Gaussian 16 GINC-CIBELES07 APULGAR Optimization Cypermethrin-theta CONF28 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0369,-4.5115,1.0428;3.8313,-5.1796,-1.6477;-1.7049,-.612,-.8494;-.803,-1.2279,1.1122;-1.3522,4.3189,.164;-4.7996,-1.634,-1.5091;1.8064,-.5219,-.5391;1.6901,-1.9956,-.2791;.5197,-1.2518,-.8822;1.869,.4036,.6507;2.6167,-.023,-1.7122;2.4053,-2.9906,-1.0883;-.6972,-1.0573,-.0697;3.007,-4.0767,-.6184;-2.9432,-.3133,-.2294;-3.2016,1.1813,-.2173;-3.9769,-1.0505,-.9601;-2.1315,2.0497,-.0445;-4.4939,1.6801,-.3077;-2.3626,3.4158,.0447;-4.7088,3.0477,-.2255;-3.6522,3.9215,-.0439;-.2348,4.0214,.8903;.9894,4.4031,.3601;-.3052,3.4219,2.1422;2.1476,4.1919,1.0932;.8617,3.2061,2.8583;2.0908,3.5899,2.3412;1.5574,-2.2581,.7642;.3348,-1.3853,-1.9423;1.4637,1.387,.4045;2.9093,.5509,.9444;1.3342,.0252,1.5184;2.5019,-.6326,-2.6076;3.6781,-.0001,-1.4607;2.3141,.9923,-1.9718;2.4565,-2.8397,-2.1595;-2.9411,-.6824,.8024;-1.1161,1.6814,.013;-5.335,1.0151,-.453;-5.7154,3.4355,-.3028;-3.8144,4.989,.0207;1.0253,4.8737,-.6137;-1.2608,3.1321,2.5598;3.1002,4.4963,.68;.8049,2.7399,3.8329;2.9966,3.4211,2.9075; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500846/Gau-626151.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500846/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-theta CONF28 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7174 1.7191 1.3497 1.4167 1.1988 1.3604 1.3656 1.1484 1.501 1.5186 1.5087 1.5105 1.5122 1.4685 1.0839 1.4761 1.0843 1.0918 1.091 1.0872 1.0892 1.0911 1.0908 1.3276 1.083 1.5168 1.4648 1.0959 1.3889 1.3882 1.3884 1.0816 1.3868 1.082 1.388 1.3831 1.0815 1.0817 1.3876 1.3898 1.3869 1.0821 1.386 1.0824 1.3868 1.082 1.3877 1.0819 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.9886 120.6518 117.9586 120.0267 120.5377 115.9644 112.8115 122.1435 114.4584 119.3698 114.0917 115.2091 120.7211 115.1161 118.904 117.4707 114.4452 111.0572 109.5495 113.3009 107.0399 108.1144 107.5292 113.3934 110.4717 110.0879 107.6848 107.2234 107.7656 125.4516 118.2707 116.2776 123.4121 109.9355 126.6302 114.1049 123.8743 122.0208 111.1079 107.0007 109.8394 112.3126 108.9471 107.5489 119.0687 120.8042 120.0441 119.6679 121.1305 119.1991 119.6552 120.771 119.57 122.3574 116.9856 120.6002 120.8215 119.5804 119.5981 119.2082 119.6742 121.1152 117.3089 122.1125 120.5013 119.5302 119.5252 120.9391 119.3373 120.5119 120.1491 120.5035 119.3756 120.1199 120.6715 119.2381 120.0887 119.4518 120.3126 120.2356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.5418 estimate D2E/DX2|estimate D2E/DX2 181.3423 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.9958 -177.392 109.7669 -127.3049 -10.8494 -35.8211 146.9094 138.2676 -44.9156 -140.9281 6.0464 3.5355 150.51 0.7706 144.8879 -141.2234 2.8939 -151.7665 90.2039 -29.8578 -81.7689 160.2015 40.1399 61.3206 -56.709 -176.7707 39.4146 -81.5694 159.5284 -29.5533 -150.5374 90.5605 -174.4301 64.5858 -54.3163 136.9029 -8.1655 -5.0049 -150.0734 139.0374 -40.874 -149.2132 30.8754 -7.7103 172.3783 122.1769 -56.1461 -168.2418 13.4352 -22.1636 159.5134 0.5471 -179.5288 -179.5399 0.3842 -35.7099 147.602 -155.5247 27.7873 85.4317 -91.2564 -176.356 4.2294 0.3579 -179.0568 176.7077 -4.0008 0.0518 179.3433 -177.4896 -0.3165 1.9364 179.1095 -0.5133 179.5866 -179.8133 0.2866 177.1842 -2.2605 -0.1362 -179.5809 0.5536 179.9901 -179.5463 -0.1098 176.3783 -2.782 -0.4926 -179.6528 -176.8015 2.7324 -0.0842 179.4497 0.7439 -179.6107 179.892 -0.4626 0.4192 179.9609 -179.1164 0.4253 -0.4143 179.616 179.943 -0.0267 -0.1723 179.7974 -179.7102 0.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 774 A 746 A 1194 774 2789.8469545789 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.35D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 8.99D-07 NBFU= 743 Berny optimization. local minimum Step number 31 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00073 0.00274 0.00453 0.00634 0.01065 0.01585 0.01702 0.01911 0.02020 0.02069 0.02107 0.02214 0.02247 0.02253 0.02256 0.02258 0.02259 0.02260 0.02263 0.02265 0.02275 0.02277 0.02284 0.02293 0.02349 0.02388 0.02443 0.02526 0.02837 0.03047 0.03070 0.03716 0.04307 0.04467 0.05284 0.05520 0.05576 0.05861 0.05888 0.06142 0.06336 0.07498 0.08368 0.09022 0.09735 0.10289 0.12550 0.13094 0.15605 0.15828 0.15917 0.15964 0.15993 0.15999 0.16000 0.16001 0.16002 0.16003 0.16006 0.16008 0.16049 0.16061 0.16120 0.16205 0.16646 0.18533 0.18622 0.20393 0.21932 0.21979 0.22050 0.22245 0.22514 0.23155 0.23559 0.23617 0.24194 0.24677 0.24893 0.25037 0.25081 0.25605 0.26320 0.27652 0.29353 0.30647 0.31327 0.31547 0.32533 0.33470 0.33804 0.34269 0.34572 0.34698 0.34718 0.34781 0.34919 0.35332 0.35468 0.35548 0.35629 0.35648 0.35740 0.35757 0.35766 0.35772 0.35787 0.35812 0.35821 0.35856 0.36086 0.36346 0.36633 0.38494 0.42193 0.43132 0.43297 0.43462 0.44227 0.47364 0.47671 0.47689 0.47865 0.47879 0.48015 0.48413 0.51176 0.52330 0.54252 0.58127 0.62764 1.04535 1.35861 1.38646 -8.18177511e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29746 3.30232 2.58150 2.73921 2.28329 2.59897 2.61775 2.17640 2.85904 2.89877 2.86587 2.86843 2.89053 2.78237 2.04730 2.79009 2.04608 2.06647 2.06676 2.05721 2.06197 2.06772 2.06664 2.51889 2.04788 2.87565 2.76955 2.06862 2.64413 2.63015 2.62893 2.04199 2.64041 2.04614 2.64148 2.62122 2.04785 2.04633 2.63034 2.63466 2.63364 2.04677 2.63186 2.04625 2.63375 2.04849 2.63599 2.04824 2.04761 2.03899 2.12224 2.05167 2.09620 2.09525 2.02191 1.97774 2.14567 1.99014 2.08120 1.97450 2.01668 2.10584 2.01821 2.06819 2.05679 1.99431 1.93438 1.91046 1.96526 1.87633 1.88699 1.88772 1.97352 1.92150 1.91763 1.88453 1.87928 1.88477 2.19211 2.06384 2.02724 2.15235 1.91975 2.21055 1.98997 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0.00001 -0.00001 0.00010 0.00018 0.00011 0.00019 0.00013 0.00021 0.00013 0.00012 0.00005 0.00004 -0.00007 -0.00008 0.00001 -0.00000 -0.00003 -0.00007 -0.00003 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00004 -0.00001 -0.00000 0.00005 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.29745 3.30232 2.58155 2.73921 2.28328 2.59900 2.61775 2.17640 2.85899 2.89877 2.86587 2.86845 2.89058 2.78237 2.04730 2.79007 2.04608 2.06647 2.06676 2.05721 2.06197 2.06772 2.06663 2.51889 2.04788 2.87565 2.76955 2.06862 2.64410 2.63018 2.62894 2.04199 2.64039 2.04614 2.64145 2.62124 2.04785 2.04633 2.63033 2.63466 2.63364 2.04677 2.63185 2.04625 2.63374 2.04849 2.63599 2.04824 2.04761 2.03896 2.12224 2.05171 2.09618 2.09528 2.02189 1.97771 2.14567 1.99017 2.08118 1.97449 2.01667 2.10589 2.01822 2.06814 2.05679 1.99433 1.93436 1.91047 1.96527 1.87633 1.88698 1.88772 1.97352 1.92149 1.91763 1.88453 1.87928 1.88478 2.19210 2.06383 2.02725 2.15233 1.91973 2.21059 1.98998 2.16479 2.12841 1.93050 1.86468 1.88128 1.98878 1.90874 1.88628 2.04633 2.13455 2.10197 2.08581 2.10063 2.09672 2.08286 2.10466 2.09566 2.16163 2.01796 2.10288 2.10834 2.08770 2.08714 2.08449 2.07410 2.12457 2.04166 2.12882 2.11028 2.08393 2.07570 2.12352 2.07976 2.09225 2.11116 2.09995 2.08607 2.09713 2.10347 2.08325 2.09645 2.08882 2.09816 2.09620 3.15437 3.15814 0.00657 -3.10197 1.80350 -2.30614 -0.28245 -0.29147 2.89064 2.27693 -0.93881 -2.47394 0.11557 0.05564 2.64514 0.00753 2.53000 -2.47132 0.05116 -2.66500 1.55153 -0.54881 -1.44588 2.77065 0.67032 1.04849 -1.01817 -3.11850 0.66050 -1.44901 2.76055 -0.54608 -2.65559 1.55397 -3.06902 1.10465 -0.96897 2.37114 -0.15349 -0.08888 -2.61351 2.43485 -0.70419 -2.59134 0.55280 -0.14705 2.99710 2.22596 -0.88120 -2.85018 0.32584 -0.30437 2.87165 0.00155 -3.13972 3.14064 -0.00063 -0.93027 2.23928 -3.03121 0.13833 1.13906 -1.97458 -3.11233 0.02247 0.00186 3.13666 3.10864 -0.03482 -0.00414 3.13560 -3.09624 0.00296 0.05213 -3.13186 0.00164 3.14012 -3.13810 0.00037 3.09713 -0.03670 -0.00542 -3.13925 0.00310 3.13671 -3.13537 -0.00177 3.07117 -0.06198 0.00289 -3.13026 -3.07974 0.06604 -0.01517 3.13060 0.01002 -3.13950 -3.14026 -0.00658 0.01470 -3.13316 -3.13112 0.00420 -0.01044 3.13181 3.13912 -0.00181 -0.00205 3.13888 -3.13733 0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001104 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.853007e-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 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7449 1.7475 1.3661 1.4495 1.2083 1.3753 1.3853 1.1517 1.5129 1.534 1.5166 1.5179 1.5296 1.4724 1.0834 1.4765 1.0827 1.0935 1.0937 1.0886 1.0911 1.0942 1.0936 1.3329 1.0837 1.5217 1.4656 1.0947 1.3992 1.3918 1.3912 1.0806 1.3972 1.0828 1.3978 1.3871 1.0837 1.0829 1.3919 1.3942 1.3937 1.0831 1.3927 1.0828 1.3937 1.084 1.3949 1.0839 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8256 121.5954 117.5521 120.1037 120.0492 115.8467 113.316 122.9378 114.0266 119.244 113.1303 115.5474 120.656 115.6351 118.4986 117.8455 114.2658 110.8317 109.4614 112.6012 107.5055 108.1163 108.1584 113.0744 110.0937 109.8722 107.9756 107.6747 107.9893 125.5984 118.2491 116.1524 123.3204 109.9938 126.6552 114.0169 124.0339 121.9491 110.6078 106.8397 107.7885 113.9487 109.3634 108.0765 117.2438 122.3022 120.4346 119.508 120.3556 120.1352 119.3387 120.5887 120.0725 123.8534 115.6206 120.4852 120.799 119.6162 119.5845 119.4335 118.836 121.7289 116.9789 121.9723 120.9102 119.4007 118.9282 121.6692 119.1615 119.8774 120.9606 120.3183 119.5233 120.1568 120.5202 119.3614 120.1174 119.6809 120.2159 120.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.7346 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 0.3785 -177.7298 103.3461 -132.1186 -16.1693 -16.6827 165.6368 130.4473 -53.7989 -141.7464 6.6187 3.1896 151.5547 0.4398 144.9606 -141.5894 2.9313 -152.6956 88.8935 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553550284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.2097113 0.0867239 0.0680418 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= 757 756 756 757 757 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 6.77D-07 NBFU= 743 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= 759 757 757 757 759 MxSgAt= 47 MxSgA2= 47. 1 7.09356736e-01 -1.76350605e+00 -3.53391437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000373651 -0.003537370 0.014266583 0.006910680 -0.009263381 -0.009336149 0.001893358 0.001868238 -0.012386279 -0.000294235 -0.001296891 0.014756351 -0.000811471 0.010772419 -0.005682996 -0.005638082 -0.003839944 -0.003937293 0.003905844 0.005959858 0.000344723 0.004283463 -0.007191058 0.004173077 -0.007543363 -0.000636896 -0.005459750 -0.000300620 0.002672282 0.003568211 0.001612418 0.001237545 -0.003759955 -0.002569971 0.003326273 -0.003530112 0.009299125 -0.002802311 -0.004055307 -0.002954970 0.005100771 -0.001989618 -0.011171211 0.000766168 0.003233822 0.000496134 -0.000336121 0.000833337 0.002505236 0.000455683 0.002867359 0.005391907 -0.002339398 -0.000091391 -0.005152592 -0.002971473 -0.000804637 -0.005654450 -0.003830936 0.000455740 -0.004721470 0.001915662 -0.000151024 -0.001880198 0.005122400 -0.000418778 0.006295778 -0.002299686 0.002845078 0.001127529 0.002761883 -0.004270167 -0.004342421 -0.001294851 0.003373091 0.004665702 0.001400020 -0.001926159 -0.000084578 -0.002107337 0.004526432 0.004234461 -0.000747830 0.002715536 -0.001081780 0.000688285 -0.000382021 -0.001072278 0.000370844 0.000940822 -0.000613238 0.001289665 -0.000443357 0.001990350 0.000175484 0.000185384 -0.001986609 -0.001385711 0.000371113 -0.000344497 -0.001129728 -0.000830795 0.002008864 0.000017909 0.000964806 -0.000726273 0.001993843 -0.000064379 0.000091938 0.000253041 -0.000375443 0.002390351 -0.000625555 -0.000231566 -0.000404663 -0.000523651 0.000159714 -0.000218001 -0.000967209 -0.000135285 -0.001478575 0.000599457 -0.000116878 0.001236079 0.000989847 0.000249696 -0.001323570 0.000101123 -0.000848263 -0.000946152 -0.000028148 -0.001173668 0.001389892 0.000361967 -0.000599393 -0.000052039 -0.000753681 0.001398819 0.001264546 -0.000291502 0.000770971 0.014756351 0.003803049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94379324331 -2050.94380347111 -0.000010227799 -2050.94380349274 -0.000000021626 -2050.94380356025 -0.000000067512 -2050.94380357036 -0.000000010111 -2050.94380357247 -0.000000002109 -2050.94380357300 -0.000000000526 -2050.94380357295 0.000000000049 -2050.94380357286 0.000000000084 -2050.94380357289 -0.000000000024 -2050.94380357 10 2.044035831724e+03 -1.037793758947e+04 3.503158562892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT205475.800S Wed Oct 9 20:21:51 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.392501 0.557272 0.223063 -0.162153 0.011235 -0.236309 0.281860 0.598143 -0.058314 -0.938858 -0.385093 -0.617137 -0.726317 -0.675640 0.578596 0.737641 -0.450335 0.210194 -0.517376 -0.426536 -0.385440 -0.225576 -0.456124 -0.125597 0.103386 -0.012401 -0.022746 -0.176630 0.176439 0.176219 0.163816 0.151928 0.167132 0.132964 0.156304 0.157706 0.145589 0.249011 0.162168 0.147944 0.135223 0.132502 0.129944 0.139976 0.128563 0.129603 0.121659 -0.00000 -101.57718 -101.57538 -19.19872 -19.18252 -19.13880 -14.33330 -10.33089 -10.29792 -10.29742 -10.26080 -10.25510 -10.22776 -10.22585 -10.21756 -10.21617 -10.21563 -10.21262 -10.19765 -10.19648 -10.19619 -10.19604 -10.19469 -10.19323 -10.19297 -10.19279 -10.19071 -10.18600 -10.17415 -9.49157 -9.48967 -7.25646 -7.25466 -7.24623 -7.24592 -7.24424 -7.24404 -1.13800 -1.10198 -1.05404 -0.93227 -0.93120 -0.90965 -0.89068 -0.87564 -0.84810 -0.82534 -0.78562 -0.78462 -0.77243 -0.76749 -0.75474 -0.74096 -0.71339 -0.68433 -0.66046 -0.64014 -0.62885 -0.61410 -0.60999 -0.58623 -0.57758 -0.57420 -0.54364 -0.53427 -0.53228 -0.50970 -0.50732 -0.50290 -0.49901 -0.49462 -0.48850 -0.48326 -0.46825 -0.46498 -0.45658 -0.45427 -0.44689 -0.43981 -0.42996 -0.42735 -0.42371 -0.41834 -0.41618 -0.40738 -0.40348 -0.39632 -0.39577 -0.39041 -0.38626 -0.38334 -0.37671 -0.37246 -0.36749 -0.36316 -0.35650 -0.35225 -0.35001 -0.34230 -0.33987 -0.33551 -0.32624 -0.31494 -0.30630 -0.28053 -0.27563 -0.27385 -0.25598 -0.24422 -0.05013 -0.04340 -0.03548 -0.03305 -0.02157 -0.01942 -0.01730 -0.01059 -0.00278 -0.00184 0.00309 0.00865 0.01257 0.01496 0.01642 0.01973 0.02221 0.02366 0.02882 0.03396 0.03718 0.04042 0.04455 0.04678 0.05216 0.05546 0.05785 0.05919 0.06246 0.06863 0.07325 0.07530 0.07663 0.08224 0.08314 0.08618 0.08770 0.09218 0.09496 0.09545 0.09853 0.10319 0.10447 0.10470 0.10616 0.11079 0.11237 0.11612 0.11838 0.12039 0.12180 0.12431 0.12639 0.12903 0.13443 0.13504 0.13647 0.13919 0.13972 0.14395 0.14685 0.14775 0.15064 0.15136 0.15454 0.15558 0.15806 0.15898 0.16294 0.16637 0.16834 0.17006 0.17168 0.17709 0.18082 0.18216 0.18474 0.18700 0.19038 0.19218 0.19359 0.19525 0.19833 0.20217 0.20390 0.20469 0.20673 0.21135 0.21377 0.21521 0.21783 0.21811 0.22058 0.22436 0.22588 0.22841 0.23099 0.23198 0.23406 0.23540 0.23737 0.23804 0.24104 0.24394 0.24629 0.25275 0.25342 0.25526 0.25764 0.26302 0.26322 0.26471 0.26831 0.26988 0.27132 0.27348 0.27502 0.27556 0.28198 0.28333 0.28457 0.28843 0.28899 0.29190 0.29597 0.29945 0.30276 0.30534 0.30858 0.31225 0.31754 0.31905 0.32071 0.32200 0.32463 0.33095 0.33697 0.33763 0.34051 0.34311 0.34477 0.34706 0.35668 0.36047 0.36051 0.36760 0.37235 0.37847 0.38234 0.38519 0.38658 0.39606 0.39936 0.40279 0.41115 0.41683 0.42164 0.42457 0.43199 0.43864 0.44434 0.44795 0.45201 0.45624 0.46174 0.46665 0.47569 0.48160 0.48553 0.49265 0.49352 0.49797 0.51136 0.51921 0.52459 0.52550 0.53094 0.53399 0.54339 0.54711 0.54988 0.55382 0.55784 0.55846 0.56571 0.56931 0.57594 0.58463 0.58618 0.58736 0.58968 0.60098 0.61055 0.61214 0.61539 0.61946 0.62233 0.62880 0.63140 0.63923 0.64147 0.64811 0.65164 0.65556 0.66039 0.66220 0.66461 0.66829 0.67315 0.67495 0.67817 0.68144 0.68479 0.68621 0.69151 0.69567 0.69793 0.70079 0.70310 0.70736 0.71281 0.71505 0.71691 0.71930 0.72478 0.73072 0.73567 0.73913 0.74202 0.74535 0.74826 0.75528 0.75861 0.76044 0.76441 0.76995 0.78123 0.78512 0.79097 0.79253 0.79452 0.80299 0.81241 0.81431 0.82304 0.82433 0.83071 0.83457 0.84125 0.84586 0.85129 0.85259 0.85738 0.86142 0.86903 0.87560 0.88279 0.88735 0.89013 0.89832 0.90164 0.91332 0.91736 0.91976 0.92709 0.93203 0.93543 0.93679 0.93809 0.94352 0.94879 0.95153 0.95553 0.96206 0.97307 0.98840 1.00005 1.00068 1.00350 1.00881 1.01344 1.02009 1.02936 1.03510 1.04186 1.04297 1.04729 1.05458 1.05900 1.06327 1.07306 1.08137 1.09146 1.09656 1.10552 1.11190 1.11598 1.12440 1.12793 1.13400 1.14566 1.15862 1.16552 1.16938 1.18416 1.18646 1.20921 1.21087 1.21869 1.22979 1.23744 1.25902 1.27397 1.28892 1.30737 1.31477 1.31678 1.31988 1.32752 1.34303 1.35098 1.36655 1.36927 1.37529 1.40447 1.41078 1.42477 1.43429 1.44339 1.44628 1.45780 1.46522 1.47163 1.47710 1.48559 1.48770 1.49868 1.50305 1.50531 1.51165 1.52105 1.52772 1.53448 1.54643 1.55344 1.55416 1.56139 1.56314 1.56782 1.58000 1.58713 1.59389 1.59704 1.59962 1.60800 1.61378 1.62453 1.63536 1.64222 1.64630 1.65145 1.65386 1.66537 1.66761 1.67473 1.67799 1.69405 1.69671 1.70559 1.71494 1.71770 1.72706 1.73651 1.73771 1.74477 1.75335 1.76257 1.77495 1.78031 1.79004 1.79108 1.80050 1.80103 1.81507 1.82568 1.82919 1.83976 1.84661 1.85447 1.86199 1.87163 1.88003 1.89462 1.89584 1.90169 1.90659 1.91078 1.91950 1.92564 1.93265 1.94143 1.94929 1.95541 1.96212 1.96371 1.97304 1.97810 1.98697 1.99447 2.01025 2.01752 2.01988 2.02557 2.02813 2.03248 2.04095 2.05446 2.06021 2.06620 2.07660 2.08072 2.08549 2.08996 2.10647 2.11464 2.12453 2.13778 2.15096 2.16588 2.17741 2.18251 2.20946 2.22176 2.22814 2.24066 2.24767 2.26074 2.26812 2.27947 2.28784 2.29879 2.32326 2.32724 2.33883 2.34079 2.35420 2.37461 2.39121 2.40106 2.40567 2.40972 2.41987 2.43073 2.44737 2.45714 2.46536 2.47312 2.49386 2.49934 2.50371 2.50874 2.51725 2.52887 2.53417 2.55559 2.55991 2.56867 2.60421 2.61373 2.61613 2.62543 2.63631 2.65024 2.65582 2.66004 2.66954 2.67494 2.69372 2.70071 2.70868 2.71107 2.71736 2.72935 2.73783 2.74314 2.74639 2.75544 2.75630 2.76481 2.77357 2.78217 2.78346 2.79537 2.79677 2.80513 2.80821 2.81401 2.81718 2.82577 2.83921 2.84439 2.85157 2.85742 2.86145 2.87733 2.88693 2.89323 2.89607 2.90535 2.91462 2.92441 2.92946 2.93500 2.94451 2.95317 2.96472 2.97437 2.99414 3.00019 3.03543 3.05062 3.05759 3.06424 3.07080 3.07668 3.08859 3.09788 3.10863 3.12355 3.12664 3.13889 3.15077 3.15840 3.16691 3.18420 3.19234 3.20338 3.23425 3.26888 3.28434 3.28761 3.31452 3.33681 3.35767 3.36678 3.37797 3.38496 3.42052 3.44255 3.45392 3.52024 3.53089 3.54424 3.55649 3.59504 3.61132 3.63234 3.64418 3.66222 3.67762 3.70383 3.71461 3.76942 3.79170 3.81466 3.83516 3.84246 3.87216 3.94402 3.97554 3.99062 4.01553 4.02535 4.02643 4.05675 4.09959 4.13625 4.14184 4.14562 4.17602 4.18341 4.21994 4.26299 4.29912 4.31766 4.52003 4.54631 4.60598 4.82697 4.84957 5.11146 5.11989 5.14242 5.28661 5.38252 5.42775 5.64818 5.89692 5.90354 9.74611 9.78083 23.48967 23.58566 23.62338 23.75820 23.78165 23.85952 23.86967 23.93056 23.93908 23.94996 23.95528 23.96482 23.99546 24.00044 24.06119 24.06462 24.08128 24.08827 24.16559 24.17661 24.18181 24.35799 25.79429 25.86011 25.91318 26.05027 26.43171 26.52669 35.88366 49.91272 49.97255 50.01696 215.73606 215.77318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.388738 0.553891 0.247251 -0.182192 0.008359 -0.225280 0.605176 0.427862 0.029216 -1.162957 -0.359327 -0.642354 -0.836008 -0.660496 0.507369 0.639065 -0.506891 0.628506 -0.314606 -0.734107 -0.255347 -0.502778 -0.267323 -0.044180 -0.110055 -0.012666 -0.039884 -0.131096 0.180675 0.173804 0.174227 0.151927 0.168786 0.133274 0.156637 0.157655 0.148300 0.247682 0.184668 0.149980 0.136395 0.134023 0.130767 0.140160 0.127349 0.132170 0.123636 -0.00000 5.93920250e-01 -1.71850827e+00 -7.04831033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5096 -4.3680 -1.7915 4.9566 -184.8224 -195.7080 -173.8073 3.1519 4.7172 -1.0763 -0.0432 -10.9288 10.9719 3.1519 4.7172 -1.0763 81.6170 -188.0338 8.1233 -38.8556 53.8316 -28.2457 -20.8238 -16.2310 -13.7971 4.7591 -13662.6695 -6452.2661 -1232.1044 249.3476 -51.9034 -91.2196 -49.8352 -9.4332 -14.6633 -3205.6084 -2435.3046 -1103.8495 -38.0345 -63.9612 -40.7214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9438036 5.44E-9 5.582E-6 -1.6982267,-5.5227485,7.2209751,-3.8218394,-4.988935,-1.5664896 C01 [X(C22H19Cl2N1O3)] 1.1246818 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Gaussian 16 GINC-CIBELES07 APULGAR Optimization Cypermethrin-theta CONF28 gas EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin-theta CONF28 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7449 1.7475 1.3661 1.4495 1.2083 1.3753 1.3853 1.1517 1.5129 1.534 1.5166 1.5179 1.5296 1.4724 1.0834 1.4765 1.0827 1.0935 1.0937 1.0886 1.0911 1.0942 1.0936 1.3329 1.0837 1.5217 1.4656 1.0947 1.3992 1.3918 1.3912 1.0806 1.3972 1.0828 1.3978 1.3871 1.0837 1.0829 1.3919 1.3942 1.3937 1.0831 1.3927 1.0828 1.3937 1.084 1.3949 1.0839 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8256 121.5954 117.5521 120.1037 120.0492 115.8467 113.316 122.9378 114.0266 119.244 113.1303 115.5474 120.656 115.6351 118.4986 117.8455 114.2658 110.8317 109.4614 112.6012 107.5055 108.1163 108.1584 113.0744 110.0937 109.8722 107.9756 107.6747 107.9893 125.5984 118.2491 116.1524 123.3204 109.9938 126.6552 114.0169 124.0339 121.9491 110.6078 106.8397 107.7885 113.9487 109.3634 108.0765 117.2438 122.3022 120.4346 119.508 120.3556 120.1352 119.3387 120.5887 120.0725 123.8534 115.6206 120.4852 120.799 119.6162 119.5845 119.4335 118.836 121.7289 116.9789 121.9723 120.9102 119.4007 118.9282 121.6692 119.1615 119.8774 120.9606 120.3183 119.5233 120.1568 120.5202 119.3614 120.1174 119.6809 120.2159 120.1032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.7346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9488 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.3785 -177.7298 103.3461 -132.1186 -16.1693 -16.6827 165.6368 130.4473 -53.7989 -141.7464 6.6187 3.1896 151.5547 0.4398 144.9606 -141.5894 2.9313 -152.6956 88.8935 -31.4461 -82.8488 158.7403 38.4008 60.0697 -58.3412 -178.6808 37.8321 -83.0341 158.1561 -31.2985 -152.1646 89.0255 -175.8533 63.2806 -55.5293 135.8604 -8.7936 -5.0915 -149.7454 139.4953 -40.3576 -148.484 31.6631 -8.4335 171.7137 127.5239 -50.5057 -163.3152 18.6552 -17.4472 164.5232 0.0888 -179.8912 179.9444 -0.0356 -53.3062 128.2906 -173.6822 7.9146 65.2558 -113.1474 -178.3308 1.2801 0.1038 179.7147 178.116 -1.99 -0.2374 179.6566 -177.3997 0.1734 2.9885 -179.4384 0.0962 179.9177 -179.7984 0.0232 177.4522 -2.103 -0.3126 -179.8678 0.1768 179.7188 -179.6448 -0.1029 175.9683 -3.5486 0.1664 -179.3504 -176.4589 3.7799 -0.8696 179.3692 0.5737 -179.8802 -179.9231 -0.377 0.8424 -179.5169 -179.3991 0.2416 -0.5987 179.4393 179.8581 -0.104 -0.117 179.845 -179.755 0.2071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00072 0.00189 0.00253 0.00392 0.00496 0.00919 0.01565 0.01621 0.01632 0.01724 0.01735 0.01768 0.01860 0.01910 0.01943 0.01980 0.02077 0.02173 0.02239 0.02267 0.02370 0.02383 0.02433 0.02508 0.02610 0.02718 0.02805 0.02883 0.02910 0.02936 0.03059 0.03449 0.03668 0.03911 0.04428 0.04544 0.04617 0.04755 0.05445 0.05691 0.05985 0.06395 0.06500 0.07431 0.07526 0.08604 0.09701 0.10778 0.10943 0.11023 0.11196 0.11434 0.11835 0.11906 0.12073 0.12088 0.12211 0.12429 0.12527 0.12646 0.12774 0.12988 0.13768 0.14262 0.15001 0.15690 0.15799 0.17372 0.17636 0.18104 0.18250 0.18357 0.18630 0.18853 0.19052 0.19384 0.19655 0.20603 0.20770 0.21948 0.22006 0.22208 0.23289 0.24080 0.25606 0.26756 0.27078 0.28330 0.29501 0.29892 0.30195 0.30765 0.31076 0.31803 0.32322 0.33012 0.33096 0.33155 0.33478 0.33789 0.34283 0.34479 0.34588 0.35000 0.35464 0.35508 0.35616 0.35697 0.35774 0.35799 0.35853 0.35921 0.35973 0.36070 0.36137 0.36290 0.36793 0.38831 0.39435 0.39804 0.41058 0.43432 0.45382 0.46194 0.46397 0.46666 0.46969 0.49720 0.50919 0.52467 0.61902 0.84657 1.04461 1.25678 Angle between quadratic step and forces= 82.02 degrees. 1 2 0.00046581 0.00000034 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29746 3.30232 2.58150 2.73921 2.28329 2.59897 2.61775 2.17640 2.85904 2.89877 2.86587 2.86843 2.89053 2.78237 2.04730 2.79009 2.04608 2.06647 2.06676 2.05721 2.06197 2.06772 2.06664 2.51889 2.04788 2.87565 2.76955 2.06862 2.64413 2.63015 2.62893 2.04199 2.64041 2.04614 2.64148 2.62122 2.04785 2.04633 2.63034 2.63466 2.63364 2.04677 2.63186 2.04625 2.63375 2.04849 2.63599 2.04824 2.04761 2.03899 2.12224 2.05167 2.09620 2.09525 2.02191 1.97774 2.14567 1.99014 2.08120 1.97450 2.01668 2.10584 2.01821 2.06819 2.05679 1.99431 1.93438 1.91046 1.96526 1.87633 1.88699 1.88772 1.97352 1.92150 1.91763 1.88453 1.87928 1.88477 2.19211 2.06384 2.02724 2.15235 1.91975 2.21055 1.98997 2.16480 2.12841 1.93047 1.86471 1.88126 1.98878 1.90875 1.88629 2.04629 2.13458 2.10198 2.08581 2.10060 2.09675 2.08285 2.10467 2.09566 2.16165 2.01796 2.10286 2.10834 2.08770 2.08714 2.08451 2.07408 2.12457 2.04167 2.12882 2.11028 2.08394 2.07569 2.12353 2.07976 2.09226 2.11116 2.09995 2.08608 2.09713 2.10347 2.08325 2.09644 2.08883 2.09816 2.09620 3.15441 3.15815 0.00661 -3.10197 1.80373 -2.30590 -0.28221 -0.29117 2.89091 2.27673 -0.93897 -2.47394 0.11552 0.05567 2.64513 0.00768 2.53004 -2.47120 0.05116 -2.66504 1.55148 -0.54884 -1.44598 2.77054 0.67022 1.04841 -1.01825 -3.11857 0.66029 -1.44922 2.76034 -0.54626 -2.65577 1.55379 -3.06922 1.10445 -0.96917 2.37121 -0.15348 -0.08886 -2.61355 2.43465 -0.70437 -2.59154 0.55263 -0.14719 2.99697 2.22571 -0.88149 -2.85039 0.32559 -0.30451 2.87147 0.00155 -3.13969 3.14062 -0.00062 -0.93037 2.23909 -3.03133 0.13814 1.13893 -1.97479 -3.11246 0.02234 0.00181 3.13661 3.10871 -0.03473 -0.00414 3.13560 -3.09621 0.00303 0.05216 -3.13179 0.00168 3.14016 -3.13807 0.00040 3.09713 -0.03670 -0.00546 -3.13929 0.00309 3.13668 -3.13539 -0.00180 3.07123 -0.06194 0.00290 -3.13026 -3.07979 0.06597 -0.01518 3.13058 0.01001 -3.13950 -3.14025 -0.00658 0.01470 -3.13316 -3.13110 0.00422 -0.01045 3.13181 3.13912 -0.00181 -0.00204 3.13889 -3.13732 0.00361 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 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0.2097113 0.0867239 0.0680418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 6.77D-07 NBFU= 743 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= 759 753 755 756 759 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94380357298 -2050.94380357 1 2.044035831827e+03 -1.037793758768e+04 3.503158560991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 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= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.40% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.86D-14 1.00D-09 XBig12= 3.19D+02 7.43D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.86D-14 1.00D-09 XBig12= 8.15D+01 1.38D+00. 141 vectors produced by pass 2 Test12= 6.86D-14 1.00D-09 XBig12= 2.36D+00 8.89D-02. 141 vectors produced by pass 3 Test12= 6.86D-14 1.00D-09 XBig12= 1.32D-02 8.51D-03. 141 vectors produced by pass 4 Test12= 6.86D-14 1.00D-09 XBig12= 4.55D-05 6.51D-04. 133 vectors produced by pass 5 Test12= 6.86D-14 1.00D-09 XBig12= 7.62D-08 1.47D-05. 58 vectors produced by pass 6 Test12= 6.86D-14 1.00D-09 XBig12= 9.77D-11 5.10D-07. 3 vectors produced by pass 7 Test12= 6.86D-14 1.00D-09 XBig12= 1.12D-13 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.01 Bohr**3. 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2.61373 2.61613 2.62543 2.63631 2.65024 2.65582 2.66004 2.66954 2.67494 2.69372 2.70071 2.70868 2.71107 2.71736 2.72935 2.73783 2.74314 2.74639 2.75544 2.75630 2.76481 2.77357 2.78217 2.78346 2.79537 2.79677 2.80513 2.80821 2.81401 2.81718 2.82577 2.83921 2.84439 2.85157 2.85742 2.86145 2.87733 2.88693 2.89323 2.89607 2.90535 2.91462 2.92441 2.92946 2.93500 2.94451 2.95317 2.96472 2.97437 2.99414 3.00019 3.03543 3.05062 3.05759 3.06424 3.07080 3.07668 3.08859 3.09788 3.10863 3.12355 3.12664 3.13889 3.15077 3.15840 3.16691 3.18420 3.19234 3.20338 3.23425 3.26888 3.28434 3.28761 3.31452 3.33681 3.35767 3.36678 3.37797 3.38496 3.42052 3.44255 3.45392 3.52024 3.53089 3.54424 3.55649 3.59504 3.61132 3.63234 3.64418 3.66222 3.67762 3.70383 3.71461 3.76942 3.79170 3.81466 3.83516 3.84246 3.87216 3.94402 3.97554 3.99062 4.01553 4.02535 4.02643 4.05675 4.09959 4.13625 4.14184 4.14562 4.17602 4.18341 4.21994 4.26299 4.29912 4.31766 4.52003 4.54631 4.60598 4.82697 4.84957 5.11146 5.11989 5.14242 5.28661 5.38252 5.42775 5.64818 5.89692 5.90354 9.74611 9.78083 23.48967 23.58566 23.62338 23.75820 23.78165 23.85952 23.86967 23.93056 23.93908 23.94996 23.95528 23.96482 23.99546 24.00044 24.06119 24.06462 24.08128 24.08827 24.16559 24.17661 24.18181 24.35799 25.79429 25.86011 25.91318 26.05027 26.43171 26.52669 35.88366 49.91272 49.97255 50.01696 215.73606 215.77318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.388738 0.553891 0.247251 -0.182192 0.008359 -0.225280 0.605176 0.427862 0.029216 -1.162957 -0.359327 -0.642354 -0.836008 -0.660496 0.507369 0.639065 -0.506891 0.628506 -0.314606 -0.734107 -0.255347 -0.502778 -0.267323 -0.044180 -0.110055 -0.012666 -0.039884 -0.131096 0.180675 0.173804 0.174227 0.151927 0.168786 0.133274 0.156637 0.157655 0.148300 0.247682 0.184668 0.149980 0.136395 0.134023 0.130767 0.140160 0.127349 0.132170 0.123636 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.388738 0.553891 0.247251 -0.182192 0.008359 -0.225280 0.605176 0.608536 0.203020 -0.668018 0.088239 -0.494054 -0.836008 -0.660496 0.755051 0.639065 -0.506891 0.813174 -0.164626 -0.734107 -0.118952 -0.368755 -0.267323 0.086587 0.030104 0.114683 0.092286 -0.007460 -0.00000 5.93919940e-01 -1.71850839e+00 -7.04830352e-01 3.45572343e+02 2.67410438e+01 3.16999914e+02 -1.83791979e+01 8.44704956e-02 2.31461463e+02 -1.9492 -0.0896 -0.0026 -0.0021 -0.0002 1.6399 7.3115 12.2345 16.1967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2792 12.2336 16.1966 25.6143 32.6066 47.3502 61.2975 64.3541 73.7793 79.0327 107.2775 118.4484 139.8148 163.6648 170.4191 191.1669 211.6470 219.9018 231.5234 242.7029 249.2356 268.3765 284.8051 315.5642 328.0506 338.1867 353.0145 362.9556 389.9714 401.7292 422.2882 427.8918 443.9144 462.8477 470.6402 478.0660 501.7494 533.3879 549.9407 582.7928 613.3998 619.5865 632.9125 648.2795 664.2105 669.7465 702.1505 709.5825 738.6606 756.9130 771.4020 797.7522 808.8725 829.0019 843.8881 854.2595 865.7359 884.2882 897.0971 912.1479 925.1694 936.6587 949.5399 962.9097 980.4658 985.7138 988.8567 993.2338 1003.8241 1008.9126 1015.2086 1017.3959 1032.7343 1044.4247 1051.8576 1080.0303 1100.4403 1112.1355 1115.2617 1137.3265 1158.5280 1175.1697 1179.0501 1188.0948 1193.1238 1200.0334 1231.3880 1251.6891 1272.5227 1308.7643 1309.4744 1314.9084 1322.7231 1332.5925 1347.1590 1349.0547 1363.3480 1388.4228 1418.5420 1431.9532 1459.2805 1470.7747 1485.3434 1489.2903 1494.6205 1513.4753 1515.3580 1518.8125 1524.2904 1627.3762 1628.4418 1639.9117 1644.5458 1674.9134 1774.4857 2364.0373 3025.1829 3032.7315 3048.5511 3083.3772 3087.8973 3105.3411 3137.2217 3166.2261 3168.5484 3174.3372 3175.2674 3176.0732 3182.8417 3187.2496 3193.6034 3195.0588 3198.3279 3200.6007 3215.5163 5.7536 10.0679 6.7180 7.9973 5.4098 6.4462 5.5886 5.0444 6.4366 6.5126 7.3033 8.7971 4.1466 3.9939 5.2962 2.3903 2.1280 3.3886 2.3114 5.9722 2.3179 2.9004 4.7590 4.4648 5.4776 7.2850 4.0640 6.2422 5.9252 2.6114 3.0120 4.4583 5.7254 4.1944 3.6810 4.7892 3.5452 3.4896 5.4822 7.4642 6.0000 5.0801 6.3860 6.5249 4.3320 6.2049 2.4149 1.9816 5.7516 4.1304 2.2890 1.6568 3.2319 5.3842 1.3148 2.8863 2.4334 2.5101 1.7204 1.5707 1.5764 3.1955 3.4262 4.9175 1.4835 1.3589 1.6921 1.3169 1.2914 1.8876 5.0060 5.8805 2.1729 2.0387 2.8628 1.7767 1.5058 1.5975 1.6489 1.8875 2.0759 2.5576 2.2047 1.1489 1.2095 1.2040 2.9802 2.0837 4.3052 1.3439 2.1518 1.8534 2.1719 1.5093 1.7179 1.5818 2.4406 1.4675 1.3083 1.2496 2.0971 2.8692 2.2956 1.0489 1.0519 1.0986 1.0891 2.2180 2.3682 5.7107 5.8419 6.1169 5.6624 7.4676 11.6345 12.6730 1.0367 1.0390 1.0809 1.1018 1.1009 1.1004 1.0981 1.0859 1.0898 1.0885 1.0893 1.0877 1.0871 1.0925 1.0915 1.0943 1.0974 1.0964 1.0902 0.0002 0.0009 0.0010 0.0031 0.0034 0.0085 0.0124 0.0123 0.0206 0.0240 0.0495 0.0727 0.0478 0.0630 0.0906 0.0515 0.0562 0.0965 0.0730 0.2073 0.0848 0.1231 0.2274 0.2620 0.3473 0.4909 0.2984 0.4845 0.5309 0.2483 0.3165 0.4809 0.6647 0.5294 0.4804 0.6449 0.5259 0.5849 0.9769 1.4937 1.3301 1.1490 1.5072 1.6157 1.1260 1.6399 0.7015 0.5879 1.8490 1.3942 0.8025 0.6212 1.2458 2.1801 0.5517 1.2410 1.0746 1.1565 0.8157 0.7700 0.7950 1.6518 1.8201 2.6864 0.8402 0.7780 0.9749 0.7654 0.7667 1.1320 3.0399 3.5863 1.3654 1.3103 1.8662 1.2211 1.0744 1.1642 1.2083 1.4385 1.6416 2.0810 1.8058 0.9555 1.0144 1.0215 2.6625 1.9234 4.1075 1.3563 2.1739 1.8881 2.2389 1.5791 1.8369 1.6962 2.6728 1.6668 1.5511 1.5096 2.6311 3.6568 2.9840 1.3707 1.3844 1.4827 1.4736 3.0145 3.2419 8.9108 9.1274 9.6922 9.0229 12.3429 21.5845 41.7291 5.5898 5.6302 5.9188 6.1719 6.1846 6.2521 6.3678 6.4138 6.4463 6.4621 6.4709 6.4644 6.4887 6.5390 6.5590 6.5816 6.6140 6.6173 6.6416 0.5803 0.3675 0.2381 0.1599 0.9838 0.0122 0.2149 0.6562 1.3228 1.8800 1.7554 3.0388 0.2924 1.6001 0.3663 0.1317 0.6533 0.7781 2.4033 9.0028 1.4797 0.5031 4.9769 3.9529 1.6228 1.6250 2.9613 2.6092 7.6243 0.7766 0.4776 0.8712 12.8812 5.8569 8.7652 11.4516 10.5928 5.0314 3.1386 0.7874 1.2895 4.0312 1.5913 19.0328 1.6626 3.3557 29.7830 21.0747 1.2682 20.9927 37.9967 37.9578 41.3466 25.3895 3.0692 15.7628 75.1955 97.3432 11.7958 6.7842 11.7672 15.7870 47.0094 26.1002 20.1251 0.0214 14.2259 0.1961 0.1736 43.0434 3.9120 1.3959 3.2368 6.1368 54.0657 22.7261 5.3766 39.0556 13.9134 178.8414 144.8576 131.4105 68.8510 3.6427 25.3908 6.4718 75.4139 28.9439 401.3096 21.4701 41.3685 44.1371 3.1995 1.9757 10.4812 2.0121 25.8746 108.9399 18.3232 7.7542 53.5837 43.0862 12.9205 1.4907 5.9447 8.1985 18.7060 163.7149 25.5155 130.3549 5.8372 26.9647 19.3855 21.8072 174.0315 2.0724 17.9247 26.2403 20.8974 4.7734 31.8241 23.2866 3.1767 0.9988 0.3217 1.1705 6.0081 6.8145 4.4456 15.9976 1.4008 5.6886 0.9254 4.8630 1.8726 -0.05 0.14 0.03 0.01 -0.03 -0.08 -0.00 -0.02 -0.00 -0.04 0.07 0.07 -0.03 0.03 -0.10 -0.03 0.01 -0.11 0.02 -0.07 0.13 -0.00 -0.02 0.06 0.01 -0.05 0.04 0.00 -0.03 0.22 0.06 -0.16 0.14 0.01 -0.05 0.01 -0.01 0.01 0.04 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.01 0.02 -0.02 0.01 -0.07 -0.02 0.02 -0.06 0.03 0.01 0.13 -0.01 0.02 -0.02 0.04 0.01 0.17 0.02 0.01 0.09 -0.01 0.01 -0.10 0.03 -0.02 -0.10 -0.03 0.00 -0.11 0.06 -0.04 -0.11 -0.00 -0.03 -0.11 0.05 -0.05 -0.11 -0.03 0.04 0.08 0.03 -0.10 -0.00 0.01 -0.06 0.24 0.00 -0.03 0.26 -0.03 0.03 0.21 0.07 -0.19 0.08 0.06 -0.16 0.18 0.07 -0.19 0.17 0.04 -0.13 -0.03 -0.02 0.05 -0.00 -0.05 0.02 -0.16 0.05 0.00 0.19 0.07 0.01 0.26 0.03 0.01 0.12 0.04 -0.01 -0.10 -0.07 0.02 -0.11 0.10 -0.06 -0.11 -0.01 -0.03 -0.12 0.07 -0.07 -0.12 0.03 0.32 0.09 0.01 0.09 0.01 -0.06 -0.08 0.00 -0.01 -0.18 -0.07 0.09 0.03 0.07 -0.16 -0.08 0.14 -0.02 -0.10 -0.10 -0.02 -0.13 -0.08 -0.01 -0.11 -0.06 -0.02 -0.12 -0.13 -0.02 -0.07 -0.11 -0.01 -0.10 -0.06 -0.02 -0.13 -0.05 0.01 0.08 0.00 -0.08 -0.08 0.03 -0.06 -0.02 0.02 -0.12 -0.08 0.09 0.01 -0.02 0.06 -0.11 0.03 -0.04 0.02 0.03 0.03 -0.09 0.07 -0.06 -0.03 0.08 -0.03 0.09 0.01 0.04 0.09 0.04 0.01 0.10 -0.03 0.04 0.09 0.02 -0.01 0.11 -0.05 0.02 0.10 -0.02 -0.01 -0.01 -0.14 -0.09 -0.01 -0.09 -0.04 -0.01 -0.10 -0.13 -0.01 -0.12 -0.16 -0.02 -0.15 -0.12 -0.00 -0.05 -0.09 -0.02 -0.06 -0.13 -0.01 -0.06 -0.11 -0.03 -0.23 -0.11 -0.08 -0.13 0.02 0.04 -0.05 0.11 -0.16 0.02 -0.07 -0.13 0.11 -0.11 -0.01 0.11 -0.05 0.08 0.07 0.01 0.11 -0.05 0.06 0.09 0.04 -0.03 0.11 -0.08 0.02 0.11 -0.03 -0.03 0.11 0.01 0.08 -0.01 -0.03 0.13 0.00 -0.01 -0.09 0.02 -0.01 -0.09 0.02 0.00 0.11 -0.03 0.02 -0.21 -0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.01 0.00 -0.07 0.03 0.00 -0.15 -0.05 0.04 -0.10 -0.01 -0.03 0.00 0.00 -0.01 -0.09 0.02 -0.02 0.06 -0.03 0.03 -0.08 -0.00 0.01 0.01 -0.03 0.02 -0.15 -0.01 0.01 0.00 0.03 0.00 0.12 0.02 0.00 0.11 0.06 -0.01 0.22 0.05 -0.01 0.22 -0.02 0.01 0.04 0.05 0.00 0.00 -0.14 0.01 0.01 0.01 0.00 -0.07 -0.17 0.01 -0.06 -0.10 0.01 -0.10 0.06 -0.05 -0.06 -0.04 0.02 -0.05 0.01 0.02 -0.19 0.04 -0.00 -0.15 0.06 -0.02 -0.16 -0.07 0.04 -0.07 -0.04 0.03 -0.10 -0.06 0.06 -0.13 -0.06 -0.05 0.00 -0.07 0.08 -0.07 -0.03 0.02 -0.08 0.04 0.00 0.12 0.08 -0.01 0.30 0.08 -0.01 0.29 0.14 0.00 0.03 -0.19 0.01 0.04 0.07 0.00 -0.10 -0.26 0.01 -0.09 -0.13 0.01 -0.15 -0.11 -0.15 -0.07 -0.01 0.21 0.03 0.02 -0.08 -0.05 0.04 -0.05 -0.02 0.15 0.02 0.13 -0.08 -0.04 -0.14 -0.10 -0.07 0.07 -0.04 0.03 0.06 -0.00 -0.07 0.01 -0.14 -0.09 0.10 -0.14 -0.11 0.09 -0.02 0.11 0.06 0.03 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1669,-4.2614,1.2423;3.7415,-5.2983,-1.4364;-1.761,-.6767,-.8055;-.6433,-.8703,1.1573;-1.412,4.3272,.4706;-4.9072,-1.7918,-1.0626;1.821,-.4534,-.763;1.7292,-1.8956,-.3152;.5012,-1.2181,-.9257;1.9562,.6077,.3121;2.5442,-.1003,-2.05;2.3756,-3.0018,-1.0408;-.6508,-.9264,-.0496;3.0029,-4.0358,-.4802;-2.9718,-.3215,-.0921;-3.2294,1.1753,-.1863;-4.0488,-1.1465,-.6465;-2.1897,2.0296,.1972;-4.4519,1.6949,-.6017;-2.3862,3.4064,.1631;-4.6339,3.08,-.6275;-3.6123,3.9378,-.2471;-.2656,3.968,1.1603;.9502,4.3794,.6218;-.3185,3.3039,2.385;2.1295,4.1193,1.3175;.8679,3.0366,3.0638;2.0933,3.4428,2.5355;1.6567,-2.0204,.7585;.2329,-1.4784,-1.9419;1.5439,1.5614,-.0287;3.015,.7678,.5349;1.4527,.3325,1.2372;2.3852,-.8313,-2.8443;3.6208,-.0277,-1.8684;2.1975,.8697,-2.4171;2.3505,-2.9887,-2.1241;-2.8357,-.601,.9575;-1.2426,1.6247,.5239;-5.2563,1.0363,-.9043;-5.5835,3.4895,-.9514;-3.7354,5.0135,-.2655;.9531,4.9022,-.3268;-1.2744,3.0004,2.7932;3.0774,4.4405,.9009;.8312,2.5135,4.0124;3.012,3.2335,3.0705; Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1669,-4.2614,1.2423;3.7415,-5.2983,-1.4364;-1.761,-.6767,-.8055;-.6433,-.8703,1.1573;-1.412,4.3272,.4706;-4.9072,-1.7918,-1.0626;1.821,-.4534,-.763;1.7292,-1.8956,-.3152;.5012,-1.2181,-.9257;1.9562,.6077,.3121;2.5442,-.1003,-2.05;2.3756,-3.0018,-1.0408;-.6508,-.9264,-.0496;3.0029,-4.0358,-.4802;-2.9718,-.3215,-.0921;-3.2294,1.1753,-.1863;-4.0488,-1.1465,-.6465;-2.1897,2.0296,.1972;-4.4519,1.6949,-.6017;-2.3862,3.4064,.1631;-4.6339,3.08,-.6275;-3.6123,3.9378,-.2471;-.2656,3.968,1.1603;.9502,4.3794,.6218;-.3185,3.3039,2.385;2.1295,4.1193,1.3175;.8679,3.0366,3.0638;2.0933,3.4428,2.5355;1.6567,-2.0204,.7585;.2329,-1.4784,-1.9419;1.5439,1.5614,-.0287;3.015,.7678,.5349;1.4527,.3325,1.2372;2.3852,-.8313,-2.8443;3.6208,-.0277,-1.8684;2.1975,.8697,-2.4171;2.3505,-2.9887,-2.1241;-2.8357,-.601,.9575;-1.2426,1.6247,.5239;-5.2563,1.0363,-.9043;-5.5835,3.4895,-.9514;-3.7354,5.0135,-.2655;.9531,4.9022,-.3268;-1.2744,3.0004,2.7932;3.0774,4.4405,.9009;.8312,2.5135,4.0124;3.012,3.2335,3.0705; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-theta CONF28 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2779.8548214539 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554301684 0.000000 2.929299 0.000000 6.428643 7.213462 0.000000 5.101347 6.749813 2.267036 0.000000 9.763466 11.083526 5.175817 5.298732 0.000000 8.752232 9.339903 3.347841 4.894692 7.211731 0.000000 4.509249 5.254955 3.589178 3.151797 5.901527 6.866525 0.000000 3.176380 4.109008 3.729337 2.974631 7.014892 6.679169 1.512938 0.000000 4.589900 5.235193 2.329232 2.402051 6.030011 5.440473 1.533962 1.529603 0.000000 5.102765 6.412808 4.088576 3.107434 5.020494 7.399575 1.516551 2.590660 2.642491 0.000000 5.342388 5.369232 4.518384 4.586882 6.450410 7.704512 1.517905 2.626158 2.585978 2.534999 0.000000 2.724897 2.701062 4.751117 4.299832 8.387185 7.382654 2.622834 1.472366 2.589984 3.877423 3.076628 0.000000 5.231251 6.350471 1.366071 1.208266 5.333906 4.459967 2.615825 2.583547 1.476452 3.046498 3.859045 3.801195 0.000000 1.744938 1.747515 5.838098 5.098591 9.504426 8.242746 3.782878 2.495880 3.794141 4.825389 4.261728 1.332938 4.816930 0.000000 7.415282 8.464224 1.449529 2.698917 4.935552 2.617155 4.841281 4.962591 3.682494 5.031108 5.857341 6.056302 2.398850 7.045750 0.000000 8.515322 9.594937 2.443264 3.560599 3.697112 3.519484 5.337739 5.833986 4.493659 5.240365 6.199601 7.042348 3.329397 8.129113 1.521730 0.000000 8.083007 8.862750 2.340925 3.863579 6.177541 1.151702 5.911671 5.835762 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8.193665 5.998297 5.551155 7.445691 4.310482 6.598214 4.374947 6.625486 5.643233 2.403284 2.788001 1.392720 2.411128 0.000000 7.885372 9.741588 6.556537 5.290669 4.163327 9.452738 5.112180 6.062842 6.019886 3.605591 5.812319 7.375803 5.770912 8.114831 6.835876 6.393805 8.301323 5.080244 7.465730 5.069097 7.442516 6.367227 2.780572 2.417805 2.420459 1.393718 1.394907 0.000000 2.745282 4.461855 3.991546 2.602243 7.056351 6.815658 2.190310 1.083386 2.194389 2.682475 3.515951 2.171961 2.678564 2.721782 5.003274 5.914328 5.940533 5.613597 7.278007 6.793367 8.216258 8.017073 6.302214 6.440122 5.907243 6.183203 5.613370 5.761508 0.000000 5.147062 5.211238 2.430964 3.277544 6.498515 5.224125 2.227665 2.249258 1.082740 3.521652 2.693177 2.779221 2.160140 4.043427 3.876849 4.702295 4.485604 4.769783 5.814967 5.928887 6.796488 6.855133 6.287711 6.434364 6.472779 6.749442 6.770916 6.908417 3.100500 0.000000 6.176899 7.339324 4.066321 3.479034 4.078801 7.343683 2.162237 3.473834 3.101233 1.093530 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5.170399 9.181389 8.907637 6.935562 2.496587 4.959067 0.000000 7.682975 9.959085 6.333191 4.666476 4.567915 8.787518 5.708476 6.243051 6.198334 4.311655 6.820468 7.637998 5.525390 8.233636 6.272704 5.992349 7.675618 4.890351 7.061950 5.095697 7.191416 6.317909 3.384242 3.871877 2.143546 3.395109 1.083884 2.153566 5.641451 7.193539 4.212523 4.462025 3.583997 7.785688 6.987398 6.775536 8.380876 5.699018 4.154572 7.963275 8.169448 6.738221 4.954646 2.481282 4.294166 0.000000 7.716150 9.676515 7.286600 5.819146 5.246700 10.249371 5.450434 6.278258 6.487736 3.952012 6.127964 7.495770 6.360551 8.090079 7.644969 7.334704 9.102469 6.063247 8.459466 6.133826 8.494603 7.442029 3.864113 3.399993 3.401020 2.153261 2.153139 1.083549 5.897925 7.419527 3.815281 3.536821 3.769385 7.204159 5.949685 6.030339 8.132444 7.305047 5.212983 9.433552 9.493362 7.734624 4.308715 4.301657 2.483600 2.482237 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2268,-.4758,1.6398;-6.6723,.544,-.695;.3549,2.1058,-.2332;-.2631,.6802,1.4176;4.2589,-1.2796,-.5285;1.32,5.223,.5149;-1.6021,-.7974,-1.0232;-2.648,-.1049,-.1773;-1.4392,.688,-.6768;-.7274,-1.8353,-.3467;-1.8865,-1.1096,-2.4811;-3.9891,.2344,-.6816;-.4283,1.1253,.3066;-5.1279,.1139,.0005;1.4344,2.6095,.5927;2.769,2.038,.1368;1.3638,4.0723,.5379;2.8674,.6462,.0315;3.8693,2.8453,-.1367;4.0763,.0715,-.3474;5.077,2.252,-.5133;5.1886,.8734,-.6186;3.3601,-2.207,-.0275;2.9055,-3.185,-.9074;2.9904,-2.2252,1.3167;2.0665,-4.193,-.4359;2.1397,-3.2291,1.773;1.6763,-4.2151,.9019;-2.5927,-.3459,.8774;-1.5913,1.3795,-1.496;.242,-1.9124,-.8466;-1.2092,-2.8151,-.4102;-.5497,-1.6121,.7039;-2.4554,-.3255,-2.9833;-2.4529,-2.0423,-2.5623;-.946,-1.2372,-3.0244;-4.0759,.614,-1.6929;1.2396,2.2984,1.624;2.0137,.0204,.2486;3.7944,3.9228,-.0614;5.9362,2.8763,-.7286;6.1158,.398,-.9135;3.2212,-3.1459,-1.9427;3.3621,-1.4619,1.9887;1.7128,-4.9567,-1.119;1.8439,-3.2418,2.8156;1.0167,-4.9944,1.2647; 0.2097113 0.0867239 0.0680418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 6.77D-07 NBFU= 743 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= 759 757 757 757 759 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94380357271 -2050.94380357273 -0.000000000018 -2050.94380357 2 2.044035831725e+03 -1.037793758649e+04 3.503158559902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.71494 1.71770 1.72706 1.73651 1.73771 1.74477 1.75335 1.76257 1.77495 1.78031 1.79004 1.79108 1.80050 1.80103 1.81507 1.82568 1.82919 1.83976 1.84661 1.85447 1.86199 1.87163 1.88003 1.89462 1.89584 1.90169 1.90659 1.91078 1.91950 1.92564 1.93265 1.94143 1.94929 1.95541 1.96212 1.96371 1.97304 1.97810 1.98697 1.99447 2.01025 2.01752 2.01988 2.02557 2.02813 2.03248 2.04095 2.05446 2.06021 2.06620 2.07660 2.08072 2.08549 2.08996 2.10647 2.11464 2.12453 2.13778 2.15096 2.16588 2.17741 2.18251 2.20946 2.22176 2.22814 2.24066 2.24767 2.26074 2.26812 2.27947 2.28784 2.29879 2.32326 2.32724 2.33883 2.34079 2.35420 2.37461 2.39121 2.40106 2.40567 2.40972 2.41987 2.43073 2.44737 2.45714 2.46536 2.47312 2.49386 2.49934 2.50371 2.50874 2.51725 2.52887 2.53417 2.55559 2.55991 2.56867 2.60421 2.61373 2.61613 2.62543 2.63631 2.65024 2.65582 2.66004 2.66954 2.67494 2.69372 2.70071 2.70868 2.71107 2.71736 2.72935 2.73783 2.74314 2.74639 2.75544 2.75630 2.76481 2.77357 2.78217 2.78346 2.79537 2.79677 2.80513 2.80821 2.81401 2.81718 2.82577 2.83921 2.84439 2.85157 2.85742 2.86145 2.87733 2.88693 2.89323 2.89607 2.90535 2.91462 2.92441 2.92946 2.93500 2.94451 2.95317 2.96472 2.97437 2.99414 3.00019 3.03543 3.05062 3.05759 3.06424 3.07080 3.07668 3.08859 3.09788 3.10863 3.12355 3.12664 3.13889 3.15077 3.15840 3.16691 3.18420 3.19234 3.20338 3.23425 3.26888 3.28434 3.28761 3.31452 3.33681 3.35767 3.36678 3.37797 3.38496 3.42052 3.44255 3.45392 3.52024 3.53089 3.54424 3.55649 3.59504 3.61132 3.63234 3.64418 3.66222 3.67762 3.70383 3.71461 3.76942 3.79170 3.81466 3.83516 3.84246 3.87216 3.94402 3.97554 3.99062 4.01553 4.02535 4.02643 4.05675 4.09959 4.13625 4.14184 4.14562 4.17602 4.18341 4.21994 4.26299 4.29912 4.31766 4.52003 4.54631 4.60598 4.82697 4.84957 5.11146 5.11989 5.14242 5.28661 5.38252 5.42775 5.64818 5.89692 5.90354 9.74611 9.78083 23.48967 23.58566 23.62338 23.75820 23.78165 23.85952 23.86967 23.93056 23.93908 23.94996 23.95528 23.96482 23.99546 24.00044 24.06119 24.06462 24.08128 24.08827 24.16559 24.17661 24.18181 24.35799 25.79429 25.86011 25.91318 26.05027 26.43171 26.52669 35.88366 49.91272 49.97255 50.01696 215.73606 215.77318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.388738 0.553891 0.247251 -0.182192 0.008359 -0.225280 0.605176 0.427862 0.029216 -1.162957 -0.359327 -0.642354 -0.836008 -0.660496 0.507369 0.639065 -0.506891 0.628506 -0.314606 -0.734107 -0.255347 -0.502778 -0.267323 -0.044180 -0.110055 -0.012666 -0.039884 -0.131096 0.180675 0.173804 0.174227 0.151927 0.168786 0.133274 0.156637 0.157655 0.148300 0.247682 0.184668 0.149980 0.136395 0.134023 0.130767 0.140160 0.127349 0.132170 0.123636 -0.00000 1.5096 -4.3680 -1.7915 4.9566 -184.8225 -195.7080 -173.8073 3.1519 4.7172 -1.0763 -0.0432 -10.9288 10.9719 3.1519 4.7172 -1.0763 81.6170 -188.0338 8.1233 -38.8556 53.8316 -28.2457 -20.8238 -16.2310 -13.7971 4.7591 -13662.6695 -6452.2661 -1232.1044 249.3477 -51.9033 -91.2196 -49.8353 -9.4332 -14.6633 -3205.6083 -2435.3046 -1103.8495 -38.0345 -63.9612 -40.7214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin-theta CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9438036 RMSD=3.697e-09 Dipole=1.1246818,1.593005,-0.0149725 Quadrupole=-1.6982263,-5.52275,7.2209763,-3.8218388,-4.9889351,-1.5664895 PG=C01 [X(C22H19Cl2N1O3)] 0 3.1668866959 -4.2613553593 1.2423089911 0 3.7414701831 -5.298262959 -1.4363974082 0 -1.7609897344 -0.6766867675 -0.8055264085 0 -0.6432622523 -0.8702971317 1.1572905766 0 -1.4120218379 4.3272004057 0.4705679687 0 -4.907166934 -1.7918198605 -1.0626015621 0 1.8209828131 -0.4533877172 -0.7629971241 0 1.7292449437 -1.8956337378 -0.3152327627 0 0.5012436431 -1.2181406975 -0.9257260504 0 1.9562466177 0.6076550772 0.3120925734 0 2.5442347207 -0.1002999799 -2.0499593937 0 2.3756225853 -3.0018123823 -1.0407849552 0 -0.650840575 -0.9264203783 -0.0496477606 0 3.0028518898 -4.0357572679 -0.4801914751 0 -2.9717729157 -0.3214822399 -0.092107233 0 -3.2293839759 1.1753224941 -0.1863165556 0 -4.0487538221 -1.1465446363 -0.6464703179 0 -2.1897143628 2.0295917035 0.1972294637 0 -4.4519471103 1.6949200802 -0.6016584498 0 -2.3862126898 3.4063888153 0.163068137 0 -4.6338735654 3.0800305803 -0.6275056293 0 -3.6123172902 3.9377569502 -0.2470510062 0 -0.2656231161 3.9680132775 1.1602646061 0 0.9502260266 4.3793942076 0.6218333598 0 -0.3184658531 3.3039420936 2.385013822 0 2.1295263672 4.1193064526 1.3174631954 0 0.867906858 3.0366122199 3.0637810106 0 2.0933179243 3.4428195244 2.5354550454 0 1.6567147043 -2.0204004673 0.7584978512 0 0.2328835311 -1.4784063156 -1.9418812068 0 1.5439345141 1.5614039832 -0.0287452225 0 3.0149608121 0.7677681125 0.5348795072 0 1.4527186123 0.3324656503 1.2372095045 0 2.3852211817 -0.8313176705 -2.8442724908 0 3.6208130176 -0.0277237282 -1.8684005661 0 2.1974883256 0.8697196832 -2.4171485682 0 2.3504678813 -2.9886640451 -2.1241051591 0 -2.8356943994 -0.6009899903 0.9574886623 0 -1.2425968866 1.6247126053 0.5238592178 0 -5.2563321607 1.0362963472 -0.9042698891 0 -5.5834995756 3.4894895385 -0.9513953297 0 -3.7353622487 5.0134557491 -0.2655386384 0 0.9530517814 4.9021625954 -0.3267553266 0 -1.2743665036 3.0004174995 2.7932333383 0 3.0773601089 4.4405307585 0.9009080781 0 0.8311913246 2.513546205 4.0123895514 0 3.0120148077 3.2334933029 3.0704841878 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1669,-4.2614,1.2423;3.7415,-5.2983,-1.4364;-1.761,-.6767,-.8055;-.6433,-.8703,1.1573;-1.412,4.3272,.4706;-4.9072,-1.7918,-1.0626;1.821,-.4534,-.763;1.7292,-1.8956,-.3152;.5012,-1.2181,-.9257;1.9562,.6077,.3121;2.5442,-.1003,-2.05;2.3756,-3.0018,-1.0408;-.6508,-.9264,-.0496;3.0029,-4.0358,-.4802;-2.9718,-.3215,-.0921;-3.2294,1.1753,-.1863;-4.0488,-1.1465,-.6465;-2.1897,2.0296,.1972;-4.4519,1.6949,-.6017;-2.3862,3.4064,.1631;-4.6339,3.08,-.6275;-3.6123,3.9378,-.2471;-.2656,3.968,1.1603;.9502,4.3794,.6218;-.3185,3.3039,2.385;2.1295,4.1193,1.3175;.8679,3.0366,3.0638;2.0933,3.4428,2.5355;1.6567,-2.0204,.7585;.2329,-1.4784,-1.9419;1.5439,1.5614,-.0287;3.015,.7678,.5349;1.4527,.3325,1.2372;2.3852,-.8313,-2.8443;3.6208,-.0277,-1.8684;2.1975,.8697,-2.4171;2.3505,-2.9887,-2.1241;-2.8357,-.601,.9575;-1.2426,1.6247,.5239;-5.2563,1.0363,-.9043;-5.5835,3.4895,-.9514;-3.7354,5.0135,-.2655;.9531,4.9022,-.3268;-1.2744,3.0004,2.7932;3.0774,4.4405,.9009;.8312,2.5135,4.0124;3.012,3.2335,3.0705; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-theta CONF28 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2779.8548214539 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554301684 0.000000 2.929299 0.000000 6.428643 7.213462 0.000000 5.101347 6.749813 2.267036 0.000000 9.763466 11.083526 5.175817 5.298732 0.000000 8.752232 9.339903 3.347841 4.894692 7.211731 0.000000 4.509249 5.254955 3.589178 3.151797 5.901527 6.866525 0.000000 3.176380 4.109008 3.729337 2.974631 7.014892 6.679169 1.512938 0.000000 4.589900 5.235193 2.329232 2.402051 6.030011 5.440473 1.533962 1.529603 0.000000 5.102765 6.412808 4.088576 3.107434 5.020494 7.399575 1.516551 2.590660 2.642491 0.000000 5.342388 5.369232 4.518384 4.586882 6.450410 7.704512 1.517905 2.626158 2.585978 2.534999 0.000000 2.724897 2.701062 4.751117 4.299832 8.387185 7.382654 2.622834 1.472366 2.589984 3.877423 3.076628 0.000000 5.231251 6.350471 1.366071 1.208266 5.333906 4.459967 2.615825 2.583547 1.476452 3.046498 3.859045 3.801195 0.000000 1.744938 1.747515 5.838098 5.098591 9.504426 8.242746 3.782878 2.495880 3.794141 4.825389 4.261728 1.332938 4.816930 0.000000 7.415282 8.464224 1.449529 2.698917 4.935552 2.617155 4.841281 4.962591 3.682494 5.031108 5.857341 6.056302 2.398850 7.045750 0.000000 8.515322 9.594937 2.443264 3.560599 3.697112 3.519484 5.337739 5.833986 4.493659 5.240365 6.199601 7.042348 3.329397 8.129113 1.521730 0.000000 8.083007 8.862750 2.340925 3.863579 6.177541 1.151702 5.911671 5.835762 4.559121 6.328988 6.821430 6.698516 3.456945 7.622358 1.465583 2.504830 0.000000 8.328348 9.567922 2.917750 3.423826 2.441009 4.855400 4.813825 5.570301 4.364636 4.384528 5.656551 6.905795 3.341719 8.013121 2.494570 1.399213 3.775672 0.000000 9.845002 10.804327 3.592678 4.917349 4.161696 3.546414 6.632564 7.154107 5.755436 6.563690 7.366611 8.298665 4.650221 9.403693 2.552731 1.391816 2.870278 2.422380 0.000000 9.528692 10.764653 4.242710 4.724023 1.375317 5.905832 5.784113 6.728834 5.559600 5.168372 6.442334 8.073994 4.672259 9.210936 3.782197 2.410532 4.914122 1.391168 2.789479 0.000000 10.874006 11.874194 4.732661 5.891992 3.625124 4.898870 7.359930 8.083565 6.703181 7.101068 7.978917 9.289384 5.678919 10.439143 3.823548 2.407312 4.266927 2.785233 1.397246 2.404890 0.000000 10.742497 11.865783 5.003239 5.822787 2.346901 5.930414 7.004934 7.909828 6.630631 6.512382 7.580205 9.200166 5.698204 10.362999 4.309921 2.789511 5.118607 2.421214 2.420959 1.397813 1.387090 0.000000 8.916914 10.424170 5.260579 4.853027 1.385253 7.724037 5.253727 6.367020 5.642308 4.116808 5.895084 7.771697 5.056457 8.799680 5.224122 4.289089 6.613250 2.896039 5.079039 2.409714 4.802733 3.630677 0.000000 8.942099 10.280292 5.912022 5.512275 2.367661 8.673538 5.102132 6.392256 5.824854 3.915869 5.454081 7.699238 5.582649 8.731695 6.163605 5.328069 7.558730 3.944754 6.155226 3.505571 5.867824 4.665491 1.391917 0.000000 8.407567 10.251058 5.301493 4.363149 2.430643 7.675221 5.348340 6.206451 5.664111 4.091611 6.281155 7.665295 4.892240 8.550540 5.130289 4.429019 6.550708 3.148323 5.347413 3.036958 5.267652 4.263677 1.394200 2.423836 0.000000 8.444955 9.943476 6.530295 5.710530 3.647330 9.493217 5.033194 6.245432 6.014278 3.656842 5.414480 7.505480 5.921047 8.396388 6.908744 6.296532 8.352088 4.927238 7.271621 4.715165 7.113830 5.953943 2.405066 1.393663 2.792338 0.000000 7.865329 9.898440 5.972539 4.602421 3.686251 8.584420 5.266183 6.040421 5.844102 3.828329 6.229016 7.455417 5.263617 8.193665 5.998297 5.551155 7.445691 4.310482 6.598214 4.374947 6.625486 5.643233 2.403284 2.788001 1.392720 2.411128 0.000000 7.885372 9.741588 6.556537 5.290669 4.163327 9.452738 5.112180 6.062842 6.019886 3.605591 5.812319 7.375803 5.770912 8.114831 6.835876 6.393805 8.301323 5.080244 7.465730 5.069097 7.442516 6.367227 2.780572 2.417805 2.420459 1.393718 1.394907 0.000000 2.745282 4.461855 3.991546 2.602243 7.056351 6.815658 2.190310 1.083386 2.194389 2.682475 3.515951 2.171961 2.678564 2.721782 5.003274 5.914328 5.940533 5.613597 7.278007 6.793367 8.216258 8.017073 6.302214 6.440122 5.907243 6.183203 5.613370 5.761508 0.000000 5.147062 5.211238 2.430964 3.277544 6.498515 5.224125 2.227665 2.249258 1.082740 3.521652 2.693177 2.779221 2.160140 4.043427 3.876849 4.702295 4.485604 4.769783 5.814967 5.928887 6.796488 6.855133 6.287711 6.434364 6.472779 6.749442 6.770916 6.908417 3.100500 0.000000 6.176899 7.339324 4.066321 3.479034 4.078801 7.343683 2.162237 3.473834 3.101233 1.093530 2.801280 4.747512 3.317641 5.801763 4.892943 4.791498 6.244416 3.769668 6.024670 4.345897 6.389840 5.681694 3.237285 2.952425 3.511582 2.949247 3.492416 3.227487 3.669032 3.823531 0.000000 5.080907 6.419539 5.166512 4.056261 5.680834 8.477237 2.145061 3.077250 3.520792 1.093685 2.767041 4.135361 4.080447 4.909620 6.117235 6.299053 7.413248 5.366083 7.609602 6.022727 8.074798 7.387900 4.625463 4.161074 4.578964 3.553764 4.019059 3.465202 3.109457 4.349666 1.763930 0.000000 4.903222 6.640155 3.939426 2.417884 4.975177 7.088714 2.180369 2.729647 2.826301 1.088628 3.490583 4.142272 2.768710 4.943051 4.665925 4.965775 6.000160 4.150797 6.332677 5.033903 6.933461 6.391850 4.021918 4.124175 3.644753 3.847684 3.315234 3.430759 2.409722 3.856666 1.766706 1.767302 0.000000 5.392245 4.875974 4.622928 5.018539 7.212318 7.568080 2.189270 2.821190 2.716583 3.495326 1.091149 2.822004 4.127547 4.029737 6.044149 6.528026 6.806301 6.193995 7.626144 7.054703 8.335490 8.090742 6.789468 6.420640 7.194146 6.472565 7.222757 6.877131 3.863236 2.421898 3.789469 3.791084 4.345394 0.000000 5.273158 5.289591 5.524007 5.295949 7.054471 8.745730 2.154645 3.078871 3.469502 2.815855 1.094190 3.328761 4.728905 4.286413 6.834011 7.155552 7.846472 6.500892 8.351143 7.211404 8.907177 8.406663 6.343746 5.723285 6.686512 5.437970 6.426123 5.811356 3.837843 3.686183 3.197356 2.603002 3.804627 1.767704 0.000000 6.376464 6.433488 4.545134 4.886117 5.772490 7.706797 2.151415 3.504922 3.075833 2.752387 1.093617 4.112769 4.116328 5.335177 5.791894 5.875453 6.798247 5.237158 6.942042 5.839737 7.399716 6.919250 5.335188 4.807171 5.942746 4.950935 6.041837 5.582112 4.327812 3.098265 2.570998 3.064821 3.767978 1.763861 1.769854 0.000000 3.690397 2.782459 4.897752 4.921123 8.626154 7.431856 2.925850 2.202874 2.826746 4.361649 2.895806 1.083692 4.190952 2.055349 6.290399 7.226933 6.821059 7.154351 8.398015 8.280338 9.372827 9.330244 8.125662 7.986810 8.188544 7.900408 8.088022 7.946169 3.119011 2.607345 5.073869 4.650004 4.809812 2.274641 3.232078 3.872519 0.000000 7.036361 8.429363 2.066142 2.217928 5.152766 3.128872 4.966538 4.912697 3.881047 4.983980 6.183775 6.075761 2.427718 6.924823 1.094666 2.149085 2.083705 2.813404 3.211606 4.110015 4.392672 4.759652 5.246158 6.264989 4.860325 6.860335 5.602257 6.567917 4.715513 4.311888 4.982946 6.023476 4.397735 6.462538 7.071122 6.235711 6.487949 0.000000 7.389554 8.752778 2.707847 2.643012 2.708318 5.255343 3.919186 4.682815 3.636494 3.363310 4.892883 6.078187 2.680926 7.146529 2.675283 2.157226 4.113886 1.080577 3.401713 2.147649 3.865792 3.400008 2.617355 3.522264 2.671652 4.268960 3.591502 4.298879 4.663466 4.229216 2.841503 4.342957 3.073027 5.526071 5.666234 4.588434 6.419118 2.771236 0.000000 10.179564 11.016817 3.893775 5.400513 5.243944 2.853984 7.233775 7.598781 6.183254 7.326975 7.965758 8.635490 5.078700 9.701530 2.778917 2.154833 2.507888 3.406476 1.082772 3.872226 2.154275 3.398999 6.145278 7.212951 6.351703 8.306140 7.566571 8.464066 7.739406 6.126325 6.876475 8.399854 7.077618 8.102156 8.992519 7.607627 8.692049 3.465016 4.300681 0.000000 11.893578 12.822437 5.655960 6.918110 4.486086 5.325601 8.390956 9.103872 7.693279 8.170015 8.952849 10.270960 6.681657 11.427021 4.699255 3.388595 4.892978 3.868904 2.150164 3.386972 1.083675 2.140702 5.741768 6.779126 6.235915 8.064438 7.612318 8.431716 9.257609 7.713064 7.441043 9.140585 8.016555 9.260285 9.896012 8.339988 10.309683 5.284533 4.949465 2.475362 0.000000 11.659192 12.790836 6.047103 6.797358 2.531938 6.951274 7.810686 8.809082 7.564223 7.220744 8.292647 10.108890 6.696492 11.284408 5.392097 3.872151 6.179719 3.392142 3.411620 2.141628 2.162516 1.082871 3.894221 4.810842 4.650059 6.140221 6.015178 6.654771 8.921787 7.791109 6.312187 8.014574 7.147454 8.847191 9.060683 7.549748 10.223772 5.816115 4.280258 4.305708 2.491683 0.000000 9.556835 10.632745 6.222444 6.170243 2.561226 8.927096 5.442934 6.841977 6.166118 4.456155 5.525027 8.062653 6.051582 9.171240 6.538025 5.603733 7.855389 4.289895 6.290945 3.691606 5.884246 4.666800 2.137529 1.083104 3.394813 2.168043 3.870822 3.409126 7.042357 6.621098 3.405675 4.699692 4.855696 6.423535 5.813553 4.709455 8.212696 6.803570 4.035604 7.337227 6.716571 4.690134 0.000000 8.652366 10.579059 5.168072 4.249357 2.678447 7.143545 5.844376 6.531122 5.897430 4.724218 6.903092 8.003054 4.887823 8.861019 4.716079 4.003846 6.060205 2.918835 4.829765 2.884230 4.795214 3.948158 2.149510 3.400789 1.082828 3.875087 2.159593 3.406386 6.159545 6.689766 4.239946 5.336967 4.120215 7.736682 7.406973 6.613753 8.555042 4.333340 2.653984 5.778006 5.729752 4.411905 4.279294 0.000000 8.709041 10.037337 7.246203 6.489503 4.511384 10.317472 5.319540 6.591160 6.480242 4.036649 5.441598 7.723411 6.603575 8.588390 7.762400 7.184613 9.186473 5.835226 8.153929 5.609321 7.978103 6.806054 3.386159 2.146234 3.876343 1.084017 3.395687 2.153024 6.616808 7.155859 3.391905 3.691484 4.430435 6.503677 5.284857 4.953218 8.054316 7.770737 5.170399 9.181389 8.907637 6.935562 2.496587 4.959067 0.000000 7.682975 9.959085 6.333191 4.666476 4.567915 8.787518 5.708476 6.243051 6.198334 4.311655 6.820468 7.637998 5.525390 8.233636 6.272704 5.992349 7.675618 4.890351 7.061950 5.095697 7.191416 6.317909 3.384242 3.871877 2.143546 3.395109 1.083884 2.153566 5.641451 7.193539 4.212523 4.462025 3.583997 7.785688 6.987398 6.775536 8.380876 5.699018 4.154572 7.963275 8.169448 6.738221 4.954646 2.481282 4.294166 0.000000 7.716150 9.676515 7.286600 5.819146 5.246700 10.249371 5.450434 6.278258 6.487736 3.952012 6.127964 7.495770 6.360551 8.090079 7.644969 7.334704 9.102469 6.063247 8.459466 6.133826 8.494603 7.442029 3.864113 3.399993 3.401020 2.153261 2.153139 1.083549 5.897925 7.419527 3.815281 3.536821 3.769385 7.204159 5.949685 6.030339 8.132444 7.305047 5.212983 9.433552 9.493362 7.734624 4.308715 4.301657 2.483600 2.482237 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2268,-.4758,1.6398;-6.6723,.544,-.695;.3549,2.1058,-.2332;-.2631,.6802,1.4176;4.2589,-1.2796,-.5285;1.32,5.223,.5149;-1.6021,-.7974,-1.0232;-2.648,-.1049,-.1773;-1.4392,.688,-.6768;-.7274,-1.8353,-.3467;-1.8865,-1.1096,-2.4811;-3.9891,.2344,-.6816;-.4283,1.1253,.3066;-5.1279,.1139,.0005;1.4344,2.6095,.5927;2.769,2.038,.1368;1.3638,4.0723,.5379;2.8674,.6462,.0315;3.8693,2.8453,-.1367;4.0763,.0715,-.3474;5.077,2.252,-.5133;5.1886,.8734,-.6186;3.3601,-2.207,-.0275;2.9055,-3.185,-.9074;2.9904,-2.2252,1.3167;2.0665,-4.193,-.4359;2.1397,-3.2291,1.773;1.6763,-4.2151,.9019;-2.5927,-.3459,.8774;-1.5913,1.3795,-1.496;.242,-1.9124,-.8466;-1.2092,-2.8151,-.4102;-.5497,-1.6121,.7039;-2.4554,-.3255,-2.9833;-2.4529,-2.0423,-2.5623;-.946,-1.2372,-3.0244;-4.0759,.614,-1.6929;1.2396,2.2984,1.624;2.0137,.0204,.2486;3.7944,3.9228,-.0614;5.9362,2.8763,-.7286;6.1158,.398,-.9135;3.2212,-3.1459,-1.9427;3.3621,-1.4619,1.9887;1.7128,-4.9567,-1.119;1.8439,-3.2418,2.8156;1.0167,-4.9944,1.2647; 0.2097113 0.0867239 0.0680418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 6.77D-07 NBFU= 743 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= 759 757 757 757 759 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94380357272 -2050.94380357 1 2.044035831525e+03 -1.037793758872e+04 3.503158562339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5824 270.57 0.0329 0.000 105 111 -0.14099 108 109 0.67549 -2050.77540495 2 Singlet-A 4.9601 249.97 0.0108 0.000 108 110 0.62710 108 111 -0.13211 108 112 -0.23697 3 Singlet-A 4.9862 248.66 0.0260 0.000 104 111 0.14433 106 109 0.11150 108 110 0.29511 108 111 0.29112 108 112 0.49845 4 Singlet-A 5.0659 244.74 0.1446 0.000 108 111 0.59496 108 112 -0.32523 5 Singlet-A 5.1482 240.83 0.0667 0.000 107 109 0.57750 107 110 0.35123 107 113 -0.18018 6 Singlet-A 5.2772 234.95 0.1427 0.000 107 109 -0.39514 107 110 0.50755 107 113 -0.26701 7 Singlet-A 5.3840 230.28 0.0184 0.000 104 109 -0.10470 104 111 0.17238 106 109 0.61151 108 112 -0.17018 8 Singlet-A 5.4074 229.29 0.0575 0.000 107 110 0.24166 107 113 0.44203 107 114 -0.33032 107 115 0.27854 107 116 0.18517 9 Singlet-A 5.5301 224.20 0.0028 0.000 104 109 -0.12691 104 111 0.12947 105 109 0.31672 106 111 -0.15692 108 114 0.44974 108 115 0.33230 10 Singlet-A 5.5852 221.99 0.0453 0.000 104 109 -0.22046 104 112 -0.14672 105 109 -0.30724 105 111 -0.28399 106 112 0.38973 107 111 -0.11848 108 111 0.10687 108 112 0.11465 108 114 0.10666 PT37018.600S 2024-10-10T00:39:56.000 -101.57718 -101.57538 -19.19872 -19.18252 -19.13880 -14.33330 -10.33089 -10.29792 -10.29742 -10.26080 -10.25510 -10.22776 -10.22585 -10.21756 -10.21617 -10.21563 -10.21262 -10.19765 -10.19648 -10.19619 -10.19604 -10.19469 -10.19323 -10.19297 -10.19279 -10.19071 -10.18600 -10.17415 -9.49157 -9.48967 -7.25646 -7.25466 -7.24623 -7.24592 -7.24424 -7.24404 -1.13800 -1.10198 -1.05404 -0.93227 -0.93120 -0.90965 -0.89068 -0.87564 -0.84810 -0.82534 -0.78562 -0.78462 -0.77243 -0.76749 -0.75474 -0.74096 -0.71339 -0.68433 -0.66046 -0.64014 -0.62885 -0.61410 -0.60999 -0.58623 -0.57758 -0.57420 -0.54364 -0.53427 -0.53228 -0.50970 -0.50732 -0.50290 -0.49901 -0.49462 -0.48850 -0.48326 -0.46825 -0.46498 -0.45658 -0.45427 -0.44689 -0.43981 -0.42996 -0.42735 -0.42371 -0.41834 -0.41618 -0.40738 -0.40348 -0.39632 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0.23540 0.23737 0.23804 0.24104 0.24394 0.24629 0.25275 0.25342 0.25526 0.25764 0.26302 0.26322 0.26471 0.26831 0.26988 0.27132 0.27348 0.27502 0.27556 0.28198 0.28333 0.28457 0.28843 0.28899 0.29190 0.29597 0.29945 0.30276 0.30534 0.30858 0.31225 0.31754 0.31905 0.32071 0.32200 0.32463 0.33095 0.33697 0.33763 0.34051 0.34311 0.34477 0.34706 0.35668 0.36047 0.36051 0.36760 0.37235 0.37847 0.38234 0.38519 0.38658 0.39606 0.39936 0.40279 0.41115 0.41683 0.42164 0.42457 0.43199 0.43864 0.44434 0.44795 0.45201 0.45624 0.46174 0.46665 0.47569 0.48160 0.48553 0.49265 0.49352 0.49797 0.51136 0.51921 0.52459 0.52550 0.53094 0.53399 0.54339 0.54711 0.54988 0.55382 0.55784 0.55846 0.56571 0.56931 0.57594 0.58463 0.58618 0.58736 0.58968 0.60098 0.61055 0.61214 0.61539 0.61946 0.62233 0.62880 0.63140 0.63923 0.64147 0.64811 0.65164 0.65556 0.66039 0.66220 0.66461 0.66829 0.67315 0.67495 0.67817 0.68144 0.68479 0.68621 0.69151 0.69567 0.69793 0.70079 0.70310 0.70736 0.71281 0.71505 0.71691 0.71930 0.72478 0.73072 0.73567 0.73913 0.74202 0.74535 0.74826 0.75528 0.75861 0.76044 0.76441 0.76995 0.78123 0.78512 0.79097 0.79253 0.79452 0.80299 0.81241 0.81431 0.82304 0.82433 0.83071 0.83457 0.84125 0.84586 0.85129 0.85259 0.85738 0.86142 0.86903 0.87560 0.88279 0.88735 0.89013 0.89832 0.90164 0.91332 0.91736 0.91976 0.92709 0.93203 0.93543 0.93679 0.93809 0.94352 0.94879 0.95153 0.95553 0.96206 0.97307 0.98840 1.00005 1.00068 1.00350 1.00881 1.01344 1.02009 1.02936 1.03510 1.04186 1.04297 1.04729 1.05458 1.05900 1.06327 1.07306 1.08137 1.09146 1.09656 1.10552 1.11190 1.11598 1.12440 1.12793 1.13400 1.14566 1.15862 1.16552 1.16938 1.18416 1.18646 1.20921 1.21087 1.21869 1.22979 1.23744 1.25902 1.27397 1.28892 1.30737 1.31477 1.31678 1.31988 1.32752 1.34303 1.35098 1.36655 1.36927 1.37529 1.40447 1.41078 1.42477 1.43429 1.44339 1.44628 1.45780 1.46522 1.47163 1.47710 1.48559 1.48770 1.49868 1.50305 1.50531 1.51165 1.52105 1.52772 1.53448 1.54643 1.55344 1.55416 1.56139 1.56314 1.56782 1.58000 1.58713 1.59389 1.59704 1.59962 1.60800 1.61378 1.62453 1.63536 1.64222 1.64630 1.65145 1.65386 1.66537 1.66761 1.67473 1.67799 1.69405 1.69671 1.70559 1.71494 1.71770 1.72706 1.73651 1.73771 1.74477 1.75335 1.76257 1.77495 1.78031 1.79004 1.79108 1.80050 1.80103 1.81507 1.82568 1.82919 1.83976 1.84661 1.85447 1.86199 1.87163 1.88003 1.89462 1.89584 1.90169 1.90659 1.91078 1.91950 1.92564 1.93265 1.94143 1.94929 1.95541 1.96212 1.96371 1.97304 1.97810 1.98697 1.99447 2.01025 2.01752 2.01988 2.02557 2.02813 2.03248 2.04095 2.05446 2.06021 2.06620 2.07660 2.08072 2.08549 2.08996 2.10647 2.11464 2.12453 2.13778 2.15096 2.16588 2.17741 2.18251 2.20946 2.22176 2.22814 2.24066 2.24767 2.26074 2.26812 2.27947 2.28784 2.29879 2.32326 2.32724 2.33883 2.34079 2.35420 2.37461 2.39121 2.40106 2.40567 2.40972 2.41987 2.43073 2.44737 2.45714 2.46536 2.47312 2.49386 2.49934 2.50371 2.50874 2.51725 2.52887 2.53417 2.55559 2.55991 2.56867 2.60421 2.61373 2.61613 2.62543 2.63631 2.65024 2.65582 2.66004 2.66954 2.67494 2.69372 2.70071 2.70868 2.71107 2.71736 2.72935 2.73783 2.74314 2.74639 2.75544 2.75630 2.76481 2.77357 2.78217 2.78346 2.79537 2.79677 2.80513 2.80821 2.81401 2.81718 2.82577 2.83921 2.84439 2.85157 2.85742 2.86145 2.87733 2.88693 2.89323 2.89607 2.90535 2.91462 2.92441 2.92946 2.93500 2.94451 2.95317 2.96472 2.97437 2.99414 3.00019 3.03543 3.05062 3.05759 3.06424 3.07080 3.07668 3.08859 3.09788 3.10863 3.12355 3.12664 3.13889 3.15077 3.15840 3.16691 3.18420 3.19234 3.20338 3.23425 3.26888 3.28434 3.28761 3.31452 3.33681 3.35767 3.36678 3.37797 3.38496 3.42052 3.44255 3.45392 3.52024 3.53089 3.54424 3.55649 3.59504 3.61132 3.63234 3.64418 3.66222 3.67762 3.70383 3.71461 3.76942 3.79170 3.81466 3.83516 3.84246 3.87216 3.94402 3.97554 3.99062 4.01553 4.02535 4.02643 4.05675 4.09959 4.13625 4.14184 4.14562 4.17602 4.18341 4.21994 4.26299 4.29912 4.31766 4.52003 4.54631 4.60598 4.82697 4.84957 5.11146 5.11989 5.14242 5.28661 5.38252 5.42775 5.64818 5.89692 5.90354 9.74611 9.78083 23.48967 23.58566 23.62338 23.75820 23.78165 23.85952 23.86967 23.93056 23.93908 23.94996 23.95528 23.96482 23.99546 24.00044 24.06119 24.06462 24.08128 24.08827 24.16559 24.17661 24.18181 24.35799 25.79429 25.86011 25.91318 26.05027 26.43171 26.52669 35.88366 49.91272 49.97255 50.01696 215.73606 215.77318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.388738 0.553891 0.247251 -0.182193 0.008359 -0.225280 0.605176 0.427862 0.029216 -1.162957 -0.359327 -0.642354 -0.836007 -0.660495 0.507369 0.639065 -0.506891 0.628505 -0.314606 -0.734107 -0.255347 -0.502778 -0.267323 -0.044180 -0.110055 -0.012666 -0.039884 -0.131096 0.180675 0.173804 0.174227 0.151927 0.168786 0.133274 0.156637 0.157655 0.148300 0.247682 0.184668 0.149980 0.136395 0.134023 0.130767 0.140160 0.127349 0.132170 0.123636 -0.00000 1.5096 -4.3680 -1.7915 4.9566 -184.8224 -195.7080 -173.8073 3.1519 4.7172 -1.0763 -0.0432 -10.9288 10.9719 3.1519 4.7172 -1.0763 81.6170 -188.0338 8.1233 -38.8556 53.8316 -28.2457 -20.8238 -16.2310 -13.7971 4.7591 -13662.6696 -6452.2660 -1232.1045 249.3475 -51.9034 -91.2195 -49.8352 -9.4332 -14.6633 -3205.6084 -2435.3046 -1103.8496 -38.0344 -63.9613 -40.7214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cypermethrin-theta CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9438036 RMSD=7.410e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 3.1668866959 -4.2613553593 1.2423089911 0 3.7414701831 -5.298262959 -1.4363974082 0 -1.7609897344 -0.6766867675 -0.8055264085 0 -0.6432622523 -0.8702971317 1.1572905766 0 -1.4120218379 4.3272004057 0.4705679687 0 -4.907166934 -1.7918198605 -1.0626015621 0 1.8209828131 -0.4533877172 -0.7629971241 0 1.7292449437 -1.8956337378 -0.3152327627 0 0.5012436431 -1.2181406975 -0.9257260504 0 1.9562466177 0.6076550772 0.3120925734 0 2.5442347207 -0.1002999799 -2.0499593937 0 2.3756225853 -3.0018123823 -1.0407849552 0 -0.650840575 -0.9264203783 -0.0496477606 0 3.0028518898 -4.0357572679 -0.4801914751 0 -2.9717729157 -0.3214822399 -0.092107233 0 -3.2293839759 1.1753224941 -0.1863165556 0 -4.0487538221 -1.1465446363 -0.6464703179 0 -2.1897143628 2.0295917035 0.1972294637 0 -4.4519471103 1.6949200802 -0.6016584498 0 -2.3862126898 3.4063888153 0.163068137 0 -4.6338735654 3.0800305803 -0.6275056293 0 -3.6123172902 3.9377569502 -0.2470510062 0 -0.2656231161 3.9680132775 1.1602646061 0 0.9502260266 4.3793942076 0.6218333598 0 -0.3184658531 3.3039420936 2.385013822 0 2.1295263672 4.1193064526 1.3174631954 0 0.867906858 3.0366122199 3.0637810106 0 2.0933179243 3.4428195244 2.5354550454 0 1.6567147043 -2.0204004673 0.7584978512 0 0.2328835311 -1.4784063156 -1.9418812068 0 1.5439345141 1.5614039832 -0.0287452225 0 3.0149608121 0.7677681125 0.5348795072 0 1.4527186123 0.3324656503 1.2372095045 0 2.3852211817 -0.8313176705 -2.8442724908 0 3.6208130176 -0.0277237282 -1.8684005661 0 2.1974883256 0.8697196832 -2.4171485682 0 2.3504678813 -2.9886640451 -2.1241051591 0 -2.8356943994 -0.6009899903 0.9574886623 0 -1.2425968866 1.6247126053 0.5238592178 0 -5.2563321607 1.0362963472 -0.9042698891 0 -5.5834995756 3.4894895385 -0.9513953297 0 -3.7353622487 5.0134557491 -0.2655386384 0 0.9530517814 4.9021625954 -0.3267553266 0 -1.2743665036 3.0004174995 2.7932333383 0 3.0773601089 4.4405307585 0.9009080781 0 0.8311913246 2.513546205 4.0123895514 0 3.0120148077 3.2334933029 3.0704841878 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1669,-4.2614,1.2423;3.7415,-5.2983,-1.4364;-1.761,-.6767,-.8055;-.6433,-.8703,1.1573;-1.412,4.3272,.4706;-4.9072,-1.7918,-1.0626;1.821,-.4534,-.763;1.7292,-1.8956,-.3152;.5012,-1.2181,-.9257;1.9562,.6077,.3121;2.5442,-.1003,-2.05;2.3756,-3.0018,-1.0408;-.6508,-.9264,-.0496;3.0029,-4.0358,-.4802;-2.9718,-.3215,-.0921;-3.2294,1.1753,-.1863;-4.0488,-1.1465,-.6465;-2.1897,2.0296,.1972;-4.4519,1.6949,-.6017;-2.3862,3.4064,.1631;-4.6339,3.08,-.6275;-3.6123,3.9378,-.2471;-.2656,3.968,1.1603;.9502,4.3794,.6218;-.3185,3.3039,2.385;2.1295,4.1193,1.3175;.8679,3.0366,3.0638;2.0933,3.4428,2.5355;1.6567,-2.0204,.7585;.2329,-1.4784,-1.9419;1.5439,1.5614,-.0287;3.015,.7678,.5349;1.4527,.3325,1.2372;2.3852,-.8313,-2.8443;3.6208,-.0277,-1.8684;2.1975,.8697,-2.4171;2.3505,-2.9887,-2.1241;-2.8357,-.601,.9575;-1.2426,1.6247,.5239;-5.2563,1.0363,-.9043;-5.5835,3.4895,-.9514;-3.7354,5.0135,-.2655;.9531,4.9022,-.3268;-1.2744,3.0004,2.7932;3.0774,4.4405,.9009;.8312,2.5135,4.0124;3.012,3.2335,3.0705; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-theta CONF28 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2779.8548214539 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554301684 0.000000 2.929299 0.000000 6.428643 7.213462 0.000000 5.101347 6.749813 2.267036 0.000000 9.763466 11.083526 5.175817 5.298732 0.000000 8.752232 9.339903 3.347841 4.894692 7.211731 0.000000 4.509249 5.254955 3.589178 3.151797 5.901527 6.866525 0.000000 3.176380 4.109008 3.729337 2.974631 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1.093530 2.801280 4.747512 3.317641 5.801763 4.892943 4.791498 6.244416 3.769668 6.024670 4.345897 6.389840 5.681694 3.237285 2.952425 3.511582 2.949247 3.492416 3.227487 3.669032 3.823531 0.000000 5.080907 6.419539 5.166512 4.056261 5.680834 8.477237 2.145061 3.077250 3.520792 1.093685 2.767041 4.135361 4.080447 4.909620 6.117235 6.299053 7.413248 5.366083 7.609602 6.022727 8.074798 7.387900 4.625463 4.161074 4.578964 3.553764 4.019059 3.465202 3.109457 4.349666 1.763930 0.000000 4.903222 6.640155 3.939426 2.417884 4.975177 7.088714 2.180369 2.729647 2.826301 1.088628 3.490583 4.142272 2.768710 4.943051 4.665925 4.965775 6.000160 4.150797 6.332677 5.033903 6.933461 6.391850 4.021918 4.124175 3.644753 3.847684 3.315234 3.430759 2.409722 3.856666 1.766706 1.767302 0.000000 5.392245 4.875974 4.622928 5.018539 7.212318 7.568080 2.189270 2.821190 2.716583 3.495326 1.091149 2.822004 4.127547 4.029737 6.044149 6.528026 6.806301 6.193995 7.626144 7.054703 8.335490 8.090742 6.789468 6.420640 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7.770737 5.170399 9.181389 8.907637 6.935562 2.496587 4.959067 0.000000 7.682975 9.959085 6.333191 4.666476 4.567915 8.787518 5.708476 6.243051 6.198334 4.311655 6.820468 7.637998 5.525390 8.233636 6.272704 5.992349 7.675618 4.890351 7.061950 5.095697 7.191416 6.317909 3.384242 3.871877 2.143546 3.395109 1.083884 2.153566 5.641451 7.193539 4.212523 4.462025 3.583997 7.785688 6.987398 6.775536 8.380876 5.699018 4.154572 7.963275 8.169448 6.738221 4.954646 2.481282 4.294166 0.000000 7.716150 9.676515 7.286600 5.819146 5.246700 10.249371 5.450434 6.278258 6.487736 3.952012 6.127964 7.495770 6.360551 8.090079 7.644969 7.334704 9.102469 6.063247 8.459466 6.133826 8.494603 7.442029 3.864113 3.399993 3.401020 2.153261 2.153139 1.083549 5.897925 7.419527 3.815281 3.536821 3.769385 7.204159 5.949685 6.030339 8.132444 7.305047 5.212983 9.433552 9.493362 7.734624 4.308715 4.301657 2.483600 2.482237 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2268,-.4758,1.6398;-6.6723,.544,-.695;.3549,2.1058,-.2332;-.2631,.6802,1.4176;4.2589,-1.2796,-.5285;1.32,5.223,.5149;-1.6021,-.7974,-1.0232;-2.648,-.1049,-.1773;-1.4392,.688,-.6768;-.7274,-1.8353,-.3467;-1.8865,-1.1096,-2.4811;-3.9891,.2344,-.6816;-.4283,1.1253,.3066;-5.1279,.1139,.0005;1.4344,2.6095,.5927;2.769,2.038,.1368;1.3638,4.0723,.5379;2.8674,.6462,.0315;3.8693,2.8453,-.1367;4.0763,.0715,-.3474;5.077,2.252,-.5133;5.1886,.8734,-.6186;3.3601,-2.207,-.0275;2.9055,-3.185,-.9074;2.9904,-2.2252,1.3167;2.0665,-4.193,-.4359;2.1397,-3.2291,1.773;1.6763,-4.2151,.9019;-2.5927,-.3459,.8774;-1.5913,1.3795,-1.496;.242,-1.9124,-.8466;-1.2092,-2.8151,-.4102;-.5497,-1.6121,.7039;-2.4554,-.3255,-2.9833;-2.4529,-2.0423,-2.5623;-.946,-1.2372,-3.0244;-4.0759,.614,-1.6929;1.2396,2.2984,1.624;2.0137,.0204,.2486;3.7944,3.9228,-.0614;5.9362,2.8763,-.7286;6.1158,.398,-.9135;3.2212,-3.1459,-1.9427;3.3621,-1.4619,1.9887;1.7128,-4.9567,-1.119;1.8439,-3.2418,2.8156;1.0167,-4.9944,1.2647; 0.2097113 0.0867239 0.0680418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1279 RedAO= T EigKep= 1.14D-06 NBF= 1279 NBsUse= 1272 1.00D-06 EigRej= 9.77D-07 NBFU= 1272 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= 1391 1381 1382 1385 1391 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94912164346 -2051.03391364884 -0.084792005383 -2051.03347797166 0.000435677180 -2051.03449431227 -0.001016340601 -2051.03453639270 -0.000042080435 -2051.03454426875 -0.000007876049 -2051.03454673168 -0.000002462928 -2051.03454694421 -0.000000212529 -2051.03454696693 -0.000000022723 -2051.03454696875 -0.000000001817 -2051.03454696867 0.000000000073 -2051.03454696877 -0.000000000096 -2051.03454697 12 2.043643203217e+03 -1.037809982219e+04 3.503622680716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.67807 6.76239 6.89740 6.93261 7.02582 7.03810 7.07632 7.08100 7.08342 7.10847 7.11248 7.12616 7.14091 7.15640 7.15845 7.16603 7.17598 7.18778 7.20726 7.21132 7.21943 7.22412 7.26670 7.26855 7.28420 7.29078 7.29651 7.30092 7.31150 7.31853 7.32972 7.33918 7.34619 7.35289 7.35849 7.36271 7.37670 7.40255 7.42316 7.43321 7.43905 7.44542 7.44808 7.45762 7.47062 7.47464 7.48436 7.49021 7.50689 7.52894 7.54838 7.55613 7.56397 7.58571 7.60413 7.62087 7.62240 7.62520 7.65287 7.66243 7.68173 7.69548 7.70137 7.71242 7.74688 7.78309 7.80211 7.82642 7.84970 7.86147 7.88364 7.90048 7.90310 7.93513 7.94240 7.95029 7.95537 7.96258 7.96597 7.98110 8.00044 8.01658 8.02136 8.03996 8.05503 8.08812 8.09989 8.11715 8.12626 8.15689 8.18178 8.21276 8.25449 8.27158 8.28026 8.28557 8.29126 8.30200 8.32535 8.34606 8.39202 8.44561 8.45355 8.47725 8.51691 8.57630 8.58426 8.61347 8.68943 8.71858 8.73665 8.88389 9.02052 9.37139 9.38896 10.00002 10.04103 10.20278 10.21301 10.89213 10.91582 11.17273 14.41529 14.44188 14.45775 14.46661 14.48697 14.49148 14.59867 14.61205 14.69685 14.80252 14.94460 15.07927 15.09359 15.11134 15.21097 23.95304 24.05318 24.08528 24.32015 24.44658 24.56702 24.60827 24.65116 24.73767 24.95610 24.96138 24.96790 24.97628 25.15390 25.25425 25.37167 25.38246 25.39621 25.40445 25.68713 25.79053 25.80038 25.86426 26.03804 26.55976 26.61640 27.66858 28.24451 37.02235 50.23958 50.28689 50.50447 216.01535 216.05528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.314299 -0.281427 -0.519748 -0.696235 -0.846685 -1.044225 0.431748 0.332134 -0.067437 -0.712846 -0.423227 0.282864 0.369653 -0.291958 0.721085 0.476010 0.553694 -0.755230 -0.201869 0.324652 -0.153880 -0.139861 0.931778 -0.458578 -0.332505 0.092779 -0.025470 -0.379202 0.167941 0.126625 0.239644 0.142789 0.187734 0.147818 0.151299 0.148848 0.161977 0.212801 0.322149 0.155137 0.138389 0.140950 0.144652 0.146547 0.128660 0.135973 0.128351 -0.00000 1.4782 -4.3954 -1.8059 4.9765 -183.6443 -195.6970 -173.4146 2.5643 4.3193 -1.1694 0.6076 -11.4450 10.8374 2.5643 4.3193 -1.1694 77.2131 -187.8007 8.2908 -40.1206 50.2997 -26.1640 -20.8266 -15.4257 -14.0947 4.4620 -13596.9870 -6456.1966 -1231.8148 233.0259 -62.1178 -100.4856 -52.0249 -11.4539 -13.9728 -3196.5406 -2427.9003 -1103.8521 -35.3322 -63.4374 -39.5453 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 APULGAR 2024-10-10T00:00:00.000 0 Single Point Cypermethrin-theta CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.034547 RMSD=5.653e-09 Dipole=1.1415913,1.5905606,-0.0178896 Quadrupole=-2.2615254,-4.8503208,7.1118462,-4.1106823,-4.9360729,-1.6110957 PG=C01 [X(C22H19Cl2N1O3)] 0 3.1668866959 -4.2613553593 1.2423089911 0 3.7414701831 -5.298262959 -1.4363974082 0 -1.7609897344 -0.6766867675 -0.8055264085 0 -0.6432622523 -0.8702971317 1.1572905766 0 -1.4120218379 4.3272004057 0.4705679687 0 -4.907166934 -1.7918198605 -1.0626015621 0 1.8209828131 -0.4533877172 -0.7629971241 0 1.7292449437 -1.8956337378 -0.3152327627 0 0.5012436431 -1.2181406975 -0.9257260504 0 1.9562466177 0.6076550772 0.3120925734 0 2.5442347207 -0.1002999799 -2.0499593937 0 2.3756225853 -3.0018123823 -1.0407849552 0 -0.650840575 -0.9264203783 -0.0496477606 0 3.0028518898 -4.0357572679 -0.4801914751 0 -2.9717729157 -0.3214822399 -0.092107233 0 -3.2293839759 1.1753224941 -0.1863165556 0 -4.0487538221 -1.1465446363 -0.6464703179 0 -2.1897143628 2.0295917035 0.1972294637 0 -4.4519471103 1.6949200802 -0.6016584498 0 -2.3862126898 3.4063888153 0.163068137 0 -4.6338735654 3.0800305803 -0.6275056293 0 -3.6123172902 3.9377569502 -0.2470510062 0 -0.2656231161 3.9680132775 1.1602646061 0 0.9502260266 4.3793942076 0.6218333598 0 -0.3184658531 3.3039420936 2.385013822 0 2.1295263672 4.1193064526 1.3174631954 0 0.867906858 3.0366122199 3.0637810106 0 2.0933179243 3.4428195244 2.5354550454 0 1.6567147043 -2.0204004673 0.7584978512 0 0.2328835311 -1.4784063156 -1.9418812068 0 1.5439345141 1.5614039832 -0.0287452225 0 3.0149608121 0.7677681125 0.5348795072 0 1.4527186123 0.3324656503 1.2372095045 0 2.3852211817 -0.8313176705 -2.8442724908 0 3.6208130176 -0.0277237282 -1.8684005661 0 2.1974883256 0.8697196832 -2.4171485682 0 2.3504678813 -2.9886640451 -2.1241051591 0 -2.8356943994 -0.6009899903 0.9574886623 0 -1.2425968866 1.6247126053 0.5238592178 0 -5.2563321607 1.0362963472 -0.9042698891 0 -5.5834995756 3.4894895385 -0.9513953297 0 -3.7353622487 5.0134557491 -0.2655386384 0 0.9530517814 4.9021625954 -0.3267553266 0 -1.2743665036 3.0004174995 2.7932333383 0 3.0773601089 4.4405307585 0.9009080781 0 0.8311913246 2.513546205 4.0123895514 0 3.0120148077 3.2334933029 3.0704841878