.03 -0.00 -0.02 -0.01 0.01 0.02 -0.01 0.04 0.03 0.02 -0.03 -0.05 -0.03 -0.02 0.04 -0.03 -0.05 0.08 -0.06 -0.07 0.10 -0.08 0.02 -0.02 0.00 -0.01 -0.12 0.02 0.06 -0.06 0.11 0.08 -0.03 0.07 0.07 -0.04 0.08 0.04 -0.12 0.11 0.05 -0.08 0.08 0.00 -0.12 0.05 0.03 -0.17 0.01 0.03 -0.06 0.03 -0.02 -0.08 -0.05 -0.02 0.15 0.01 -0.15 0.08 -0.18 -0.17 0.30 -0.19 -0.07 0.36 0.01 -0.10 0.31 -0.06 0.08 -0.01 0.04 0.05 -0.01 0.03 -0.05 -0.04 -0.05 -0.04 -0.05 -0.04 -0.03 -0.08 -0.02 -0.00 0.07 -0.00 -0.02 0.01 -0.04 -0.06 0.10 -0.08 -0.09 0.13 -0.11 -0.05 0.08 -0.07 0.02 -0.02 -0.06 -0.00 -0.07 -0.05 0.02 0.03 -0.02 0.00 -0.04 -0.10 0.01 -0.06 -0.02 0.02 -0.03 -0.05 -0.04 -0.09 -0.14 0.02 0.00 -0.13 0.04 -0.03 0.03 0.01 -0.04 -0.05 -0.01 0.05 0.09 0.03 0.01 -0.06 0.03 0.07 0.14 -0.12 0.12 0.10 0.03 -0.01 -0.08 0.02 0.03 -0.01 0.01 0.04 0.01 0.02 0.02 -0.02 0.01 0.04 0.01 -0.01 0.07 0.08 -0.04 0.00 0.15 -0.05 -0.09 0.17 -0.02 -0.11 -0.01 0.05 0.02 -0.05 -0.04 -0.07 -0.19 -0.06 -0.12 -0.12 -0.06 -0.11 -0.15 0.02 0.03 -0.17 0.01 -0.01 -0.13 0.05 0.04 -0.10 0.11 -0.07 0.03 0.05 0.03 -0.08 0.11 0.01 0.13 0.05 0.12 0.22 -0.03 0.08 0.12 -0.18 0.14 0.08 -0.11 0.18 0.18 -0.16 0.11 0.06 0.06 0.00 -0.12 0.01 -0.06 -0.09 -0.01 0.06 0.05 -0.01 0.01 0.02 0.03 0.06 -0.00 0.01 0.09 0.04 -0.01 0.14 0.11 -0.05 0.02 0.20 -0.07 -0.14 0.23 -0.04 -0.12 0.12 -0.01 0.06 0.06 0.01 -0.01 0.04 0.05 -0.02 -0.07 -0.08 -0.03 -0.03 -0.03 -0.06 -0.01 -0.04 -0.00 0.01 -0.09 -0.04 -0.04 -0.13 -0.01 -0.06 -0.03 -0.07 -0.01 -0.01 0.01 0.04 -0.06 -0.01 -0.03 0.00 0.06 0.08 -0.05 -0.04 -0.03 -0.09 0.10 -0.04 0.01 0.07 0.10 0.01 0.05 0.05 0.03 0.02 -0.01 0.03 0.02 -0.01 -0.01 0.06 0.08 0.05 -0.03 -0.08 0.18 -0.07 -0.06 0.27 -0.06 0.02 -0.01 -0.09 -0.01 -0.04 0.03 0.02 -0.11 -0.00 -0.04 -0.05 -0.06 -0.03 -0.11 -0.07 -0.07 -0.15 0.03 -0.06 -0.15 -0.04 -0.09 -0.13 0.01 -0.05 -0.01 -0.14 -0.01 0.02 0.04 0.09 -0.02 -0.12 -0.02 -0.03 0.00 0.03 -0.09 -0.03 -0.09 -0.12 0.11 -0.11 -0.09 0.14 0.02 -0.11 0.14 -0.04 -0.06 0.05 0.17 0.06 0.17 0.11 -0.01 0.06 0.08 0.00 0.05 0.11 -0.03 0.08 0.08 0.03 -0.06 -0.18 -0.01 0.00 -0.07 0.20 -0.11 -0.11 0.36 -0.10 0.04 0.25 -0.03 0.08 -0.02 -0.04 0.03 -0.04 -0.12 0.04 0.06 0.08 -0.08 0.05 -0.02 0.02 -0.00 0.02 0.01 -0.02 -0.05 0.03 0.10 -0.04 0.02 0.08 -0.00 0.01 -0.05 0.09 -0.02 -0.03 -0.08 0.03 -0.02 0.04 -0.03 -0.01 -0.01 0.02 -0.08 0.15 -0.06 0.07 -0.13 -0.03 0.04 0.03 0.02 -0.05 0.02 -0.01 -0.03 0.06 -0.04 0.03 0.06 -0.04 -0.12 0.01 0.01 -0.06 0.09 -0.07 0.00 -0.01 0.03 0.07 -0.12 0.12 0.00 0.02 0.00 -0.04 -0.05 0.03 0.11 -0.07 0.04 0.10 -0.05 0.03 0.13 -0.02 0.00 0.11 -0.04 0.02 0.11 0.03 0.01 0.05 0.01 0.01 -0.11 0.20 -0.03 -0.00 -0.03 0.03 -0.15 0.26 -0.07 -0.07 0.12 -0.18 -0.07 0.14 0.04 0.06 -0.13 0.09 0.10 -0.14 -0.16 0.13 -0.23 -0.00 0.05 0.02 0.05 0.07 0.05 0.03 -0.14 0.03 -0.02 -0.11 -0.02 0.04 -0.14 -0.01 0.03 -0.04 0.11 -0.20 -0.15 0.18 -0.02 -0.01 0.01 0.01 0.11 -0.19 0.19 0.09 -0.15 0.14 -0.01 -0.05 0.03 0.01 -0.03 0.02 0.05 -0.17 -0.19 0.01 -0.02 -0.04 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.02 -0.05 -0.05 0.01 0.01 -0.06 -0.01 0.03 -0.01 -0.00 -0.04 0.02 -0.01 0.02 -0.00 0.01 0.01 0.03 -0.03 0.09 -0.00 0.01 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 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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 Allethrin CONF65 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 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 662 A 640 A 640 1000 662 82 82 1787.1947635453 48 48 48 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 -0.0496109077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265358 0.000000 4.615260 6.327537 0.000000 3.555417 3.188975 8.017506 0.000000 3.745411 2.993545 8.354155 1.510886 0.000000 2.325721 2.405073 6.895876 1.538368 1.530200 0.000000 4.029152 3.166158 8.241264 1.516093 2.595022 2.642802 0.000000 4.460507 4.615972 8.616813 1.516830 2.626167 2.586750 2.530665 0.000000 4.785566 4.311095 9.274381 2.631976 1.480312 2.597339 3.892920 3.090030 0.000000 1.356732 1.219126 5.890821 2.616767 2.601283 1.472295 3.044652 3.845839 3.822194 0.000000 5.894464 5.123792 10.351695 3.814450 2.525491 3.813142 4.872527 4.295616 1.342858 4.856519 0.000000 1.456493 2.737907 3.591429 4.828388 5.009451 3.698353 4.991876 5.807009 6.119265 2.423240 7.139993 0.000000 7.050360 6.530998 11.348333 5.050485 3.894020 5.021236 6.219650 5.199909 2.479759 6.151769 1.507889 8.336423 0.000000 6.418826 5.134681 10.879422 4.447406 3.095972 4.500019 5.130671 5.240334 2.529058 5.224497 1.506329 7.488102 2.530298 0.000000 2.438381 4.114397 2.438568 5.990024 6.088172 4.710083 6.361135 6.787950 6.988285 3.646700 7.995724 1.526407 9.032412 8.468201 0.000000 2.437747 3.483890 3.482412 5.214523 5.765055 4.444628 5.038016 6.069032 7.012142 3.271706 8.117284 1.515483 9.372938 8.455526 2.417730 0.000000 3.424851 4.776486 2.406288 6.402587 6.980754 5.579570 6.293569 7.104284 8.149183 4.481831 9.282171 2.370967 10.468055 9.694655 2.427527 1.350679 0.000000 3.478960 5.130771 1.228927 6.872708 7.223103 5.782151 7.045416 7.557844 8.219257 4.717990 9.303162 2.399991 10.371835 9.785676 1.515728 2.304389 1.468045 0.000000 3.038285 3.335425 4.889184 4.732330 5.501357 4.387537 4.159258 5.619630 6.886244 3.343246 7.982024 2.609027 9.331153 8.214307 3.834655 1.486182 2.547971 3.757712 0.000000 4.792506 6.031082 3.001254 7.421453 8.181336 6.797173 7.139121 7.994219 9.392844 5.778845 10.567030 3.835244 11.768077 10.983656 3.857191 2.562713 1.496856 2.594697 3.187430 0.000000 5.259917 6.726200 3.739050 7.481786 8.434805 7.019811 7.259621 7.772334 9.574002 6.267822 10.831448 4.657005 11.956874 11.404588 4.656007 3.402719 2.531979 3.462457 3.794670 1.511373 0.000000 4.804062 6.482325 4.073959 6.736327 7.756796 6.325470 6.690531 6.826217 8.787945 5.818882 10.088791 4.562619 11.127177 10.800639 4.586045 3.516724 2.942026 3.682221 3.886151 2.539254 1.331967 0.000000 4.016423 2.620584 8.579396 2.177911 1.083807 2.190200 2.673636 3.508592 2.185434 2.702307 2.766219 5.069661 4.263053 2.764995 6.265945 5.828027 7.113476 7.412233 5.470673 8.322723 8.735027 8.200930 0.000000 2.442874 3.276512 6.690972 2.220153 2.243037 1.082852 3.512614 2.676407 2.775905 2.156506 4.046166 3.895352 5.002379 5.004448 4.595981 4.709993 5.666385 5.680651 4.893068 6.890699 6.982613 6.155037 3.097420 0.000000 3.960423 3.523940 7.768002 2.159726 3.471529 3.089158 1.094830 2.795075 4.757398 3.289130 5.842605 4.793238 7.142061 6.193115 6.134775 4.538634 5.704668 6.601132 3.531986 6.384098 6.380895 5.812978 3.655071 3.801529 0.000000 3.908368 2.489284 8.078451 2.180305 2.732110 2.830166 1.089899 3.487769 4.153240 2.783747 4.983781 4.664517 6.435941 4.967107 6.123548 4.778858 6.103876 6.854465 3.881123 7.011573 7.353828 6.957064 2.396646 3.856983 1.771195 0.000000 5.111436 4.122254 9.317244 2.143255 3.087731 3.524222 1.094598 2.759226 4.157887 4.085507 4.971016 6.082025 6.252584 5.141484 7.455356 6.083352 7.327871 8.124606 5.104118 8.095562 8.147909 7.558268 3.110356 4.339878 1.769553 1.768305 0.000000 4.456149 4.913355 8.230367 2.151679 3.503870 3.073598 2.744759 1.094335 4.125287 4.090191 5.367998 5.699142 6.265617 6.285203 6.642452 5.717706 6.646514 7.209772 5.216798 7.379935 7.001934 6.007013 4.317353 3.080169 2.559776 3.763957 3.051926 0.000000 5.470833 5.334246 9.676174 2.153115 3.083671 3.473230 2.811986 1.094964 3.349154 4.722972 4.333535 6.789740 5.150830 5.194382 7.836600 7.003518 8.077148 8.599998 6.408448 8.912227 8.664701 7.730824 3.834896 3.672400 3.195747 3.800028 2.594043 1.769529 0.000000 4.578310 5.030593 8.635580 2.184117 2.813970 2.712560 3.488924 1.090668 2.825396 4.110393 4.045797 6.004232 4.712116 5.232601 6.789114 6.443341 7.391959 7.649142 6.225147 8.359563 8.108995 7.081062 3.853155 2.400359 3.779684 4.340020 3.782938 1.767355 1.770286 0.000000 4.891296 4.901784 9.194079 2.891420 2.182459 2.797867 4.333552 2.862126 1.086961 4.172317 2.082252 6.305092 2.638434 3.489317 7.017743 7.175463 8.208633 8.206846 7.149881 9.421962 9.463177 8.562356 3.112952 2.566147 5.035351 4.784776 4.629473 3.836883 3.211886 2.234991 0.000000 2.078039 2.344667 4.237270 5.066324 5.026994 3.948351 5.110069 6.245208 6.173098 2.511945 7.046358 1.090381 8.306256 7.182434 2.190347 2.156093 3.073083 3.115211 2.936711 4.469515 5.480813 5.529397 4.861704 4.344355 5.067354 4.562926 6.162663 6.271585 7.152942 6.498747 6.528861 0.000000 6.981064 6.804781 11.142917 5.051397 4.090201 4.989180 6.365927 4.931872 2.611135 6.237446 2.170361 8.332990 1.092461 3.482575 8.921113 9.344206 10.362144 10.219085 9.372152 11.633431 11.707591 10.790947 4.696688 4.751973 7.182692 6.726506 6.447688 5.937402 4.941876 4.253855 2.299505 8.440358 0.000000 7.940604 7.270955 12.329249 5.588444 4.538723 5.803769 6.626080 5.643565 3.206516 6.964839 2.154725 9.235030 1.096619 2.788863 10.011262 10.199643 11.336563 11.322619 10.038797 12.597864 12.755073 11.913658 4.825366 5.866308 7.582523 6.873583 6.480089 6.721743 5.382912 5.247451 3.411993 9.183517 1.775022 0.000000 7.404113 6.870258 11.540008 5.831960 4.536958 5.575627 6.996877 6.117090 3.203976 6.553032 2.154542 8.605022 1.096660 2.793110 9.199390 9.760670 10.824010 10.608200 9.834190 12.186002 12.466418 11.683903 4.782924 5.530774 7.929742 7.093722 7.111737 7.166674 6.162216 5.596781 3.407508 8.499183 1.775110 1.756800 0.000000 6.802190 5.534889 11.081907 5.310464 3.861114 5.107902 6.029874 6.155909 3.244125 5.679756 2.146737 7.778059 2.775219 1.096337 8.645839 8.873637 10.072392 10.035350 8.765787 11.424434 11.937061 11.377484 3.482429 5.541154 7.071746 5.765093 6.135372 7.189031 6.200546 6.055349 4.118647 7.389211 3.781918 3.119016 2.588419 0.000000 7.363520 6.006688 11.882100 5.022970 3.846642 5.337852 5.575453 5.668280 3.235923 6.131491 2.146109 8.450567 2.784254 1.096406 9.486777 9.333460 10.600283 10.768064 8.973175 11.840896 12.215892 11.591309 3.524127 5.859157 6.659335 5.472278 5.371958 6.726995 5.411055 5.718591 4.112364 8.148764 3.785672 2.593638 3.141267 1.755917 0.000000 5.869119 4.314580 10.329150 3.999615 2.715122 4.079349 4.436115 5.039153 2.719161 4.591368 2.186582 6.836010 3.493033 1.089923 7.934553 7.724580 9.004166 9.195268 7.394067 10.259739 10.748843 10.234627 2.046447 4.783053 5.504898 4.103816 4.496627 6.007088 5.053971 5.223588 3.795138 6.454408 4.337192 3.800644 3.799074 1.769891 1.768938 0.000000 3.160565 4.465018 2.753194 6.671436 6.555165 5.302445 7.064884 7.571576 7.383106 4.180224 8.262146 2.204379 9.266329 8.631034 1.090975 3.244937 3.224812 2.159843 4.621392 4.593101 5.550440 5.601278 6.628031 5.222606 6.949710 6.711884 8.151071 7.532559 8.601692 7.532484 7.480659 2.387643 9.220445 10.271822 9.308984 8.674882 9.683895 8.109757 0.000000 2.438936 4.459432 2.814233 5.815902 5.907107 4.484157 6.418280 6.426300 6.634345 3.722926 7.681182 2.171790 8.589067 8.330123 1.092777 3.090002 3.097327 2.136632 4.417648 4.439134 4.934631 4.589590 6.258017 4.125780 6.216843 6.337651 7.495071 6.289615 7.506716 6.271763 6.509380 2.970818 8.362418 9.594888 8.763419 8.516705 9.352326 7.919253 1.768472 0.000000 4.037706 4.394340 5.125634 5.534751 6.445428 5.349269 4.823558 6.274315 7.833754 4.402398 8.953692 3.532512 10.299140 9.192080 4.557857 2.148336 2.724253 4.137377 1.089880 2.803446 3.278597 3.579552 6.432994 5.812320 4.032074 4.627019 5.661998 5.726788 7.006920 6.933756 8.059188 3.900509 10.312616 10.973402 10.845545 9.784861 9.904318 8.357656 5.366830 5.149587 0.000000 2.768333 3.099678 5.467640 3.777260 4.721532 3.629855 3.231808 4.566472 6.088890 2.881363 7.240587 2.898349 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10.589805 5.551133 11.559581 11.387735 5.557795 4.549182 4.026422 4.693092 4.778261 3.518064 2.106759 1.084920 8.834016 6.668444 6.241349 7.565278 7.948791 6.140906 7.901721 7.282415 8.945448 6.541518 11.149015 12.308993 12.172373 12.016507 12.132868 10.870653 6.583807 5.434234 4.401963 4.685889 5.865360 4.140038 4.107766 2.422441 0.000000 3.811489 5.623258 3.820633 5.836069 6.781213 5.318899 5.943874 5.964496 7.769946 4.860742 9.067079 3.747222 10.085734 9.810509 3.819327 2.940682 2.633258 3.220046 3.449318 2.821661 2.119023 1.085728 7.263966 5.099379 5.162698 6.220356 6.864828 5.229258 6.927024 6.155331 7.534014 4.774343 9.748791 10.895553 10.621505 10.365751 10.624927 9.282700 4.885539 3.709187 3.451741 3.356822 4.523407 3.616813 3.543130 3.074383 1.850008 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.504,-.7534,.2051;-.6935,-.6489,-1.715;4.838,-2.1437,.9692;-2.2528,1.4875,.0666;-3.087,.2477,-.1566;-1.6536,.1011,.3587;-1.7937,2.2659,-1.1508;-2.4974,2.3669,1.278;-4.2142,-.1411,.7207;-.611,-.4661,-.5125;-5.3884,-.6677,.337;1.6786,-1.2594,-.4918;-6.4474,-1.014,1.353;-5.7799,-.9636,-1.0871;2.4602,-2.1915,.4303;2.6291,-.1224,-.809;3.8654,-.3595,-.3195;3.8652,-1.6227,.4285;2.1653,1.0636,-1.5752;5.0859,.5001,-.4296;5.2067,1.5624,.6386;4.3027,1.8494,1.5738;-3.1847,-.0168,-1.2031;-1.5253,-.1232,1.4102;-.8528,2.7858,-.9429;-1.6481,1.6294,-2.0234;-2.5455,3.0206,-1.4022;-1.6012,2.9548,1.4992;-3.3155,3.0657,1.0745;-2.7529,1.7943,2.1704;-4.0599,.0229,1.7841;1.3518,-1.7532,-1.4073;-6.1319,-.7819,2.3729;-7.3755,-.4679,1.1458;-6.697,-2.0807,1.303;-6.0294,-2.0255,-1.1973;-6.6843,-.4037,-1.3532;-5.0063,-.7202,-1.8153;2.4622,-3.2322,.1028;2.0649,-2.1556,1.4484;2.9682,1.7804,-1.7469;1.3601,1.5702,-1.0323;1.7453,.7528,-2.537;5.9755,-.1382,-.3844;5.1173,.9883,-1.4098;6.1339,2.1308,.6025;4.4793,2.6382,2.2976;3.3615,1.3137,1.6504; 0.5904468 0.1151196 0.1084271 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.63D-07 NBFU= 639 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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639901407952 -965.639901408 1 9.613220421206e+02 -5.821409033570e+03 2.107285807749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT405.500S 2025-01-27T15:19:22.000 -19.17673 -19.12195 -19.12173 -10.31427 -10.26719 -10.24411 -10.20848 -10.19882 -10.18715 -10.18601 -10.18355 -10.17845 -10.17841 -10.17790 -10.17560 -10.16804 -10.16079 -10.15944 -10.15646 -10.15550 -10.15508 -10.15492 -1.11476 -1.05005 -1.03113 -0.88512 -0.87292 -0.80651 -0.80308 -0.76282 -0.74596 -0.73280 -0.71005 -0.69011 -0.68618 -0.68059 -0.67224 -0.63129 -0.58012 -0.56814 -0.56129 -0.55443 -0.53583 -0.51660 -0.50129 -0.49244 -0.47866 -0.47784 -0.47090 -0.46484 -0.45628 -0.44899 -0.43673 -0.42979 -0.42911 -0.42466 -0.42174 -0.41457 -0.40868 -0.39890 -0.39656 -0.39269 -0.38941 -0.38453 -0.37984 -0.37836 -0.37337 -0.37154 -0.36748 -0.36282 -0.36063 -0.35147 -0.34817 -0.32776 -0.31964 -0.31421 -0.29716 -0.28075 -0.27128 -0.26693 -0.26396 -0.22736 -0.06248 -0.01677 0.00043 0.00457 0.01119 0.01362 0.02098 0.02122 0.02280 0.03163 0.03479 0.03636 0.04024 0.04415 0.04869 0.05057 0.05293 0.05503 0.05897 0.06048 0.06402 0.06746 0.07297 0.07333 0.07829 0.08293 0.08440 0.08683 0.08698 0.09217 0.09365 0.09884 0.10330 0.10610 0.11047 0.11141 0.11463 0.11913 0.12427 0.12624 0.12728 0.13294 0.13386 0.13511 0.13874 0.14161 0.14322 0.14405 0.14708 0.15078 0.15318 0.15699 0.15911 0.16159 0.16602 0.16887 0.17290 0.17482 0.18083 0.18283 0.18598 0.19104 0.19273 0.19390 0.19499 0.19713 0.19996 0.20251 0.20484 0.20575 0.20743 0.20962 0.21596 0.21649 0.21962 0.22229 0.22655 0.22957 0.23132 0.23363 0.23624 0.23836 0.24350 0.24452 0.24654 0.24723 0.24912 0.25167 0.25369 0.25833 0.25957 0.26403 0.26953 0.27059 0.27483 0.27579 0.27741 0.28032 0.28249 0.28717 0.28975 0.29185 0.29713 0.29741 0.30345 0.30480 0.30559 0.30826 0.31574 0.31717 0.32054 0.32331 0.32670 0.33181 0.33305 0.34316 0.34429 0.34534 0.35313 0.35802 0.36081 0.36368 0.37392 0.37701 0.37945 0.38382 0.38898 0.39949 0.40106 0.40408 0.40780 0.41757 0.42377 0.42674 0.43061 0.43875 0.44464 0.45238 0.45734 0.46068 0.46416 0.47086 0.47664 0.48744 0.49468 0.49974 0.50587 0.51117 0.51711 0.52787 0.53198 0.54220 0.54499 0.55125 0.55692 0.56033 0.57031 0.57189 0.57631 0.58188 0.58700 0.59618 0.60386 0.60623 0.61377 0.61912 0.62226 0.62354 0.62839 0.63420 0.63744 0.64204 0.64647 0.65187 0.65431 0.65965 0.66621 0.66694 0.67234 0.67674 0.67837 0.68418 0.68697 0.69253 0.69740 0.70064 0.70099 0.70488 0.70900 0.71201 0.71510 0.72004 0.72091 0.72326 0.73160 0.73485 0.73818 0.74292 0.74374 0.75118 0.75367 0.75750 0.76607 0.76916 0.77310 0.77689 0.78054 0.79241 0.79875 0.80388 0.80981 0.82344 0.82602 0.83445 0.83759 0.84013 0.84924 0.85695 0.87255 0.87966 0.88211 0.89275 0.90768 0.91437 0.92124 0.93781 0.94106 0.94889 0.94989 0.96967 0.98182 0.99031 0.99976 1.00568 1.02105 1.04443 1.04837 1.06973 1.07972 1.08194 1.09238 1.09479 1.11027 1.11203 1.12340 1.13537 1.14458 1.15052 1.16409 1.16602 1.18157 1.18634 1.18831 1.21034 1.23057 1.24617 1.25529 1.26149 1.27433 1.27920 1.29208 1.30933 1.32267 1.33180 1.35309 1.35808 1.36844 1.37627 1.40066 1.40270 1.41286 1.41702 1.42185 1.43097 1.43738 1.45765 1.46026 1.46766 1.46969 1.47047 1.47345 1.47828 1.48529 1.50142 1.50976 1.51033 1.51694 1.51936 1.52341 1.52737 1.53630 1.55158 1.55817 1.56000 1.56847 1.58204 1.58474 1.58976 1.59411 1.59865 1.60487 1.61347 1.61677 1.62208 1.63105 1.63219 1.63981 1.65260 1.65788 1.66142 1.66554 1.66894 1.67803 1.68541 1.69333 1.69963 1.70439 1.71011 1.71303 1.72334 1.72560 1.73221 1.73676 1.74364 1.75095 1.75785 1.76630 1.77743 1.78068 1.78628 1.80046 1.80492 1.81089 1.81644 1.82018 1.83957 1.84332 1.85471 1.86028 1.87507 1.87889 1.89208 1.89680 1.90127 1.90410 1.91598 1.92151 1.93207 1.94912 1.95875 1.96688 1.97993 1.98412 2.00430 2.01150 2.02213 2.03216 2.04619 2.04862 2.05490 2.06550 2.06992 2.08758 2.10171 2.10694 2.11484 2.12495 2.13142 2.14866 2.15017 2.16062 2.16966 2.17994 2.18495 2.18740 2.19305 2.21732 2.22339 2.23462 2.24505 2.24762 2.26996 2.29023 2.30376 2.31645 2.32672 2.34166 2.35004 2.36602 2.38327 2.38853 2.40563 2.42415 2.42957 2.44375 2.45355 2.45902 2.47142 2.47645 2.48708 2.49033 2.50555 2.51362 2.51649 2.52797 2.53319 2.54457 2.54642 2.55131 2.55363 2.55846 2.56764 2.57110 2.57188 2.58433 2.58983 2.60226 2.61744 2.62301 2.63202 2.63565 2.64233 2.65016 2.66219 2.66975 2.67359 2.68061 2.68555 2.69710 2.71305 2.72724 2.73239 2.74993 2.75075 2.76281 2.76708 2.77223 2.78375 2.78814 2.79891 2.80816 2.83228 2.83932 2.84718 2.85410 2.85867 2.86668 2.87942 2.88407 2.89103 2.89438 2.90897 2.91885 2.92624 2.93798 2.94980 2.95985 2.96821 2.98064 2.98357 3.00350 3.02004 3.04183 3.06514 3.07559 3.08227 3.09265 3.10855 3.11784 3.13644 3.14783 3.16159 3.17769 3.18428 3.19498 3.21505 3.22113 3.23689 3.24870 3.27805 3.30108 3.31681 3.34445 3.35403 3.36839 3.37386 3.45409 3.50511 3.52983 3.54595 3.57950 3.61890 3.65909 3.67126 3.68596 3.70459 3.75885 3.76926 3.78202 3.80485 3.81708 3.82076 3.83157 3.83628 3.84289 3.84625 3.85630 3.85920 3.87151 3.89581 3.92677 3.99263 4.05437 4.09811 4.15099 4.16744 4.21217 4.26263 4.28116 4.30670 4.31528 4.40655 4.45037 4.53920 4.57074 4.59850 5.07263 5.10834 5.13813 5.21392 5.28408 5.38715 5.66278 5.73477 5.90805 23.65114 23.69698 23.78026 23.80756 23.83157 23.86047 23.88487 23.89631 23.90960 23.94194 23.94848 23.97904 23.99684 24.00018 24.00504 24.01784 24.20018 24.24945 24.27279 49.93128 50.01945 50.02213 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 48 O O O 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 H H H H H H H 0.119579 -0.344664 -0.451283 0.283093 0.595627 -0.158150 -0.593057 -0.578984 -0.190340 -0.349278 0.153108 -0.667780 -0.646241 -0.770624 -0.594387 0.514731 1.304142 -0.023261 -0.700531 -1.008789 0.034498 -0.487913 0.167376 0.193390 0.158538 0.156788 0.163415 0.165091 0.160810 0.153696 0.139077 0.239128 0.150748 0.160169 0.158595 0.162265 0.165328 0.151348 0.223534 0.232108 0.181082 0.204791 0.204157 0.187285 0.194818 0.165651 0.160132 0.161184 -0.00000 -4.4453 3.9454 -1.1214 6.0485 -147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173 -6.9701 4.4847 2.4855 17.9078 -19.2441 2.9173 -195.9388 -0.6481 6.1101 -29.5137 100.2138 -85.1181 -8.8525 9.9149 -12.5679 25.0707 -11656.9841 -1737.8223 -1007.0000 735.0819 -381.4869 54.7976 37.8451 -50.0396 -6.0381 -2365.9963 -2129.7701 -461.2325 127.1004 -42.4915 27.1091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6399014 RMSD=4.688e-09 Dipole=-1.7643857,-1.5629589,0.3268597 Quadrupole=-5.5209343,3.2889405,2.2319938,-14.2074596,13.3422531,2.0877163 PG=C01 [X(C19H26O3)] 0 0.4436444223 0.7365656888 -0.1700283293 0 -0.7613454127 0.5093308482 1.7347582769 0 4.7926970132 2.136522554 -0.8230885752 0 -2.3337708381 -1.4829563693 -0.196001599 0 -3.1574528284 -0.2540569539 0.1108059082 0 -1.7210481864 -0.0851251956 -0.3889102562 0 -1.8859038914 -2.3486122515 0.9652881893 0 -2.5821332044 -2.2733858754 -1.4665566724 0 -4.2780442535 0.2054767638 -0.7403267775 0 -0.6763555674 0.4101858569 0.5226465333 0 -5.448764584 0.7148659591 -0.3241493031 0 1.6204052519 1.1817394459 0.5637476033 0 -6.5011153354 1.1410115498 -1.3164638248 0 -5.8425071871 0.9142610541 1.1160713562 0 2.4136062957 2.1686457202 -0.2887575296 0 2.5594284496 0.0166487692 0.8035157766 0 3.7995403308 0.2758466591 0.3352501808 0 3.8133256231 1.588078054 -0.3227879177 0 2.0823459922 -1.2156186018 1.4836979456 0 5.0118252887 -0.6005735274 0.3884457116 0 5.1266807044 -1.5868825077 -0.7509623319 0 4.2233919664 -1.7995529815 -1.7064607075 0 -3.2563428432 -0.0623239247 1.1729245881 0 -1.5871196998 0.210785191 -1.421900849 0 -0.9490918773 -2.8614079675 0.724299197 0 -1.7375545777 -1.7758971682 1.8806403003 0 -2.6454017801 -3.1120673116 1.16135882 0 -1.690564926 -2.8526175809 -1.7257199838 0 -3.4071756419 -2.9770687719 -1.3146325806 0 -2.829395559 -1.6375510163 -2.3175161808 0 -4.1215982846 0.114583409 -1.8121227427 0 1.2949168223 1.6134272188 1.5106551847 0 -6.1842282189 0.9776700114 -2.3491172538 0 -7.4348387713 0.590385373 -1.1504988678 0 -6.7411916533 2.2038957516 -1.1927538647 0 -6.0827522859 1.9681255216 1.2993903014 0 -6.7528007428 0.3455833137 1.3398530156 0 -5.0736699574 0.6134193807 1.8276295888 0 2.423857703 3.1838434932 0.1106114438 0 2.021468247 2.2075789169 -1.3080092638 0 2.878097893 -1.9500226881 1.6072582142 0 1.2744761639 -1.6756448185 0.9045062611 0 1.6618428552 -0.9687987886 2.4637046385 0 5.9073213325 0.0310390858 0.3904367661 0 5.0354673642 -1.1563552507 1.332297013 0 6.0485575553 -2.1650036996 -0.7520289752 0 4.3953117095 -2.5374335426 -2.4830095853 0 3.2873408192 -1.2510271282 -1.7481019322 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4436,.7366,-.17;-.7613,.5093,1.7348;4.7927,2.1365,-.8231;-2.3338,-1.483,-.196;-3.1575,-.2541,.1108;-1.721,-.0851,-.3889;-1.8859,-2.3486,.9653;-2.5821,-2.2734,-1.4666;-4.278,.2055,-.7403;-.6764,.4102,.5226;-5.4488,.7149,-.3241;1.6204,1.1817,.5637;-6.5011,1.141,-1.3165;-5.8425,.9143,1.1161;2.4136,2.1686,-.2888;2.5594,.0166,.8035;3.7995,.2758,.3352;3.8133,1.5881,-.3228;2.0823,-1.2156,1.4837;5.0118,-.6006,.3884;5.1267,-1.5869,-.751;4.2234,-1.7996,-1.7065;-3.2563,-.0623,1.1729;-1.5871,.2108,-1.4219;-.9491,-2.8614,.7243;-1.7376,-1.7759,1.8806;-2.6454,-3.1121,1.1614;-1.6906,-2.8526,-1.7257;-3.4072,-2.9771,-1.3146;-2.8294,-1.6376,-2.3175;-4.1216,.1146,-1.8121;1.2949,1.6134,1.5107;-6.1842,.9777,-2.3491;-7.4348,.5904,-1.1505;-6.7412,2.2039,-1.1928;-6.0828,1.9681,1.2994;-6.7528,.3456,1.3399;-5.0737,.6134,1.8276;2.4239,3.1838,.1106;2.0215,2.2076,-1.308;2.8781,-1.95,1.6073;1.2745,-1.6756,.9045;1.6618,-.9688,2.4637;5.9073,.031,.3904;5.0355,-1.1564,1.3323;6.0486,-2.165,-.752;4.3953,-2.5374,-2.483;3.2873,-1.251,-1.7481; 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 Allethrin CONF65 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 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 662 A 640 A 640 1000 662 82 82 1787.1947635453 48 48 48 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 -0.0496109077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265358 0.000000 4.615260 6.327537 0.000000 3.555417 3.188975 8.017506 0.000000 3.745411 2.993545 8.354155 1.510886 0.000000 2.325721 2.405073 6.895876 1.538368 1.530200 0.000000 4.029152 3.166158 8.241264 1.516093 2.595022 2.642802 0.000000 4.460507 4.615972 8.616813 1.516830 2.626167 2.586750 2.530665 0.000000 4.785566 4.311095 9.274381 2.631976 1.480312 2.597339 3.892920 3.090030 0.000000 1.356732 1.219126 5.890821 2.616767 2.601283 1.472295 3.044652 3.845839 3.822194 0.000000 5.894464 5.123792 10.351695 3.814450 2.525491 3.813142 4.872527 4.295616 1.342858 4.856519 0.000000 1.456493 2.737907 3.591429 4.828388 5.009451 3.698353 4.991876 5.807009 6.119265 2.423240 7.139993 0.000000 7.050360 6.530998 11.348333 5.050485 3.894020 5.021236 6.219650 5.199909 2.479759 6.151769 1.507889 8.336423 0.000000 6.418826 5.134681 10.879422 4.447406 3.095972 4.500019 5.130671 5.240334 2.529058 5.224497 1.506329 7.488102 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0.000000 4.578310 5.030593 8.635580 2.184117 2.813970 2.712560 3.488924 1.090668 2.825396 4.110393 4.045797 6.004232 4.712116 5.232601 6.789114 6.443341 7.391959 7.649142 6.225147 8.359563 8.108995 7.081062 3.853155 2.400359 3.779684 4.340020 3.782938 1.767355 1.770286 0.000000 4.891296 4.901784 9.194079 2.891420 2.182459 2.797867 4.333552 2.862126 1.086961 4.172317 2.082252 6.305092 2.638434 3.489317 7.017743 7.175463 8.208633 8.206846 7.149881 9.421962 9.463177 8.562356 3.112952 2.566147 5.035351 4.784776 4.629473 3.836883 3.211886 2.234991 0.000000 2.078039 2.344667 4.237270 5.066324 5.026994 3.948351 5.110069 6.245208 6.173098 2.511945 7.046358 1.090381 8.306256 7.182434 2.190347 2.156093 3.073083 3.115211 2.936711 4.469515 5.480813 5.529397 4.861704 4.344355 5.067354 4.562926 6.162663 6.271585 7.152942 6.498747 6.528861 0.000000 6.981064 6.804781 11.142917 5.051397 4.090201 4.989180 6.365927 4.931872 2.611135 6.237446 2.170361 8.332990 1.092461 3.482575 8.921113 9.344206 10.362144 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10.589805 5.551133 11.559581 11.387735 5.557795 4.549182 4.026422 4.693092 4.778261 3.518064 2.106759 1.084920 8.834016 6.668444 6.241349 7.565278 7.948791 6.140906 7.901721 7.282415 8.945448 6.541518 11.149015 12.308993 12.172373 12.016507 12.132868 10.870653 6.583807 5.434234 4.401963 4.685889 5.865360 4.140038 4.107766 2.422441 0.000000 3.811489 5.623258 3.820633 5.836069 6.781213 5.318899 5.943874 5.964496 7.769946 4.860742 9.067079 3.747222 10.085734 9.810509 3.819327 2.940682 2.633258 3.220046 3.449318 2.821661 2.119023 1.085728 7.263966 5.099379 5.162698 6.220356 6.864828 5.229258 6.927024 6.155331 7.534014 4.774343 9.748791 10.895553 10.621505 10.365751 10.624927 9.282700 4.885539 3.709187 3.451741 3.356822 4.523407 3.616813 3.543130 3.074383 1.850008 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.504,-.7534,.2051;-.6935,-.6489,-1.715;4.838,-2.1437,.9692;-2.2528,1.4875,.0666;-3.087,.2477,-.1566;-1.6536,.1011,.3587;-1.7937,2.2659,-1.1508;-2.4974,2.3669,1.278;-4.2142,-.1411,.7207;-.611,-.4661,-.5125;-5.3884,-.6677,.337;1.6786,-1.2594,-.4918;-6.4474,-1.014,1.353;-5.7799,-.9636,-1.0871;2.4602,-2.1915,.4303;2.6291,-.1224,-.809;3.8654,-.3595,-.3195;3.8652,-1.6227,.4285;2.1653,1.0636,-1.5752;5.0859,.5001,-.4296;5.2067,1.5624,.6386;4.3027,1.8494,1.5738;-3.1847,-.0168,-1.2031;-1.5253,-.1232,1.4102;-.8528,2.7858,-.9429;-1.6481,1.6294,-2.0234;-2.5455,3.0206,-1.4022;-1.6012,2.9548,1.4992;-3.3155,3.0657,1.0745;-2.7529,1.7943,2.1704;-4.0599,.0229,1.7841;1.3518,-1.7532,-1.4073;-6.1319,-.7819,2.3729;-7.3755,-.4679,1.1458;-6.697,-2.0807,1.303;-6.0294,-2.0255,-1.1973;-6.6843,-.4037,-1.3532;-5.0063,-.7202,-1.8153;2.4622,-3.2322,.1028;2.0649,-2.1556,1.4484;2.9682,1.7804,-1.7469;1.3601,1.5702,-1.0323;1.7453,.7528,-2.537;5.9755,-.1382,-.3844;5.1173,.9883,-1.4098;6.1339,2.1308,.6025;4.4793,2.6382,2.2976;3.3615,1.3137,1.6504; 0.5904468 0.1151196 0.1084271 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= 640 RedAO= T EigKep= 1.56D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.63D-07 NBFU= 639 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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639901407951 -965.639901408 1 9.613220421206e+02 -5.821409033570e+03 2.107285807749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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 4.0640 305.08 0.0005 0.000 79 83 0.25634 80 83 0.34132 81 83 0.22990 82 83 0.50812 -965.490551846 2 Singlet-A 4.1263 300.48 0.0013 0.000 79 83 -0.26550 80 83 -0.35097 81 83 -0.24174 82 83 0.49011 3 Singlet-A 4.7137 263.03 0.0051 0.000 79 83 -0.24844 80 83 -0.23235 81 83 0.61891 4 Singlet-A 5.0160 247.18 0.1650 0.000 82 84 0.69537 5 Singlet-A 5.2498 236.17 0.3651 0.000 78 83 0.28187 79 83 0.47768 80 83 -0.40202 6 Singlet-A 5.4266 228.47 0.1096 0.000 78 83 0.63538 79 83 -0.23237 80 83 0.16406 7 Singlet-A 5.5930 221.68 0.0067 0.000 76 83 0.23448 77 83 0.61756 77 84 0.19181 8 Singlet-A 5.6090 221.05 0.0115 0.000 82 85 0.29307 82 86 0.47268 82 87 -0.38610 82 88 -0.15334 9 Singlet-A 5.8583 211.64 0.0056 0.000 76 83 0.43109 77 84 -0.39582 78 83 -0.10334 78 84 0.17434 79 84 0.22625 80 84 -0.17736 10 Singlet-A 5.8711 211.18 0.0060 0.000 82 85 0.63071 82 86 -0.15052 82 87 0.22020 82 90 0.12134 PT18775.900S 2025-01-27T15:59:00.000 -19.17673 -19.12195 -19.12173 -10.31427 -10.26719 -10.24411 -10.20848 -10.19882 -10.18715 -10.18601 -10.18355 -10.17845 -10.17841 -10.17790 -10.17560 -10.16804 -10.16079 -10.15944 -10.15646 -10.15550 -10.15508 -10.15492 -1.11476 -1.05005 -1.03113 -0.88512 -0.87292 -0.80651 -0.80308 -0.76282 -0.74596 -0.73280 -0.71005 -0.69011 -0.68618 -0.68059 -0.67224 -0.63129 -0.58012 -0.56814 -0.56129 -0.55443 -0.53583 -0.51660 -0.50129 -0.49244 -0.47866 -0.47784 -0.47090 -0.46484 -0.45628 -0.44899 -0.43673 -0.42979 -0.42911 -0.42466 -0.42174 -0.41457 -0.40868 -0.39890 -0.39656 -0.39269 -0.38941 -0.38453 -0.37984 -0.37836 -0.37337 -0.37154 -0.36748 -0.36282 -0.36063 -0.35147 -0.34817 -0.32776 -0.31964 -0.31421 -0.29716 -0.28075 -0.27128 -0.26693 -0.26396 -0.22736 -0.06248 -0.01677 0.00043 0.00457 0.01119 0.01362 0.02098 0.02122 0.02280 0.03163 0.03479 0.03636 0.04024 0.04415 0.04869 0.05057 0.05293 0.05503 0.05897 0.06048 0.06402 0.06746 0.07297 0.07333 0.07829 0.08293 0.08440 0.08683 0.08698 0.09217 0.09365 0.09884 0.10330 0.10610 0.11047 0.11141 0.11463 0.11913 0.12427 0.12624 0.12728 0.13294 0.13386 0.13511 0.13874 0.14161 0.14322 0.14405 0.14708 0.15078 0.15318 0.15699 0.15911 0.16159 0.16602 0.16887 0.17290 0.17482 0.18083 0.18283 0.18598 0.19104 0.19273 0.19390 0.19499 0.19713 0.19996 0.20251 0.20484 0.20575 0.20743 0.20962 0.21596 0.21649 0.21962 0.22229 0.22655 0.22957 0.23132 0.23363 0.23624 0.23836 0.24350 0.24452 0.24654 0.24723 0.24912 0.25167 0.25369 0.25833 0.25957 0.26403 0.26953 0.27059 0.27483 0.27579 0.27741 0.28032 0.28249 0.28717 0.28975 0.29185 0.29713 0.29741 0.30345 0.30480 0.30559 0.30826 0.31574 0.31717 0.32054 0.32331 0.32670 0.33181 0.33305 0.34316 0.34429 0.34534 0.35313 0.35802 0.36081 0.36368 0.37392 0.37701 0.37945 0.38382 0.38898 0.39949 0.40106 0.40408 0.40780 0.41757 0.42377 0.42674 0.43061 0.43875 0.44464 0.45238 0.45734 0.46068 0.46416 0.47086 0.47664 0.48744 0.49468 0.49974 0.50587 0.51117 0.51711 0.52787 0.53198 0.54220 0.54499 0.55125 0.55692 0.56033 0.57031 0.57189 0.57631 0.58188 0.58700 0.59618 0.60386 0.60623 0.61377 0.61912 0.62226 0.62354 0.62839 0.63420 0.63744 0.64204 0.64647 0.65187 0.65431 0.65965 0.66621 0.66694 0.67234 0.67674 0.67837 0.68418 0.68697 0.69253 0.69740 0.70064 0.70099 0.70488 0.70900 0.71201 0.71510 0.72004 0.72091 0.72326 0.73160 0.73485 0.73818 0.74292 0.74374 0.75118 0.75367 0.75750 0.76607 0.76916 0.77310 0.77689 0.78054 0.79241 0.79875 0.80388 0.80981 0.82344 0.82602 0.83445 0.83759 0.84013 0.84924 0.85695 0.87255 0.87966 0.88211 0.89275 0.90768 0.91437 0.92124 0.93781 0.94106 0.94889 0.94989 0.96967 0.98182 0.99031 0.99976 1.00568 1.02105 1.04443 1.04837 1.06973 1.07972 1.08194 1.09238 1.09479 1.11027 1.11203 1.12340 1.13537 1.14458 1.15052 1.16409 1.16602 1.18157 1.18634 1.18831 1.21034 1.23057 1.24617 1.25529 1.26149 1.27433 1.27920 1.29208 1.30933 1.32267 1.33180 1.35309 1.35808 1.36844 1.37627 1.40066 1.40270 1.41286 1.41702 1.42185 1.43097 1.43738 1.45765 1.46026 1.46766 1.46969 1.47047 1.47345 1.47828 1.48529 1.50142 1.50976 1.51033 1.51694 1.51936 1.52341 1.52737 1.53630 1.55158 1.55817 1.56000 1.56847 1.58204 1.58474 1.58976 1.59411 1.59865 1.60487 1.61347 1.61677 1.62208 1.63105 1.63219 1.63981 1.65260 1.65788 1.66142 1.66554 1.66894 1.67803 1.68541 1.69333 1.69963 1.70439 1.71011 1.71303 1.72334 1.72560 1.73221 1.73676 1.74364 1.75095 1.75785 1.76630 1.77743 1.78068 1.78628 1.80046 1.80492 1.81089 1.81644 1.82018 1.83957 1.84332 1.85471 1.86028 1.87507 1.87889 1.89208 1.89680 1.90127 1.90410 1.91598 1.92151 1.93207 1.94912 1.95875 1.96688 1.97993 1.98412 2.00430 2.01150 2.02213 2.03216 2.04619 2.04862 2.05490 2.06550 2.06992 2.08758 2.10171 2.10694 2.11484 2.12495 2.13142 2.14866 2.15017 2.16062 2.16966 2.17994 2.18495 2.18740 2.19305 2.21732 2.22339 2.23462 2.24505 2.24762 2.26996 2.29023 2.30376 2.31645 2.32672 2.34166 2.35004 2.36602 2.38327 2.38853 2.40563 2.42415 2.42957 2.44375 2.45355 2.45902 2.47142 2.47645 2.48708 2.49033 2.50555 2.51362 2.51649 2.52797 2.53319 2.54457 2.54642 2.55131 2.55363 2.55846 2.56764 2.57110 2.57188 2.58433 2.58983 2.60226 2.61744 2.62301 2.63202 2.63565 2.64233 2.65016 2.66219 2.66975 2.67359 2.68061 2.68555 2.69710 2.71305 2.72724 2.73239 2.74993 2.75075 2.76281 2.76708 2.77223 2.78375 2.78814 2.79891 2.80816 2.83228 2.83932 2.84718 2.85410 2.85867 2.86668 2.87942 2.88407 2.89103 2.89438 2.90897 2.91885 2.92624 2.93798 2.94980 2.95985 2.96821 2.98064 2.98357 3.00350 3.02004 3.04183 3.06514 3.07559 3.08227 3.09265 3.10855 3.11784 3.13644 3.14783 3.16159 3.17769 3.18428 3.19498 3.21505 3.22113 3.23689 3.24870 3.27805 3.30108 3.31681 3.34445 3.35403 3.36839 3.37386 3.45409 3.50511 3.52983 3.54595 3.57950 3.61890 3.65909 3.67126 3.68596 3.70459 3.75885 3.76926 3.78202 3.80485 3.81708 3.82076 3.83157 3.83628 3.84289 3.84625 3.85630 3.85920 3.87151 3.89581 3.92677 3.99263 4.05437 4.09811 4.15099 4.16744 4.21217 4.26263 4.28116 4.30670 4.31528 4.40655 4.45037 4.53920 4.57074 4.59850 5.07263 5.10834 5.13813 5.21392 5.28408 5.38715 5.66278 5.73477 5.90805 23.65114 23.69698 23.78026 23.80756 23.83157 23.86047 23.88487 23.89631 23.90960 23.94194 23.94848 23.97904 23.99684 24.00018 24.00504 24.01784 24.20018 24.24945 24.27279 49.93128 50.01945 50.02213 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 48 O O O 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 H H H H H H H 0.119579 -0.344664 -0.451283 0.283093 0.595627 -0.158150 -0.593057 -0.578984 -0.190340 -0.349278 0.153108 -0.667780 -0.646241 -0.770624 -0.594387 0.514731 1.304142 -0.023261 -0.700531 -1.008789 0.034498 -0.487913 0.167376 0.193390 0.158538 0.156788 0.163415 0.165091 0.160810 0.153696 0.139077 0.239128 0.150748 0.160169 0.158595 0.162265 0.165328 0.151348 0.223534 0.232108 0.181082 0.204791 0.204157 0.187285 0.194818 0.165651 0.160132 0.161184 0.00000 -4.4453 3.9454 -1.1214 6.0485 -147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173 -6.9701 4.4847 2.4855 17.9078 -19.2441 2.9173 -195.9388 -0.6481 6.1101 -29.5137 100.2138 -85.1181 -8.8525 9.9149 -12.5679 25.0707 -11656.9841 -1737.8223 -1007.0000 735.0819 -381.4869 54.7976 37.8451 -50.0396 -6.0381 -2365.9963 -2129.7701 -461.2325 127.1004 -42.4915 27.1091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6399014 RMSD=4.692e-09 PG=C01 [X(C19H26O3)] 0 0.4436444223 0.7365656888 -0.1700283293 0 -0.7613454127 0.5093308482 1.7347582769 0 4.7926970132 2.136522554 -0.8230885752 0 -2.3337708381 -1.4829563693 -0.196001599 0 -3.1574528284 -0.2540569539 0.1108059082 0 -1.7210481864 -0.0851251956 -0.3889102562 0 -1.8859038914 -2.3486122515 0.9652881893 0 -2.5821332044 -2.2733858754 -1.4665566724 0 -4.2780442535 0.2054767638 -0.7403267775 0 -0.6763555674 0.4101858569 0.5226465333 0 -5.448764584 0.7148659591 -0.3241493031 0 1.6204052519 1.1817394459 0.5637476033 0 -6.5011153354 1.1410115498 -1.3164638248 0 -5.8425071871 0.9142610541 1.1160713562 0 2.4136062957 2.1686457202 -0.2887575296 0 2.5594284496 0.0166487692 0.8035157766 0 3.7995403308 0.2758466591 0.3352501808 0 3.8133256231 1.588078054 -0.3227879177 0 2.0823459922 -1.2156186018 1.4836979456 0 5.0118252887 -0.6005735274 0.3884457116 0 5.1266807044 -1.5868825077 -0.7509623319 0 4.2233919664 -1.7995529815 -1.7064607075 0 -3.2563428432 -0.0623239247 1.1729245881 0 -1.5871196998 0.210785191 -1.421900849 0 -0.9490918773 -2.8614079675 0.724299197 0 -1.7375545777 -1.7758971682 1.8806403003 0 -2.6454017801 -3.1120673116 1.16135882 0 -1.690564926 -2.8526175809 -1.7257199838 0 -3.4071756419 -2.9770687719 -1.3146325806 0 -2.829395559 -1.6375510163 -2.3175161808 0 -4.1215982846 0.114583409 -1.8121227427 0 1.2949168223 1.6134272188 1.5106551847 0 -6.1842282189 0.9776700114 -2.3491172538 0 -7.4348387713 0.590385373 -1.1504988678 0 -6.7411916533 2.2038957516 -1.1927538647 0 -6.0827522859 1.9681255216 1.2993903014 0 -6.7528007428 0.3455833137 1.3398530156 0 -5.0736699574 0.6134193807 1.8276295888 0 2.423857703 3.1838434932 0.1106114438 0 2.021468247 2.2075789169 -1.3080092638 0 2.878097893 -1.9500226881 1.6072582142 0 1.2744761639 -1.6756448185 0.9045062611 0 1.6618428552 -0.9687987886 2.4637046385 0 5.9073213325 0.0310390858 0.3904367661 0 5.0354673642 -1.1563552507 1.332297013 0 6.0485575553 -2.1650036996 -0.7520289752 0 4.3953117095 -2.5374335426 -2.4830095853 0 3.2873408192 -1.2510271282 -1.7481019322 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4436,.7366,-.17;-.7613,.5093,1.7348;4.7927,2.1365,-.8231;-2.3338,-1.483,-.196;-3.1575,-.2541,.1108;-1.721,-.0851,-.3889;-1.8859,-2.3486,.9653;-2.5821,-2.2734,-1.4666;-4.278,.2055,-.7403;-.6764,.4102,.5226;-5.4488,.7149,-.3241;1.6204,1.1817,.5637;-6.5011,1.141,-1.3165;-5.8425,.9143,1.1161;2.4136,2.1686,-.2888;2.5594,.0166,.8035;3.7995,.2758,.3352;3.8133,1.5881,-.3228;2.0823,-1.2156,1.4837;5.0118,-.6006,.3884;5.1267,-1.5869,-.751;4.2234,-1.7996,-1.7065;-3.2563,-.0623,1.1729;-1.5871,.2108,-1.4219;-.9491,-2.8614,.7243;-1.7376,-1.7759,1.8806;-2.6454,-3.1121,1.1614;-1.6906,-2.8526,-1.7257;-3.4072,-2.9771,-1.3146;-2.8294,-1.6376,-2.3175;-4.1216,.1146,-1.8121;1.2949,1.6134,1.5107;-6.1842,.9777,-2.3491;-7.4348,.5904,-1.1505;-6.7412,2.2039,-1.1928;-6.0828,1.9681,1.2994;-6.7528,.3456,1.3399;-5.0737,.6134,1.8276;2.4239,3.1838,.1106;2.0215,2.2076,-1.308;2.8781,-1.95,1.6073;1.2745,-1.6756,.9045;1.6618,-.9688,2.4637;5.9073,.031,.3904;5.0355,-1.1564,1.3323;6.0486,-2.165,-.752;4.3953,-2.5374,-2.483;3.2873,-1.251,-1.7481; 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 Allethrin CONF65 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 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1224 A 1092 A 1092 1562 1224 82 82 1787.1947635453 48 48 48 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 -0.0496109077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265358 0.000000 4.615260 6.327537 0.000000 3.555417 3.188975 8.017506 0.000000 3.745411 2.993545 8.354155 1.510886 0.000000 2.325721 2.405073 6.895876 1.538368 1.530200 0.000000 4.029152 3.166158 8.241264 1.516093 2.595022 2.642802 0.000000 4.460507 4.615972 8.616813 1.516830 2.626167 2.586750 2.530665 0.000000 4.785566 4.311095 9.274381 2.631976 1.480312 2.597339 3.892920 3.090030 0.000000 1.356732 1.219126 5.890821 2.616767 2.601283 1.472295 3.044652 3.845839 3.822194 0.000000 5.894464 5.123792 10.351695 3.814450 2.525491 3.813142 4.872527 4.295616 1.342858 4.856519 0.000000 1.456493 2.737907 3.591429 4.828388 5.009451 3.698353 4.991876 5.807009 6.119265 2.423240 7.139993 0.000000 7.050360 6.530998 11.348333 5.050485 3.894020 5.021236 6.219650 5.199909 2.479759 6.151769 1.507889 8.336423 0.000000 6.418826 5.134681 10.879422 4.447406 3.095972 4.500019 5.130671 5.240334 2.529058 5.224497 1.506329 7.488102 2.530298 0.000000 2.438381 4.114397 2.438568 5.990024 6.088172 4.710083 6.361135 6.787950 6.988285 3.646700 7.995724 1.526407 9.032412 8.468201 0.000000 2.437747 3.483890 3.482412 5.214523 5.765055 4.444628 5.038016 6.069032 7.012142 3.271706 8.117284 1.515483 9.372938 8.455526 2.417730 0.000000 3.424851 4.776486 2.406288 6.402587 6.980754 5.579570 6.293569 7.104284 8.149183 4.481831 9.282171 2.370967 10.468055 9.694655 2.427527 1.350679 0.000000 3.478960 5.130771 1.228927 6.872708 7.223103 5.782151 7.045416 7.557844 8.219257 4.717990 9.303162 2.399991 10.371835 9.785676 1.515728 2.304389 1.468045 0.000000 3.038285 3.335425 4.889184 4.732330 5.501357 4.387537 4.159258 5.619630 6.886244 3.343246 7.982024 2.609027 9.331153 8.214307 3.834655 1.486182 2.547971 3.757712 0.000000 4.792506 6.031082 3.001254 7.421453 8.181336 6.797173 7.139121 7.994219 9.392844 5.778845 10.567030 3.835244 11.768077 10.983656 3.857191 2.562713 1.496856 2.594697 3.187430 0.000000 5.259917 6.726200 3.739050 7.481786 8.434805 7.019811 7.259621 7.772334 9.574002 6.267822 10.831448 4.657005 11.956874 11.404588 4.656007 3.402719 2.531979 3.462457 3.794670 1.511373 0.000000 4.804062 6.482325 4.073959 6.736327 7.756796 6.325470 6.690531 6.826217 8.787945 5.818882 10.088791 4.562619 11.127177 10.800639 4.586045 3.516724 2.942026 3.682221 3.886151 2.539254 1.331967 0.000000 4.016423 2.620584 8.579396 2.177911 1.083807 2.190200 2.673636 3.508592 2.185434 2.702307 2.766219 5.069661 4.263053 2.764995 6.265945 5.828027 7.113476 7.412233 5.470673 8.322723 8.735027 8.200930 0.000000 2.442874 3.276512 6.690972 2.220153 2.243037 1.082852 3.512614 2.676407 2.775905 2.156506 4.046166 3.895352 5.002379 5.004448 4.595981 4.709993 5.666385 5.680651 4.893068 6.890699 6.982613 6.155037 3.097420 0.000000 3.960423 3.523940 7.768002 2.159726 3.471529 3.089158 1.094830 2.795075 4.757398 3.289130 5.842605 4.793238 7.142061 6.193115 6.134775 4.538634 5.704668 6.601132 3.531986 6.384098 6.380895 5.812978 3.655071 3.801529 0.000000 3.908368 2.489284 8.078451 2.180305 2.732110 2.830166 1.089899 3.487769 4.153240 2.783747 4.983781 4.664517 6.435941 4.967107 6.123548 4.778858 6.103876 6.854465 3.881123 7.011573 7.353828 6.957064 2.396646 3.856983 1.771195 0.000000 5.111436 4.122254 9.317244 2.143255 3.087731 3.524222 1.094598 2.759226 4.157887 4.085507 4.971016 6.082025 6.252584 5.141484 7.455356 6.083352 7.327871 8.124606 5.104118 8.095562 8.147909 7.558268 3.110356 4.339878 1.769553 1.768305 0.000000 4.456149 4.913355 8.230367 2.151679 3.503870 3.073598 2.744759 1.094335 4.125287 4.090191 5.367998 5.699142 6.265617 6.285203 6.642452 5.717706 6.646514 7.209772 5.216798 7.379935 7.001934 6.007013 4.317353 3.080169 2.559776 3.763957 3.051926 0.000000 5.470833 5.334246 9.676174 2.153115 3.083671 3.473230 2.811986 1.094964 3.349154 4.722972 4.333535 6.789740 5.150830 5.194382 7.836600 7.003518 8.077148 8.599998 6.408448 8.912227 8.664701 7.730824 3.834896 3.672400 3.195747 3.800028 2.594043 1.769529 0.000000 4.578310 5.030593 8.635580 2.184117 2.813970 2.712560 3.488924 1.090668 2.825396 4.110393 4.045797 6.004232 4.712116 5.232601 6.789114 6.443341 7.391959 7.649142 6.225147 8.359563 8.108995 7.081062 3.853155 2.400359 3.779684 4.340020 3.782938 1.767355 1.770286 0.000000 4.891296 4.901784 9.194079 2.891420 2.182459 2.797867 4.333552 2.862126 1.086961 4.172317 2.082252 6.305092 2.638434 3.489317 7.017743 7.175463 8.208633 8.206846 7.149881 9.421962 9.463177 8.562356 3.112952 2.566147 5.035351 4.784776 4.629473 3.836883 3.211886 2.234991 0.000000 2.078039 2.344667 4.237270 5.066324 5.026994 3.948351 5.110069 6.245208 6.173098 2.511945 7.046358 1.090381 8.306256 7.182434 2.190347 2.156093 3.073083 3.115211 2.936711 4.469515 5.480813 5.529397 4.861704 4.344355 5.067354 4.562926 6.162663 6.271585 7.152942 6.498747 6.528861 0.000000 6.981064 6.804781 11.142917 5.051397 4.090201 4.989180 6.365927 4.931872 2.611135 6.237446 2.170361 8.332990 1.092461 3.482575 8.921113 9.344206 10.362144 10.219085 9.372152 11.633431 11.707591 10.790947 4.696688 4.751973 7.182692 6.726506 6.447688 5.937402 4.941876 4.253855 2.299505 8.440358 0.000000 7.940604 7.270955 12.329249 5.588444 4.538723 5.803769 6.626080 5.643565 3.206516 6.964839 2.154725 9.235030 1.096619 2.788863 10.011262 10.199643 11.336563 11.322619 10.038797 12.597864 12.755073 11.913658 4.825366 5.866308 7.582523 6.873583 6.480089 6.721743 5.382912 5.247451 3.411993 9.183517 1.775022 0.000000 7.404113 6.870258 11.540008 5.831960 4.536958 5.575627 6.996877 6.117090 3.203976 6.553032 2.154542 8.605022 1.096660 2.793110 9.199390 9.760670 10.824010 10.608200 9.834190 12.186002 12.466418 11.683903 4.782924 5.530774 7.929742 7.093722 7.111737 7.166674 6.162216 5.596781 3.407508 8.499183 1.775110 1.756800 0.000000 6.802190 5.534889 11.081907 5.310464 3.861114 5.107902 6.029874 6.155909 3.244125 5.679756 2.146737 7.778059 2.775219 1.096337 8.645839 8.873637 10.072392 10.035350 8.765787 11.424434 11.937061 11.377484 3.482429 5.541154 7.071746 5.765093 6.135372 7.189031 6.200546 6.055349 4.118647 7.389211 3.781918 3.119016 2.588419 0.000000 7.363520 6.006688 11.882100 5.022970 3.846642 5.337852 5.575453 5.668280 3.235923 6.131491 2.146109 8.450567 2.784254 1.096406 9.486777 9.333460 10.600283 10.768064 8.973175 11.840896 12.215892 11.591309 3.524127 5.859157 6.659335 5.472278 5.371958 6.726995 5.411055 5.718591 4.112364 8.148764 3.785672 2.593638 3.141267 1.755917 0.000000 5.869119 4.314580 10.329150 3.999615 2.715122 4.079349 4.436115 5.039153 2.719161 4.591368 2.186582 6.836010 3.493033 1.089923 7.934553 7.724580 9.004166 9.195268 7.394067 10.259739 10.748843 10.234627 2.046447 4.783053 5.504898 4.103816 4.496627 6.007088 5.053971 5.223588 3.795138 6.454408 4.337192 3.800644 3.799074 1.769891 1.768938 0.000000 3.160565 4.465018 2.753194 6.671436 6.555165 5.302445 7.064884 7.571576 7.383106 4.180224 8.262146 2.204379 9.266329 8.631034 1.090975 3.244937 3.224812 2.159843 4.621392 4.593101 5.550440 5.601278 6.628031 5.222606 6.949710 6.711884 8.151071 7.532559 8.601692 7.532484 7.480659 2.387643 9.220445 10.271822 9.308984 8.674882 9.683895 8.109757 0.000000 2.438936 4.459432 2.814233 5.815902 5.907107 4.484157 6.418280 6.426300 6.634345 3.722926 7.681182 2.171790 8.589067 8.330123 1.092777 3.090002 3.097327 2.136632 4.417648 4.439134 4.934631 4.589590 6.258017 4.125780 6.216843 6.337651 7.495071 6.289615 7.506716 6.271763 6.509380 2.970818 8.362418 9.594888 8.763419 8.516705 9.352326 7.919253 1.768472 0.000000 4.037706 4.394340 5.125634 5.534751 6.445428 5.349269 4.823558 6.274315 7.833754 4.402398 8.953692 3.532512 10.299140 9.192080 4.557857 2.148336 2.724253 4.137377 1.089880 2.803446 3.278597 3.579552 6.432994 5.812320 4.032074 4.627019 5.661998 5.726788 7.006920 6.933756 8.059188 3.900509 10.312616 10.973402 10.845545 9.784861 9.904318 8.357656 5.366830 5.149587 0.000000 2.768333 3.099678 5.467640 3.777260 4.721532 3.629855 3.231808 4.566472 6.088890 2.881363 7.240587 2.898349 8.563065 7.576531 4.183308 2.127242 3.241654 4.313223 1.095327 3.922993 4.193797 3.940635 4.816967 4.142405 2.526413 3.167841 4.182670 4.134589 5.341923 5.217724 6.301001 3.344522 8.559113 9.230932 9.148785 8.219599 8.289274 6.811089 5.056281 4.531297 1.772215 0.000000 3.365832 2.930541 5.499843 4.827352 5.410416 4.512454 4.090922 5.929607 6.850328 3.337136 7.820971 2.869907 9.239852 7.853490 4.240844 2.129083 3.263313 4.350981 1.094603 3.957862 4.766677 4.964067 5.164916 5.200491 3.663943 3.542213 4.984181 5.686712 6.633546 6.593825 7.273555 2.776838 9.408126 9.911768 9.697766 8.364204 8.590510 6.948031 4.833441 4.944141 1.782015 1.755216 0.000000 5.537477 6.819610 2.673592 8.399505 9.073566 7.668957 8.168694 8.990530 10.249426 6.595910 11.399076 4.442049 12.574373 11.805300 4.151712 3.373311 2.122667 2.705158 4.168910 1.095834 2.128347 3.253254 9.197486 7.712556 7.449035 7.995615 9.144535 8.397706 9.935584 9.297711 10.268275 5.003311 12.434100 13.442492 12.931074 12.179506 12.699568 11.089944 4.706697 4.766749 3.818567 4.963899 4.829307 0.000000 5.188928 6.044793 3.943053 7.533129 8.332474 7.054119 7.032891 8.192019 9.638042 5.977835 10.777959 4.209514 12.057635 11.075402 4.534049 2.790397 2.138415 3.429993 2.957594 1.095585 2.129235 3.210486 8.365191 7.301598 6.252345 6.823367 7.927785 7.580784 9.033242 8.683821 9.764963 4.657813 11.999518 12.834481 12.504274 11.548951 11.883566 10.274829 5.210599 5.231774 2.315114 3.820696 3.563229 1.748467 0.000000 6.338208 7.727286 4.481670 8.428392 9.441760 8.051368 8.120257 8.660896 10.595189 7.313061 11.860234 5.704427 12.990097 12.424536 5.675210 4.399244 3.492564 4.389320 4.650875 2.196119 1.088155 2.091823 9.731797 8.024753 7.185515 8.228359 8.952257 7.830383 9.507201 9.030338 10.476277 6.480230 12.730598 13.767822 13.522544 12.979205 13.211881 11.750669 6.518647 5.970431 3.957811 5.076951 5.569122 2.479472 2.527477 0.000000 5.628910 7.325534 4.975854 7.184906 8.305777 6.914400 7.167990 7.056035 9.262160 6.591224 10.589805 5.551133 11.559581 11.387735 5.557795 4.549182 4.026422 4.693092 4.778261 3.518064 2.106759 1.084920 8.834016 6.668444 6.241349 7.565278 7.948791 6.140906 7.901721 7.282415 8.945448 6.541518 11.149015 12.308993 12.172373 12.016507 12.132868 10.870653 6.583807 5.434234 4.401963 4.685889 5.865360 4.140038 4.107766 2.422441 0.000000 3.811489 5.623258 3.820633 5.836069 6.781213 5.318899 5.943874 5.964496 7.769946 4.860742 9.067079 3.747222 10.085734 9.810509 3.819327 2.940682 2.633258 3.220046 3.449318 2.821661 2.119023 1.085728 7.263966 5.099379 5.162698 6.220356 6.864828 5.229258 6.927024 6.155331 7.534014 4.774343 9.748791 10.895553 10.621505 10.365751 10.624927 9.282700 4.885539 3.709187 3.451741 3.356822 4.523407 3.616813 3.543130 3.074383 1.850008 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.504,-.7534,.2051;-.6935,-.6489,-1.715;4.838,-2.1437,.9692;-2.2528,1.4875,.0666;-3.087,.2477,-.1566;-1.6536,.1011,.3587;-1.7937,2.2659,-1.1508;-2.4974,2.3669,1.278;-4.2142,-.1411,.7207;-.611,-.4661,-.5125;-5.3884,-.6677,.337;1.6786,-1.2594,-.4918;-6.4474,-1.014,1.353;-5.7799,-.9636,-1.0871;2.4602,-2.1915,.4303;2.6291,-.1224,-.809;3.8654,-.3595,-.3195;3.8652,-1.6227,.4285;2.1653,1.0636,-1.5752;5.0859,.5001,-.4296;5.2067,1.5624,.6386;4.3027,1.8494,1.5738;-3.1847,-.0168,-1.2031;-1.5253,-.1232,1.4102;-.8528,2.7858,-.9429;-1.6481,1.6294,-2.0234;-2.5455,3.0206,-1.4022;-1.6012,2.9548,1.4992;-3.3155,3.0657,1.0745;-2.7529,1.7943,2.1704;-4.0599,.0229,1.7841;1.3518,-1.7532,-1.4073;-6.1319,-.7819,2.3729;-7.3755,-.4679,1.1458;-6.697,-2.0807,1.303;-6.0294,-2.0255,-1.1973;-6.6843,-.4037,-1.3532;-5.0063,-.7202,-1.8153;2.4622,-3.2322,.1028;2.0649,-2.1556,1.4484;2.9682,1.7804,-1.7469;1.3601,1.5702,-1.0323;1.7453,.7528,-2.537;5.9755,-.1382,-.3844;5.1173,.9883,-1.4098;6.1339,2.1308,.6025;4.4793,2.6382,2.2976;3.3615,1.3137,1.6504; 0.5904468 0.1151196 0.1084271 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= 1092 RedAO= T EigKep= 1.20D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.93D-07 NBFU= 1090 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= 1170 1168 1168 1168 1170 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646708427606 -965.702502007780 -0.055793580174 -965.702555412775 -0.000053404995 -965.702712144256 -0.000156731481 -965.702730569157 -0.000018424901 -965.702734044859 -0.000003475702 -965.702734151608 -0.000000106748 -965.702734180236 -0.000000028628 -965.702734180829 -0.000000000593 -965.702734180894 -0.000000000065 -965.702734180952 -0.000000000058 -965.702734180866 0.000000000085 -965.702734181 12 9.610744454699e+02 -5.821469648197e+03 2.107531186253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 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. PT16221.100S 2025-01-27T16:33:03.000 -19.17569 -19.12048 -19.12001 -10.31073 -10.26459 -10.24193 -10.20712 -10.19779 -10.18554 -10.18453 -10.18226 -10.17744 -10.17670 -10.17668 -10.17498 -10.16663 -10.15992 -10.15847 -10.15528 -10.15436 -10.15387 -10.15380 -1.11061 -1.04641 -1.02725 -0.88339 -0.87071 -0.80543 -0.80179 -0.76147 -0.74446 -0.73167 -0.70875 -0.68935 -0.68556 -0.67926 -0.67091 -0.62989 -0.57842 -0.56684 -0.56023 -0.55319 -0.53487 -0.51541 -0.49998 -0.49108 -0.47776 -0.47655 -0.46995 -0.46391 -0.45540 -0.44802 -0.43565 -0.42936 -0.42815 -0.42420 -0.42110 -0.41361 -0.40784 -0.39823 -0.39594 -0.39177 -0.38856 -0.38363 -0.37938 -0.37815 -0.37234 -0.37073 -0.36692 -0.36219 -0.35971 -0.35094 -0.34755 -0.32720 -0.31930 -0.31321 -0.29610 -0.28037 -0.27068 -0.26629 -0.26387 -0.22732 -0.06166 -0.01563 -0.00016 0.00362 0.01000 0.01310 0.01973 0.02020 0.02168 0.03069 0.03391 0.03539 0.03903 0.04296 0.04789 0.04939 0.05158 0.05385 0.05771 0.05935 0.06265 0.06584 0.07152 0.07200 0.07655 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0.94555 0.95384 0.96468 0.96682 0.97255 0.97641 0.98254 0.99007 0.99333 0.99554 1.00276 1.00778 1.01129 1.01711 1.02380 1.02744 1.03003 1.03996 1.04225 1.04564 1.05415 1.06419 1.06724 1.07349 1.07597 1.08060 1.08616 1.08888 1.09502 1.09887 1.10109 1.10435 1.11199 1.11857 1.11951 1.12293 1.12583 1.12796 1.13213 1.13490 1.13894 1.14124 1.14969 1.15158 1.15455 1.15991 1.16232 1.17057 1.17619 1.18182 1.18480 1.18656 1.19494 1.19803 1.19992 1.20470 1.20655 1.21087 1.21212 1.21977 1.22523 1.23107 1.23288 1.24071 1.24678 1.25373 1.25378 1.25644 1.26407 1.26643 1.26779 1.27749 1.28236 1.28513 1.29103 1.29297 1.29555 1.30328 1.30496 1.30972 1.31214 1.31886 1.32493 1.32757 1.33152 1.33858 1.34364 1.34647 1.35214 1.35422 1.35910 1.36939 1.37178 1.37366 1.37565 1.38107 1.38340 1.38855 1.39213 1.39437 1.40137 1.40651 1.40965 1.41117 1.41543 1.42270 1.42450 1.43606 1.44053 1.44539 1.44689 1.45038 1.45722 1.45905 1.46322 1.46607 1.47357 1.48108 1.48649 1.49078 1.49347 1.50411 1.50654 1.50725 1.51215 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2.51140 2.52903 2.53488 2.54490 2.55773 2.57515 2.59822 2.60728 2.64016 2.64506 2.65758 2.66493 2.68676 2.69828 2.70793 2.71452 2.75166 2.77493 2.78562 2.79251 2.80768 2.81309 2.82168 2.82982 2.83095 2.83676 2.84684 2.85064 2.86856 2.87421 2.87928 2.88764 2.89387 2.89493 2.89918 2.91133 2.92092 2.92285 2.92590 2.92900 2.93659 2.94505 2.94862 2.96219 2.96378 2.97077 2.97989 2.98302 2.99177 2.99939 3.00260 3.00950 3.01356 3.01595 3.02206 3.02461 3.02871 3.03318 3.04823 3.05346 3.05535 3.05879 3.06648 3.07095 3.07919 3.08438 3.09044 3.10762 3.10864 3.11340 3.11528 3.12515 3.13862 3.14590 3.15108 3.16130 3.16627 3.17822 3.18301 3.19008 3.19462 3.19908 3.20366 3.21911 3.22000 3.22344 3.22780 3.24074 3.24719 3.24862 3.25089 3.25965 3.26282 3.27250 3.27685 3.27971 3.28743 3.29398 3.30135 3.30958 3.31604 3.32668 3.33173 3.33506 3.33935 3.34190 3.34791 3.35011 3.35398 3.37002 3.37087 3.37786 3.39345 3.39417 3.40468 3.40512 3.41337 3.42793 3.43341 3.44059 3.44973 3.45849 3.46735 3.48343 3.49997 3.50409 3.51614 3.52154 3.52626 3.53181 3.54130 3.55417 3.56264 3.57086 3.57468 3.58151 3.58483 3.59290 3.59906 3.62178 3.62925 3.63432 3.64601 3.65494 3.66098 3.67748 3.68431 3.68841 3.69606 3.69813 3.70670 3.71196 3.72092 3.72880 3.74052 3.74716 3.75438 3.76294 3.77241 3.78377 3.80642 3.81056 3.81616 3.84086 3.84555 3.86296 3.86891 3.87348 3.89018 3.90029 3.91067 3.92048 3.92876 3.93543 3.93914 3.95390 3.96044 3.96833 3.98604 3.98641 3.99493 4.00160 4.00520 4.03354 4.04851 4.05619 4.07126 4.08446 4.08919 4.09653 4.12320 4.12741 4.13493 4.14828 4.16298 4.16563 4.16871 4.19334 4.20631 4.21838 4.24070 4.24959 4.25621 4.26790 4.28749 4.29775 4.30834 4.30906 4.31456 4.32560 4.33674 4.33903 4.34621 4.35398 4.36045 4.36611 4.37029 4.37257 4.38035 4.38208 4.38613 4.38938 4.39364 4.39980 4.40302 4.41488 4.42177 4.42729 4.43770 4.44541 4.44963 4.46845 4.47168 4.47668 4.48756 4.49330 4.50113 4.50646 4.51779 4.52361 4.52966 4.53199 4.54428 4.54922 4.54967 4.55413 4.56600 4.57116 4.57550 4.58451 4.59556 4.60720 4.61845 4.62937 4.63617 4.65158 4.65498 4.65775 4.66572 4.67880 4.68631 4.69393 4.70875 4.72943 4.74050 4.75944 4.76429 4.76816 4.78187 4.79229 4.79302 4.79797 4.80373 4.81811 4.84305 4.85533 4.86798 4.89174 4.91041 4.91764 4.95717 4.98706 4.99091 5.01534 5.04028 5.08005 5.10069 5.10234 5.11729 5.12366 5.17490 5.22842 5.23351 5.30972 5.32124 5.35055 5.36220 5.39018 5.41542 5.44563 5.44819 5.47521 5.48847 5.50542 5.51680 5.54178 5.54590 5.56045 5.56461 5.59701 5.61711 5.62672 5.64657 5.66335 5.69386 5.69495 5.71919 5.73428 5.74474 5.74553 5.76561 5.76764 5.77012 5.77805 5.78329 5.80296 5.81386 5.82063 5.82420 5.82758 5.85042 5.85958 5.86815 5.88152 5.90191 5.90820 5.92248 6.01940 6.03367 6.12368 6.12928 6.16982 6.18910 6.29237 6.34680 6.44287 6.61006 6.62831 6.70042 6.94926 7.07720 7.10281 7.12819 7.14104 7.17453 7.18264 7.19390 7.20067 7.22356 7.23536 7.24060 7.26067 7.27925 7.29306 7.29378 7.30615 7.30948 7.31446 7.34607 7.35476 7.36873 7.37459 7.38932 7.40634 7.41079 7.42823 7.44176 7.45332 7.46171 7.47421 7.48728 7.49310 7.50642 7.51900 7.56991 7.58406 7.60315 7.60517 7.62025 7.64573 7.65766 7.67137 7.68843 7.69936 7.71793 7.72415 7.74385 7.76382 7.78159 7.79004 7.79647 7.81332 7.83364 7.83955 7.86304 7.87032 7.92621 7.93838 7.94744 7.96861 7.99867 8.02546 8.03538 8.05332 8.05839 8.06335 8.09353 8.10315 8.11009 8.11456 8.12571 8.13294 8.14380 8.15371 8.16592 8.18573 8.21323 8.24338 8.28480 8.29909 8.34887 8.40618 8.41448 8.43641 8.45267 8.49158 8.61025 8.61563 8.62620 8.65135 8.70734 8.74752 8.76924 8.87873 9.04535 9.31156 14.40343 14.43565 14.43925 14.44638 14.47199 14.50108 14.61063 14.66341 14.69178 14.79592 14.80484 14.97607 15.03814 15.10026 15.22033 24.16399 24.24109 24.25848 24.34065 24.44962 24.45552 24.46087 24.52954 24.53282 24.57278 24.59534 24.66780 24.67330 24.76397 25.10744 25.14845 25.66669 25.72701 25.76828 50.26252 50.41079 50.49803 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 48 O O O 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 H H H H H H H -0.523387 -0.793499 -0.893728 0.359283 0.252112 -0.263144 -0.551621 -0.510945 -0.657975 0.471832 0.461150 0.560326 -0.586622 -0.562934 -0.059706 0.187533 0.455637 -0.037554 -0.665248 -0.246397 -0.303245 -0.437553 0.148980 0.134679 0.163796 0.167177 0.149186 0.156333 0.153918 0.162302 0.153325 0.162972 0.141755 0.168898 0.167583 0.164527 0.167614 0.164932 0.174600 0.199502 0.162947 0.244684 0.185736 0.160197 0.170048 0.150917 0.170168 0.198910 -0.00000 -4.3809 3.9306 -1.0739 5.9829 -146.8471 -135.4666 -137.3883 17.7350 -19.0737 2.8617 -6.9465 4.4341 2.5124 17.7350 -19.0737 2.8617 -192.0951 -1.1973 5.6945 -29.5915 99.3922 -85.3722 -7.8736 9.4876 -12.5506 24.7912 -11647.9663 -1737.7981 -1006.4292 720.7884 -377.1409 53.6931 37.0880 -49.0503 -6.0133 -2363.1591 -2128.7265 -461.6452 124.9147 -42.7429 26.0323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7027342 RMSD=1.417e-09 Dipole=-1.7389388,-1.5560791,0.3086873 Quadrupole=-5.5001394,3.2548135,2.2453259,-14.0708597,13.2244347,2.0442607 PG=C01[X(C19H26O3)] 0 0.4436444223 0.7365656888 -0.1700283293 0 -0.7613454127 0.5093308482 1.7347582769 0 4.7926970132 2.136522554 -0.8230885752 0 -2.3337708381 -1.4829563693 -0.196001599 0 -3.1574528284 -0.2540569539 0.1108059082 0 -1.7210481864 -0.0851251956 -0.3889102562 0 -1.8859038914 -2.3486122515 0.9652881893 0 -2.5821332044 -2.2733858754 -1.4665566724 0 -4.2780442535 0.2054767638 -0.7403267775 0 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-2.3491172538 0 -7.4348387713 0.590385373 -1.1504988678 0 -6.7411916533 2.2038957516 -1.1927538647 0 -6.0827522859 1.9681255216 1.2993903014 0 -6.7528007428 0.3455833137 1.3398530156 0 -5.0736699574 0.6134193807 1.8276295888 0 2.423857703 3.1838434932 0.1106114438 0 2.021468247 2.2075789169 -1.3080092638 0 2.878097893 -1.9500226881 1.6072582142 0 1.2744761639 -1.6756448185 0.9045062611 0 1.6618428552 -0.9687987886 2.4637046385 0 5.9073213325 0.0310390858 0.3904367661 0 5.0354673642 -1.1563552507 1.332297013 0 6.0485575553 -2.1650036996 -0.7520289752 0 4.3953117095 -2.5374335426 -2.4830095853 0 3.2873408192 -1.2510271282 -1.7481019322