Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Bioallethrin_S CONF138 water EM64L-G16RevC.01 9-Oct-2024 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:-.4429,.0213,-.83;.5605,1.7765,.1403;-4.9479,-.7828,-1.4621;2.9671,.7698,-1.6464;3.1834,.3957,-.212;1.8667,.0505,-.8828;2.8316,2.2317,-1.994;3.6365,-.0307,-2.7373;4.0772,-.7029,.2056;.6293,.7281,-.4606;5.0031,-.6531,1.1697;-1.7548,.497,-.5124;5.8271,-1.861,1.5027;5.3144,.557,1.9968;-2.7223,.17,-1.6403;-2.3029,-.2242,.6938;-3.5036,-.7698,.4425;-3.8805,-.5061,-.9488;-1.5718,-.2137,1.9823;-4.408,-1.4771,1.3912;-5.3191,-.5697,2.1665;-5.3117,.7576,2.151;3.1205,1.2358,.4714;1.7321,-.9882,-1.1637;2.4536,2.8369,-1.1733;3.8097,2.6313,-2.268;2.1703,2.3704,-2.8515;4.6668,.3029,-2.8757;3.6573,-1.0995,-2.5296;3.1148,.1096,-3.6856;3.9529,-1.6435,-.3234;-1.7247,1.5707,-.3167;5.7031,-2.1409,2.5521;5.5619,-2.7233,.8913;6.8924,-1.661,1.3621;4.7547,1.4445,1.7094;5.1127,.3633,3.0532;6.3771,.8013,1.9284;-2.2808,-.5254,-2.3582;-3.0504,1.049,-2.1948;-.5856,-.6721,1.881;-2.1107,-.7437,2.7646;-1.409,.8134,2.3156;-5.0204,-2.2015,.8467;-3.8259,-2.0727,2.1004;-6.0362,-1.0835,2.7991;-6.0084,1.3219,2.7572;-4.6228,1.3327,1.5437; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6501001/Gau-2701854.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6501001/" 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 Bioallethrin_S CONF138 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 1.3363 1.4312 1.2103 1.2163 1.4981 1.5204 1.5087 1.5096 1.5175 1.4766 1.0848 1.4727 1.0844 1.0876 1.0915 1.0917 1.0917 1.0891 1.0914 1.3376 1.0862 1.4997 1.4985 1.5215 1.5085 1.0919 1.0931 1.0898 1.093 1.0878 1.0928 1.0925 1.5089 1.0926 1.0898 1.3426 1.4815 1.4653 1.4894 1.0922 1.0878 1.0921 1.5015 1.0938 1.0939 1.3274 1.0856 1.0823 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.8889 118.3948 119.7025 120.6087 115.6578 112.7756 122.9537 113.6671 118.7465 113.852 115.6695 122.3051 114.3907 119.8436 116.1148 114.25 113.3666 109.3967 111.009 107.2805 108.1477 107.4053 110.3715 113.022 110.3508 107.8209 107.5593 107.5124 126.5204 115.9243 117.5516 123.3557 110.5802 126.0639 120.6875 124.8692 114.4432 110.3022 110.5842 109.9614 105.0108 111.2053 109.684 110.9179 112.2715 111.0754 107.9645 106.3126 108.0496 113.9643 110.6122 110.3694 107.7598 107.5497 106.238 104.1612 111.5242 113.2837 109.0319 111.31 107.499 111.6852 120.8509 127.3744 109.5503 128.0815 122.2818 125.603 125.8346 108.5623 111.2167 112.1835 110.22 108.037 106.7602 108.2188 114.2276 109.7174 110.3875 108.5201 108.4989 105.0702 126.504 114.5657 118.9277 120.7451 122.7382 116.5167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1577 179.6837 143.7649 -100.5178 20.7613 -142.0147 5.9547 2.5733 150.5426 0.5191 145.6292 -141.0337 4.0764 -26.6085 93.073 -148.5722 43.9127 163.5943 -78.051 -173.5236 -53.842 64.5127 -82.1648 38.6657 159.0857 -151.2068 -30.3762 90.0438 64.2726 -174.8968 -54.4768 134.2457 -9.7129 -7.2662 -151.2248 132.6655 -48.0515 -155.5591 23.7239 -14.7219 164.5611 129.5928 -50.5711 -160.151 19.6851 -15.5617 164.2744 178.9515 -0.9685 -0.3211 179.7589 -121.6636 -0.7766 120.3312 58.2643 179.1514 -59.7408 -3.5357 118.0525 -124.6682 176.5398 -61.872 55.4073 128.937 11.4827 -109.9576 9.7724 -107.6819 130.8778 -108.7888 133.7569 12.3166 -126.1615 57.0338 -7.186 176.0093 112.3953 -64.4094 170.3988 -9.4996 -70.4371 109.6644 47.9859 -131.9125 1.1937 -175.4487 177.7415 1.0991 -61.06 177.8094 57.1456 122.677 1.5464 -119.1174 -174.4529 5.4453 2.4212 -177.6806 85.7912 -152.1164 -36.7851 -90.4657 31.6267 146.9579 -5.3833 175.223 -128.1292 52.4771 118.2163 -61.1774 -179.4153 0.5796 -0.0454 179.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1778.7309526500 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= 1.45D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.82D-07 NBFU= 639 Berny optimization. local minimum Step number 18 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00173 0.00207 0.00643 0.00651 0.00748 0.00774 0.00797 0.00975 0.01050 0.01112 0.01278 0.01367 0.01428 0.01706 0.01717 0.01863 0.02037 0.02054 0.02385 0.02491 0.02769 0.02898 0.03049 0.03050 0.03323 0.04139 0.04552 0.04679 0.04721 0.04849 0.05243 0.05537 0.05567 0.05674 0.05884 0.05931 0.06370 0.06446 0.06893 0.07083 0.07214 0.07349 0.07454 0.07503 0.07580 0.08355 0.09637 0.09844 0.10091 0.10398 0.12349 0.13527 0.14780 0.15164 0.15724 0.15957 0.15993 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16014 0.16018 0.16026 0.16034 0.16089 0.16181 0.16238 0.16268 0.18256 0.18626 0.21559 0.21884 0.22181 0.22928 0.23363 0.24057 0.24675 0.24906 0.24957 0.25045 0.25302 0.25534 0.26424 0.27768 0.29253 0.29549 0.30396 0.30951 0.31447 0.31605 0.32277 0.32504 0.32984 0.33229 0.33760 0.34317 0.34355 0.34421 0.34471 0.34477 0.34499 0.34515 0.34533 0.34542 0.34576 0.34617 0.34624 0.34660 0.34693 0.34720 0.34827 0.34844 0.34967 0.35027 0.35100 0.35158 0.35272 0.35394 0.35428 0.35466 0.35485 0.35665 0.35771 0.36334 0.37273 0.39681 0.53155 0.55591 0.59458 0.60818 0.91662 0.97489 -1.90029989e-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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0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 2.56658 2.75130 2.30429 2.32267 2.84913 2.90313 2.86523 2.86775 2.90637 2.79539 2.04794 2.78045 2.04584 2.05879 2.06851 2.06900 2.06899 2.06095 2.06784 2.53815 2.05390 2.84935 2.84643 2.88468 2.86271 2.06037 2.07236 2.06436 2.07227 2.05968 2.07176 2.07187 2.86451 2.06523 2.06153 2.55266 2.80753 2.77413 2.82942 2.06939 2.05942 2.06975 2.85566 2.07060 2.07049 2.51688 2.05633 2.05020 2.05181 2.07635 2.06066 2.09752 2.09343 2.01615 1.97265 2.15888 1.97517 2.07760 1.96163 2.02627 2.13693 2.00472 2.08225 2.03463 1.99087 1.96386 1.90683 1.92987 1.88791 1.89136 1.88180 1.91915 1.96899 1.91846 1.88772 1.88278 1.88436 2.21286 2.01870 2.05161 2.14620 1.92794 2.20903 2.10726 2.18326 1.99267 1.91790 1.92662 1.89377 1.83786 1.96235 1.92526 1.93085 1.95738 1.93148 1.89150 1.85787 1.89138 1.98632 1.92145 1.92174 1.88662 1.88570 1.85705 1.81635 1.93768 1.98375 1.90216 1.93460 1.88787 1.94673 2.10298 2.23280 1.91201 2.23737 2.13289 2.18271 2.20030 1.90018 1.92689 1.95849 1.91388 1.90101 1.86087 1.89992 2.00330 1.90167 1.92211 1.89055 1.89300 1.84653 2.20740 1.99437 2.08140 2.11105 2.13176 2.04038 -0.02492 3.11253 2.55237 -1.71127 0.40037 -2.48659 0.12035 0.05058 2.65751 -0.00700 2.53766 -2.46475 0.07991 -0.51458 1.58259 -2.63220 0.71661 2.81377 -1.40102 -3.09310 -0.99593 1.07246 -1.45581 0.65305 2.75713 -2.66909 -0.56023 1.54385 1.10956 -3.06477 -0.96069 2.32475 -0.17953 -0.12947 -2.63374 2.51921 -0.62817 -2.50333 0.63248 -0.07363 3.06218 2.31778 -0.82814 -2.75051 0.38676 -0.23114 2.90612 3.14056 -0.00224 0.00485 -3.13796 -2.11250 0.00154 2.11587 1.03019 -3.13896 -1.02464 0.01319 2.13420 -2.10684 -3.12955 -1.00853 1.03360 2.21286 0.16901 -1.96398 0.13793 -1.90592 2.24427 -1.95910 2.28024 0.14725 -2.17296 1.00531 -0.10387 3.07440 2.01746 -1.08746 3.00782 -0.13211 -1.20700 1.93626 0.86881 -2.27112 0.02045 -3.07545 3.12198 0.02608 -1.00393 -3.12811 1.04139 2.18091 0.05673 -2.05695 -3.06652 0.07338 0.03263 -3.11065 1.48139 -2.67869 -0.66063 -1.60931 0.51380 2.53185 -0.07976 3.06845 -2.20891 0.93930 2.07785 -1.05713 -3.13607 0.00564 -0.00139 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001630 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.630873e-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 1.3582 1.4559 1.2194 1.2291 1.5077 1.5363 1.5162 1.5176 1.538 1.4793 1.0837 1.4714 1.0826 1.0895 1.0946 1.0949 1.0949 1.0906 1.0943 1.3431 1.0869 1.5078 1.5063 1.5265 1.5149 1.0903 1.0966 1.0924 1.0966 1.0899 1.0963 1.0964 1.5158 1.0929 1.0909 1.3508 1.4857 1.468 1.4973 1.0951 1.0898 1.0953 1.5111 1.0957 1.0957 1.3319 1.0882 1.0849 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.9651 118.0695 120.1767 119.9451 115.5163 113.0246 123.6949 113.1697 119.0395 112.393 116.095 122.4353 114.8626 119.3025 116.5764 114.07 112.5209 109.2533 110.5734 108.1692 108.3667 107.819 109.959 112.815 109.9197 108.1582 107.8754 107.9656 126.7869 115.6635 117.5488 122.9686 110.4624 126.5685 120.7371 125.0912 114.1716 109.8877 110.386 108.5048 105.3019 112.4346 110.3105 110.6297 112.1499 110.6655 108.3747 106.4479 108.3677 113.8079 110.0911 110.1081 108.0953 108.0426 106.401 104.0692 111.0201 113.6617 108.9844 110.8458 108.1666 111.5395 120.4925 127.9288 109.55 128.1914 122.2063 125.0603 126.068 108.8716 110.4032 112.2132 109.6576 108.9196 106.6198 108.8574 114.7822 108.9575 110.1279 108.3207 108.4609 105.798 126.4749 114.2691 119.2549 120.9543 122.1411 116.9046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.4322 178.3308 146.2444 -98.0448 22.9437 -142.4691 6.8955 2.9 152.2646 -0.4059 145.3937 -141.2239 4.5758 -29.4716 90.6867 -150.8026 41.0715 161.2298 -80.2595 -177.2093 -57.051 61.4596 -83.4011 37.4272 157.9822 -152.916 -32.0877 88.4673 63.5846 -175.587 -55.032 133.2 -10.2854 -7.4153 -150.9007 144.3287 -36.0013 -143.4403 36.2298 -4.2286 175.4414 132.8042 -47.4434 -157.5894 22.1631 -13.2395 166.5129 179.9421 -0.1266 0.2776 -179.7911 -121.0388 0.0868 121.2287 59.0228 -179.8516 -58.7097 0.7461 122.271 -120.723 -179.3186 -57.7937 59.2122 126.788 9.6857 -112.5254 7.9047 -109.1977 128.5913 -112.2474 130.6502 8.4392 -124.5015 57.5997 -5.9517 176.1495 115.5923 -62.3065 172.3321 -7.572 -69.1602 110.9356 49.774 -130.1302 1.1703 -176.2124 178.8748 1.4921 -57.5212 -179.2279 59.6674 124.9568 3.2502 -117.8546 -175.696 4.207 1.873 -178.224 84.8581 -153.4962 -37.8713 -92.2267 29.419 145.0438 -4.5702 175.8092 -126.562 53.8173 119.0519 -60.5687 -179.6835 0.3235 -0.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484447767 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:-.4429,.0213,-.83;.5605,1.7764,.1403;-4.9479,-.7828,-1.4621;2.9671,.7698,-1.6464;3.1834,.3957,-.212;1.8667,.0504,-.8828;2.8316,2.2316,-1.994;3.6365,-.0307,-2.7373;4.0772,-.7029,.2056;.6293,.7281,-.4606;5.0031,-.6531,1.1697;-1.7548,.497,-.5124;5.8271,-1.861,1.5027;5.3144,.557,1.9968;-2.7223,.17,-1.6403;-2.3029,-.2242,.6938;-3.5036,-.7698,.4425;-3.8805,-.5061,-.9488;-1.5718,-.2138,1.9823;-4.408,-1.4771,1.3912;-5.3191,-.5697,2.1665;-5.3118,.7576,2.151;3.1205,1.2358,.4714;1.7321,-.9882,-1.1637;2.4536,2.8369,-1.1733;3.8097,2.6313,-2.268;2.1703,2.3704,-2.8515;4.6668,.3029,-2.8757;3.6573,-1.0995,-2.5296;3.1148,.1096,-3.6856;3.9529,-1.6435,-.3234;-1.7247,1.5707,-.3167;5.7031,-2.1409,2.5521;5.5619,-2.7233,.8913;6.8924,-1.661,1.3621;4.7547,1.4445,1.7094;5.1127,.3633,3.0532;6.3771,.8013,1.9284;-2.2808,-.5254,-2.3582;-3.0504,1.049,-2.1948;-.5856,-.6721,1.881;-2.1107,-.7437,2.7646;-1.409,.8134,2.3156;-5.0204,-2.2015,.8467;-3.8259,-2.0727,2.1003;-6.0362,-1.0835,2.7991;-6.0084,1.3219,2.7572;-4.6228,1.3327,1.5437; 0.000000 2.242495 0.000000 4.619728 6.281737 0.000000 3.585376 3.161903 8.068026 0.000000 3.697537 2.984985 8.310847 1.498109 0.000000 2.310383 2.394177 6.889830 1.520361 1.517483 0.000000 4.118604 3.149698 8.360102 1.508691 2.582656 2.631251 0.000000 4.503550 4.583486 8.711199 1.509606 2.600851 2.564758 2.513648 0.000000 4.693403 4.303382 9.178294 2.613681 1.476611 2.576515 3.873219 3.050724 0.000000 1.336255 1.210280 5.864414 2.621733 2.587616 1.472685 3.076080 3.847434 3.792107 0.000000 5.840523 5.167114 10.293974 3.755023 2.514023 3.813694 4.800646 4.185620 1.337586 4.867827 0.000000 1.431196 2.724622 3.568748 4.863843 4.948345 3.667703 5.122432 5.856183 5.997311 2.395812 7.058402 0.000000 6.949576 6.544045 11.227365 5.001736 3.875833 5.002849 6.160338 5.111359 2.466890 6.129876 1.499651 8.191814 0.000000 6.436087 5.247183 10.912103 4.339056 3.073367 4.520456 4.989466 5.056848 2.515201 5.293196 1.498452 7.501515 2.520717 0.000000 2.423718 4.065398 2.427616 5.720928 6.080106 4.652638 5.934716 6.455848 7.099463 3.596664 8.261625 1.521505 9.332464 8.829802 0.000000 2.417026 3.536644 3.457814 5.851323 5.594994 4.466200 6.294352 6.861989 6.416640 3.291995 7.333998 1.508504 8.332469 7.767278 2.404055 0.000000 3.407834 4.805369 2.390327 6.971713 6.819309 5.591965 7.421623 7.851078 7.584852 4.487790 8.538543 2.361138 9.453967 9.051716 2.414905 1.342620 0.000000 3.479894 5.110608 1.216348 7.000346 7.159240 5.774509 7.323944 7.741498 8.043436 4.701038 9.133879 2.390642 10.103623 9.713511 1.508919 2.294896 1.465335 0.000000 3.039557 3.449728 4.856570 5.893826 5.272406 4.483557 6.417282 7.031021 5.942010 3.420495 6.639470 2.600469 7.595223 6.929204 3.820244 1.481484 2.532241 3.742590 0.000000 4.785558 6.069304 2.985800 8.286683 7.981694 6.846706 8.810630 9.157081 8.602596 5.802309 9.449726 3.815827 10.242952 9.951371 3.839917 2.547105 1.489409 2.587818 3.160638 0.000000 5.753773 6.646744 3.653776 9.219231 8.881514 7.830641 9.570344 10.224537 9.599661 6.630920 10.370529 4.584616 11.240368 10.694345 4.667171 3.374258 2.511603 3.431996 3.768655 1.501472 0.000000 5.756248 6.289986 3.944560 9.108248 8.825065 7.825242 9.255707 10.226842 9.698984 6.489756 10.456996 4.451239 11.460869 10.629143 4.628643 3.484309 2.919072 3.640559 3.867707 2.527373 1.327390 0.000000 3.983231 2.637326 8.538897 2.173887 1.084778 2.193355 2.674585 3.487987 2.178268 2.707848 2.756791 5.028129 4.240266 2.756931 6.303394 5.620861 6.921144 7.352888 5.138267 8.055102 8.795436 8.611167 0.000000 2.420946 3.273632 6.689867 2.202064 2.219759 1.084399 3.502293 2.649526 2.730556 2.157902 4.031902 3.845591 4.963879 5.020847 4.627116 4.507266 5.480940 5.637399 4.627445 6.668448 7.809291 7.978159 3.089924 0.000000 4.054078 2.536590 8.244354 2.181852 2.723285 2.862411 1.087566 3.473965 4.131376 2.878082 4.916276 4.860357 6.372754 4.840573 5.841264 5.956624 7.149008 7.165716 5.955591 8.501195 9.120025 8.699183 2.390251 3.892650 0.000000 5.192721 4.133774 9.434079 2.135743 3.101185 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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:.4486,-.9731,-.2876;-.5518,-.5541,1.7018;4.9404,-1.478,-1.2903;-3.0894,-1.6754,.1665;-3.1483,-.1706,.2382;-1.8736,-.8528,-.2865;-3.0363,-2.4502,1.4687;-3.8248,-2.416,-.9352;-3.9478,.6643,-.6848;-.6359,-.7724,.5051;-4.5983,1.8,-.383;1.7773,-.8964,.3026;-5.3758,2.5462,-1.4376;-4.6346,2.4413,.9794;2.7109,-1.8862,-.3895;2.3867,.4681,.055;3.5857,.3717,-.5598;3.8952,-1.0406,-.8139;1.6937,1.6984,.517;4.5391,1.4726,-.9073;5.4757,1.875,.2082;5.4665,1.4102,1.4563;-3.0268,.2134,1.2443;-1.7155,-.8259,-1.3572;-2.5494,-1.8914,2.2672;-4.0557,-2.6865,1.7899;-2.5004,-3.3952,1.3326;-4.874,-2.5562,-.6555;-3.795,-1.8908,-1.8906;-3.3807,-3.4055,-1.0801;-4.001,.3121,-1.7117;1.6917,-1.0841,1.3732;-4.9922,3.5674,-1.5502;-5.3294,2.0517,-2.4106;-6.4292,2.6405,-1.1477;-4.0612,1.9034,1.7343;-4.2479,3.4656,.9239;-5.6699,2.5199,1.3315;2.2408,-2.3118,-1.2796;3.0309,-2.7083,.2522;.6894,1.7562,.0842;2.243,2.603,.2571;1.5647,1.6625,1.604;5.1418,1.163,-1.7683;3.9866,2.3607,-1.2338;6.212,2.6247,-.0746;6.1813,1.7673,2.1901;4.7523,.6631,1.7892; 0.4853551 0.1189918 0.1063884 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= 652 652 652 652 652 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.09D-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= 655 655 655 655 655 MxSgAt= 48 MxSgA2= 48. 1 -2.18112134e+00 1.05357919e+00 -2.30180837e-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 -0.001241442 -0.010318729 -0.007150276 -0.000798907 0.014204102 0.007521693 -0.016039843 -0.003929054 -0.008863909 0.002737719 0.003143529 -0.005577048 0.005612972 0.001167826 0.007039799 -0.007481585 -0.005215237 0.000489670 -0.000372056 0.004260067 -0.000268507 0.001399253 -0.003183597 -0.003079005 -0.001769196 -0.001749326 -0.001448542 0.011359847 -0.004994913 -0.002650418 0.000957952 -0.000238297 0.000804305 -0.008540996 0.004521925 0.001770121 0.001550986 -0.003126280 0.000339986 -0.000078200 0.003426092 0.001359335 0.000359336 0.002356791 -0.005329225 0.003585050 0.001869546 0.003940177 -0.002736648 -0.002835995 -0.001874631 0.011410549 0.001861060 0.007067352 0.000887386 -0.000900738 0.003206354 -0.000077504 -0.003555904 0.000756191 -0.002191594 -0.001606479 0.002021861 -0.000567377 0.004590217 0.000420401 -0.001166252 -0.000287751 -0.000732401 -0.001190084 0.000990472 0.000438682 -0.001620462 -0.000429840 0.002024959 0.002256642 0.000231692 -0.000625549 -0.001524777 -0.000215097 -0.001747669 0.001999917 0.001082535 0.000130238 0.000003205 -0.001133367 0.000838440 -0.001379862 0.000746066 -0.001643942 -0.000153617 -0.000302393 -0.000748214 0.002308573 -0.000510563 0.000120544 -0.000367008 -0.000174098 0.002477691 -0.000671042 -0.001333396 -0.001290331 0.002293903 0.000970188 -0.000235761 -0.001117354 0.001114242 -0.000795312 -0.000338842 -0.001072184 0.002428553 0.002537536 0.000062764 -0.000369953 0.000758014 -0.000785905 0.000624466 -0.001120068 0.000524576 -0.000379181 0.002131085 -0.000117443 -0.001693322 -0.001198233 -0.000906755 0.000800755 0.000521941 0.002194636 -0.000384775 -0.000826190 -0.000155632 -0.001730538 0.001144825 -0.000309268 0.000964674 -0.001139303 -0.001123295 0.001001663 -0.001312752 0.001041194 0.001052693 0.001204502 0.000152018 -0.001022096 0.016039843 0.003489057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639112073760 -965.639112877906 -0.000000804146 -965.639112883229 -0.000000005323 -965.639112888354 -0.000000005125 -965.639112888715 -0.000000000361 -965.639112888658 0.000000000057 -965.639112888584 0.000000000073 -965.639112888530 0.000000000055 -965.639112889 8 9.613162881142e+02 -5.793656550275e+03 2.093462739067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT124956.700S Wed Oct 9 23:19:06 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.166720 -0.355792 -0.452041 0.375886 0.602631 -0.019510 -0.590552 -0.611266 -0.207398 -0.496899 0.112980 -0.748889 -0.644099 -0.780445 -0.420634 0.706162 1.177106 -0.296375 -0.637017 -0.911003 0.035474 -0.509121 0.167719 0.186571 0.158375 0.160360 0.158451 0.157347 0.151430 0.160746 0.140695 0.234969 0.156884 0.149415 0.159841 0.149418 0.164824 0.161961 0.232396 0.222397 0.194140 0.176643 0.200171 0.186877 0.193233 0.164280 0.158614 0.156323 -0.00000 -19.17640 -19.12159 -19.12110 -10.31409 -10.26719 -10.24368 -10.20847 -10.19881 -10.18741 -10.18618 -10.18475 -10.17840 -10.17840 -10.17797 -10.17610 -10.16837 -10.16111 -10.15946 -10.15650 -10.15563 -10.15507 -10.15482 -1.11397 -1.04990 -1.03048 -0.88506 -0.87302 -0.80674 -0.80310 -0.76282 -0.74603 -0.73301 -0.70997 -0.69019 -0.68631 -0.68062 -0.67224 -0.63141 -0.58009 -0.56782 -0.56160 -0.55522 -0.53564 -0.51645 -0.50100 -0.49204 -0.48058 -0.47552 -0.46936 -0.46461 -0.45351 -0.45204 -0.44140 -0.43014 -0.42780 -0.42357 -0.42107 -0.41514 -0.40700 -0.39846 -0.39719 -0.39164 -0.38915 -0.38246 -0.38076 -0.37850 -0.37683 -0.37287 -0.36690 -0.36275 -0.35760 -0.35139 -0.34933 -0.32718 -0.32015 -0.31431 -0.29696 -0.28184 -0.27185 -0.26807 -0.26211 -0.22739 -0.06245 -0.01796 0.00089 0.00387 0.01139 0.01564 0.01833 0.02250 0.02469 0.03008 0.03167 0.03542 0.04237 0.04351 0.04785 0.05105 0.05283 0.05701 0.05867 0.06065 0.06516 0.06790 0.07099 0.07282 0.07428 0.07933 0.08175 0.08503 0.08850 0.09313 0.09451 0.09743 0.09947 0.10589 0.10622 0.10875 0.11143 0.11715 0.11939 0.12573 0.12815 0.12893 0.13192 0.13409 0.13663 0.13926 0.14303 0.14414 0.14639 0.15041 0.15294 0.15565 0.15858 0.16049 0.16529 0.16970 0.17221 0.17606 0.17735 0.18246 0.18332 0.18763 0.19128 0.19546 0.19697 0.19741 0.19850 0.20183 0.20517 0.20668 0.20855 0.21223 0.21407 0.21644 0.21874 0.22224 0.22635 0.22852 0.22888 0.23283 0.23455 0.23760 0.23993 0.24364 0.24510 0.24750 0.24905 0.25064 0.25289 0.25474 0.25963 0.26022 0.26417 0.26569 0.26904 0.27369 0.27622 0.28199 0.28462 0.28529 0.28695 0.28848 0.29341 0.29701 0.29743 0.29946 0.30470 0.30737 0.31160 0.31401 0.31952 0.32190 0.32907 0.33063 0.33324 0.33686 0.34674 0.35320 0.35621 0.35933 0.36093 0.36293 0.37415 0.37533 0.37869 0.38514 0.39065 0.39412 0.40052 0.40234 0.40880 0.41598 0.42753 0.43078 0.43443 0.44185 0.44332 0.45242 0.45620 0.46138 0.46270 0.47336 0.47915 0.48683 0.48945 0.49798 0.50896 0.51246 0.52220 0.52509 0.52800 0.53522 0.54574 0.55156 0.55821 0.56215 0.56679 0.56942 0.57473 0.58203 0.58665 0.58845 0.59718 0.60355 0.61289 0.61533 0.61994 0.62406 0.62516 0.62938 0.63576 0.63958 0.64183 0.65166 0.65744 0.65782 0.66211 0.66813 0.67037 0.67130 0.67498 0.67682 0.68528 0.68700 0.68983 0.69540 0.69824 0.70346 0.70486 0.70849 0.71325 0.72207 0.72458 0.72610 0.73417 0.73718 0.73842 0.74339 0.74437 0.74757 0.75393 0.75858 0.76405 0.77218 0.77792 0.78158 0.78471 0.78920 0.79195 0.79533 0.80609 0.81634 0.82219 0.83107 0.83591 0.84368 0.84792 0.85497 0.85865 0.87948 0.88706 0.89644 0.90834 0.91337 0.92232 0.93043 0.93594 0.94285 0.95150 0.96008 0.98605 0.99726 1.00792 1.01019 1.01843 1.03080 1.04438 1.05757 1.07023 1.08517 1.09109 1.09533 1.10681 1.11311 1.11775 1.12945 1.14501 1.15081 1.15650 1.16815 1.18238 1.18346 1.20141 1.21824 1.22007 1.23124 1.24428 1.27073 1.27900 1.28664 1.29526 1.30998 1.32168 1.32987 1.35535 1.36218 1.36505 1.37914 1.38101 1.40568 1.40874 1.41113 1.42371 1.43521 1.43886 1.44714 1.45520 1.46343 1.46589 1.46984 1.47253 1.47651 1.48057 1.49764 1.50343 1.50610 1.51264 1.51543 1.52003 1.52791 1.53963 1.55211 1.55848 1.55912 1.56932 1.57421 1.58702 1.58944 1.59517 1.60399 1.60910 1.61192 1.61546 1.62278 1.63212 1.63442 1.64238 1.64755 1.65673 1.66246 1.66809 1.66952 1.67839 1.68950 1.68981 1.69730 1.69982 1.71084 1.71177 1.71400 1.72092 1.72590 1.73161 1.73469 1.74326 1.75514 1.75766 1.76495 1.77112 1.78372 1.78936 1.80050 1.81222 1.82064 1.82929 1.83589 1.84386 1.85302 1.85897 1.86837 1.87802 1.88286 1.89787 1.90086 1.90575 1.91832 1.92417 1.93428 1.95120 1.96170 1.96702 1.97504 1.98086 1.99936 2.01172 2.01591 2.03368 2.04380 2.04720 2.06219 2.06515 2.07420 2.09275 2.09936 2.10399 2.11395 2.12406 2.13045 2.14153 2.14514 2.15775 2.16771 2.18036 2.18288 2.18972 2.19470 2.20960 2.21902 2.23143 2.23685 2.24798 2.26802 2.28824 2.30284 2.31526 2.32331 2.33184 2.34778 2.36878 2.38151 2.38932 2.40244 2.42110 2.43168 2.44477 2.45432 2.45859 2.47693 2.47747 2.48285 2.49019 2.50108 2.51093 2.51975 2.52407 2.53454 2.54391 2.54589 2.55056 2.55246 2.55921 2.56610 2.56852 2.57169 2.58852 2.59075 2.60158 2.61118 2.61652 2.62543 2.63452 2.63773 2.64592 2.65971 2.66709 2.67069 2.68028 2.69068 2.69391 2.70197 2.73011 2.73412 2.73995 2.74495 2.75451 2.75947 2.76065 2.77918 2.78668 2.79669 2.81186 2.82814 2.83724 2.84573 2.85703 2.86352 2.87446 2.87675 2.88588 2.88841 2.89254 2.90605 2.91560 2.92289 2.93685 2.94812 2.95082 2.96513 2.97450 2.98909 2.99542 3.01063 3.05018 3.05565 3.07460 3.08574 3.09115 3.10957 3.11196 3.13014 3.14926 3.16148 3.16573 3.19194 3.20483 3.21373 3.23213 3.23468 3.24856 3.26682 3.28265 3.31084 3.33952 3.35701 3.36136 3.37337 3.45878 3.50388 3.52920 3.54861 3.58141 3.61629 3.65470 3.66372 3.68280 3.70285 3.76321 3.76931 3.78002 3.80235 3.81520 3.82004 3.83223 3.83637 3.84263 3.84618 3.85468 3.85846 3.86863 3.89273 3.92747 3.99188 4.05193 4.09853 4.15193 4.17101 4.21137 4.26587 4.28125 4.30315 4.31338 4.40865 4.45058 4.53683 4.57345 4.59678 5.07178 5.10075 5.13427 5.21213 5.29609 5.38723 5.65813 5.73441 5.90529 23.65087 23.69935 23.77766 23.80950 23.83033 23.85755 23.88425 23.89000 23.90763 23.94233 23.95199 23.97600 23.99503 23.99828 23.99987 24.02669 24.19828 24.24759 24.27278 49.92755 50.01619 50.02348 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 0.137131 -0.344874 -0.456680 0.348969 0.635351 0.055960 -0.583016 -0.592563 -0.330001 -0.583585 0.207961 -0.708547 -0.646178 -0.792281 -0.427735 0.674696 1.198840 -0.286464 -0.626690 -0.940034 0.037445 -0.514648 0.167019 0.187528 0.156336 0.161994 0.159484 0.160944 0.153934 0.163072 0.139654 0.235395 0.158641 0.151120 0.160399 0.153508 0.163432 0.165609 0.231904 0.224507 0.197111 0.178730 0.203212 0.187108 0.194080 0.165592 0.160168 0.156459 -0.00000 -2.28409252e+00 1.09581498e+00 -7.66366899e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8056 2.7853 -0.1948 6.4421 -155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866 -15.2575 13.8667 1.3907 15.7609 13.2255 -4.2866 -242.1328 -2.0582 -9.2104 -17.8521 110.9723 57.3930 -8.9044 4.5659 3.5321 -33.1657 -12165.4149 -2306.5802 -935.3576 493.7395 286.3626 9.6582 -29.4440 36.4741 6.8846 -2179.4677 -2020.7629 -562.8645 -145.6110 6.6110 30.3133 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6391129 1.861E-9 3.451E-6 -13.0119416,3.2413861,9.7705555,-6.8588614,-12.2197343,-5.3064458 C01 [X(C19H26O3)] 2.3750461 -0.3131002 0.8275786 0.000011165 0.000004770 0.000008136 0.000000688 0.000003597 0.000004297 -0.000004113 -0.000001331 -0.000000796 0.000005148 -0.000013820 -0.000009135 0.000001979 0.000005065 0.000004180 -0.000003834 0.000008962 0.000004140 -0.000002041 0.000002713 0.000003749 -0.000003062 0.000003828 0.000000859 -0.000001639 -0.000001388 -0.000002568 -0.000010116 -0.000013715 -0.000012226 0.000000752 -0.000002453 -0.000002251 -0.000004299 0.000002549 -0.000002068 0.000000399 0.000000144 -0.000000564 0.000000089 0.000001258 0.000001051 -0.000000126 -0.000001372 -0.000001335 0.000000190 -0.000002620 0.000004746 -0.000005662 0.000000591 -0.000009119 0.000007615 0.000002317 0.000010630 0.000000647 0.000001116 -0.000000035 0.000003041 -0.000003241 0.000001732 -0.000000686 0.000003034 0.000001602 0.000000609 0.000000399 0.000001512 0.000000238 0.000000277 -0.000002790 0.000001144 -0.000001146 0.000000142 -0.000000204 -0.000000674 -0.000001690 -0.000001016 -0.000000135 -0.000000684 0.000000094 -0.000000002 -0.000000600 -0.000001545 0.000000169 -0.000001819 -0.000000232 0.000000497 -0.000000896 -0.000000962 -0.000000723 -0.000000409 0.000000390 0.000000589 -0.000001182 0.000000543 -0.000000649 0.000001681 0.000000548 0.000000247 -0.000001997 0.000000124 0.000000467 -0.000001158 -0.000000432 -0.000000349 -0.000001668 0.000000247 -0.000000558 -0.000000596 0.000001424 0.000000410 -0.000002057 0.000000236 -0.000000349 -0.000001962 -0.000000893 0.000000868 0.000001088 -0.000000939 0.000000343 0.000002335 -0.000000106 -0.000000004 -0.000000213 0.000001305 0.000000548 0.000000347 0.000000656 -0.000000629 0.000000095 0.000000608 0.000000135 0.000002180 -0.000000186 0.000001634 0.000000976 0.000001109 -0.000000153 0.000001241 0.000000956 -0.000000665 0.000001552 0.000000148 -0.000000552 0.000001548 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:-.4308,.0214,-.9475;.5766,1.8284,-.0235;-4.9361,-.962,-1.3631;3.0222,.8105,-1.7661;3.2166,.4241,-.3218;1.8924,.0801,-1.0244;2.8814,2.2833,-2.0979;3.702,.0166,-2.8664;4.1011,-.6756,.1216;.6566,.759,-.6038;4.848,-.7069,1.2374;-1.7549,.506,-.5846;5.7042,-1.9059,1.5582;4.9241,.3967,2.2597;-2.7651,.1099,-1.6582;-2.2344,-.1689,.684;-3.4288,-.7734,.5032;-3.862,-.5989,-.8886;-1.4387,-.0747,1.9351;-4.2734,-1.4773,1.5195;-5.1846,-.5757,2.3198;-5.2344,.7539,2.2603;3.117,1.2603,.3604;1.7519,-.9536,-1.3136;2.4367,2.8539,-1.2834;3.8707,2.7022,-2.3077;2.2637,2.419,-2.9917;4.7303,.368,-3.0001;3.733,-1.0535,-2.6583;3.1718,.1613,-3.8126;4.1358,-1.544,-.5312;-1.7011,1.5856,-.4418;5.4165,-2.3388,2.5239;5.6262,-2.6837,.7952;6.7578,-1.6158,1.6495;4.2941,1.2553,2.0279;4.6328,.017,3.2461;5.9574,.75,2.3568;-2.3237,-.589,-2.3731;-3.1672,.9575,-2.2151;-.4276,-.4635,1.7747;-1.9001,-.6191,2.7588;-1.3282,.9762,2.2233;-4.8902,-2.2273,1.0119;-3.6383,-2.0354,2.2163;-5.8458,-1.1025,3.005;-5.9236,1.315,2.8826;-4.5956,1.3267,1.5948; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Bioallethrin_S CONF138 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:-.4308,.0214,-.9475;.5766,1.8284,-.0235;-4.9361,-.962,-1.3631;3.0222,.8105,-1.7661;3.2166,.4241,-.3218;1.8924,.0801,-1.0244;2.8814,2.2833,-2.0979;3.702,.0166,-2.8664;4.101,-.6756,.1216;.6566,.759,-.6038;4.848,-.7069,1.2374;-1.7549,.506,-.5846;5.7042,-1.9059,1.5582;4.9241,.3967,2.2597;-2.7651,.1099,-1.6582;-2.2344,-.1689,.684;-3.4288,-.7734,.5032;-3.862,-.5989,-.8886;-1.4387,-.0747,1.9351;-4.2734,-1.4773,1.5195;-5.1846,-.5757,2.3198;-5.2344,.7539,2.2603;3.117,1.2603,.3604;1.7519,-.9536,-1.3136;2.4367,2.8539,-1.2834;3.8707,2.7022,-2.3077;2.2637,2.419,-2.9917;4.7303,.368,-3.0001;3.733,-1.0535,-2.6583;3.1718,.1613,-3.8126;4.1358,-1.544,-.5312;-1.7011,1.5856,-.4418;5.4165,-2.3388,2.5239;5.6262,-2.6837,.7952;6.7578,-1.6158,1.6495;4.2941,1.2553,2.0279;4.6328,.017,3.2461;5.9574,.75,2.3568;-2.3237,-.589,-2.3731;-3.1672,.9575,-2.2151;-.4276,-.4635,1.7747;-1.9001,-.6191,2.7588;-1.3282,.9762,2.2233;-4.8902,-2.2273,1.0119;-3.6383,-2.0354,2.2163;-5.8458,-1.1025,3.005;-5.9236,1.315,2.8826;-4.5956,1.3267,1.5948; Optimization Bioallethrin_S CONF138 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 1.3582 1.4559 1.2194 1.2291 1.5077 1.5363 1.5162 1.5176 1.538 1.4793 1.0837 1.4714 1.0826 1.0895 1.0946 1.0949 1.0949 1.0906 1.0943 1.3431 1.0869 1.5078 1.5063 1.5265 1.5149 1.0903 1.0966 1.0924 1.0966 1.0899 1.0963 1.0964 1.5158 1.0929 1.0909 1.3508 1.4857 1.468 1.4973 1.0951 1.0898 1.0953 1.5111 1.0957 1.0957 1.3319 1.0882 1.0849 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.9651 118.0695 120.1767 119.9451 115.5163 113.0246 123.6949 113.1697 119.0395 112.393 116.095 122.4353 114.8626 119.3025 116.5764 114.07 112.5209 109.2533 110.5734 108.1692 108.3667 107.819 109.959 112.815 109.9197 108.1582 107.8754 107.9656 126.7869 115.6635 117.5488 122.9686 110.4624 126.5685 120.7371 125.0912 114.1716 109.8877 110.386 108.5048 105.3019 112.4346 110.3105 110.6297 112.1499 110.6655 108.3747 106.4479 108.3677 113.8079 110.0911 110.1081 108.0953 108.0426 106.401 104.0692 111.0201 113.6617 108.9844 110.8458 108.1666 111.5395 120.4925 127.9288 109.55 128.1914 122.2063 125.0603 126.068 108.8716 110.4032 112.2132 109.6576 108.9196 106.6198 108.8574 114.7822 108.9575 110.1279 108.3207 108.4609 105.798 126.4749 114.2691 119.2549 120.9543 122.1411 116.9046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.4322 178.3308 146.2444 -98.0448 22.9437 -142.4691 6.8955 2.9 152.2646 -0.4059 145.3937 -141.2239 4.5758 -29.4716 90.6867 -150.8026 41.0715 161.2298 -80.2595 -177.2093 -57.051 61.4596 -83.4011 37.4272 157.9822 -152.916 -32.0877 88.4673 63.5846 -175.587 -55.032 133.2 -10.2854 -7.4153 -150.9007 144.3287 -36.0013 -143.4403 36.2298 -4.2286 175.4414 132.8042 -47.4434 -157.5894 22.1631 -13.2395 166.5129 179.9421 -0.1266 0.2776 -179.7911 -121.0388 0.0868 121.2287 59.0228 -179.8516 -58.7097 0.7461 122.271 -120.723 -179.3186 -57.7937 59.2122 126.788 9.6857 -112.5254 7.9047 -109.1977 128.5913 -112.2474 130.6502 8.4392 -124.5015 57.5997 -5.9517 176.1495 115.5923 -62.3065 172.3321 -7.572 -69.1602 110.9356 49.774 -130.1302 1.1703 -176.2124 178.8748 1.4921 -57.5212 -179.2279 59.6674 124.9568 3.2502 -117.8546 -175.696 4.207 1.873 -178.224 84.8581 -153.4962 -37.8713 -92.2267 29.419 145.0438 -4.5702 175.8092 -126.562 53.8173 119.0519 -60.5687 -179.6835 0.3235 -0.0799 179.9271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00116 0.00131 0.00160 0.00180 0.00187 0.00215 0.00221 0.00263 0.00293 0.00659 0.00800 0.01269 0.01372 0.01480 0.01513 0.01852 0.01889 0.01906 0.01960 0.02135 0.02442 0.02460 0.02800 0.02967 0.03161 0.03504 0.03704 0.03865 0.03977 0.04354 0.04408 0.04532 0.04554 0.04593 0.04651 0.04836 0.05278 0.05391 0.05425 0.05539 0.05567 0.05759 0.05877 0.06154 0.06276 0.06425 0.06664 0.06690 0.08475 0.08839 0.09695 0.10272 0.11096 0.11876 0.11945 0.12049 0.12148 0.12207 0.12228 0.12420 0.13108 0.13201 0.13265 0.13640 0.13867 0.13956 0.14059 0.14253 0.14381 0.14653 0.14759 0.15187 0.15597 0.15984 0.17051 0.17060 0.17793 0.18212 0.18686 0.18933 0.19572 0.20429 0.20522 0.21188 0.22074 0.22397 0.23102 0.23168 0.23608 0.25507 0.25957 0.27096 0.27748 0.28445 0.29912 0.30995 0.31572 0.31746 0.31843 0.31968 0.32315 0.32397 0.32425 0.32450 0.32695 0.32800 0.32825 0.32917 0.32995 0.33237 0.33391 0.33558 0.33583 0.33728 0.33948 0.34048 0.34271 0.34284 0.34442 0.34513 0.34717 0.34766 0.34814 0.34880 0.35120 0.35177 0.35580 0.35720 0.36091 0.38479 0.38963 0.44893 0.53488 0.61345 0.61854 0.73203 0.77933 Angle between quadratic step and forces= 74.70 degrees. 1 2 0.00053172 0.00000014 0.00000006 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 2.56661 2.75131 2.30428 2.32267 2.84911 2.90314 2.86522 2.86777 2.90637 2.79540 2.04794 2.78046 2.04583 2.05879 2.06851 2.06901 2.06899 2.06096 2.06784 2.53815 2.05390 2.84935 2.84642 2.88468 2.86270 2.06037 2.07236 2.06436 2.07227 2.05969 2.07177 2.07187 2.86452 2.06523 2.06153 2.55267 2.80753 2.77415 2.82943 2.06939 2.05942 2.06976 2.85565 2.07060 2.07049 2.51688 2.05633 2.05020 2.05181 2.07633 2.06070 2.09748 2.09344 2.01614 1.97265 2.15888 1.97518 2.07763 1.96163 2.02624 2.13690 2.00473 2.08222 2.03464 1.99090 1.96386 1.90683 1.92987 1.88791 1.89136 1.88180 1.91915 1.96899 1.91846 1.88772 1.88278 1.88436 2.21285 2.01871 2.05161 2.14621 1.92793 2.20904 2.10726 2.18325 1.99267 1.91790 1.92660 1.89377 1.83787 1.96235 1.92528 1.93085 1.95738 1.93148 1.89150 1.85787 1.89137 1.98632 1.92145 1.92175 1.88662 1.88570 1.85705 1.81635 1.93767 1.98377 1.90214 1.93462 1.88786 1.94673 2.10299 2.23278 1.91201 2.23736 2.13290 2.18271 2.20030 1.90017 1.92690 1.95849 1.91389 1.90101 1.86087 1.89992 2.00333 1.90167 1.92209 1.89055 1.89300 1.84652 2.20740 1.99437 2.08139 2.11105 2.13176 2.04037 -0.02500 3.11246 2.55245 -1.71121 0.40044 -2.48656 0.12035 0.05062 2.65752 -0.00709 2.53760 -2.46482 0.07986 -0.51438 1.58278 -2.63200 0.71683 2.81399 -1.40079 -3.09289 -0.99573 1.07267 -1.45562 0.65323 2.75731 -2.66889 -0.56004 1.54405 1.10976 -3.06457 -0.96049 2.32478 -0.17951 -0.12942 -2.63371 2.51901 -0.62834 -2.50350 0.63233 -0.07380 3.06203 2.31787 -0.82804 -2.75045 0.38682 -0.23107 2.90620 3.14058 -0.00221 0.00484 -3.13795 -2.11253 0.00151 2.11584 1.03014 -3.13900 -1.02468 0.01302 2.13403 -2.10701 -3.12970 -1.00869 1.03345 2.21287 0.16905 -1.96394 0.13796 -1.90586 2.24434 -1.95909 2.28028 0.14729 -2.17296 1.00530 -0.10388 3.07439 2.01747 -1.08745 3.00776 -0.13216 -1.20707 1.93619 0.86872 -2.27120 0.02043 -3.07549 3.12195 0.02604 -1.00393 -3.12812 1.04139 2.18091 0.05673 -2.05695 -3.06647 0.07343 0.03269 -3.11060 1.48105 -2.67901 -0.66098 -1.60966 0.51346 2.53149 -0.07976 3.06845 -2.20892 0.93929 2.07785 -1.05712 -3.13607 0.00565 -0.00139 3.14032 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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1.48169 -2.67840 -0.66033 -1.60897 0.51412 2.53219 -0.07983 3.06838 -2.20897 0.93924 2.07779 -1.05719 -3.13606 0.00565 -0.00139 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.002954 0.000532 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.098672e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.2703636007 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 -0.0482624089 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.265841 0.000000 4.629997 6.322185 0.000000 3.635436 3.170814 8.163238 0.000000 3.722578 3.005136 8.334979 1.507685 0.000000 2.325256 2.406156 6.915845 1.536276 1.537984 0.000000 4.172608 3.134100 8.496168 1.516209 2.592932 2.642818 0.000000 4.556584 4.597073 8.822361 1.517557 2.622271 2.582962 2.530174 0.000000 4.708134 4.325844 9.162720 2.633609 1.479262 2.600446 3.894691 3.092897 0.000000 1.358193 1.219372 5.900523 2.636239 2.597176 1.471356 3.083133 3.865855 3.801093 0.000000 5.759361 5.124709 10.126969 3.828487 2.524247 3.804004 4.892136 4.321741 1.343131 4.806935 0.000000 1.455933 2.738484 3.589005 4.930472 4.979128 3.698326 5.190794 5.934983 6.015545 2.424806 6.956215 0.000000 6.901541 6.537496 11.074273 5.061951 3.892497 5.014339 6.235751 5.223180 2.479447 6.103588 1.507814 8.126893 0.000000 6.253183 5.115050 10.592127 4.471694 3.095263 4.480672 5.169238 5.283434 2.529607 5.151941 1.506261 7.260214 2.530271 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0.4853551 0.1189918 0.1063884 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.09D-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= 655 655 655 655 655 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639112888660 -965.639112889 1 9.613162887353e+02 -5.793656548533e+03 2.093462736703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. 14921 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 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= 2.37D+02 5.97D+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= 3.19D+01 1.31D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.81D-01 7.13D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 9.01D-04 2.51D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.21D-06 9.93D-05. 110 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 3.73D-09 3.12D-06. 32 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.20D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.73D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 865 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.39 Bohr**3. 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1.16815 1.18238 1.18346 1.20141 1.21824 1.22007 1.23124 1.24428 1.27073 1.27900 1.28664 1.29526 1.30998 1.32168 1.32987 1.35535 1.36218 1.36505 1.37914 1.38101 1.40568 1.40874 1.41113 1.42371 1.43521 1.43886 1.44714 1.45520 1.46343 1.46589 1.46984 1.47253 1.47651 1.48057 1.49764 1.50343 1.50610 1.51264 1.51543 1.52003 1.52791 1.53963 1.55211 1.55848 1.55912 1.56932 1.57421 1.58702 1.58944 1.59517 1.60399 1.60910 1.61192 1.61546 1.62278 1.63212 1.63442 1.64238 1.64755 1.65673 1.66246 1.66809 1.66952 1.67839 1.68950 1.68981 1.69730 1.69982 1.71084 1.71177 1.71400 1.72092 1.72590 1.73161 1.73469 1.74326 1.75514 1.75766 1.76495 1.77112 1.78372 1.78936 1.80050 1.81222 1.82064 1.82929 1.83589 1.84386 1.85302 1.85897 1.86837 1.87802 1.88286 1.89787 1.90086 1.90575 1.91832 1.92417 1.93428 1.95120 1.96170 1.96702 1.97504 1.98086 1.99936 2.01172 2.01591 2.03368 2.04380 2.04720 2.06219 2.06515 2.07420 2.09275 2.09936 2.10399 2.11395 2.12406 2.13045 2.14153 2.14514 2.15775 2.16771 2.18036 2.18288 2.18972 2.19470 2.20960 2.21902 2.23143 2.23685 2.24798 2.26802 2.28824 2.30284 2.31526 2.32331 2.33184 2.34778 2.36878 2.38151 2.38932 2.40244 2.42110 2.43168 2.44477 2.45432 2.45859 2.47693 2.47747 2.48285 2.49019 2.50108 2.51093 2.51975 2.52407 2.53454 2.54391 2.54589 2.55056 2.55246 2.55921 2.56610 2.56852 2.57169 2.58852 2.59075 2.60158 2.61118 2.61652 2.62543 2.63452 2.63773 2.64592 2.65971 2.66709 2.67069 2.68028 2.69068 2.69391 2.70197 2.73011 2.73412 2.73995 2.74495 2.75451 2.75947 2.76065 2.77918 2.78668 2.79669 2.81186 2.82814 2.83724 2.84573 2.85703 2.86352 2.87446 2.87675 2.88588 2.88841 2.89254 2.90605 2.91560 2.92289 2.93685 2.94812 2.95082 2.96513 2.97450 2.98909 2.99542 3.01063 3.05018 3.05565 3.07460 3.08574 3.09115 3.10957 3.11196 3.13014 3.14926 3.16148 3.16573 3.19194 3.20483 3.21373 3.23213 3.23468 3.24856 3.26682 3.28265 3.31084 3.33952 3.35701 3.36136 3.37337 3.45878 3.50388 3.52920 3.54861 3.58141 3.61629 3.65470 3.66372 3.68280 3.70285 3.76321 3.76931 3.78002 3.80235 3.81520 3.82004 3.83223 3.83637 3.84263 3.84618 3.85468 3.85846 3.86863 3.89273 3.92747 3.99188 4.05193 4.09853 4.15193 4.17101 4.21137 4.26587 4.28125 4.30315 4.31338 4.40865 4.45058 4.53683 4.57345 4.59678 5.07178 5.10075 5.13427 5.21213 5.29609 5.38723 5.65813 5.73441 5.90529 23.65087 23.69935 23.77766 23.80950 23.83033 23.85755 23.88425 23.89000 23.90763 23.94233 23.95199 23.97600 23.99503 23.99828 23.99987 24.02669 24.19828 24.24759 24.27278 49.92755 50.01619 50.02348 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 0.137131 -0.344874 -0.456680 0.348969 0.635351 0.055960 -0.583016 -0.592563 -0.330001 -0.583585 0.207960 -0.708547 -0.646178 -0.792281 -0.427735 0.674696 1.198840 -0.286464 -0.626690 -0.940034 0.037445 -0.514648 0.167019 0.187528 0.156336 0.161994 0.159484 0.160944 0.153934 0.163072 0.139654 0.235395 0.158641 0.151120 0.160399 0.153508 0.163432 0.165609 0.231904 0.224507 0.197111 0.178730 0.203212 0.187108 0.194080 0.165592 0.160168 0.156459 -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 0.137131 -0.344874 -0.456680 0.348969 0.802370 0.243488 -0.105202 -0.114612 -0.190347 -0.583585 0.207960 -0.473152 -0.176018 -0.309733 0.028676 0.674696 1.198840 -0.286464 -0.047636 -0.558846 0.203037 -0.198021 0.00000 -2.28409211e+00 1.09581460e+00 -7.66367749e-02 3.80384261e+02 -3.45513170e+01 3.41091572e+02 -2.25070890e+01 9.02370167e+00 3.11694453e+02 -5.7978 -3.1673 -0.0003 0.0003 0.0009 6.5536 14.9635 18.6538 23.8715 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 14.8887 18.3305 23.8355 31.8702 42.0008 64.8376 78.1357 90.6337 101.9767 112.9589 125.2572 137.9565 141.1014 154.1909 174.3605 182.8028 189.7756 214.1957 229.4729 248.9537 283.1149 290.9004 299.1522 305.4017 312.5946 341.1255 358.9963 378.9204 399.9169 440.7148 443.0400 474.2193 491.5509 512.6012 535.9161 545.9588 554.3515 592.9187 607.2231 635.2980 654.2004 680.7130 741.6305 771.2814 790.5528 831.5837 837.1820 858.2869 881.4627 893.8777 916.2168 918.9633 942.8634 958.3883 968.7811 975.9900 981.1086 990.0234 1004.4684 1011.4438 1027.1816 1033.0800 1047.2572 1049.2376 1060.4068 1062.8797 1074.8472 1085.4365 1097.1778 1100.7864 1114.9084 1126.3416 1156.2050 1171.1860 1187.4616 1211.5551 1213.6386 1236.5077 1260.6978 1278.2612 1314.3748 1316.3327 1322.4285 1332.9476 1351.6634 1360.8841 1373.6851 1398.7218 1404.8370 1405.9425 1410.7207 1412.7302 1419.5509 1428.0259 1437.3589 1451.6751 1452.5118 1455.0946 1466.2186 1470.6974 1472.1639 1473.1318 1475.9913 1479.4877 1481.3858 1488.2534 1499.8983 1650.4744 1682.5172 1688.1074 1698.9920 1713.5781 3003.1526 3011.3250 3020.6006 3024.4330 3025.1138 3026.7870 3045.9302 3050.1564 3054.0215 3066.4934 3073.1099 3073.9127 3077.7877 3093.6052 3096.5012 3112.4295 3116.5801 3116.7137 3123.1643 3127.4811 3127.8587 3135.9011 3140.5151 3167.1724 3177.7762 3209.6050 4.5019 3.8864 4.0044 3.9266 3.5558 4.4656 3.9275 3.4676 3.5071 1.9860 3.1310 1.3208 1.8394 2.7205 1.2475 1.3919 1.2458 2.0885 1.7890 1.7156 3.4287 3.2468 2.3317 3.2157 3.7568 3.8020 3.0674 3.7053 2.5325 2.5631 3.1826 2.5612 2.9403 2.7506 3.0897 3.2649 1.4358 3.0659 3.3915 3.9284 4.0355 4.5848 4.3864 4.4259 3.7088 3.5092 3.5076 2.7954 1.5969 2.4846 2.7941 3.3728 1.3650 1.7323 1.3983 1.9671 1.4442 1.6769 2.0734 1.2759 1.1468 1.8858 2.3763 1.8542 2.5113 1.7268 1.6203 1.9173 1.6577 1.4208 2.0954 1.9537 2.3608 2.6117 1.3646 1.9875 2.2947 1.2976 2.5196 1.6015 1.3308 1.8645 1.9296 1.7681 1.3528 1.3911 1.7369 1.3357 1.3160 1.5463 1.4006 1.2662 1.2396 1.1090 1.1936 1.1723 1.4877 1.0473 1.1096 1.0415 1.0439 1.0905 1.0814 1.0601 1.0965 1.0624 1.2676 9.7856 11.3465 4.5527 9.5492 6.1170 1.0380 1.0412 1.0388 1.0388 1.0432 1.0558 1.0999 1.0994 1.1009 1.0619 1.0986 1.1021 1.1016 1.1006 1.0862 1.0996 1.0969 1.1019 1.0609 1.0976 1.1003 1.0895 1.0878 1.0876 1.0881 1.1156 0.0006 0.0008 0.0013 0.0023 0.0037 0.0111 0.0141 0.0168 0.0215 0.0149 0.0289 0.0148 0.0216 0.0381 0.0223 0.0274 0.0264 0.0565 0.0555 0.0626 0.1619 0.1619 0.1229 0.1767 0.2163 0.2607 0.2329 0.3135 0.2386 0.2933 0.3681 0.3394 0.4186 0.4258 0.5228 0.5734 0.2600 0.6350 0.7368 0.9342 1.0176 1.2517 1.4214 1.5512 1.3657 1.4298 1.4484 1.2133 0.7310 1.1697 1.3819 1.6782 0.7150 0.9375 0.7732 1.1040 0.8191 0.9684 1.2326 0.7691 0.7129 1.1858 1.5356 1.2027 1.6637 1.1494 1.1029 1.3309 1.1758 1.0144 1.5346 1.4603 1.8595 2.1107 1.1337 1.7189 1.9914 1.1689 2.3594 1.5417 1.3545 1.9035 1.9882 1.8509 1.4562 1.5180 1.9311 1.5396 1.5302 1.8009 1.6423 1.4889 1.4718 1.3325 1.4529 1.4556 1.8493 1.3065 1.4055 1.3273 1.3329 1.3943 1.3881 1.3672 1.4177 1.3864 1.6801 15.7056 18.9248 7.6440 16.2405 10.5827 5.5155 5.5626 5.5840 5.5986 5.6248 5.6989 6.0121 6.0265 6.0496 5.8832 6.1130 6.1353 6.1485 6.2058 6.1362 6.2761 6.2774 6.3063 6.0971 6.3253 6.3422 6.3127 6.3212 6.4275 6.4736 6.7711 0.0713 1.5554 0.3936 3.0845 4.1587 3.0183 2.8205 3.6125 6.7916 0.6335 0.2378 1.5578 1.0549 3.0802 1.3849 1.4289 2.0549 0.8264 6.6259 3.5579 3.3515 8.3489 5.2979 4.0717 11.4610 13.3147 3.4443 5.4635 2.4562 0.9412 4.5898 8.4792 2.8523 18.1961 4.7504 10.7242 36.0465 14.7581 4.5833 8.2156 5.3294 13.5178 10.4749 61.8792 6.9297 33.5762 18.4087 9.1282 107.0005 16.8367 4.6021 48.8688 109.8935 11.2377 1.4086 23.9188 14.5222 16.1232 189.6003 3.0381 27.9831 43.6611 53.0852 17.2980 27.7778 16.2647 57.4714 138.4985 2.0591 34.4140 46.7585 444.5436 480.8894 131.9749 19.5746 56.2361 62.5883 45.5205 44.5710 4.7029 9.3711 60.5508 37.3897 22.6807 42.8507 28.6064 36.0624 93.0575 4.9742 109.7935 36.0340 17.0873 4.3097 14.2949 10.0429 58.8851 43.4936 0.1674 25.3892 29.2856 5.6960 41.4081 10.0819 2.4460 10.2462 30.8318 9.1516 1219.6973 623.1087 79.6499 102.3272 23.2866 51.8563 83.2630 26.9743 90.2102 13.9353 20.9171 28.0735 49.0811 11.1627 6.3387 9.2350 25.2377 79.4598 46.0639 9.5298 29.7334 41.8334 6.3545 19.2734 22.8500 17.5777 19.5611 23.4658 10.5345 9.9256 18.3531 -0.00 -0.08 0.01 -0.00 -0.13 0.03 -0.01 0.06 -0.05 -0.04 -0.03 0.02 0.02 -0.03 0.01 -0.00 -0.09 0.02 -0.08 -0.03 0.02 -0.06 -0.01 0.02 0.06 -0.00 0.00 -0.00 -0.11 0.02 0.16 0.06 -0.02 -0.00 -0.05 0.01 0.19 0.09 -0.03 0.23 0.10 -0.04 0.02 -0.02 -0.01 -0.04 -0.03 0.01 -0.05 0.01 -0.01 -0.01 0.03 -0.02 -0.07 -0.05 0.04 -0.09 0.05 -0.02 -0.13 0.12 -0.01 -0.12 0.15 -0.00 0.04 -0.03 0.01 0.00 -0.10 0.02 -0.06 -0.04 0.02 -0.09 0.01 0.02 -0.11 -0.05 0.03 -0.07 0.03 0.01 -0.03 -0.02 0.01 -0.10 -0.03 0.03 0.02 -0.03 0.01 0.01 -0.06 0.01 0.27 0.05 -0.07 0.13 0.05 -0.01 0.20 0.18 -0.01 0.21 0.09 -0.03 0.31 0.07 -0.08 0.25 0.19 -0.02 0.03 -0.03 -0.01 0.06 -0.01 -0.02 -0.08 -0.08 0.05 -0.10 -0.04 0.04 -0.06 -0.07 0.04 -0.07 0.06 -0.00 -0.13 0.02 -0.04 -0.16 0.14 -0.02 -0.15 0.20 -0.00 -0.09 0.12 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.03 -0.12 0.12 0.01 0.01 -0.07 0.01 0.00 -0.00 0.01 0.03 -0.02 0.01 -0.05 -0.10 0.02 0.05 -0.10 0.01 0.04 0.03 0.00 0.00 -0.01 -0.01 0.02 0.08 0.00 0.00 0.02 -0.01 0.06 0.11 -0.03 -0.05 0.11 0.01 -0.04 0.09 0.02 -0.02 -0.05 0.03 -0.06 -0.02 0.02 -0.08 0.07 0.02 0.02 -0.14 0.04 -0.09 -0.08 -0.05 0.07 -0.06 -0.14 0.23 0.01 -0.00 -0.04 0.01 0.02 0.07 -0.02 0.01 -0.08 -0.07 0.01 -0.06 -0.11 0.01 -0.04 -0.14 0.02 0.03 -0.12 0.03 0.09 -0.08 0.03 0.06 -0.14 0.02 0.09 0.01 -0.01 0.06 0.03 -0.02 0.07 0.16 0.01 0.11 0.08 -0.01 0.03 0.10 -0.03 -0.08 0.09 -0.05 -0.04 0.17 -0.04 -0.08 0.10 0.02 -0.08 0.10 -0.02 -0.02 0.13 0.02 -0.01 -0.15 0.02 -0.00 -0.20 0.01 0.09 -0.14 0.10 -0.17 0.00 0.04 -0.13 -0.22 -0.04 0.04 -0.10 -0.20 0.33 0.01 -0.16 0.27 0.05 0.01 0.00 0.09 -0.06 -0.06 0.07 -0.04 0.03 0.03 -0.01 -0.02 -0.06 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.06 -0.06 -0.09 0.03 0.02 -0.12 0.03 0.01 -0.02 -0.02 -0.03 0.06 0.02 0.00 -0.00 -0.00 0.03 0.11 0.07 0.05 -0.01 -0.03 -0.04 0.02 0.02 0.02 0.16 -0.03 0.03 0.06 -0.05 0.03 0.02 -0.03 0.03 0.06 -0.03 0.03 0.05 -0.08 0.03 -0.07 0.06 -0.02 -0.17 0.21 -0.06 -0.19 -0.05 -0.06 0.00 0.05 0.03 0.02 -0.08 -0.09 -0.05 -0.07 -0.07 -0.13 -0.06 -0.06 -0.10 0.02 0.01 -0.16 0.07 0.05 -0.10 0.04 0.02 -0.13 0.07 0.05 -0.03 -0.03 0.07 0.12 0.08 0.05 0.05 0.11 0.08 -0.03 0.06 0.04 -0.05 -0.07 -0.07 0.02 -0.03 -0.04 0.07 -0.05 -0.05 -0.02 0.01 -0.08 0.22 0.07 0.09 0.23 -0.04 0.01 0.07 -0.06 0.04 0.02 -0.01 0.05 0.05 -0.19 0.05 -0.15 -0.11 0.05 0.02 0.04 -0.02 -0.24 0.30 -0.10 -0.26 0.24 -0.06 -0.13 -0.03 0.02 -0.04 -0.03 0.00 -0.04 0.07 0.02 0.19 -0.02 -0.05 -0.01 -0.04 -0.06 0.01 -0.04 -0.03 -0.02 0.02 -0.07 -0.02 -0.02 -0.06 -0.00 -0.08 -0.05 0.04 -0.03 -0.00 -0.04 0.03 0.00 0.04 -0.03 0.06 -0.04 -0.03 -0.00 0.08 0.21 0.09 0.01 -0.01 0.05 0.01 -0.04 0.06 -0.09 -0.01 0.04 -0.01 0.02 0.03 0.08 -0.09 0.07 -0.18 0.02 0.03 0.02 0.05 -0.05 0.02 0.06 -0.13 -0.00 -0.02 -0.07 0.01 -0.05 -0.02 -0.03 0.02 -0.07 -0.02 0.03 -0.09 -0.00 0.03 -0.05 -0.04 -0.01 -0.08 0.01 -0.04 -0.05 -0.00 -0.00 -0.05 -0.02 -0.20 -0.10 0.06 -0.04 0.11 -0.04 0.03 -0.03 -0.02 -0.17 -0.06 0.10 0.01 0.09 0.18 0.25 0.09 -0.02 0.27 0.06 -0.09 0.25 0.18 0.11 0.03 0.07 -0.02 -0.07 0.04 0.02 -0.07 0.03 -0.24 -0.09 0.07 -0.20 -0.15 0.12 -0.19 -0.00 0.04 -0.00 0.04 0.06 0.06 0.06 -0.05 0.05 0.08 -0.19 0.00 0.05 -0.13 -0.04 -0.01 0.07 0.03 -0.04 0.09 0.00 -0.10 -0.05 -0.11 0.04 -0.04 -0.05 -0.05 -0.04 -0.01 -0.01 0.05 -0.01 0.07 -0.06 -0.06 0.09 -0.06 -0.07 -0.09 -0.06 0.01 -0.02 0.07 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.06 -0.09 -0.05 0.03 0.18 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Gaussian 16 10-Oct-2024 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 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:-.4308,.0214,-.9475;.5766,1.8284,-.0235;-4.9361,-.962,-1.3631;3.0222,.8105,-1.7661;3.2166,.4241,-.3218;1.8924,.0801,-1.0244;2.8814,2.2833,-2.0979;3.702,.0166,-2.8664;4.101,-.6756,.1216;.6566,.759,-.6038;4.848,-.7069,1.2374;-1.7549,.506,-.5846;5.7042,-1.9059,1.5582;4.9241,.3967,2.2597;-2.7651,.1099,-1.6582;-2.2344,-.1689,.684;-3.4288,-.7734,.5032;-3.862,-.5989,-.8886;-1.4387,-.0747,1.9351;-4.2734,-1.4773,1.5195;-5.1846,-.5757,2.3198;-5.2344,.7539,2.2603;3.117,1.2603,.3604;1.7519,-.9536,-1.3136;2.4367,2.8539,-1.2834;3.8707,2.7022,-2.3077;2.2637,2.419,-2.9917;4.7303,.368,-3.0001;3.733,-1.0535,-2.6583;3.1718,.1613,-3.8126;4.1358,-1.544,-.5312;-1.7011,1.5856,-.4418;5.4165,-2.3388,2.5239;5.6262,-2.6837,.7952;6.7578,-1.6158,1.6495;4.2941,1.2553,2.0279;4.6328,.017,3.2461;5.9574,.75,2.3568;-2.3237,-.589,-2.3731;-3.1672,.9575,-2.2151;-.4276,-.4635,1.7747;-1.9001,-.6191,2.7588;-1.3282,.9762,2.2233;-4.8902,-2.2273,1.0119;-3.6383,-2.0354,2.2163;-5.8458,-1.1025,3.005;-5.9236,1.315,2.8826;-4.5956,1.3267,1.5948; 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 Bioallethrin_S CONF138 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 1773.2703636007 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 -0.0482624089 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265841 0.000000 4.629997 6.322185 0.000000 3.635436 3.170814 8.163238 0.000000 3.722578 3.005136 8.334979 1.507685 0.000000 2.325256 2.406156 6.915845 1.536276 1.537984 0.000000 4.172608 3.134100 8.496168 1.516209 2.592932 2.642818 0.000000 4.556584 4.597073 8.822361 1.517557 2.622271 2.582962 2.530174 0.000000 4.708134 4.325844 9.162720 2.633609 1.479262 2.600446 3.894691 3.092897 0.000000 1.358193 1.219372 5.900523 2.636239 2.597176 1.471356 3.083133 3.865855 3.801093 0.000000 5.759361 5.124709 10.126969 3.828487 2.524247 3.804004 4.892136 4.321741 1.343131 4.806935 0.000000 1.455933 2.738484 3.589005 4.930472 4.979128 3.698326 5.190794 5.934983 6.015545 2.424806 6.956215 0.000000 6.901541 6.537496 11.074273 5.061951 3.892497 5.014339 6.235751 5.223180 2.479447 6.103588 1.507814 8.126893 0.000000 6.253183 5.115050 10.592127 4.471694 3.095263 4.480672 5.169238 5.283434 2.529607 5.151941 1.506261 7.260214 2.530271 0.000000 2.441728 4.097889 2.439046 5.830621 6.137292 4.700600 6.066356 6.579725 7.136479 3.638885 8.186082 1.526504 9.281083 8.634633 0.000000 2.439501 3.520155 3.481179 5.881746 5.574714 4.473421 6.318579 6.919628 6.380539 3.298118 7.124356 1.514875 8.173282 7.351655 2.417769 0.000000 3.424044 4.805191 2.406317 7.019566 6.802681 5.601545 7.478510 7.926325 7.540140 4.501579 8.309571 2.371101 9.263188 8.615402 2.427419 1.350813 0.000000 3.487248 5.132328 1.229102 7.081558 7.174550 5.795894 7.432545 7.842471 8.027181 4.726770 8.966318 2.398537 9.960213 9.386026 1.515837 2.303675 1.468017 0.000000 3.055286 3.394018 4.888453 5.863705 5.197598 4.458597 6.363122 7.034914 5.859960 3.395832 6.356845 2.605021 7.383502 6.388489 3.834801 1.485680 2.549337 3.757690 0.000000 4.806042 6.068865 3.002340 8.322044 7.944006 6.849442 8.855508 9.223659 8.528135 5.815054 9.158275 3.834556 9.986888 9.415630 3.859045 2.562719 1.497268 2.596119 3.189931 0.000000 5.799186 6.667989 3.711457 9.271937 8.863345 7.854814 9.630748 10.306298 9.542838 6.667001 10.091695 4.622626 10.996128 10.155529 4.706244 3.397779 2.534206 3.470425 3.798775 1.511147 0.000000 5.822452 6.335420 4.020222 9.186240 8.842849 7.876192 9.338072 10.328887 9.683397 6.550349 10.238908 4.501300 11.279166 10.164763 4.676168 3.512260 2.946246 3.691755 3.898654 2.539763 1.331877 0.000000 3.979005 2.631324 8.529979 2.175620 1.083724 2.193120 2.673075 3.507254 2.184712 2.689699 2.763202 5.019676 4.260610 2.760238 6.324376 5.548421 6.855927 7.329545 5.001656 7.965958 8.725076 8.579738 0.000000 2.418409 3.284083 6.688110 2.220525 2.242159 1.082608 3.516879 2.674968 2.766881 2.153198 4.019270 3.867714 4.977460 4.965370 4.653306 4.527343 5.492942 5.641048 4.637522 6.678716 7.839601 8.030949 3.093055 0.000000 4.044544 2.469575 8.302066 2.179728 2.726997 2.838462 1.089465 3.486731 4.147431 2.831783 4.984763 4.854884 6.434793 4.977813 5.893107 5.901427 7.124087 7.193760 5.826988 8.464080 9.101029 8.707031 2.388368 3.868684 0.000000 5.247859 4.102747 9.585282 2.142797 3.092097 3.526429 1.094607 2.748264 4.167004 4.124291 5.014458 6.280105 6.288209 5.223666 7.153759 7.380130 8.559423 8.526735 7.341858 9.921842 10.684450 10.371371 3.125052 4.340791 1.768847 0.000000 4.145796 3.464876 8.119118 2.159709 3.466331 3.078687 1.094871 2.802847 4.758616 3.322691 5.859575 5.059916 7.158413 6.224510 5.692046 6.359342 7.403386 7.145245 6.648297 8.846822 9.625888 9.304686 3.647864 3.801600 1.771268 1.769291 0.000000 5.565107 5.314728 9.893792 2.153140 3.076936 3.469873 2.810758 1.094862 3.351131 4.742358 4.373316 6.921804 5.186328 5.263504 7.618985 7.897377 8.952471 8.900576 7.912614 10.242055 11.291491 11.274562 3.832978 3.669071 3.793069 2.581956 3.207860 0.000000 4.628118 5.021033 8.765736 2.185393 2.812338 2.709740 3.489068 1.090612 2.829484 4.119489 4.066926 6.070354 4.731958 5.263928 6.676789 6.896648 7.833547 7.811634 6.986008 9.040831 10.224165 10.386206 3.853000 2.396459 4.340382 3.774573 3.785277 1.769859 0.000000 4.605156 4.885912 8.543999 2.152188 3.500929 3.068839 2.743604 1.094254 4.128118 4.120672 5.391250 5.900139 6.287429 6.324469 6.316006 7.039639 7.941540 7.655202 7.372206 9.303158 10.391350 10.387302 4.315612 3.082892 3.766660 3.034683 2.568248 1.769633 1.767210 0.000000 4.845413 4.929388 9.128536 2.882515 2.182232 2.813160 4.321570 2.841924 1.086879 4.172984 2.082223 6.237459 2.637490 3.489479 7.185351 6.629317 7.673814 8.061368 6.270343 8.655982 9.794727 10.043602 3.113927 2.577611 4.774292 4.610428 5.026300 3.178802 2.219789 3.821616 0.000000 2.077529 2.328502 4.219438 4.966330 5.054471 3.939447 4.922315 6.126512 6.252645 2.503686 7.139079 1.090301 8.427872 7.252961 2.188447 2.151794 3.072917 3.104957 2.911253 4.454766 4.942938 4.525170 4.895276 4.373847 4.408856 5.981104 4.787082 7.027821 6.434842 6.093974 6.623609 0.000000 7.198067 6.875993 11.143588 5.835681 4.535560 5.555218 7.010799 6.127155 3.204338 6.483451 2.154368 8.317701 1.096645 2.791926 9.509237 8.162719 9.207216 10.038017 7.243389 9.779872 10.748652 11.093953 4.787652 5.484041 7.094943 7.151595 7.937112 6.189721 5.598331 7.172158 3.406660 8.651979 0.000000 6.858711 6.821145 10.917111 5.054810 4.088103 4.989071 6.369871 4.939763 2.610064 6.205326 2.170007 8.158327 1.092415 3.482322 9.178135 8.253827 9.258886 9.859320 7.617031 9.999124 11.119405 11.485460 4.694699 4.738227 6.720017 6.458955 7.189186 4.951837 4.262460 5.945567 2.297723 8.570104 1.775186 0.000000 7.816693 7.271066 12.093331 5.613220 4.537315 5.804953 6.653744 5.691709 3.205746 6.923951 2.154782 9.053088 1.096599 2.790094 10.227666 9.158871 10.285404 10.966055 8.344981 11.032834 12.006294 12.239291 4.815471 5.854719 6.873986 6.529929 7.616867 5.446626 5.293678 6.771390 3.411033 9.283068 1.756748 1.775071 0.000000 5.718452 4.284451 10.080228 4.026242 2.715382 4.057785 4.480531 5.083239 2.720318 4.517046 2.186832 6.631494 3.493175 1.089940 8.045648 6.815844 8.129173 8.858054 5.885785 9.007110 9.658325 9.544481 2.041159 4.744282 4.119470 4.590282 5.538321 5.124369 5.254220 6.047182 3.796079 6.492405 3.797822 4.337102 3.802146 0.000000 6.574728 5.515849 10.666143 5.324143 3.860267 5.074520 6.063195 6.182938 3.244271 5.584153 2.145996 7.464328 2.773813 1.096332 8.876437 7.331969 8.552081 9.467641 6.212139 9.194319 9.878826 9.943691 3.488690 5.480236 5.778163 6.215807 7.091699 6.256859 6.067780 7.209763 4.117213 7.495360 2.585599 3.779881 3.119343 1.769802 0.000000 7.229042 5.981821 11.637716 5.061389 3.846191 5.329646 5.626479 5.736369 3.236465 6.071566 2.146253 8.257783 2.784856 1.096388 9.623584 8.411232 9.688027 10.429392 7.453919 10.503930 11.220689 11.192246 3.509140 5.836158 5.483860 5.470201 6.710810 5.508924 5.775126 6.794654 4.113473 8.196584 3.140224 3.786649 2.595693 1.769258 1.755792 0.000000 2.447032 4.447059 2.825494 5.559350 5.994147 4.476926 5.951427 6.076185 6.892655 3.718852 8.030160 2.172877 9.035318 8.658265 1.092873 3.087156 3.086759 2.137748 4.428158 4.443292 5.496202 5.634134 6.363435 4.226821 5.975149 7.014794 5.520452 7.146219 6.081202 5.730322 6.784604 2.974252 9.324888 8.810632 9.985466 8.158812 8.963061 9.630287 0.000000 3.157634 4.424631 2.745785 6.207382 6.679951 5.271336 6.193295 6.963851 7.807295 4.154146 8.884419 2.203860 10.056719 9.263209 1.090917 3.247129 3.233203 2.159810 4.612752 4.593417 5.194850 4.933973 6.798201 5.353666 5.988938 7.251493 5.677455 7.958226 7.200872 6.585509 7.901057 2.385011 10.344213 9.982147 10.957250 8.588500 9.568141 10.208011 1.768587 0.000000 2.765065 3.081330 5.515449 5.105110 4.296973 3.675994 5.787213 6.230896 4.825639 2.885708 5.308516 2.875364 6.302882 5.442053 4.192582 2.130917 3.274115 4.348102 1.095075 3.985373 4.789425 4.982253 4.187604 3.811571 5.344224 6.720365 6.186294 7.077750 6.108226 6.675663 5.225883 3.276204 6.183192 6.522073 7.278272 5.031195 5.291887 6.525360 4.562367 5.044086 0.000000 4.038035 4.457036 5.130770 6.837245 6.062947 5.402248 7.407728 7.964304 6.555276 4.443301 6.918019 3.530604 7.805226 6.917365 4.559598 2.149211 2.729222 4.141593 1.089798 2.811616 3.314027 3.640254 5.869880 5.480241 6.870800 8.366750 7.722373 8.837499 7.827200 8.337664 6.936255 3.891576 7.519614 8.047524 8.785315 6.512684 6.581850 7.986010 5.149441 5.369452 1.777850 0.000000 3.430855 3.066305 5.443812 5.904986 5.238106 4.660721 6.172684 7.219991 6.051637 3.461066 6.476910 2.878725 7.629079 6.279195 4.228601 2.121707 3.229911 4.310958 1.095268 3.897343 4.158076 3.912691 4.828129 5.071518 5.476873 7.108964 6.494527 8.022395 7.318814 7.572716 6.617696 2.759191 7.521333 7.987348 8.510598 5.632584 6.123739 7.290367 4.956542 4.804292 1.756390 1.777318 0.000000 5.364900 6.885246 2.691436 8.919230 8.633071 7.448147 9.508678 9.690346 9.167507 6.503515 9.858769 4.455344 10.613321 10.235358 4.136207 3.376061 2.123286 2.705721 4.171192 1.095716 2.127230 3.250317 8.758031 7.151755 9.207054 10.586482 9.423137 10.741806 9.444981 9.694230 9.182474 5.178982 10.417612 10.528507 11.681418 9.874822 10.035762 11.328910 4.552929 4.850319 4.858758 3.818222 4.941426 0.000000 4.952568 6.140896 3.955835 8.265679 7.712406 6.750267 8.931417 9.161023 8.132286 5.848733 8.645238 4.225034 9.366481 8.901162 4.514067 2.793297 2.138065 3.428403 2.959976 1.095658 2.128993 3.214007 7.742069 6.533318 8.547372 9.964757 9.044233 10.149907 8.891643 9.356864 8.259974 4.891818 9.065066 9.395194 10.419914 8.589904 8.583920 9.992776 4.988262 5.368138 3.601967 2.306841 3.795553 1.747782 0.000000 6.797602 7.681709 4.464010 10.250130 9.773747 8.804229 10.661505 11.264382 10.365153 7.666151 10.846141 5.675189 11.667934 10.899245 5.718894 4.393228 3.494173 4.398754 4.650095 2.195316 1.088162 2.091536 9.638906 8.740543 10.131232 11.709436 10.682924 12.250618 11.127825 11.375174 10.598724 6.023670 11.340179 11.789399 12.686636 10.456152 10.541024 11.965300 6.449204 6.218351 5.592729 3.982858 5.033963 2.480064 2.523020 0.000000 6.820112 7.138737 4.917862 10.094220 9.726578 8.824944 10.162291 11.286694 10.586777 7.467507 11.082554 5.482150 12.138104 10.904329 5.660991 4.543748 4.030761 4.704775 4.789916 3.518185 2.106517 1.084921 9.386035 9.037010 9.466668 11.171064 10.136976 12.206917 11.382500 11.352710 11.000923 5.380941 11.919614 12.399384 13.073923 10.253564 10.642175 11.906114 6.648770 5.806224 5.881865 4.465989 4.654838 4.137017 4.109953 2.421766 0.000000 5.051019 5.442635 3.755410 8.342295 8.094401 7.106937 8.393912 9.511543 9.044969 5.722078 9.666703 3.673285 10.795190 9.588100 3.925984 2.939631 2.638841 3.226973 3.470674 2.823388 2.119311 1.085771 7.811065 7.345000 7.750439 9.423406 8.323437 10.440545 9.649869 9.535819 9.433912 3.548683 10.702379 11.009427 11.728597 8.900517 9.466047 10.596221 4.957368 4.085639 4.539715 3.522325 3.345701 3.613476 3.550516 3.074427 1.849875 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:.4486,-.9731,-.2876;-.5518,-.5541,1.7018;4.9404,-1.478,-1.2903;-3.0894,-1.6754,.1665;-3.1483,-.1706,.2382;-1.8736,-.8528,-.2865;-3.0363,-2.4502,1.4687;-3.8248,-2.416,-.9352;-3.9478,.6643,-.6848;-.6359,-.7724,.5051;-4.5983,1.8,-.383;1.7773,-.8964,.3026;-5.3758,2.5462,-1.4376;-4.6346,2.4413,.9794;2.7109,-1.8862,-.3895;2.3867,.4681,.055;3.5857,.3717,-.5598;3.8952,-1.0406,-.8139;1.6937,1.6984,.517;4.5391,1.4726,-.9073;5.4757,1.875,.2082;5.4665,1.4102,1.4563;-3.0268,.2134,1.2443;-1.7155,-.8259,-1.3572;-2.5494,-1.8914,2.2672;-4.0557,-2.6865,1.7899;-2.5004,-3.3952,1.3326;-4.874,-2.5562,-.6555;-3.795,-1.8908,-1.8906;-3.3807,-3.4055,-1.0801;-4.001,.3121,-1.7117;1.6917,-1.0841,1.3732;-4.9922,3.5674,-1.5502;-5.3294,2.0517,-2.4106;-6.4292,2.6405,-1.1477;-4.0612,1.9034,1.7343;-4.2479,3.4656,.9239;-5.6699,2.5199,1.3315;2.2408,-2.3118,-1.2796;3.0309,-2.7083,.2522;.6894,1.7562,.0842;2.243,2.603,.2571;1.5647,1.6625,1.604;5.1418,1.163,-1.7683;3.9866,2.3607,-1.2338;6.212,2.6247,-.0746;6.1813,1.7673,2.1901;4.7523,.6631,1.7892; 0.4853551 0.1189918 0.1063884 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.09D-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= 655 655 655 655 655 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639112888737 -965.639112889 1 9.613162884302e+02 -5.793656550351e+03 2.093462738827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT859.400S 2024-10-10T04:17:56.000 -19.17640 -19.12159 -19.12110 -10.31409 -10.26719 -10.24368 -10.20847 -10.19881 -10.18741 -10.18618 -10.18475 -10.17840 -10.17840 -10.17797 -10.17610 -10.16837 -10.16111 -10.15946 -10.15650 -10.15563 -10.15507 -10.15482 -1.11397 -1.04990 -1.03048 -0.88506 -0.87302 -0.80674 -0.80310 -0.76282 -0.74603 -0.73301 -0.70997 -0.69019 -0.68631 -0.68062 -0.67224 -0.63141 -0.58009 -0.56782 -0.56160 -0.55522 -0.53564 -0.51645 -0.50100 -0.49204 -0.48058 -0.47552 -0.46936 -0.46461 -0.45351 -0.45204 -0.44140 -0.43014 -0.42780 -0.42357 -0.42107 -0.41514 -0.40700 -0.39846 -0.39719 -0.39164 -0.38915 -0.38246 -0.38076 -0.37850 -0.37683 -0.37287 -0.36690 -0.36275 -0.35760 -0.35139 -0.34933 -0.32718 -0.32015 -0.31431 -0.29696 -0.28184 -0.27185 -0.26807 -0.26211 -0.22739 -0.06245 -0.01796 0.00089 0.00387 0.01139 0.01564 0.01833 0.02250 0.02469 0.03008 0.03167 0.03542 0.04237 0.04351 0.04785 0.05105 0.05283 0.05701 0.05867 0.06065 0.06516 0.06790 0.07099 0.07282 0.07428 0.07933 0.08175 0.08503 0.08850 0.09313 0.09451 0.09743 0.09947 0.10589 0.10622 0.10875 0.11143 0.11715 0.11939 0.12573 0.12815 0.12893 0.13192 0.13409 0.13663 0.13926 0.14303 0.14414 0.14639 0.15041 0.15294 0.15565 0.15858 0.16049 0.16529 0.16970 0.17221 0.17606 0.17735 0.18246 0.18332 0.18763 0.19128 0.19546 0.19697 0.19741 0.19850 0.20183 0.20517 0.20668 0.20855 0.21223 0.21407 0.21644 0.21874 0.22224 0.22635 0.22852 0.22888 0.23283 0.23455 0.23760 0.23993 0.24364 0.24510 0.24750 0.24905 0.25064 0.25289 0.25474 0.25963 0.26022 0.26417 0.26569 0.26904 0.27369 0.27622 0.28199 0.28462 0.28529 0.28695 0.28848 0.29341 0.29701 0.29743 0.29946 0.30470 0.30737 0.31160 0.31401 0.31952 0.32190 0.32907 0.33063 0.33324 0.33686 0.34674 0.35320 0.35621 0.35933 0.36093 0.36293 0.37415 0.37533 0.37869 0.38514 0.39065 0.39412 0.40052 0.40234 0.40880 0.41598 0.42753 0.43078 0.43443 0.44185 0.44332 0.45242 0.45620 0.46138 0.46270 0.47336 0.47915 0.48683 0.48945 0.49798 0.50896 0.51246 0.52220 0.52509 0.52800 0.53522 0.54574 0.55156 0.55821 0.56215 0.56679 0.56942 0.57473 0.58203 0.58665 0.58845 0.59718 0.60355 0.61289 0.61533 0.61994 0.62406 0.62516 0.62938 0.63576 0.63958 0.64183 0.65166 0.65744 0.65782 0.66211 0.66813 0.67037 0.67130 0.67498 0.67682 0.68528 0.68700 0.68983 0.69540 0.69824 0.70346 0.70486 0.70849 0.71325 0.72207 0.72458 0.72610 0.73417 0.73718 0.73842 0.74339 0.74437 0.74757 0.75393 0.75858 0.76405 0.77218 0.77792 0.78158 0.78471 0.78920 0.79195 0.79533 0.80609 0.81634 0.82219 0.83107 0.83591 0.84368 0.84792 0.85497 0.85865 0.87948 0.88706 0.89644 0.90834 0.91337 0.92232 0.93043 0.93594 0.94285 0.95150 0.96008 0.98605 0.99726 1.00792 1.01019 1.01843 1.03080 1.04438 1.05757 1.07023 1.08517 1.09109 1.09533 1.10681 1.11311 1.11775 1.12945 1.14501 1.15081 1.15650 1.16815 1.18238 1.18346 1.20141 1.21824 1.22007 1.23124 1.24428 1.27073 1.27900 1.28664 1.29526 1.30998 1.32168 1.32987 1.35535 1.36218 1.36505 1.37914 1.38101 1.40568 1.40874 1.41113 1.42371 1.43521 1.43886 1.44714 1.45520 1.46343 1.46589 1.46984 1.47253 1.47651 1.48057 1.49764 1.50343 1.50610 1.51264 1.51543 1.52003 1.52791 1.53963 1.55211 1.55848 1.55912 1.56932 1.57421 1.58702 1.58944 1.59517 1.60399 1.60910 1.61192 1.61546 1.62278 1.63212 1.63442 1.64238 1.64755 1.65673 1.66246 1.66809 1.66952 1.67839 1.68950 1.68981 1.69730 1.69982 1.71084 1.71177 1.71400 1.72092 1.72590 1.73161 1.73469 1.74326 1.75514 1.75766 1.76495 1.77112 1.78372 1.78936 1.80050 1.81222 1.82064 1.82929 1.83589 1.84386 1.85302 1.85897 1.86837 1.87802 1.88286 1.89787 1.90086 1.90575 1.91832 1.92417 1.93428 1.95120 1.96170 1.96702 1.97504 1.98086 1.99936 2.01172 2.01591 2.03368 2.04380 2.04720 2.06219 2.06515 2.07420 2.09275 2.09936 2.10399 2.11395 2.12406 2.13045 2.14153 2.14514 2.15775 2.16771 2.18036 2.18288 2.18972 2.19470 2.20960 2.21902 2.23143 2.23685 2.24798 2.26802 2.28824 2.30284 2.31526 2.32331 2.33184 2.34778 2.36878 2.38151 2.38932 2.40244 2.42110 2.43168 2.44477 2.45432 2.45859 2.47693 2.47747 2.48285 2.49019 2.50108 2.51093 2.51975 2.52407 2.53454 2.54391 2.54589 2.55056 2.55246 2.55921 2.56610 2.56852 2.57169 2.58852 2.59075 2.60158 2.61118 2.61652 2.62543 2.63452 2.63773 2.64592 2.65971 2.66709 2.67069 2.68028 2.69068 2.69391 2.70197 2.73011 2.73412 2.73995 2.74495 2.75451 2.75947 2.76065 2.77918 2.78668 2.79669 2.81186 2.82814 2.83724 2.84573 2.85703 2.86352 2.87446 2.87675 2.88588 2.88841 2.89254 2.90605 2.91560 2.92289 2.93685 2.94812 2.95082 2.96513 2.97450 2.98909 2.99542 3.01063 3.05018 3.05565 3.07460 3.08574 3.09115 3.10957 3.11196 3.13014 3.14926 3.16148 3.16573 3.19194 3.20483 3.21373 3.23213 3.23468 3.24856 3.26682 3.28265 3.31084 3.33952 3.35701 3.36136 3.37337 3.45878 3.50388 3.52920 3.54861 3.58141 3.61629 3.65470 3.66372 3.68280 3.70285 3.76321 3.76931 3.78002 3.80235 3.81520 3.82004 3.83223 3.83637 3.84263 3.84618 3.85468 3.85846 3.86863 3.89273 3.92747 3.99188 4.05193 4.09853 4.15193 4.17101 4.21137 4.26587 4.28125 4.30315 4.31338 4.40865 4.45058 4.53683 4.57345 4.59678 5.07178 5.10075 5.13427 5.21213 5.29609 5.38723 5.65813 5.73441 5.90529 23.65087 23.69935 23.77766 23.80950 23.83033 23.85755 23.88425 23.89000 23.90763 23.94233 23.95199 23.97600 23.99503 23.99828 23.99987 24.02669 24.19828 24.24759 24.27278 49.92755 50.01619 50.02348 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 0.137131 -0.344874 -0.456680 0.348969 0.635351 0.055960 -0.583016 -0.592563 -0.330001 -0.583584 0.207961 -0.708547 -0.646178 -0.792281 -0.427735 0.674696 1.198840 -0.286464 -0.626690 -0.940034 0.037445 -0.514648 0.167019 0.187528 0.156336 0.161994 0.159484 0.160944 0.153934 0.163072 0.139654 0.235395 0.158641 0.151120 0.160399 0.153508 0.163432 0.165609 0.231904 0.224507 0.197111 0.178730 0.203212 0.187108 0.194080 0.165592 0.160168 0.156459 -0.00000 -5.8056 2.7853 -0.1948 6.4421 -155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866 -15.2575 13.8667 1.3907 15.7609 13.2255 -4.2866 -242.1329 -2.0582 -9.2104 -17.8522 110.9724 57.3930 -8.9044 4.5659 3.5321 -33.1657 -12165.4149 -2306.5802 -935.3576 493.7395 286.3626 9.6582 -29.4440 36.4741 6.8846 -2179.4676 -2020.7629 -562.8645 -145.6110 6.6110 30.3134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6391129 RMSD=3.042e-09 Dipole=2.3750466,-0.3131003,0.8275788 Quadrupole=-13.011943,3.2413857,9.7705573,-6.8588641,-12.2197331,-5.3064459 PG=C01 [X(C19H26O3)] 0 -0.4308175997 0.0213785443 -0.9475169619 0 0.5765867385 1.8283998966 -0.0234799619 0 -4.9360555099 -0.961988983 -1.363081237 0 3.0222205582 0.8105340968 -1.7661470512 0 3.2166350028 0.4241326365 -0.3218436966 0 1.8924245434 0.0801476754 -1.0243645377 0 2.8814303439 2.283281881 -2.0979345793 0 3.7020324569 0.0165877599 -2.8663673969 0 4.1010503398 -0.6756064765 0.1215521463 0 0.6566159441 0.7589729491 -0.6038161364 0 4.8480153893 -0.7069074915 1.2373771348 0 -1.7548819691 0.5060092107 -0.5845759282 0 5.7041733572 -1.9058831825 1.5582401059 0 4.9240942587 0.3966527639 2.2597220362 0 -2.7651491421 0.1099292182 -1.658213124 0 -2.2344142806 -0.1688899846 0.6840479562 0 -3.4287901599 -0.7734154899 0.5031858831 0 -3.8619516258 -0.5989000527 -0.8885717127 0 -1.4387099768 -0.074690872 1.9351377864 0 -4.2734384488 -1.4772761028 1.5195329494 0 -5.1845999768 -0.5756904862 2.3198406444 0 -5.2343883576 0.7539226059 2.2602918538 0 3.117008662 1.260264007 0.3603715154 0 1.7518664593 -0.9535929222 -1.3136104114 0 2.4366709145 2.8538788499 -1.2833534308 0 3.8707098782 2.7021832008 -2.3077273745 0 2.2637217522 2.418985319 -2.9916698404 0 4.7302866516 0.3680464364 -3.0001351776 0 3.7329758949 -1.0535484142 -2.6583150083 0 3.1718452556 0.1612697174 -3.8126026918 0 4.1358487198 -1.5439516643 -0.5311899239 0 -1.7011186678 1.5855880793 -0.4418376431 0 5.4165032494 -2.3387820193 2.5238874974 0 5.6261714047 -2.6837461636 0.7952099795 0 6.7577603317 -1.6157994385 1.6495362591 0 4.2940808222 1.2553330756 2.0279468575 0 4.6328330428 0.0169731047 3.246106222 0 5.9574411199 0.7499828134 2.356772751 0 -2.323742921 -0.5889903065 -2.3730861122 0 -3.1671594058 0.9574872754 -2.2151089343 0 -0.4276229217 -0.4634752635 1.7747042833 0 -1.9000608899 -0.6191011964 2.7588072172 0 -1.3281918279 0.9762071113 2.2232539805 0 -4.890203587 -2.2273026492 1.0119364312 0 -3.6382624335 -2.035394767 2.2163270605 0 -5.8458092677 -1.1024506268 3.0049846899 0 -5.9236318048 1.3149668961 2.8825675844 0 -4.595605649 1.326659829 1.5948382715 Gaussian 16 10-Oct-2024 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:-.4308,.0214,-.9475;.5766,1.8284,-.0235;-4.9361,-.962,-1.3631;3.0222,.8105,-1.7661;3.2166,.4241,-.3218;1.8924,.0801,-1.0244;2.8814,2.2833,-2.0979;3.702,.0166,-2.8664;4.101,-.6756,.1216;.6566,.759,-.6038;4.848,-.7069,1.2374;-1.7549,.506,-.5846;5.7042,-1.9059,1.5582;4.9241,.3967,2.2597;-2.7651,.1099,-1.6582;-2.2344,-.1689,.684;-3.4288,-.7734,.5032;-3.862,-.5989,-.8886;-1.4387,-.0747,1.9351;-4.2734,-1.4773,1.5195;-5.1846,-.5757,2.3198;-5.2344,.7539,2.2603;3.117,1.2603,.3604;1.7519,-.9536,-1.3136;2.4367,2.8539,-1.2834;3.8707,2.7022,-2.3077;2.2637,2.419,-2.9917;4.7303,.368,-3.0001;3.733,-1.0535,-2.6583;3.1718,.1613,-3.8126;4.1358,-1.544,-.5312;-1.7011,1.5856,-.4418;5.4165,-2.3388,2.5239;5.6262,-2.6837,.7952;6.7578,-1.6158,1.6495;4.2941,1.2553,2.0279;4.6328,.017,3.2461;5.9574,.75,2.3568;-2.3237,-.589,-2.3731;-3.1672,.9575,-2.2151;-.4276,-.4635,1.7747;-1.9001,-.6191,2.7588;-1.3282,.9762,2.2233;-4.8902,-2.2273,1.0119;-3.6383,-2.0354,2.2163;-5.8458,-1.1025,3.005;-5.9236,1.315,2.8826;-4.5956,1.3267,1.5948; 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 Bioallethrin_S CONF138 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 1773.2703636007 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 -0.0482624089 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265841 0.000000 4.629997 6.322185 0.000000 3.635436 3.170814 8.163238 0.000000 3.722578 3.005136 8.334979 1.507685 0.000000 2.325256 2.406156 6.915845 1.536276 1.537984 0.000000 4.172608 3.134100 8.496168 1.516209 2.592932 2.642818 0.000000 4.556584 4.597073 8.822361 1.517557 2.622271 2.582962 2.530174 0.000000 4.708134 4.325844 9.162720 2.633609 1.479262 2.600446 3.894691 3.092897 0.000000 1.358193 1.219372 5.900523 2.636239 2.597176 1.471356 3.083133 3.865855 3.801093 0.000000 5.759361 5.124709 10.126969 3.828487 2.524247 3.804004 4.892136 4.321741 1.343131 4.806935 0.000000 1.455933 2.738484 3.589005 4.930472 4.979128 3.698326 5.190794 5.934983 6.015545 2.424806 6.956215 0.000000 6.901541 6.537496 11.074273 5.061951 3.892497 5.014339 6.235751 5.223180 2.479447 6.103588 1.507814 8.126893 0.000000 6.253183 5.115050 10.592127 4.471694 3.095263 4.480672 5.169238 5.283434 2.529607 5.151941 1.506261 7.260214 2.530271 0.000000 2.441728 4.097889 2.439046 5.830621 6.137292 4.700600 6.066356 6.579725 7.136479 3.638885 8.186082 1.526504 9.281083 8.634633 0.000000 2.439501 3.520155 3.481179 5.881746 5.574714 4.473421 6.318579 6.919628 6.380539 3.298118 7.124356 1.514875 8.173282 7.351655 2.417769 0.000000 3.424044 4.805191 2.406317 7.019566 6.802681 5.601545 7.478510 7.926325 7.540140 4.501579 8.309571 2.371101 9.263188 8.615402 2.427419 1.350813 0.000000 3.487248 5.132328 1.229102 7.081558 7.174550 5.795894 7.432545 7.842471 8.027181 4.726770 8.966318 2.398537 9.960213 9.386026 1.515837 2.303675 1.468017 0.000000 3.055286 3.394018 4.888453 5.863705 5.197598 4.458597 6.363122 7.034914 5.859960 3.395832 6.356845 2.605021 7.383502 6.388489 3.834801 1.485680 2.549337 3.757690 0.000000 4.806042 6.068865 3.002340 8.322044 7.944006 6.849442 8.855508 9.223659 8.528135 5.815054 9.158275 3.834556 9.986888 9.415630 3.859045 2.562719 1.497268 2.596119 3.189931 0.000000 5.799186 6.667989 3.711457 9.271937 8.863345 7.854814 9.630748 10.306298 9.542838 6.667001 10.091695 4.622626 10.996128 10.155529 4.706244 3.397779 2.534206 3.470425 3.798775 1.511147 0.000000 5.822452 6.335420 4.020222 9.186240 8.842849 7.876192 9.338072 10.328887 9.683397 6.550349 10.238908 4.501300 11.279166 10.164763 4.676168 3.512260 2.946246 3.691755 3.898654 2.539763 1.331877 0.000000 3.979005 2.631324 8.529979 2.175620 1.083724 2.193120 2.673075 3.507254 2.184712 2.689699 2.763202 5.019676 4.260610 2.760238 6.324376 5.548421 6.855927 7.329545 5.001656 7.965958 8.725076 8.579738 0.000000 2.418409 3.284083 6.688110 2.220525 2.242159 1.082608 3.516879 2.674968 2.766881 2.153198 4.019270 3.867714 4.977460 4.965370 4.653306 4.527343 5.492942 5.641048 4.637522 6.678716 7.839601 8.030949 3.093055 0.000000 4.044544 2.469575 8.302066 2.179728 2.726997 2.838462 1.089465 3.486731 4.147431 2.831783 4.984763 4.854884 6.434793 4.977813 5.893107 5.901427 7.124087 7.193760 5.826988 8.464080 9.101029 8.707031 2.388368 3.868684 0.000000 5.247859 4.102747 9.585282 2.142797 3.092097 3.526429 1.094607 2.748264 4.167004 4.124291 5.014458 6.280105 6.288209 5.223666 7.153759 7.380130 8.559423 8.526735 7.341858 9.921842 10.684450 10.371371 3.125052 4.340791 1.768847 0.000000 4.145796 3.464876 8.119118 2.159709 3.466331 3.078687 1.094871 2.802847 4.758616 3.322691 5.859575 5.059916 7.158413 6.224510 5.692046 6.359342 7.403386 7.145245 6.648297 8.846822 9.625888 9.304686 3.647864 3.801600 1.771268 1.769291 0.000000 5.565107 5.314728 9.893792 2.153140 3.076936 3.469873 2.810758 1.094862 3.351131 4.742358 4.373316 6.921804 5.186328 5.263504 7.618985 7.897377 8.952471 8.900576 7.912614 10.242055 11.291491 11.274562 3.832978 3.669071 3.793069 2.581956 3.207860 0.000000 4.628118 5.021033 8.765736 2.185393 2.812338 2.709740 3.489068 1.090612 2.829484 4.119489 4.066926 6.070354 4.731958 5.263928 6.676789 6.896648 7.833547 7.811634 6.986008 9.040831 10.224165 10.386206 3.853000 2.396459 4.340382 3.774573 3.785277 1.769859 0.000000 4.605156 4.885912 8.543999 2.152188 3.500929 3.068839 2.743604 1.094254 4.128118 4.120672 5.391250 5.900139 6.287429 6.324469 6.316006 7.039639 7.941540 7.655202 7.372206 9.303158 10.391350 10.387302 4.315612 3.082892 3.766660 3.034683 2.568248 1.769633 1.767210 0.000000 4.845413 4.929388 9.128536 2.882515 2.182232 2.813160 4.321570 2.841924 1.086879 4.172984 2.082223 6.237459 2.637490 3.489479 7.185351 6.629317 7.673814 8.061368 6.270343 8.655982 9.794727 10.043602 3.113927 2.577611 4.774292 4.610428 5.026300 3.178802 2.219789 3.821616 0.000000 2.077529 2.328502 4.219438 4.966330 5.054471 3.939447 4.922315 6.126512 6.252645 2.503686 7.139079 1.090301 8.427872 7.252961 2.188447 2.151794 3.072917 3.104957 2.911253 4.454766 4.942938 4.525170 4.895276 4.373847 4.408856 5.981104 4.787082 7.027821 6.434842 6.093974 6.623609 0.000000 7.198067 6.875993 11.143588 5.835681 4.535560 5.555218 7.010799 6.127155 3.204338 6.483451 2.154368 8.317701 1.096645 2.791926 9.509237 8.162719 9.207216 10.038017 7.243389 9.779872 10.748652 11.093953 4.787652 5.484041 7.094943 7.151595 7.937112 6.189721 5.598331 7.172158 3.406660 8.651979 0.000000 6.858711 6.821145 10.917111 5.054810 4.088103 4.989071 6.369871 4.939763 2.610064 6.205326 2.170007 8.158327 1.092415 3.482322 9.178135 8.253827 9.258886 9.859320 7.617031 9.999124 11.119405 11.485460 4.694699 4.738227 6.720017 6.458955 7.189186 4.951837 4.262460 5.945567 2.297723 8.570104 1.775186 0.000000 7.816693 7.271066 12.093331 5.613220 4.537315 5.804953 6.653744 5.691709 3.205746 6.923951 2.154782 9.053088 1.096599 2.790094 10.227666 9.158871 10.285404 10.966055 8.344981 11.032834 12.006294 12.239291 4.815471 5.854719 6.873986 6.529929 7.616867 5.446626 5.293678 6.771390 3.411033 9.283068 1.756748 1.775071 0.000000 5.718452 4.284451 10.080228 4.026242 2.715382 4.057785 4.480531 5.083239 2.720318 4.517046 2.186832 6.631494 3.493175 1.089940 8.045648 6.815844 8.129173 8.858054 5.885785 9.007110 9.658325 9.544481 2.041159 4.744282 4.119470 4.590282 5.538321 5.124369 5.254220 6.047182 3.796079 6.492405 3.797822 4.337102 3.802146 0.000000 6.574728 5.515849 10.666143 5.324143 3.860267 5.074520 6.063195 6.182938 3.244271 5.584153 2.145996 7.464328 2.773813 1.096332 8.876437 7.331969 8.552081 9.467641 6.212139 9.194319 9.878826 9.943691 3.488690 5.480236 5.778163 6.215807 7.091699 6.256859 6.067780 7.209763 4.117213 7.495360 2.585599 3.779881 3.119343 1.769802 0.000000 7.229042 5.981821 11.637716 5.061389 3.846191 5.329646 5.626479 5.736369 3.236465 6.071566 2.146253 8.257783 2.784856 1.096388 9.623584 8.411232 9.688027 10.429392 7.453919 10.503930 11.220689 11.192246 3.509140 5.836158 5.483860 5.470201 6.710810 5.508924 5.775126 6.794654 4.113473 8.196584 3.140224 3.786649 2.595693 1.769258 1.755792 0.000000 2.447032 4.447059 2.825494 5.559350 5.994147 4.476926 5.951427 6.076185 6.892655 3.718852 8.030160 2.172877 9.035318 8.658265 1.092873 3.087156 3.086759 2.137748 4.428158 4.443292 5.496202 5.634134 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11.082554 5.482150 12.138104 10.904329 5.660991 4.543748 4.030761 4.704775 4.789916 3.518185 2.106517 1.084921 9.386035 9.037010 9.466668 11.171064 10.136976 12.206917 11.382500 11.352710 11.000923 5.380941 11.919614 12.399384 13.073923 10.253564 10.642175 11.906114 6.648770 5.806224 5.881865 4.465989 4.654838 4.137017 4.109953 2.421766 0.000000 5.051019 5.442635 3.755410 8.342295 8.094401 7.106937 8.393912 9.511543 9.044969 5.722078 9.666703 3.673285 10.795190 9.588100 3.925984 2.939631 2.638841 3.226973 3.470674 2.823388 2.119311 1.085771 7.811065 7.345000 7.750439 9.423406 8.323437 10.440545 9.649869 9.535819 9.433912 3.548683 10.702379 11.009427 11.728597 8.900517 9.466047 10.596221 4.957368 4.085639 4.539715 3.522325 3.345701 3.613476 3.550516 3.074427 1.849875 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:.4486,-.9731,-.2876;-.5518,-.5541,1.7018;4.9404,-1.478,-1.2903;-3.0894,-1.6754,.1665;-3.1483,-.1706,.2382;-1.8736,-.8528,-.2865;-3.0363,-2.4502,1.4687;-3.8248,-2.416,-.9352;-3.9478,.6643,-.6848;-.6359,-.7724,.5051;-4.5983,1.8,-.383;1.7773,-.8964,.3026;-5.3758,2.5462,-1.4376;-4.6346,2.4413,.9794;2.7109,-1.8862,-.3895;2.3867,.4681,.055;3.5857,.3717,-.5598;3.8952,-1.0406,-.8139;1.6937,1.6984,.517;4.5391,1.4726,-.9073;5.4757,1.875,.2082;5.4665,1.4102,1.4563;-3.0268,.2134,1.2443;-1.7155,-.8259,-1.3572;-2.5494,-1.8914,2.2672;-4.0557,-2.6865,1.7899;-2.5004,-3.3952,1.3326;-4.874,-2.5562,-.6555;-3.795,-1.8908,-1.8906;-3.3807,-3.4055,-1.0801;-4.001,.3121,-1.7117;1.6917,-1.0841,1.3732;-4.9922,3.5674,-1.5502;-5.3294,2.0517,-2.4106;-6.4292,2.6405,-1.1477;-4.0612,1.9034,1.7343;-4.2479,3.4656,.9239;-5.6699,2.5199,1.3315;2.2408,-2.3118,-1.2796;3.0309,-2.7083,.2522;.6894,1.7562,.0842;2.243,2.603,.2571;1.5647,1.6625,1.604;5.1418,1.163,-1.7683;3.9866,2.3607,-1.2338;6.212,2.6247,-.0746;6.1813,1.7673,2.1901;4.7523,.6631,1.7892; 0.4853551 0.1189918 0.1063884 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.09D-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= 655 655 655 655 655 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639112888737 -965.639112889 1 9.613162884301e+02 -5.793656550351e+03 2.093462738827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 4.0701 304.63 0.0095 0.000 79 83 -0.21382 80 83 0.22939 81 83 -0.29515 82 83 0.55092 -965.489540970 2 Singlet-A 4.0925 302.96 0.0139 0.000 79 83 0.26482 80 83 -0.29083 81 83 0.36810 82 83 0.44165 3 Singlet-A 4.7176 262.81 0.0049 0.000 80 83 0.51914 81 83 0.47182 4 Singlet-A 5.0122 247.36 0.2163 0.000 82 84 0.69255 5 Singlet-A 5.3064 233.65 0.3405 0.000 77 83 0.10796 78 83 -0.14648 79 83 0.58869 80 83 0.25018 81 83 -0.18746 6 Singlet-A 5.3798 230.46 0.1067 0.000 76 83 -0.16579 77 83 -0.15259 78 83 0.63099 80 83 0.14557 81 83 -0.11263 7 Singlet-A 5.5815 222.13 0.0131 0.000 82 85 0.31501 82 86 0.52071 82 87 -0.32125 82 89 -0.11829 8 Singlet-A 5.6682 218.74 0.0069 0.000 77 83 0.59473 77 84 -0.25473 78 83 0.19956 79 84 -0.12638 9 Singlet-A 5.8597 211.59 0.0286 0.000 76 83 0.51182 77 83 0.16588 77 84 0.29951 78 83 0.12648 78 84 -0.16364 79 84 0.21741 10 Singlet-A 5.9106 209.77 0.0039 0.000 82 85 0.61679 82 86 -0.21883 82 87 0.21333 82 88 -0.10681 PT32770.400S 2024-10-10T05:47:52.000 -19.17640 -19.12159 -19.12110 -10.31409 -10.26719 -10.24368 -10.20847 -10.19881 -10.18741 -10.18618 -10.18475 -10.17840 -10.17840 -10.17797 -10.17610 -10.16837 -10.16111 -10.15946 -10.15650 -10.15563 -10.15507 -10.15482 -1.11397 -1.04990 -1.03048 -0.88506 -0.87302 -0.80674 -0.80310 -0.76282 -0.74603 -0.73301 -0.70997 -0.69019 -0.68631 -0.68062 -0.67224 -0.63141 -0.58009 -0.56782 -0.56160 -0.55522 -0.53564 -0.51645 -0.50100 -0.49204 -0.48058 -0.47552 -0.46936 -0.46461 -0.45351 -0.45204 -0.44140 -0.43014 -0.42780 -0.42357 -0.42107 -0.41514 -0.40700 -0.39846 -0.39719 -0.39164 -0.38915 -0.38246 -0.38076 -0.37850 -0.37683 -0.37287 -0.36690 -0.36275 -0.35760 -0.35139 -0.34933 -0.32718 -0.32015 -0.31431 -0.29696 -0.28184 -0.27185 -0.26807 -0.26211 -0.22739 -0.06245 -0.01796 0.00089 0.00387 0.01139 0.01564 0.01833 0.02250 0.02469 0.03008 0.03167 0.03542 0.04237 0.04351 0.04785 0.05105 0.05283 0.05701 0.05867 0.06065 0.06516 0.06790 0.07099 0.07282 0.07428 0.07933 0.08175 0.08503 0.08850 0.09313 0.09451 0.09743 0.09947 0.10589 0.10622 0.10875 0.11143 0.11715 0.11939 0.12573 0.12815 0.12893 0.13192 0.13409 0.13663 0.13926 0.14303 0.14414 0.14639 0.15041 0.15294 0.15565 0.15858 0.16049 0.16529 0.16970 0.17221 0.17606 0.17735 0.18246 0.18332 0.18763 0.19128 0.19546 0.19697 0.19741 0.19850 0.20183 0.20517 0.20668 0.20855 0.21223 0.21407 0.21644 0.21874 0.22224 0.22635 0.22852 0.22888 0.23283 0.23455 0.23760 0.23993 0.24364 0.24510 0.24750 0.24905 0.25064 0.25289 0.25474 0.25963 0.26022 0.26417 0.26569 0.26904 0.27369 0.27622 0.28199 0.28462 0.28529 0.28695 0.28848 0.29341 0.29701 0.29743 0.29946 0.30470 0.30737 0.31160 0.31401 0.31952 0.32190 0.32907 0.33063 0.33324 0.33686 0.34674 0.35320 0.35621 0.35933 0.36093 0.36293 0.37415 0.37533 0.37869 0.38514 0.39065 0.39412 0.40052 0.40234 0.40880 0.41598 0.42753 0.43078 0.43443 0.44185 0.44332 0.45242 0.45620 0.46138 0.46270 0.47336 0.47915 0.48683 0.48945 0.49798 0.50896 0.51246 0.52220 0.52509 0.52800 0.53522 0.54574 0.55156 0.55821 0.56215 0.56679 0.56942 0.57473 0.58203 0.58665 0.58845 0.59718 0.60355 0.61289 0.61533 0.61994 0.62406 0.62516 0.62938 0.63576 0.63958 0.64183 0.65166 0.65744 0.65782 0.66211 0.66813 0.67037 0.67130 0.67498 0.67682 0.68528 0.68700 0.68983 0.69540 0.69824 0.70346 0.70486 0.70849 0.71325 0.72207 0.72458 0.72610 0.73417 0.73718 0.73842 0.74339 0.74437 0.74757 0.75393 0.75858 0.76405 0.77218 0.77792 0.78158 0.78471 0.78920 0.79195 0.79533 0.80609 0.81634 0.82219 0.83107 0.83591 0.84368 0.84792 0.85497 0.85865 0.87948 0.88706 0.89644 0.90834 0.91337 0.92232 0.93043 0.93594 0.94285 0.95150 0.96008 0.98605 0.99726 1.00792 1.01019 1.01843 1.03080 1.04438 1.05757 1.07023 1.08517 1.09109 1.09533 1.10681 1.11311 1.11775 1.12945 1.14501 1.15081 1.15650 1.16815 1.18238 1.18346 1.20141 1.21824 1.22007 1.23124 1.24428 1.27073 1.27900 1.28664 1.29526 1.30998 1.32168 1.32987 1.35535 1.36218 1.36505 1.37914 1.38101 1.40568 1.40874 1.41113 1.42371 1.43521 1.43886 1.44714 1.45520 1.46343 1.46589 1.46984 1.47253 1.47651 1.48057 1.49764 1.50343 1.50610 1.51264 1.51543 1.52003 1.52791 1.53963 1.55211 1.55848 1.55912 1.56932 1.57421 1.58702 1.58944 1.59517 1.60399 1.60910 1.61192 1.61546 1.62278 1.63212 1.63442 1.64238 1.64755 1.65673 1.66246 1.66809 1.66952 1.67839 1.68950 1.68981 1.69730 1.69982 1.71084 1.71177 1.71400 1.72092 1.72590 1.73161 1.73469 1.74326 1.75514 1.75766 1.76495 1.77112 1.78372 1.78936 1.80050 1.81222 1.82064 1.82929 1.83589 1.84386 1.85302 1.85897 1.86837 1.87802 1.88286 1.89787 1.90086 1.90575 1.91832 1.92417 1.93428 1.95120 1.96170 1.96702 1.97504 1.98086 1.99936 2.01172 2.01591 2.03368 2.04380 2.04720 2.06219 2.06515 2.07420 2.09275 2.09936 2.10399 2.11395 2.12406 2.13045 2.14153 2.14514 2.15775 2.16771 2.18036 2.18288 2.18972 2.19470 2.20960 2.21902 2.23143 2.23685 2.24798 2.26802 2.28824 2.30284 2.31526 2.32331 2.33184 2.34778 2.36878 2.38151 2.38932 2.40244 2.42110 2.43168 2.44477 2.45432 2.45859 2.47693 2.47747 2.48285 2.49019 2.50108 2.51093 2.51975 2.52407 2.53454 2.54391 2.54589 2.55056 2.55246 2.55921 2.56610 2.56852 2.57169 2.58852 2.59075 2.60158 2.61118 2.61652 2.62543 2.63452 2.63773 2.64592 2.65971 2.66709 2.67069 2.68028 2.69068 2.69391 2.70197 2.73011 2.73412 2.73995 2.74495 2.75451 2.75947 2.76065 2.77918 2.78668 2.79669 2.81186 2.82814 2.83724 2.84573 2.85703 2.86352 2.87446 2.87675 2.88588 2.88841 2.89254 2.90605 2.91560 2.92289 2.93685 2.94812 2.95082 2.96513 2.97450 2.98909 2.99542 3.01063 3.05018 3.05565 3.07460 3.08574 3.09115 3.10957 3.11196 3.13014 3.14926 3.16148 3.16573 3.19194 3.20483 3.21373 3.23213 3.23468 3.24856 3.26682 3.28265 3.31084 3.33952 3.35701 3.36136 3.37337 3.45878 3.50388 3.52920 3.54861 3.58141 3.61629 3.65470 3.66372 3.68280 3.70285 3.76321 3.76931 3.78002 3.80235 3.81520 3.82004 3.83223 3.83637 3.84263 3.84618 3.85468 3.85846 3.86863 3.89273 3.92747 3.99188 4.05193 4.09853 4.15193 4.17101 4.21137 4.26587 4.28125 4.30315 4.31338 4.40865 4.45058 4.53683 4.57345 4.59678 5.07178 5.10075 5.13427 5.21213 5.29609 5.38723 5.65813 5.73441 5.90529 23.65087 23.69935 23.77766 23.80950 23.83033 23.85755 23.88425 23.89000 23.90763 23.94233 23.95199 23.97600 23.99503 23.99828 23.99987 24.02669 24.19828 24.24759 24.27278 49.92755 50.01619 50.02348 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 0.137131 -0.344874 -0.456680 0.348969 0.635351 0.055960 -0.583016 -0.592563 -0.330001 -0.583584 0.207961 -0.708547 -0.646178 -0.792281 -0.427735 0.674696 1.198840 -0.286464 -0.626690 -0.940034 0.037445 -0.514648 0.167019 0.187528 0.156336 0.161994 0.159484 0.160944 0.153934 0.163072 0.139654 0.235395 0.158641 0.151120 0.160399 0.153508 0.163432 0.165609 0.231904 0.224507 0.197111 0.178730 0.203212 0.187108 0.194080 0.165592 0.160168 0.156459 -0.00000 -5.8056 2.7853 -0.1948 6.4421 -155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866 -15.2575 13.8667 1.3907 15.7609 13.2255 -4.2866 -242.1329 -2.0582 -9.2104 -17.8522 110.9724 57.3930 -8.9044 4.5659 3.5321 -33.1657 -12165.4149 -2306.5802 -935.3576 493.7395 286.3626 9.6582 -29.4440 36.4741 6.8846 -2179.4676 -2020.7629 -562.8645 -145.6110 6.6110 30.3134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Bioallethrin_S CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6391129 RMSD=2.999e-09 PG=C01 [X(C19H26O3)] 0 -0.4308175997 0.0213785443 -0.9475169619 0 0.5765867385 1.8283998966 -0.0234799619 0 -4.9360555099 -0.961988983 -1.363081237 0 3.0222205582 0.8105340968 -1.7661470512 0 3.2166350028 0.4241326365 -0.3218436966 0 1.8924245434 0.0801476754 -1.0243645377 0 2.8814303439 2.283281881 -2.0979345793 0 3.7020324569 0.0165877599 -2.8663673969 0 4.1010503398 -0.6756064765 0.1215521463 0 0.6566159441 0.7589729491 -0.6038161364 0 4.8480153893 -0.7069074915 1.2373771348 0 -1.7548819691 0.5060092107 -0.5845759282 0 5.7041733572 -1.9058831825 1.5582401059 0 4.9240942587 0.3966527639 2.2597220362 0 -2.7651491421 0.1099292182 -1.658213124 0 -2.2344142806 -0.1688899846 0.6840479562 0 -3.4287901599 -0.7734154899 0.5031858831 0 -3.8619516258 -0.5989000527 -0.8885717127 0 -1.4387099768 -0.074690872 1.9351377864 0 -4.2734384488 -1.4772761028 1.5195329494 0 -5.1845999768 -0.5756904862 2.3198406444 0 -5.2343883576 0.7539226059 2.2602918538 0 3.117008662 1.260264007 0.3603715154 0 1.7518664593 -0.9535929222 -1.3136104114 0 2.4366709145 2.8538788499 -1.2833534308 0 3.8707098782 2.7021832008 -2.3077273745 0 2.2637217522 2.418985319 -2.9916698404 0 4.7302866516 0.3680464364 -3.0001351776 0 3.7329758949 -1.0535484142 -2.6583150083 0 3.1718452556 0.1612697174 -3.8126026918 0 4.1358487198 -1.5439516643 -0.5311899239 0 -1.7011186678 1.5855880793 -0.4418376431 0 5.4165032494 -2.3387820193 2.5238874974 0 5.6261714047 -2.6837461636 0.7952099795 0 6.7577603317 -1.6157994385 1.6495362591 0 4.2940808222 1.2553330756 2.0279468575 0 4.6328330428 0.0169731047 3.246106222 0 5.9574411199 0.7499828134 2.356772751 0 -2.323742921 -0.5889903065 -2.3730861122 0 -3.1671594058 0.9574872754 -2.2151089343 0 -0.4276229217 -0.4634752635 1.7747042833 0 -1.9000608899 -0.6191011964 2.7588072172 0 -1.3281918279 0.9762071113 2.2232539805 0 -4.890203587 -2.2273026492 1.0119364312 0 -3.6382624335 -2.035394767 2.2163270605 0 -5.8458092677 -1.1024506268 3.0049846899 0 -5.9236318048 1.3149668961 2.8825675844 0 -4.595605649 1.326659829 1.5948382715 Gaussian 16 10-Oct-2024 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:-.4308,.0214,-.9475;.5766,1.8284,-.0235;-4.9361,-.962,-1.3631;3.0222,.8105,-1.7661;3.2166,.4241,-.3218;1.8924,.0801,-1.0244;2.8814,2.2833,-2.0979;3.702,.0166,-2.8664;4.101,-.6756,.1216;.6566,.759,-.6038;4.848,-.7069,1.2374;-1.7549,.506,-.5846;5.7042,-1.9059,1.5582;4.9241,.3967,2.2597;-2.7651,.1099,-1.6582;-2.2344,-.1689,.684;-3.4288,-.7734,.5032;-3.862,-.5989,-.8886;-1.4387,-.0747,1.9351;-4.2734,-1.4773,1.5195;-5.1846,-.5757,2.3198;-5.2344,.7539,2.2603;3.117,1.2603,.3604;1.7519,-.9536,-1.3136;2.4367,2.8539,-1.2834;3.8707,2.7022,-2.3077;2.2637,2.419,-2.9917;4.7303,.368,-3.0001;3.733,-1.0535,-2.6583;3.1718,.1613,-3.8126;4.1358,-1.544,-.5312;-1.7011,1.5856,-.4418;5.4165,-2.3388,2.5239;5.6262,-2.6837,.7952;6.7578,-1.6158,1.6495;4.2941,1.2553,2.0279;4.6328,.017,3.2461;5.9574,.75,2.3568;-2.3237,-.589,-2.3731;-3.1672,.9575,-2.2151;-.4276,-.4635,1.7747;-1.9001,-.6191,2.7588;-1.3282,.9762,2.2233;-4.8902,-2.2273,1.0119;-3.6383,-2.0354,2.2163;-5.8458,-1.1025,3.005;-5.9236,1.315,2.8826;-4.5956,1.3267,1.5948; 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 Bioallethrin_S CONF138 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 1773.2703636007 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 -0.0482624089 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265841 0.000000 4.629997 6.322185 0.000000 3.635436 3.170814 8.163238 0.000000 3.722578 3.005136 8.334979 1.507685 0.000000 2.325256 2.406156 6.915845 1.536276 1.537984 0.000000 4.172608 3.134100 8.496168 1.516209 2.592932 2.642818 0.000000 4.556584 4.597073 8.822361 1.517557 2.622271 2.582962 2.530174 0.000000 4.708134 4.325844 9.162720 2.633609 1.479262 2.600446 3.894691 3.092897 0.000000 1.358193 1.219372 5.900523 2.636239 2.597176 1.471356 3.083133 3.865855 3.801093 0.000000 5.759361 5.124709 10.126969 3.828487 2.524247 3.804004 4.892136 4.321741 1.343131 4.806935 0.000000 1.455933 2.738484 3.589005 4.930472 4.979128 3.698326 5.190794 5.934983 6.015545 2.424806 6.956215 0.000000 6.901541 6.537496 11.074273 5.061951 3.892497 5.014339 6.235751 5.223180 2.479447 6.103588 1.507814 8.126893 0.000000 6.253183 5.115050 10.592127 4.471694 3.095263 4.480672 5.169238 5.283434 2.529607 5.151941 1.506261 7.260214 2.530271 0.000000 2.441728 4.097889 2.439046 5.830621 6.137292 4.700600 6.066356 6.579725 7.136479 3.638885 8.186082 1.526504 9.281083 8.634633 0.000000 2.439501 3.520155 3.481179 5.881746 5.574714 4.473421 6.318579 6.919628 6.380539 3.298118 7.124356 1.514875 8.173282 7.351655 2.417769 0.000000 3.424044 4.805191 2.406317 7.019566 6.802681 5.601545 7.478510 7.926325 7.540140 4.501579 8.309571 2.371101 9.263188 8.615402 2.427419 1.350813 0.000000 3.487248 5.132328 1.229102 7.081558 7.174550 5.795894 7.432545 7.842471 8.027181 4.726770 8.966318 2.398537 9.960213 9.386026 1.515837 2.303675 1.468017 0.000000 3.055286 3.394018 4.888453 5.863705 5.197598 4.458597 6.363122 7.034914 5.859960 3.395832 6.356845 2.605021 7.383502 6.388489 3.834801 1.485680 2.549337 3.757690 0.000000 4.806042 6.068865 3.002340 8.322044 7.944006 6.849442 8.855508 9.223659 8.528135 5.815054 9.158275 3.834556 9.986888 9.415630 3.859045 2.562719 1.497268 2.596119 3.189931 0.000000 5.799186 6.667989 3.711457 9.271937 8.863345 7.854814 9.630748 10.306298 9.542838 6.667001 10.091695 4.622626 10.996128 10.155529 4.706244 3.397779 2.534206 3.470425 3.798775 1.511147 0.000000 5.822452 6.335420 4.020222 9.186240 8.842849 7.876192 9.338072 10.328887 9.683397 6.550349 10.238908 4.501300 11.279166 10.164763 4.676168 3.512260 2.946246 3.691755 3.898654 2.539763 1.331877 0.000000 3.979005 2.631324 8.529979 2.175620 1.083724 2.193120 2.673075 3.507254 2.184712 2.689699 2.763202 5.019676 4.260610 2.760238 6.324376 5.548421 6.855927 7.329545 5.001656 7.965958 8.725076 8.579738 0.000000 2.418409 3.284083 6.688110 2.220525 2.242159 1.082608 3.516879 2.674968 2.766881 2.153198 4.019270 3.867714 4.977460 4.965370 4.653306 4.527343 5.492942 5.641048 4.637522 6.678716 7.839601 8.030949 3.093055 0.000000 4.044544 2.469575 8.302066 2.179728 2.726997 2.838462 1.089465 3.486731 4.147431 2.831783 4.984763 4.854884 6.434793 4.977813 5.893107 5.901427 7.124087 7.193760 5.826988 8.464080 9.101029 8.707031 2.388368 3.868684 0.000000 5.247859 4.102747 9.585282 2.142797 3.092097 3.526429 1.094607 2.748264 4.167004 4.124291 5.014458 6.280105 6.288209 5.223666 7.153759 7.380130 8.559423 8.526735 7.341858 9.921842 10.684450 10.371371 3.125052 4.340791 1.768847 0.000000 4.145796 3.464876 8.119118 2.159709 3.466331 3.078687 1.094871 2.802847 4.758616 3.322691 5.859575 5.059916 7.158413 6.224510 5.692046 6.359342 7.403386 7.145245 6.648297 8.846822 9.625888 9.304686 3.647864 3.801600 1.771268 1.769291 0.000000 5.565107 5.314728 9.893792 2.153140 3.076936 3.469873 2.810758 1.094862 3.351131 4.742358 4.373316 6.921804 5.186328 5.263504 7.618985 7.897377 8.952471 8.900576 7.912614 10.242055 11.291491 11.274562 3.832978 3.669071 3.793069 2.581956 3.207860 0.000000 4.628118 5.021033 8.765736 2.185393 2.812338 2.709740 3.489068 1.090612 2.829484 4.119489 4.066926 6.070354 4.731958 5.263928 6.676789 6.896648 7.833547 7.811634 6.986008 9.040831 10.224165 10.386206 3.853000 2.396459 4.340382 3.774573 3.785277 1.769859 0.000000 4.605156 4.885912 8.543999 2.152188 3.500929 3.068839 2.743604 1.094254 4.128118 4.120672 5.391250 5.900139 6.287429 6.324469 6.316006 7.039639 7.941540 7.655202 7.372206 9.303158 10.391350 10.387302 4.315612 3.082892 3.766660 3.034683 2.568248 1.769633 1.767210 0.000000 4.845413 4.929388 9.128536 2.882515 2.182232 2.813160 4.321570 2.841924 1.086879 4.172984 2.082223 6.237459 2.637490 3.489479 7.185351 6.629317 7.673814 8.061368 6.270343 8.655982 9.794727 10.043602 3.113927 2.577611 4.774292 4.610428 5.026300 3.178802 2.219789 3.821616 0.000000 2.077529 2.328502 4.219438 4.966330 5.054471 3.939447 4.922315 6.126512 6.252645 2.503686 7.139079 1.090301 8.427872 7.252961 2.188447 2.151794 3.072917 3.104957 2.911253 4.454766 4.942938 4.525170 4.895276 4.373847 4.408856 5.981104 4.787082 7.027821 6.434842 6.093974 6.623609 0.000000 7.198067 6.875993 11.143588 5.835681 4.535560 5.555218 7.010799 6.127155 3.204338 6.483451 2.154368 8.317701 1.096645 2.791926 9.509237 8.162719 9.207216 10.038017 7.243389 9.779872 10.748652 11.093953 4.787652 5.484041 7.094943 7.151595 7.937112 6.189721 5.598331 7.172158 3.406660 8.651979 0.000000 6.858711 6.821145 10.917111 5.054810 4.088103 4.989071 6.369871 4.939763 2.610064 6.205326 2.170007 8.158327 1.092415 3.482322 9.178135 8.253827 9.258886 9.859320 7.617031 9.999124 11.119405 11.485460 4.694699 4.738227 6.720017 6.458955 7.189186 4.951837 4.262460 5.945567 2.297723 8.570104 1.775186 0.000000 7.816693 7.271066 12.093331 5.613220 4.537315 5.804953 6.653744 5.691709 3.205746 6.923951 2.154782 9.053088 1.096599 2.790094 10.227666 9.158871 10.285404 10.966055 8.344981 11.032834 12.006294 12.239291 4.815471 5.854719 6.873986 6.529929 7.616867 5.446626 5.293678 6.771390 3.411033 9.283068 1.756748 1.775071 0.000000 5.718452 4.284451 10.080228 4.026242 2.715382 4.057785 4.480531 5.083239 2.720318 4.517046 2.186832 6.631494 3.493175 1.089940 8.045648 6.815844 8.129173 8.858054 5.885785 9.007110 9.658325 9.544481 2.041159 4.744282 4.119470 4.590282 5.538321 5.124369 5.254220 6.047182 3.796079 6.492405 3.797822 4.337102 3.802146 0.000000 6.574728 5.515849 10.666143 5.324143 3.860267 5.074520 6.063195 6.182938 3.244271 5.584153 2.145996 7.464328 2.773813 1.096332 8.876437 7.331969 8.552081 9.467641 6.212139 9.194319 9.878826 9.943691 3.488690 5.480236 5.778163 6.215807 7.091699 6.256859 6.067780 7.209763 4.117213 7.495360 2.585599 3.779881 3.119343 1.769802 0.000000 7.229042 5.981821 11.637716 5.061389 3.846191 5.329646 5.626479 5.736369 3.236465 6.071566 2.146253 8.257783 2.784856 1.096388 9.623584 8.411232 9.688027 10.429392 7.453919 10.503930 11.220689 11.192246 3.509140 5.836158 5.483860 5.470201 6.710810 5.508924 5.775126 6.794654 4.113473 8.196584 3.140224 3.786649 2.595693 1.769258 1.755792 0.000000 2.447032 4.447059 2.825494 5.559350 5.994147 4.476926 5.951427 6.076185 6.892655 3.718852 8.030160 2.172877 9.035318 8.658265 1.092873 3.087156 3.086759 2.137748 4.428158 4.443292 5.496202 5.634134 6.363435 4.226821 5.975149 7.014794 5.520452 7.146219 6.081202 5.730322 6.784604 2.974252 9.324888 8.810632 9.985466 8.158812 8.963061 9.630287 0.000000 3.157634 4.424631 2.745785 6.207382 6.679951 5.271336 6.193295 6.963851 7.807295 4.154146 8.884419 2.203860 10.056719 9.263209 1.090917 3.247129 3.233203 2.159810 4.612752 4.593417 5.194850 4.933973 6.798201 5.353666 5.988938 7.251493 5.677455 7.958226 7.200872 6.585509 7.901057 2.385011 10.344213 9.982147 10.957250 8.588500 9.568141 10.208011 1.768587 0.000000 2.765065 3.081330 5.515449 5.105110 4.296973 3.675994 5.787213 6.230896 4.825639 2.885708 5.308516 2.875364 6.302882 5.442053 4.192582 2.130917 3.274115 4.348102 1.095075 3.985373 4.789425 4.982253 4.187604 3.811571 5.344224 6.720365 6.186294 7.077750 6.108226 6.675663 5.225883 3.276204 6.183192 6.522073 7.278272 5.031195 5.291887 6.525360 4.562367 5.044086 0.000000 4.038035 4.457036 5.130770 6.837245 6.062947 5.402248 7.407728 7.964304 6.555276 4.443301 6.918019 3.530604 7.805226 6.917365 4.559598 2.149211 2.729222 4.141593 1.089798 2.811616 3.314027 3.640254 5.869880 5.480241 6.870800 8.366750 7.722373 8.837499 7.827200 8.337664 6.936255 3.891576 7.519614 8.047524 8.785315 6.512684 6.581850 7.986010 5.149441 5.369452 1.777850 0.000000 3.430855 3.066305 5.443812 5.904986 5.238106 4.660721 6.172684 7.219991 6.051637 3.461066 6.476910 2.878725 7.629079 6.279195 4.228601 2.121707 3.229911 4.310958 1.095268 3.897343 4.158076 3.912691 4.828129 5.071518 5.476873 7.108964 6.494527 8.022395 7.318814 7.572716 6.617696 2.759191 7.521333 7.987348 8.510598 5.632584 6.123739 7.290367 4.956542 4.804292 1.756390 1.777318 0.000000 5.364900 6.885246 2.691436 8.919230 8.633071 7.448147 9.508678 9.690346 9.167507 6.503515 9.858769 4.455344 10.613321 10.235358 4.136207 3.376061 2.123286 2.705721 4.171192 1.095716 2.127230 3.250317 8.758031 7.151755 9.207054 10.586482 9.423137 10.741806 9.444981 9.694230 9.182474 5.178982 10.417612 10.528507 11.681418 9.874822 10.035762 11.328910 4.552929 4.850319 4.858758 3.818222 4.941426 0.000000 4.952568 6.140896 3.955835 8.265679 7.712406 6.750267 8.931417 9.161023 8.132286 5.848733 8.645238 4.225034 9.366481 8.901162 4.514067 2.793297 2.138065 3.428403 2.959976 1.095658 2.128993 3.214007 7.742069 6.533318 8.547372 9.964757 9.044233 10.149907 8.891643 9.356864 8.259974 4.891818 9.065066 9.395194 10.419914 8.589904 8.583920 9.992776 4.988262 5.368138 3.601967 2.306841 3.795553 1.747782 0.000000 6.797602 7.681709 4.464010 10.250130 9.773747 8.804229 10.661505 11.264382 10.365153 7.666151 10.846141 5.675189 11.667934 10.899245 5.718894 4.393228 3.494173 4.398754 4.650095 2.195316 1.088162 2.091536 9.638906 8.740543 10.131232 11.709436 10.682924 12.250618 11.127825 11.375174 10.598724 6.023670 11.340179 11.789399 12.686636 10.456152 10.541024 11.965300 6.449204 6.218351 5.592729 3.982858 5.033963 2.480064 2.523020 0.000000 6.820112 7.138737 4.917862 10.094220 9.726578 8.824944 10.162291 11.286694 10.586777 7.467507 11.082554 5.482150 12.138104 10.904329 5.660991 4.543748 4.030761 4.704775 4.789916 3.518185 2.106517 1.084921 9.386035 9.037010 9.466668 11.171064 10.136976 12.206917 11.382500 11.352710 11.000923 5.380941 11.919614 12.399384 13.073923 10.253564 10.642175 11.906114 6.648770 5.806224 5.881865 4.465989 4.654838 4.137017 4.109953 2.421766 0.000000 5.051019 5.442635 3.755410 8.342295 8.094401 7.106937 8.393912 9.511543 9.044969 5.722078 9.666703 3.673285 10.795190 9.588100 3.925984 2.939631 2.638841 3.226973 3.470674 2.823388 2.119311 1.085771 7.811065 7.345000 7.750439 9.423406 8.323437 10.440545 9.649869 9.535819 9.433912 3.548683 10.702379 11.009427 11.728597 8.900517 9.466047 10.596221 4.957368 4.085639 4.539715 3.522325 3.345701 3.613476 3.550516 3.074427 1.849875 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:.4486,-.9731,-.2876;-.5518,-.5541,1.7018;4.9404,-1.478,-1.2903;-3.0894,-1.6754,.1665;-3.1483,-.1706,.2382;-1.8736,-.8528,-.2865;-3.0363,-2.4502,1.4687;-3.8248,-2.416,-.9352;-3.9478,.6643,-.6848;-.6359,-.7724,.5051;-4.5983,1.8,-.383;1.7773,-.8964,.3026;-5.3758,2.5462,-1.4376;-4.6346,2.4413,.9794;2.7109,-1.8862,-.3895;2.3867,.4681,.055;3.5857,.3717,-.5598;3.8952,-1.0406,-.8139;1.6937,1.6984,.517;4.5391,1.4726,-.9073;5.4757,1.875,.2082;5.4665,1.4102,1.4563;-3.0268,.2134,1.2443;-1.7155,-.8259,-1.3572;-2.5494,-1.8914,2.2672;-4.0557,-2.6865,1.7899;-2.5004,-3.3952,1.3326;-4.874,-2.5562,-.6555;-3.795,-1.8908,-1.8906;-3.3807,-3.4055,-1.0801;-4.001,.3121,-1.7117;1.6917,-1.0841,1.3732;-4.9922,3.5674,-1.5502;-5.3294,2.0517,-2.4106;-6.4292,2.6405,-1.1477;-4.0612,1.9034,1.7343;-4.2479,3.4656,.9239;-5.6699,2.5199,1.3315;2.2408,-2.3118,-1.2796;3.0309,-2.7083,.2522;.6894,1.7562,.0842;2.243,2.603,.2571;1.5647,1.6625,1.604;5.1418,1.163,-1.7683;3.9866,2.3607,-1.2338;6.212,2.6247,-.0746;6.1813,1.7673,2.1901;4.7523,.6631,1.7892; 0.4853551 0.1189918 0.1063884 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= 1.08D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.46D-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= 1206 1206 1206 1206 1206 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.645923106879 -965.701684463124 -0.055761356246 -965.701738526603 -0.000054063479 -965.701893706667 -0.000155180063 -965.701912247023 -0.000018540356 -965.701915693558 -0.000003446536 -965.701915798486 -0.000000104927 -965.701915826959 -0.000000028474 -965.701915827532 -0.000000000573 -965.701915827735 -0.000000000203 -965.701915827531 0.000000000204 -965.701915828 11 9.610685028538e+02 -5.793717843179e+03 2.093709014292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT27310.400S 2024-10-10T06:47:11.000 -19.17535 -19.12034 -19.11920 -10.31058 -10.26458 -10.24151 -10.20709 -10.19777 -10.18582 -10.18469 -10.18347 -10.17742 -10.17676 -10.17665 -10.17546 -10.16696 -10.16022 -10.15850 -10.15531 -10.15449 -10.15395 -10.15361 -1.10985 -1.04625 -1.02662 -0.88333 -0.87080 -0.80566 -0.80180 -0.76147 -0.74452 -0.73188 -0.70867 -0.68942 -0.68569 -0.67930 -0.67091 -0.63000 -0.57843 -0.56650 -0.56052 -0.55395 -0.53469 -0.51528 -0.49972 -0.49065 -0.47940 -0.47456 -0.46843 -0.46364 -0.45243 -0.45120 -0.44046 -0.42959 -0.42734 -0.42269 -0.42008 -0.41448 -0.40614 -0.39774 -0.39659 -0.39062 -0.38841 -0.38153 -0.38010 -0.37829 -0.37616 -0.37205 -0.36626 -0.36212 -0.35657 -0.35085 -0.34877 -0.32659 -0.31984 -0.31330 -0.29594 -0.28143 -0.27115 -0.26780 -0.26176 -0.22735 -0.06161 -0.01693 0.00029 0.00281 0.01016 0.01525 0.01717 0.02133 0.02393 0.02906 0.03074 0.03428 0.04116 0.04277 0.04653 0.04977 0.05168 0.05571 0.05747 0.05960 0.06378 0.06630 0.06958 0.07147 0.07292 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0.94672 0.94970 0.95518 0.96497 0.97057 0.97959 0.98508 0.98558 0.99430 0.99750 1.00069 1.00383 1.01020 1.01187 1.02118 1.02232 1.03304 1.03707 1.04161 1.04383 1.04604 1.05621 1.06094 1.06444 1.06993 1.07278 1.08256 1.08633 1.09480 1.09813 1.10222 1.10728 1.11006 1.11120 1.11969 1.12261 1.12308 1.12586 1.12841 1.13803 1.14345 1.14663 1.14851 1.15186 1.15376 1.15737 1.15956 1.16563 1.16756 1.17067 1.17713 1.18340 1.18470 1.19028 1.19173 1.19536 1.19823 1.20495 1.20765 1.21186 1.22095 1.22694 1.23315 1.23403 1.23980 1.24106 1.25420 1.25658 1.26538 1.26859 1.26981 1.27314 1.27888 1.28392 1.28928 1.29472 1.29886 1.30211 1.30510 1.30752 1.31379 1.31954 1.32623 1.32902 1.33090 1.33785 1.33927 1.34368 1.34556 1.35335 1.35434 1.36113 1.36586 1.36763 1.36837 1.37352 1.38100 1.38658 1.38979 1.38985 1.39257 1.40082 1.40253 1.40766 1.41270 1.42195 1.42532 1.43033 1.43667 1.44083 1.44376 1.45163 1.45311 1.45893 1.46149 1.47000 1.47525 1.47635 1.48208 1.48426 1.48547 1.49718 1.49862 1.50574 1.51339 1.51987 1.52605 1.52921 1.53537 1.53651 1.54443 1.54769 1.55717 1.56209 1.56649 1.57343 1.57764 1.58059 1.59112 1.59193 1.59994 1.60633 1.61031 1.61787 1.62085 1.63001 1.63312 1.64934 1.65313 1.66014 1.66665 1.67355 1.67695 1.67842 1.68621 1.69279 1.69338 1.70364 1.71612 1.71662 1.73196 1.73611 1.74222 1.75491 1.75882 1.76692 1.76831 1.77520 1.78060 1.79841 1.80659 1.81568 1.82149 1.82996 1.83561 1.84750 1.84836 1.85712 1.86778 1.87747 1.88060 1.88471 1.89461 1.91069 1.91682 1.92024 1.93466 1.94131 1.94509 1.95110 1.96083 1.96650 1.98060 1.98791 1.99626 2.00442 2.01032 2.02108 2.02920 2.03433 2.04197 2.04907 2.05784 2.06207 2.06643 2.07480 2.08893 2.09594 2.10645 2.11356 2.11624 2.13818 2.14027 2.15186 2.15839 2.16338 2.17018 2.18173 2.18815 2.19333 2.19691 2.21014 2.22125 2.22387 2.23567 2.24610 2.25302 2.26543 2.26822 2.27485 2.28395 2.29302 2.30256 2.31999 2.32971 2.33859 2.35496 2.36444 2.37358 2.38328 2.39079 2.40224 2.41914 2.42169 2.42732 2.44125 2.45252 2.46034 2.47462 2.49436 2.51295 2.53025 2.54159 2.55415 2.55657 2.57414 2.59513 2.60948 2.62439 2.64911 2.65379 2.66926 2.69202 2.69415 2.70811 2.70992 2.76425 2.77618 2.78011 2.78534 2.79906 2.81368 2.81696 2.82822 2.83031 2.83682 2.84425 2.85001 2.86095 2.86812 2.88019 2.88352 2.88792 2.89201 2.89607 2.90793 2.91388 2.91522 2.92263 2.93055 2.93512 2.94278 2.94888 2.95488 2.96626 2.97108 2.97367 2.98479 2.98789 2.99296 2.99944 3.00102 3.00382 3.00679 3.01429 3.01639 3.02226 3.02623 3.03845 3.03958 3.05114 3.05561 3.06286 3.07002 3.07820 3.08173 3.08515 3.09039 3.09607 3.10330 3.11265 3.11683 3.12579 3.13646 3.13833 3.15320 3.16110 3.16877 3.18531 3.18836 3.19302 3.20104 3.20768 3.20988 3.22177 3.22987 3.23413 3.24027 3.24313 3.25006 3.25849 3.26115 3.26209 3.27087 3.27421 3.27904 3.28594 3.29116 3.29364 3.30518 3.30913 3.31483 3.32487 3.33241 3.33852 3.34526 3.34627 3.35409 3.35854 3.36590 3.37008 3.37920 3.37990 3.38544 3.39620 3.40493 3.41074 3.41990 3.43346 3.44116 3.44432 3.45488 3.46440 3.47431 3.50038 3.50405 3.51193 3.51745 3.52496 3.53332 3.54369 3.54689 3.56083 3.56722 3.57444 3.58006 3.58593 3.59550 3.60637 3.61547 3.62419 3.63513 3.64277 3.64974 3.65275 3.66716 3.68203 3.68724 3.69279 3.69625 3.70370 3.71026 3.71998 3.72726 3.73168 3.74480 3.75537 3.76358 3.76930 3.78552 3.80114 3.80986 3.82073 3.82604 3.84225 3.86336 3.86709 3.88186 3.88428 3.89468 3.90649 3.90987 3.92338 3.93116 3.94466 3.95285 3.95984 3.96237 3.97998 3.98649 3.99469 4.00377 4.01043 4.02313 4.04433 4.05600 4.06847 4.07980 4.08466 4.08673 4.11552 4.12185 4.13666 4.14761 4.16153 4.16947 4.17212 4.18922 4.19134 4.22014 4.24913 4.25041 4.25559 4.26319 4.28583 4.29126 4.30331 4.31508 4.32123 4.32256 4.33255 4.34225 4.34781 4.35336 4.35812 4.36266 4.36817 4.37227 4.37733 4.38117 4.38333 4.39116 4.39628 4.40156 4.40865 4.41111 4.41548 4.42571 4.43306 4.44600 4.44809 4.44961 4.46529 4.46954 4.47764 4.49132 4.49775 4.50446 4.50728 4.51871 4.52647 4.52829 4.54096 4.54673 4.54998 4.55537 4.56687 4.56911 4.57230 4.57434 4.58745 4.59722 4.62282 4.63280 4.63605 4.64754 4.64962 4.66070 4.66949 4.67295 4.68515 4.69606 4.70891 4.72436 4.72885 4.74678 4.76145 4.76986 4.77573 4.78728 4.79722 4.80058 4.81211 4.81299 4.84318 4.85979 4.87461 4.88874 4.90669 4.91992 4.95478 4.97805 4.99149 5.01266 5.02579 5.08973 5.10032 5.11099 5.11716 5.12078 5.17519 5.22017 5.23429 5.29950 5.31236 5.34435 5.36125 5.39639 5.41472 5.42566 5.43875 5.46776 5.48580 5.49595 5.52574 5.54066 5.54585 5.55645 5.56278 5.59589 5.61271 5.62349 5.63792 5.65855 5.69133 5.69815 5.72666 5.73362 5.73897 5.74769 5.75705 5.76467 5.76834 5.78041 5.78341 5.80208 5.80701 5.81647 5.82311 5.82723 5.84857 5.85245 5.86460 5.88382 5.90503 5.91586 5.93374 6.01764 6.02893 6.12606 6.12966 6.16348 6.19332 6.29349 6.34358 6.44049 6.61178 6.62821 6.69717 6.95292 7.07407 7.10706 7.12226 7.14117 7.17120 7.18606 7.19401 7.19989 7.22575 7.23167 7.23696 7.25762 7.27490 7.28241 7.29140 7.30369 7.30906 7.31900 7.34125 7.36405 7.37000 7.37329 7.38159 7.40142 7.41321 7.43370 7.44131 7.45623 7.46349 7.46796 7.48305 7.50265 7.50323 7.50487 7.56802 7.57407 7.59538 7.60919 7.61605 7.64688 7.65885 7.67330 7.69505 7.69585 7.71572 7.72256 7.74751 7.75863 7.78291 7.79166 7.79609 7.80257 7.82837 7.83845 7.85276 7.87337 7.92918 7.93764 7.94593 7.96850 7.99716 8.02289 8.03594 8.04947 8.05385 8.06449 8.09088 8.09931 8.10662 8.11461 8.12309 8.13234 8.13964 8.15666 8.16723 8.18074 8.21755 8.23653 8.28126 8.30080 8.34576 8.40942 8.42062 8.43531 8.45986 8.48772 8.61108 8.61417 8.62636 8.64661 8.70366 8.74648 8.76078 8.87752 9.03590 9.30908 14.40513 14.43912 14.44541 14.45514 14.46884 14.48773 14.61583 14.66253 14.69210 14.79567 14.80441 14.97706 15.03855 15.09618 15.21276 24.16068 24.24208 24.26297 24.33901 24.44947 24.45404 24.45932 24.52838 24.53481 24.57216 24.59919 24.66461 24.67144 24.76805 25.10711 25.15040 25.66570 25.72476 25.76867 50.25081 50.41017 50.49796 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 -0.526445 -0.792367 -0.898550 0.265662 0.428251 -0.204915 -0.564904 -0.508126 -0.561337 0.423748 0.330362 0.293367 -0.561384 -0.580063 0.096054 0.391812 0.506768 -0.154289 -0.565274 -0.389430 -0.258278 -0.475488 0.144174 0.134383 0.165413 0.150074 0.154637 0.155190 0.162775 0.151887 0.152393 0.175749 0.168080 0.141320 0.169095 0.164789 0.167833 0.166711 0.196305 0.176113 0.218702 0.159316 0.186406 0.164337 0.171452 0.150424 0.170246 0.187025 -0.00000 -5.7503 2.7725 -0.2580 6.3890 -155.5148 -126.5750 -138.8575 15.7433 12.9831 -4.2017 -15.1990 13.7408 1.4582 15.7433 12.9831 -4.2017 -239.6909 -2.2162 -9.1994 -17.4090 109.3461 57.1140 -7.9539 4.5275 3.2872 -33.1318 -12146.8841 -2306.5373 -934.6579 487.3715 276.9847 9.0567 -29.1803 34.3278 7.1143 -2181.8792 -2020.5226 -562.9867 -144.8080 5.8158 29.9769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin_S CONF138water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7019158 RMSD=4.469e-09 Dipole=2.3532556,-0.3361169,0.8169941 Quadrupole=-12.9722386,3.2553772,9.7168613,-6.6826762,-12.1632508,-5.2249257 PG=C01 [X(C19H26O3)] 0 -0.4308175997 0.0213785443 -0.9475169619 0 0.5765867385 1.8283998966 -0.0234799619 0 -4.9360555099 -0.961988983 -1.363081237 0 3.0222205582 0.8105340968 -1.7661470512 0 3.2166350028 0.4241326365 -0.3218436966 0 1.8924245434 0.0801476754 -1.0243645377 0 2.8814303439 2.283281881 -2.0979345793 0 3.7020324569 0.0165877599 -2.8663673969 0 4.1010503398 -0.6756064765 0.1215521463 0 0.6566159441 0.7589729491 -0.6038161364 0 4.8480153893 -0.7069074915 1.2373771348 0 -1.7548819691 0.5060092107 -0.5845759282 0 5.7041733572 -1.9058831825 1.5582401059 0 4.9240942587 0.3966527639 2.2597220362 0 -2.7651491421 0.1099292182 -1.658213124 0 -2.2344142806 -0.1688899846 0.6840479562 0 -3.4287901599 -0.7734154899 0.5031858831 0 -3.8619516258 -0.5989000527 -0.8885717127 0 -1.4387099768 -0.074690872 1.9351377864 0 -4.2734384488 -1.4772761028 1.5195329494 0 -5.1845999768 -0.5756904862 2.3198406444 0 -5.2343883576 0.7539226059 2.2602918538 0 3.117008662 1.260264007 0.3603715154 0 1.7518664593 -0.9535929222 -1.3136104114 0 2.4366709145 2.8538788499 -1.2833534308 0 3.8707098782 2.7021832008 -2.3077273745 0 2.2637217522 2.418985319 -2.9916698404 0 4.7302866516 0.3680464364 -3.0001351776 0 3.7329758949 -1.0535484142 -2.6583150083 0 3.1718452556 0.1612697174 -3.8126026918 0 4.1358487198 -1.5439516643 -0.5311899239 0 -1.7011186678 1.5855880793 -0.4418376431 0 5.4165032494 -2.3387820193 2.5238874974 0 5.6261714047 -2.6837461636 0.7952099795 0 6.7577603317 -1.6157994385 1.6495362591 0 4.2940808222 1.2553330756 2.0279468575 0 4.6328330428 0.0169731047 3.246106222 0 5.9574411199 0.7499828134 2.356772751 0 -2.323742921 -0.5889903065 -2.3730861122 0 -3.1671594058 0.9574872754 -2.2151089343 0 -0.4276229217 -0.4634752635 1.7747042833 0 -1.9000608899 -0.6191011964 2.7588072172 0 -1.3281918279 0.9762071113 2.2232539805 0 -4.890203587 -2.2273026492 1.0119364312 0 -3.6382624335 -2.035394767 2.2163270605 0 -5.8458092677 -1.1024506268 3.0049846899 0 -5.9236318048 1.3149668961 2.8825675844 0 -4.595605649 1.326659829 1.5948382715