Gaussian 16 GINC-CIBELES21 ALCAMI Optimization Cypermethrin-beta CONF4 gas EM64L-G16RevC.01 17-Sep-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:-3.9272,-.3108,1.7925;-4.8889,.4734,-.812;1.9174,-1.7497,-.8975;1.253,-1.7463,1.2417;1.9081,3.2478,-.4072;4.8101,-2.3255,-2.4098;-1.3095,-3.1105,.04;-1.5747,-1.6482,.2426;-.3418,-2.0833,-.5184;-.9505,-3.9412,1.2468;-2.1212,-3.87,-.982;-2.646,-.9453,-.4813;.9883,-1.8467,.0771;-3.6839,-.3521,.0919;3.2455,-1.4893,-.4914;3.5083,-.0251,-.1991;4.1024,-1.9569,-1.5842;2.5628,.9414,-.4889;4.7244,.3314,.3707;2.8178,2.2681,-.1596;4.9856,1.6618,.6481;4.0316,2.6364,.3979;.5864,3.0242,-.1341;-.3423,3.5951,-.9918;.1694,2.3015,.9782;-1.6962,3.4479,-.7296;-1.1873,2.1561,1.2213;-2.1257,2.7258,.3734;-1.3795,-1.2894,1.2474;-.3711,-1.9671,-1.5963;-.3174,-4.7839,.9631;-1.8614,-4.3483,1.6883;-.4327,-3.3751,2.0163;-2.3278,-3.2911,-1.8814;-3.0804,-4.1704,-.5576;-1.5934,-4.774,-1.2887;-2.5958,-.8969,-1.562;3.4939,-2.0754,.4012;1.6233,.6837,-.9593;5.468,-.4241,.5936;5.9345,1.9431,1.0847;4.2191,3.6748,.6361;0,4.1557,-1.852;.8899,1.8572,1.653;-2.4186,3.8973,-1.3981;-1.5117,1.594,2.0871;-3.182,2.6122,.5741; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488609/Gau-1654951.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488609/" 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-beta CONF4 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 1.7184 1.7177 1.3501 1.413 1.1985 1.3597 1.368 1.1482 1.4999 1.5176 1.5085 1.5101 1.5128 1.4716 1.0846 1.4764 1.0845 1.0915 1.091 1.0866 1.0894 1.091 1.0908 1.3258 1.083 1.5161 1.4653 1.0963 1.3827 1.3895 1.3905 1.0818 1.3839 1.0832 1.3855 1.3867 1.0817 1.0817 1.3871 1.3905 1.3869 1.0822 1.3859 1.0826 1.3866 1.082 1.3871 1.082 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.9114 119.4916 118.0947 119.1273 121.0235 115.7314 113.1009 121.8663 114.5684 118.8923 114.4866 115.3884 122.3093 114.9005 119.0259 116.564 114.0776 110.8099 109.3021 113.1416 107.5449 108.0496 107.7982 113.1648 110.3512 110.3066 107.5017 107.4596 107.8577 124.8131 118.5873 116.5993 122.9187 109.899 127.1822 114.1971 123.3289 122.4623 113.3463 106.0522 110.3923 110.5234 108.6641 107.7102 121.0746 118.5887 120.3367 119.462 121.2247 119.3109 119.6088 120.4178 119.9728 121.4444 117.892 120.6365 120.6383 119.7758 119.5721 119.2418 119.7126 121.0447 117.1395 122.3027 120.5145 119.5362 119.5264 120.9357 119.238 120.8224 119.9394 120.5407 119.3965 120.0618 120.7912 119.2322 119.976 119.3769 120.3373 120.2849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 -1 -2 178.493 estimate D2E/DX2|estimate D2E/DX2 182.0145 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 -1.3898 178.502 -80.8717 157.6928 41.2905 43.0471 -138.8387 -144.7436 37.6386 -140.874 6.1908 2.8913 149.9561 0.2264 145.8898 -142.7216 2.9418 -151.2574 90.3956 -29.7301 -80.9429 160.7101 40.5844 62.8923 -55.4546 -175.5804 38.1466 -82.3572 158.5645 -30.538 -151.0418 89.8798 -176.388 63.1083 -55.9701 135.199 -7.8433 -6.9344 -149.9767 118.3974 -61.8299 -170.2243 9.5484 -28.4188 151.3539 135.9479 -44.1661 -153.884 26.002 -9.9704 169.9156 0.3526 179.0338 -179.4242 -0.743 -8.0297 171.8999 110.8623 -69.208 -131.1489 48.7808 177.536 -1.9023 -2.3924 178.1693 -179.9084 0.3791 0.0218 -179.6908 -178.9668 2.9704 0.4823 -177.5805 1.8253 -179.5309 -178.4608 0.1829 -179.2834 1.0592 -1.1533 179.1893 -1.2588 178.3939 -179.9053 -0.2526 -177.2836 2.2416 0.3792 179.9043 177.585 -2.2193 0.0458 -179.7585 -0.6024 179.7668 179.8794 0.2485 -0.2554 -179.9729 179.5507 -0.1669 0.396 -179.9318 -179.9756 -0.3034 0.0366 -179.6357 179.752 0.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 774 A 746 A 1194 774 2899.6705715042 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= 1.00D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 7.53D-07 NBFU= 745 Berny optimization. local minimum Step number 34 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00111 0.00277 0.00380 0.00449 0.01137 0.01608 0.01929 0.01963 0.02012 0.02141 0.02171 0.02237 0.02247 0.02250 0.02251 0.02260 0.02264 0.02265 0.02269 0.02271 0.02276 0.02279 0.02288 0.02333 0.02428 0.02432 0.02450 0.02734 0.02847 0.03150 0.03904 0.04121 0.04651 0.05332 0.05535 0.05597 0.05844 0.05859 0.05933 0.07475 0.07527 0.08809 0.09325 0.09991 0.10509 0.11078 0.12546 0.13736 0.15514 0.15611 0.15924 0.15962 0.15995 0.15996 0.16001 0.16003 0.16008 0.16014 0.16022 0.16027 0.16034 0.16050 0.16077 0.16178 0.16381 0.17425 0.18903 0.20916 0.21957 0.22007 0.22115 0.22449 0.23019 0.23369 0.23503 0.23602 0.24341 0.24604 0.25001 0.25153 0.25250 0.26208 0.26265 0.28085 0.28791 0.30872 0.31265 0.31517 0.32558 0.33716 0.33856 0.34311 0.34625 0.34674 0.34702 0.34713 0.34880 0.35043 0.35403 0.35440 0.35467 0.35604 0.35642 0.35674 0.35736 0.35756 0.35788 0.35804 0.35845 0.35915 0.35985 0.36026 0.36631 0.40828 0.42171 0.43064 0.43489 0.44162 0.45269 0.47128 0.47719 0.47831 0.47905 0.48047 0.48115 0.48422 0.51931 0.52086 0.54362 0.57399 0.63993 1.05824 1.36185 3.71171 -3.58242720e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29865 3.30051 2.58845 2.71683 2.27884 2.60001 2.62107 2.17668 2.86043 2.89586 2.86615 2.86867 2.88796 2.78566 2.04808 2.79238 2.04649 2.06844 2.06723 2.05782 2.06197 2.06748 2.06649 2.51588 2.04804 2.88632 2.77508 2.06935 2.62578 2.63906 2.63699 2.04109 2.63105 2.04873 2.63020 2.63190 2.04786 2.04608 2.62974 2.63660 2.63439 2.04680 2.63147 2.04640 2.63341 2.04849 2.63497 2.04767 2.04548 2.03461 2.09358 2.05360 2.08673 2.09819 2.02254 1.98054 2.13756 1.99269 2.07972 1.98329 2.01688 2.12322 2.01638 2.06959 2.04765 1.98873 1.92675 1.90776 1.96116 1.88252 1.88982 1.89391 1.97083 1.92014 1.92048 1.88242 1.88215 1.88533 2.18729 2.06696 2.02892 2.14924 1.91399 2.21996 1.99079 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0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.29865 3.30052 2.58845 2.71684 2.27884 2.60001 2.62107 2.17668 2.86044 2.89586 2.86615 2.86868 2.88796 2.78566 2.04808 2.79238 2.04649 2.06844 2.06723 2.05782 2.06197 2.06748 2.06649 2.51588 2.04804 2.88631 2.77509 2.06934 2.62577 2.63906 2.63699 2.04109 2.63105 2.04873 2.63020 2.63190 2.04786 2.04608 2.62974 2.63660 2.63439 2.04680 2.63147 2.04640 2.63341 2.04849 2.63497 2.04767 2.04548 2.03461 2.09356 2.05360 2.08673 2.09820 2.02254 1.98053 2.13755 1.99270 2.07972 1.98329 2.01689 2.12321 2.01638 2.06960 2.04766 1.98873 1.92675 1.90776 1.96116 1.88252 1.88982 1.89391 1.97083 1.92014 1.92048 1.88243 1.88214 1.88533 2.18730 2.06695 2.02892 2.14924 1.91399 2.21996 1.99079 2.16019 2.13220 1.96437 1.85815 1.89511 1.95828 1.89536 1.89036 2.09904 2.08248 2.10094 2.08545 2.11253 2.08519 2.08534 2.10080 2.09702 2.12936 2.04564 2.10713 2.10670 2.08963 2.08680 2.08039 2.07839 2.12440 2.04265 2.12816 2.11072 2.08270 2.07638 2.12409 2.07932 2.09492 2.10894 2.10116 2.08687 2.09514 2.10400 2.08599 2.09319 2.08843 2.09787 2.09688 3.11810 3.16877 -0.02577 3.11371 -1.58317 2.54763 0.51570 0.60837 -2.58227 -2.42463 0.77840 -2.47060 0.10903 0.05186 2.63149 0.00174 2.53886 -2.48809 0.04903 -2.67725 1.53795 -0.56566 -1.45722 2.75798 0.65438 1.04712 -1.02086 -3.12447 0.64847 -1.45557 2.75238 -0.55467 -2.65871 1.54924 -3.08797 1.09118 -0.98406 2.35969 -0.14117 -0.11129 -2.61215 2.19653 -0.93952 -2.83460 0.31253 -0.37598 2.77116 2.34114 -0.80268 -2.72620 0.41317 -0.20470 2.93467 0.00167 3.13746 3.13782 -0.00957 0.11597 -3.06608 2.21143 -0.97063 -1.98276 1.11837 3.07634 -0.05919 -0.02436 3.12329 -3.09964 0.04995 0.00145 -3.13215 3.12039 0.02955 -0.02717 -3.11801 0.01685 -3.13588 -3.13273 -0.00227 -3.10475 0.03896 -0.01154 3.13216 -0.01181 3.12761 3.14089 -0.00287 -3.07679 0.05834 0.00402 3.13915 3.08171 -0.06450 0.00392 3.14089 -0.00688 3.14061 3.14137 0.00567 -0.00911 3.13541 3.13714 -0.00152 0.00177 -3.13661 3.13744 -0.00094 0.00632 -3.13848 -3.13822 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.001258 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.734757e-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 1.7456 1.7466 1.3698 1.4377 1.2059 1.3759 1.387 1.1518 1.5137 1.5324 1.5167 1.518 1.5282 1.4741 1.0838 1.4777 1.083 1.0946 1.0939 1.0889 1.0912 1.0941 1.0935 1.3313 1.0838 1.5274 1.4685 1.0951 1.3895 1.3965 1.3954 1.0801 1.3923 1.0841 1.3918 1.3927 1.0837 1.0827 1.3916 1.3952 1.3941 1.0831 1.3925 1.0829 1.3935 1.084 1.3944 1.0836 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.5745 119.9532 117.6624 119.561 120.2172 115.8831 113.4763 122.4734 114.173 119.159 113.6339 115.5589 121.6518 115.53 118.5788 117.3215 113.9461 110.3945 109.3067 112.3662 107.8605 108.2785 108.5129 112.9203 110.0158 110.0354 107.855 107.839 108.0216 125.3228 118.428 116.2485 123.1423 109.6635 127.1941 114.0638 123.7693 122.1662 112.5486 106.4648 108.5816 112.202 108.5961 108.3099 120.266 119.3179 120.3751 119.4878 121.0392 119.4721 119.4813 120.367 120.1501 122.0034 117.2066 120.7294 120.705 119.727 119.565 119.1974 119.0832 121.7193 117.0343 121.9352 120.9352 119.3299 118.9674 121.7016 119.1362 120.0301 120.8331 120.3876 119.5689 120.0426 120.5505 119.5184 119.9309 119.6581 120.1993 120.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 -1 178.6541 -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 -1.4798 178.3981 -90.7176 145.9594 29.5384 34.8583 -147.953 -138.9253 44.5951 -141.556 6.2461 2.9712 150.7732 0.0981 145.4662 -142.5577 2.8104 -153.3927 88.1206 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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 1 Grimme-D3 -0.0588984460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.2052213 0.1160756 0.0830188 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= 758 758 758 758 758 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= 744 1.00D-06 EigRej= 9.25D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 8.85727693e-01 1.14678657e-01 4.93040724e-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 -0.001919613 0.000145990 0.014400720 -0.009926040 0.006702619 -0.008203641 -0.003539268 -0.002054213 -0.012836615 0.002298934 0.000675767 0.014323556 0.003343121 0.010941119 -0.004885589 0.005415904 -0.002469714 -0.006627702 -0.001831364 -0.006573447 0.001305518 -0.004454211 0.006460103 0.003965557 0.006053244 0.002433958 -0.006360337 0.001206112 -0.001824476 0.003795201 -0.001928423 -0.001969514 -0.003576583 0.003853002 -0.000847626 -0.003678940 -0.010305534 -0.002175854 -0.002313277 0.004962082 -0.002001964 -0.002360470 0.011340820 -0.000546435 0.001474262 0.000106111 -0.000015308 0.000745664 -0.002408322 -0.000474692 0.003557298 -0.004363939 -0.001464244 -0.003116022 0.004107273 -0.003366004 0.001620793 0.005146102 -0.004579441 0.002126375 0.004598163 0.001603541 0.002297509 0.002169584 0.004882345 0.000981591 -0.006779879 -0.001769827 0.000130478 0.000708711 0.003380158 -0.004185017 0.002774141 -0.001964994 0.004499344 -0.003589462 0.002111738 -0.003327447 -0.001860045 -0.002895568 0.004368973 -0.005236752 -0.000395686 0.001501119 0.000656586 -0.000331484 -0.000358355 0.001311739 0.000280717 0.000812767 0.001254273 -0.001514578 -0.000910311 -0.002024814 -0.000763446 0.000469775 0.001701479 0.001992023 0.000135044 -0.000151830 0.001183099 -0.000859232 -0.001717473 -0.000505026 0.001234022 0.001181110 -0.001718603 -0.000190110 -0.000127266 -0.000294267 -0.000592893 -0.002226426 0.000157425 0.000135294 -0.000057027 -0.000459469 0.000983344 0.000394222 -0.000974476 0.000051289 0.001274164 0.000419471 0.000634388 -0.001154138 0.001042497 -0.000124968 0.001513530 0.000052749 -0.000295964 0.001095536 0.000131658 -0.000827933 -0.001054157 0.000581771 -0.000962047 -0.000632032 -0.000743845 0.000999053 -0.001177929 -0.000484550 0.000044520 0.014400720 0.003814591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94625423509 -2050.94626372879 -0.000009493702 -2050.94626359182 0.000000136963 -2050.94626385447 -0.000000262642 -2050.94626386443 -0.000000009958 -2050.94626386642 -0.000000001997 -2050.94626386674 -0.000000000322 -2050.94626386700 -0.000000000258 -2050.94626386671 0.000000000289 -2050.94626386681 -0.000000000101 -2050.94626387 10 2.044045118180e+03 -1.057440935786e+04 3.601408666021e+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) PT254435.900S 2024-09-17T09:27:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.103719 0.309585 0.229740 -0.133862 0.047917 -0.250740 0.415504 0.697459 -0.010065 -0.519622 -0.426225 -1.219174 -1.235130 -0.077306 0.970317 0.966491 -0.520717 0.447422 -0.234629 -1.243866 -0.248415 -0.138469 -0.856739 -0.043430 0.284497 -0.431965 0.263931 0.043157 0.170505 0.166719 0.147893 0.148289 0.170688 0.129544 0.151381 0.154938 0.154754 0.217970 0.150483 0.120692 0.134440 0.131378 0.128246 0.145918 0.129335 0.135143 0.122298 -0.00000 -101.58269 -101.58041 -19.20190 -19.17645 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24800 -10.22858 -10.22697 -10.21950 -10.21918 -10.21712 -10.21642 -10.19694 -10.19540 -10.19288 -10.19040 -10.18771 -10.18737 -10.18693 -10.18653 -10.18509 -10.18071 -10.17854 -9.49731 -9.49491 -7.26212 -7.25986 -7.25199 -7.25165 -7.24948 -7.24926 -1.14187 -1.09633 -1.05772 -0.93652 -0.93055 -0.91307 -0.88836 -0.86846 -0.85375 -0.82477 -0.78893 -0.78020 -0.76898 -0.76297 -0.75431 -0.73924 -0.71569 -0.68696 -0.65476 -0.63695 -0.62458 -0.61354 -0.60462 -0.58872 -0.57939 -0.57006 -0.54714 -0.53600 -0.53086 -0.51040 -0.50595 -0.50332 -0.49841 -0.49436 -0.48553 -0.48136 -0.47129 -0.46170 -0.45738 -0.45642 -0.44278 -0.43935 -0.42983 -0.42498 -0.42430 -0.41917 -0.41631 -0.40883 -0.40354 -0.39977 -0.39566 -0.38484 -0.38335 -0.37950 -0.37391 -0.37263 -0.36573 -0.36014 -0.35770 -0.35429 -0.34695 -0.34356 -0.34169 -0.33759 -0.33144 -0.31829 -0.30808 -0.27970 -0.26997 -0.26793 -0.26062 -0.23801 -0.04521 -0.04076 -0.03519 -0.02825 -0.02507 -0.02203 -0.01479 -0.01066 -0.01029 0.00113 0.00484 0.00676 0.01022 0.01609 0.01640 0.02097 0.02588 0.03154 0.03309 0.03389 0.03676 0.04376 0.04468 0.04913 0.05075 0.05357 0.05700 0.06004 0.06224 0.06733 0.07346 0.07684 0.07783 0.08112 0.08552 0.08786 0.09190 0.09283 0.09571 0.09883 0.10189 0.10341 0.10626 0.10919 0.11042 0.11333 0.11392 0.11670 0.11935 0.12175 0.12597 0.12764 0.13124 0.13237 0.13457 0.13768 0.14038 0.14300 0.14554 0.14604 0.14955 0.15217 0.15334 0.15553 0.15869 0.15958 0.16198 0.16411 0.16593 0.16976 0.17503 0.17863 0.17892 0.18233 0.18400 0.18588 0.18912 0.19130 0.19222 0.19502 0.19885 0.20107 0.20256 0.20615 0.20672 0.20846 0.21209 0.21446 0.21830 0.22028 0.22120 0.22383 0.22480 0.22758 0.22815 0.22971 0.23331 0.23404 0.23650 0.23891 0.24146 0.24490 0.24825 0.25047 0.25163 0.25308 0.25573 0.25728 0.25971 0.26332 0.26608 0.26810 0.26863 0.27017 0.27199 0.27483 0.27659 0.27785 0.28412 0.28521 0.28656 0.29147 0.29389 0.29618 0.29731 0.30257 0.30323 0.30612 0.30931 0.31022 0.31514 0.31894 0.32241 0.32268 0.32533 0.33174 0.33603 0.33834 0.34120 0.34588 0.34904 0.35427 0.35665 0.35942 0.36109 0.36302 0.36830 0.37246 0.37851 0.38319 0.38552 0.39150 0.39533 0.40294 0.40672 0.40912 0.41473 0.42940 0.43132 0.43856 0.44439 0.45329 0.45897 0.46086 0.46469 0.46964 0.47507 0.48258 0.48807 0.49026 0.49369 0.50369 0.50837 0.51130 0.51448 0.52417 0.52744 0.53648 0.53813 0.54314 0.54909 0.55405 0.56628 0.56747 0.56896 0.57093 0.57396 0.58084 0.58591 0.59006 0.59137 0.59731 0.60022 0.60549 0.61083 0.61282 0.61684 0.61990 0.62661 0.63132 0.63745 0.64193 0.64470 0.64854 0.65452 0.65871 0.66643 0.66886 0.67133 0.67196 0.67914 0.67973 0.68502 0.69083 0.69389 0.69554 0.69735 0.70389 0.70680 0.70807 0.71488 0.71585 0.71773 0.72573 0.72876 0.73456 0.73864 0.74373 0.74600 0.75192 0.75458 0.75821 0.76339 0.76848 0.76980 0.77323 0.77772 0.78433 0.78814 0.79520 0.79989 0.80474 0.80541 0.81156 0.81196 0.81796 0.82538 0.82770 0.83405 0.83423 0.84854 0.85324 0.86174 0.86393 0.87084 0.87570 0.88474 0.89237 0.89981 0.90543 0.91157 0.91443 0.91607 0.92322 0.92765 0.93155 0.94161 0.94304 0.94973 0.95043 0.95757 0.96121 0.96926 0.97256 0.98834 0.99087 0.99422 1.00378 1.01124 1.01517 1.02212 1.02663 1.02840 1.03521 1.03623 1.04645 1.05290 1.05848 1.06708 1.07035 1.07228 1.07539 1.08825 1.09627 1.10043 1.10269 1.11352 1.12294 1.13251 1.14164 1.14968 1.15427 1.15930 1.18159 1.18687 1.19215 1.20253 1.21047 1.22308 1.22934 1.25077 1.26545 1.27281 1.28460 1.28770 1.29514 1.30828 1.31246 1.31826 1.32908 1.33171 1.34791 1.36106 1.36584 1.39060 1.40283 1.40616 1.41859 1.42832 1.43986 1.44487 1.44781 1.46295 1.46697 1.47519 1.47822 1.48894 1.50004 1.50394 1.51238 1.51455 1.52235 1.53033 1.53755 1.54106 1.54579 1.55386 1.56486 1.56716 1.57697 1.57945 1.58514 1.58735 1.59615 1.59946 1.60280 1.61191 1.62354 1.63217 1.64361 1.64839 1.65619 1.66087 1.66194 1.66488 1.67115 1.68002 1.69074 1.69740 1.70886 1.71158 1.71208 1.72042 1.73114 1.74021 1.74103 1.74629 1.75853 1.76155 1.76971 1.77697 1.78463 1.79166 1.80163 1.80244 1.82388 1.83618 1.83937 1.84443 1.85688 1.85988 1.87884 1.88335 1.88959 1.89450 1.90807 1.91258 1.91829 1.93030 1.93113 1.94287 1.94403 1.95162 1.95593 1.96812 1.97502 1.97629 1.97931 1.99095 1.99403 1.99897 2.00386 2.01350 2.02130 2.02465 2.03136 2.04339 2.05227 2.06500 2.07547 2.08134 2.08532 2.09175 2.09788 2.10528 2.10860 2.12313 2.13900 2.14999 2.15651 2.17784 2.17859 2.20905 2.21988 2.22109 2.24335 2.26307 2.27179 2.28064 2.29264 2.30243 2.31739 2.32750 2.33654 2.33931 2.34348 2.35430 2.38051 2.38743 2.40190 2.40723 2.41120 2.43110 2.44122 2.45394 2.46757 2.47552 2.48373 2.48996 2.50018 2.50434 2.51106 2.51413 2.53349 2.54369 2.55808 2.56228 2.60417 2.60833 2.61460 2.61989 2.63047 2.63962 2.65022 2.65410 2.66142 2.66568 2.67281 2.70063 2.70128 2.70300 2.71361 2.71758 2.72380 2.72592 2.73813 2.75112 2.75596 2.76071 2.76441 2.77091 2.77733 2.78434 2.79194 2.79845 2.80543 2.81461 2.82340 2.82906 2.83596 2.84431 2.84703 2.85456 2.86275 2.87079 2.87665 2.88559 2.89305 2.90692 2.91449 2.92615 2.93709 2.94015 2.94220 2.96085 2.96593 2.97349 2.98694 2.99978 3.00246 3.01939 3.04072 3.05633 3.06537 3.07268 3.08625 3.09621 3.10548 3.10669 3.12893 3.14210 3.15632 3.16170 3.17416 3.17852 3.19059 3.19784 3.21504 3.23958 3.24577 3.27044 3.28850 3.33111 3.34964 3.36197 3.36968 3.37808 3.39910 3.41606 3.45913 3.46503 3.52446 3.54092 3.55463 3.57095 3.60155 3.61517 3.63183 3.64173 3.65767 3.68080 3.70498 3.72672 3.77032 3.78247 3.80862 3.82300 3.83821 3.86311 3.93861 3.97658 3.99123 4.01254 4.02413 4.03693 4.06219 4.10027 4.13791 4.14648 4.15509 4.17214 4.18780 4.21321 4.24875 4.29057 4.30471 4.51667 4.53914 4.62000 4.83823 4.84913 5.11073 5.12936 5.14867 5.27824 5.41247 5.43837 5.65909 5.88746 5.89390 9.78140 9.80163 23.52967 23.58519 23.61989 23.75428 23.78194 23.85778 23.86256 23.93768 23.94901 23.95374 23.95983 23.97272 23.97627 23.98981 24.06265 24.07273 24.08567 24.09641 24.17664 24.17895 24.19371 24.34160 25.93364 25.97110 25.99950 26.11205 26.61474 26.71896 35.87781 49.91639 49.98138 50.02014 215.77770 215.80057 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 0.095952 0.267119 0.219101 -0.146399 0.026968 -0.249083 0.401672 0.585914 -0.056442 -0.519634 -0.422256 -1.275930 -1.133046 0.132447 0.960597 0.756011 -0.586423 0.320693 -0.371959 -0.707419 -0.238132 -0.259535 -0.763506 -0.008949 0.303644 -0.450061 -0.004241 0.253934 0.175552 0.170469 0.147574 0.150655 0.168380 0.128141 0.154367 0.158097 0.156339 0.232015 0.163714 0.129092 0.136298 0.134182 0.130013 0.140959 0.131696 0.139793 0.121624 -0.00000 9.43032153e-01 2.41980188e-02 2.72994552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3969 0.0615 0.6939 2.4961 -188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939 -4.9788 1.6538 3.3250 17.8205 -15.2675 5.7939 24.5095 16.8281 1.2580 76.8556 -80.6982 74.1654 45.2683 -19.6299 9.6079 -26.0758 -10467.3455 -5946.0469 -1119.1208 487.0153 -429.8850 243.3878 156.5687 -4.9901 42.2666 -2844.6763 -1973.7732 -1172.4024 165.9783 -166.6225 43.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES21 ALCAMI Optimization Cypermethrin-beta CONF4 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-beta CONF4 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 1.7456 1.7466 1.3698 1.4377 1.2059 1.3759 1.387 1.1518 1.5137 1.5324 1.5167 1.518 1.5282 1.4741 1.0838 1.4777 1.083 1.0946 1.0939 1.0889 1.0912 1.0941 1.0935 1.3313 1.0838 1.5274 1.4685 1.0951 1.3895 1.3965 1.3954 1.0801 1.3923 1.0841 1.3918 1.3927 1.0837 1.0827 1.3916 1.3952 1.3941 1.0831 1.3925 1.0829 1.3935 1.084 1.3944 1.0836 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.5745 119.9532 117.6624 119.561 120.2172 115.8831 113.4763 122.4734 114.173 119.159 113.6339 115.5589 121.6518 115.53 118.5788 117.3215 113.9461 110.3945 109.3067 112.3662 107.8605 108.2785 108.5129 112.9203 110.0158 110.0354 107.855 107.839 108.0216 125.3228 118.428 116.2485 123.1423 109.6635 127.1941 114.0638 123.7693 122.1662 112.5486 106.4648 108.5816 112.202 108.5961 108.3099 120.266 119.3179 120.3751 119.4878 121.0392 119.4721 119.4813 120.367 120.1501 122.0034 117.2066 120.7294 120.705 119.727 119.565 119.1974 119.0832 121.7193 117.0343 121.9352 120.9352 119.3299 118.9674 121.7016 119.1362 120.0301 120.8331 120.3876 119.5689 120.0426 120.5505 119.5184 119.9309 119.6581 120.1993 120.1423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 41 -1 -2 178.6541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5576 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 -1.4798 178.3981 -90.7176 145.9594 29.5384 34.8583 -147.953 -138.9253 44.5951 -141.556 6.2461 2.9712 150.7732 0.0981 145.4662 -142.5577 2.8104 -153.3927 88.1206 -32.4075 -83.4901 158.0232 37.4951 59.9971 -58.4897 -179.0178 37.1505 -83.4016 157.6961 -31.7847 -152.3369 88.7609 -176.9309 62.5169 -56.3854 135.198 -8.0893 -6.378 -149.6654 125.8485 -53.8346 -162.4139 17.9029 -21.5458 158.771 134.1402 -45.988 -156.197 23.6747 -11.7273 168.1444 0.0947 179.7616 179.784 -0.549 6.6604 -175.6603 126.7213 -55.5993 -113.5873 64.092 176.2589 -3.3945 -1.3957 178.9509 -177.5937 2.8648 0.0831 -179.4584 178.7838 1.6925 -1.5574 -178.6487 0.965 -179.6723 -179.4924 -0.1298 -177.8874 2.233 -0.6608 179.4596 -0.6769 179.1994 179.9595 -0.1642 -176.286 3.3431 0.231 179.8601 176.5681 -3.6964 0.2241 179.9595 -0.3941 179.9438 179.9872 0.3251 -0.5223 179.6458 179.7445 -0.0874 0.1009 -179.7146 179.7614 -0.0541 0.3628 -179.8216 -179.806 0.0096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00100 0.00181 0.00241 0.00284 0.00411 0.01437 0.01570 0.01675 0.01712 0.01737 0.01768 0.01832 0.01853 0.01917 0.01988 0.02072 0.02126 0.02140 0.02262 0.02268 0.02320 0.02440 0.02591 0.02655 0.02705 0.02722 0.02795 0.02924 0.02965 0.03081 0.03160 0.03351 0.03815 0.04426 0.04530 0.04606 0.04740 0.05551 0.05644 0.06310 0.06472 0.06862 0.07361 0.07911 0.08694 0.09561 0.10299 0.10776 0.10919 0.11187 0.11401 0.11496 0.11825 0.11904 0.12011 0.12151 0.12206 0.12426 0.12563 0.12655 0.12767 0.12963 0.13978 0.14353 0.15058 0.15825 0.16098 0.17420 0.17640 0.18103 0.18362 0.18471 0.18610 0.18976 0.19366 0.19628 0.19740 0.20903 0.21001 0.21816 0.22115 0.22514 0.23265 0.24531 0.25718 0.26394 0.27003 0.29124 0.29624 0.29911 0.30014 0.30434 0.31787 0.32043 0.32908 0.32928 0.33097 0.33375 0.33688 0.33826 0.34189 0.34401 0.34830 0.35204 0.35457 0.35484 0.35552 0.35630 0.35750 0.35805 0.35848 0.35942 0.35958 0.36079 0.36197 0.36627 0.37098 0.38779 0.39622 0.40385 0.41556 0.43467 0.45600 0.46398 0.46531 0.46729 0.47529 0.50411 0.51019 0.56159 0.62462 0.85767 1.25470 2.61489 Angle between quadratic step and forces= 85.64 degrees. 1 2 3 0.00177783 0.00000296 0.00000000 0.00000057 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.29865 3.30051 2.58845 2.71683 2.27884 2.60001 2.62107 2.17668 2.86043 2.89586 2.86615 2.86867 2.88796 2.78566 2.04808 2.79238 2.04649 2.06844 2.06723 2.05782 2.06197 2.06748 2.06649 2.51588 2.04804 2.88632 2.77508 2.06935 2.62578 2.63906 2.63699 2.04109 2.63105 2.04873 2.63020 2.63190 2.04786 2.04608 2.62974 2.63660 2.63439 2.04680 2.63147 2.04640 2.63341 2.04849 2.63497 2.04767 2.04548 2.03461 2.09358 2.05360 2.08673 2.09819 2.02254 1.98054 2.13756 1.99269 2.07972 1.98329 2.01688 2.12322 2.01638 2.06959 2.04765 1.98873 1.92675 1.90776 1.96116 1.88252 1.88982 1.89391 1.97083 1.92014 1.92048 1.88242 1.88215 1.88533 2.18729 2.06696 2.02892 2.14924 1.91399 2.21996 1.99079 2.16018 2.13220 1.96434 1.85816 1.89511 1.95829 1.89536 1.89036 2.09904 2.08249 2.10094 2.08546 2.11253 2.08518 2.08534 2.10080 2.09702 2.12936 2.04564 2.10713 2.10670 2.08963 2.08680 2.08039 2.07839 2.12440 2.04263 2.12817 2.11072 2.08270 2.07637 2.12409 2.07932 2.09492 2.10894 2.10116 2.08687 2.09514 2.10400 2.08599 2.09319 2.08843 2.09787 2.09688 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6.881138 6.065547 3.385599 3.872272 2.144790 3.392795 1.083580 2.150848 3.302717 5.394942 6.884245 6.266950 5.376415 6.597124 6.870712 7.484840 4.790240 6.296695 4.383077 7.661805 7.788514 6.449169 4.955094 2.481467 4.290385 0.000000 3.122419 3.011182 6.856280 6.228025 5.247643 10.020260 6.088606 4.592920 5.583776 7.026218 6.805024 3.756570 6.102808 2.977451 7.691238 7.285168 8.967779 6.078389 8.347715 6.104235 8.361909 7.332758 3.863086 3.399664 3.399875 2.151990 2.152130 1.082420 4.413691 5.759311 8.006869 7.244381 6.821460 6.471663 6.978355 7.823107 4.193534 7.973827 5.319136 9.301653 9.326248 7.606122 4.308290 4.299380 2.480714 2.478561 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:4.0588,-.236,1.5679;4.8074,-.9565,-1.1715;-1.7792,1.903,-.5828;-.8544,1.8183,1.4846;-2.1631,-3.1058,-.3873;-4.7504,3.1606,-1.456;1.6385,3.0188,-.0294;1.8315,1.5325,.182;.5422,2.0397,-.4628;1.4452,3.8857,1.2;2.3835,3.7186,-1.1518;2.7721,.7339,-.6245;-.723,1.9097,.2894;3.7408,-.0384,-.137;-3.0874,1.7462,-.0075;-3.5149,.2829,.0853;-4.004,2.5408,-.8352;-2.6183,-.7301,-.2318;-4.7991,-.027,.5383;-3.0002,-2.0621,-.0665;-5.1752,-1.3608,.6721;-4.2788,-2.3854,.3783;-.7956,-2.9821,-.1917;.0343,-3.4951,-1.184;-.2635,-2.4375,.9775;1.416,-3.4668,-1.0008;1.1187,-2.4069,1.1433;1.9621,-2.923,.1602;1.7061,1.2104,1.2092;.4341,1.9034,-1.5317;.8714,4.783,.9476;2.4221,4.2062,1.5737;.9244,3.3609,1.9994;2.4709,3.106,-2.0505;3.3942,3.9799,-.8244;1.8669,4.6428,-1.4253;2.6856,.7701,-1.7042;-3.0782,2.172,1.0014;-1.6283,-.5028,-.5991;-5.5015,.7635,.7774;-6.1725,-1.6057,1.0183;-4.5497,-3.4278,.4888;-.4129,-3.9124,-2.0779;-.9229,-2.0417,1.7399;2.066,-3.8662,-1.7709;1.5388,-1.9801,2.0464;3.0356,-2.8983,.2972; 0.2052213 0.1160756 0.0830188 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= 744 1.00D-06 EigRej= 9.25D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94626386728 -2050.94626386663 0.000000000651 -2050.94626387 2 2.044045118926e+03 -1.057440936015e+04 3.601408667560e+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. 14504 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= 760000000 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 74.95% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.65D+02 6.08D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 7.61D+01 1.26D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.52D+00 9.63D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 8.56D-03 8.71D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.49D-05 3.80D-04. 138 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 4.13D-08 1.48D-05. 54 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 5.14D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.24D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.024 -29.093 289.663 -6.621 5.660 226.430 510.692 -50.167 419.917 -4.871 15.382 405.863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89686.300S 2024-09-17T12:34:49.000 -101.58269 -101.58041 -19.20190 -19.17645 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24800 -10.22858 -10.22697 -10.21950 -10.21918 -10.21712 -10.21642 -10.19694 -10.19540 -10.19288 -10.19040 -10.18771 -10.18737 -10.18693 -10.18653 -10.18509 -10.18071 -10.17854 -9.49731 -9.49491 -7.26212 -7.25986 -7.25199 -7.25165 -7.24948 -7.24926 -1.14187 -1.09633 -1.05772 -0.93652 -0.93055 -0.91307 -0.88836 -0.86846 -0.85375 -0.82477 -0.78893 -0.78020 -0.76898 -0.76297 -0.75431 -0.73924 -0.71569 -0.68696 -0.65476 -0.63695 -0.62458 -0.61354 -0.60462 -0.58872 -0.57939 -0.57006 -0.54714 -0.53600 -0.53086 -0.51040 -0.50595 -0.50332 -0.49841 -0.49436 -0.48553 -0.48136 -0.47129 -0.46170 -0.45738 -0.45642 -0.44278 -0.43935 -0.42983 -0.42498 -0.42430 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2.60833 2.61460 2.61989 2.63047 2.63962 2.65022 2.65410 2.66142 2.66568 2.67281 2.70063 2.70128 2.70300 2.71361 2.71758 2.72380 2.72592 2.73813 2.75112 2.75596 2.76071 2.76441 2.77091 2.77733 2.78434 2.79194 2.79845 2.80543 2.81461 2.82340 2.82906 2.83596 2.84431 2.84703 2.85456 2.86275 2.87079 2.87665 2.88559 2.89305 2.90692 2.91449 2.92615 2.93709 2.94015 2.94220 2.96085 2.96593 2.97349 2.98694 2.99978 3.00246 3.01939 3.04072 3.05633 3.06537 3.07268 3.08625 3.09621 3.10548 3.10669 3.12893 3.14210 3.15632 3.16170 3.17416 3.17852 3.19059 3.19784 3.21504 3.23958 3.24577 3.27044 3.28850 3.33111 3.34964 3.36197 3.36968 3.37808 3.39910 3.41606 3.45913 3.46503 3.52446 3.54092 3.55463 3.57095 3.60155 3.61517 3.63183 3.64173 3.65767 3.68080 3.70498 3.72672 3.77032 3.78247 3.80862 3.82300 3.83821 3.86311 3.93861 3.97658 3.99123 4.01254 4.02413 4.03693 4.06219 4.10027 4.13791 4.14648 4.15509 4.17214 4.18780 4.21321 4.24875 4.29057 4.30471 4.51667 4.53914 4.62000 4.83823 4.84913 5.11073 5.12936 5.14867 5.27824 5.41247 5.43837 5.65909 5.88746 5.89390 9.78140 9.80163 23.52967 23.58519 23.61989 23.75428 23.78194 23.85778 23.86256 23.93768 23.94901 23.95374 23.95983 23.97272 23.97627 23.98981 24.06265 24.07273 24.08567 24.09641 24.17664 24.17895 24.19371 24.34160 25.93364 25.97110 25.99950 26.11205 26.61474 26.71896 35.87781 49.91639 49.98138 50.02014 215.77770 215.80057 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 0.095952 0.267119 0.219101 -0.146399 0.026968 -0.249083 0.401672 0.585914 -0.056442 -0.519634 -0.422256 -1.275930 -1.133046 0.132447 0.960597 0.756011 -0.586423 0.320693 -0.371959 -0.707419 -0.238132 -0.259535 -0.763506 -0.008949 0.303644 -0.450061 -0.004241 0.253934 0.175552 0.170469 0.147574 0.150655 0.168380 0.128141 0.154367 0.158097 0.156339 0.232015 0.163714 0.129092 0.136298 0.134182 0.130013 0.140959 0.131696 0.139793 0.121624 -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 0.095952 0.267119 0.219101 -0.146399 0.026968 -0.249083 0.401672 0.761466 0.114027 -0.053025 0.018349 -1.119590 -1.133046 0.132447 1.192612 0.756011 -0.586423 0.484407 -0.242867 -0.707419 -0.101833 -0.125353 -0.763506 0.121064 0.444603 -0.318365 0.135552 0.375558 -0.00000 9.43032263e-01 2.41975943e-02 2.72994188e-01 3.64024045e+02 -2.90934219e+01 2.89663440e+02 -6.62133560e+00 5.65971096e+00 2.26429596e+02 -2.5567 -0.0009 -0.0007 0.0007 1.0650 2.4035 9.7300 12.9932 21.9871 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 9.6178 12.9736 21.9831 34.8784 40.0419 49.3624 62.7919 70.5034 76.1823 84.8791 98.3650 107.8136 142.4054 158.8789 180.1047 193.7245 208.1032 218.6412 225.4162 240.6519 257.7727 270.2247 287.1257 318.2610 326.4234 330.4323 352.8997 379.5261 386.6964 401.8155 422.6175 432.0573 440.8223 467.4668 472.9815 479.4111 496.9154 541.6910 546.7953 582.9147 596.5940 623.3615 634.2677 646.7314 664.8357 674.9380 704.6605 711.9766 743.9907 760.2075 771.2080 798.1080 800.2100 828.5104 841.3629 850.0336 865.0485 880.7815 903.6299 911.6026 926.1131 944.3929 957.7377 971.2685 982.8978 983.5878 990.9834 996.6064 1009.3687 1015.6503 1016.1296 1018.6861 1026.3487 1045.3552 1055.8458 1078.5244 1102.1981 1109.8536 1114.7051 1137.5151 1158.3722 1171.7530 1176.4976 1187.5993 1194.0753 1198.3535 1227.4115 1250.7136 1272.6312 1303.2543 1306.7433 1308.2611 1316.5167 1328.7301 1349.7866 1351.3403 1360.1073 1386.9732 1419.3742 1432.9615 1459.0256 1471.3456 1486.1428 1488.1673 1493.6045 1511.9154 1515.3447 1517.8749 1521.6369 1627.1888 1628.5890 1641.3102 1646.8547 1677.6482 1787.3089 2361.5150 3023.3979 3027.9735 3043.6332 3078.3324 3086.3777 3106.5799 3133.7659 3163.6351 3169.3249 3170.7913 3171.3784 3177.5863 3179.4345 3184.4752 3192.4468 3194.6720 3200.5283 3203.1181 3219.8467 5.8763 6.2006 7.1847 7.3414 4.4358 7.1311 8.1475 6.2019 8.4017 6.4214 7.7571 8.9819 3.8372 3.7816 4.1032 1.9558 3.1915 2.2223 4.8726 2.2311 2.6885 4.1538 6.0052 5.1279 5.1858 6.9335 3.8939 6.1010 4.7514 3.3006 2.9909 5.2272 3.9488 3.9974 4.7689 4.9189 3.7210 3.4725 4.2795 7.7299 6.8358 5.3322 6.3450 6.8309 4.7041 5.0955 2.4775 2.0258 5.0434 4.2641 2.4770 1.9557 2.2550 4.6188 1.3344 3.1888 3.2763 2.0160 1.6662 1.4802 1.4944 3.4153 3.2014 3.9969 1.4865 1.3573 1.3222 1.6533 1.2934 4.0271 5.4532 2.7589 2.1622 2.0486 2.4360 1.7990 1.5051 1.6139 1.8519 1.9077 2.1233 2.0100 2.6760 1.1610 1.2086 1.1815 3.1611 2.0508 4.0939 1.9413 1.6511 1.3438 2.0720 2.3398 1.8662 1.3865 2.1016 1.4604 1.2999 1.2515 2.1338 2.9279 2.3284 1.0456 1.0483 1.0723 1.1079 2.2749 2.3515 6.0988 5.6169 6.1748 5.7832 7.7743 11.7345 12.6680 1.0385 1.0371 1.0813 1.1014 1.1016 1.1006 1.0979 1.0895 1.0877 1.0868 1.0885 1.0883 1.0878 1.0925 1.0916 1.0943 1.0954 1.0972 1.0900 0.0003 0.0006 0.0020 0.0053 0.0042 0.0102 0.0189 0.0182 0.0287 0.0273 0.0442 0.0615 0.0458 0.0562 0.0784 0.0432 0.0814 0.0626 0.1459 0.0761 0.1053 0.1787 0.2917 0.3060 0.3256 0.4460 0.2857 0.5178 0.4186 0.3140 0.3147 0.5749 0.4521 0.5147 0.6286 0.6661 0.5413 0.6003 0.7539 1.5475 1.4335 1.2208 1.5039 1.6834 1.2250 1.3676 0.7248 0.6050 1.6448 1.4519 0.8680 0.7340 0.8507 1.8680 0.5566 1.3575 1.4445 0.9214 0.8016 0.7247 0.7552 1.7947 1.7302 2.2215 0.8461 0.7737 0.7650 0.9675 0.7764 2.4475 3.3174 1.6868 1.3419 1.3190 1.6000 1.2330 1.0773 1.1713 1.3558 1.4543 1.6786 1.6260 2.1823 0.9648 1.0153 0.9997 2.8059 1.8901 3.9066 1.9427 1.6612 1.3551 2.1159 2.4339 2.0032 1.4917 2.2906 1.6552 1.5429 1.5141 2.6763 3.7345 3.0299 1.3644 1.3779 1.4442 1.4989 3.0881 3.2078 9.5142 8.7774 9.8006 9.2412 12.8918 22.0859 41.6235 5.5933 5.6026 5.9018 6.1495 6.1829 6.2579 6.3527 6.4248 6.4369 6.4379 6.4500 6.4744 6.4788 6.5276 6.5551 6.5802 6.6108 6.6327 6.6579 1.4268 0.4831 0.0173 0.4866 0.1835 1.2853 1.1305 0.5042 0.3666 0.4390 2.6804 3.0908 1.3151 1.4544 0.4701 0.2065 1.7049 1.8264 0.6017 1.2494 2.8171 0.3022 3.7655 6.9822 0.1182 4.0793 2.5417 5.2891 1.1336 3.3581 0.2579 1.3611 3.9696 11.1083 8.2204 4.1432 10.8037 8.0279 2.1344 0.7245 4.2160 1.6945 0.7632 14.7050 1.3310 1.0599 26.3021 22.6358 4.9757 6.9239 45.0266 33.6628 45.7449 32.5258 7.8493 23.9678 56.4430 64.7756 21.5941 4.8725 3.4006 34.3481 17.0559 13.4441 10.3167 0.5986 0.2431 9.8699 1.1691 7.0036 1.7129 11.0741 21.4087 4.5224 60.8269 38.3621 7.3929 7.3280 59.0902 183.1983 161.8433 44.7406 121.2015 5.4713 39.9165 3.4245 105.6194 28.5434 354.0764 45.2721 7.2770 20.8574 21.0563 10.2261 5.0408 5.8484 5.7077 77.4455 14.0327 12.0399 77.5789 56.3423 12.4049 2.2878 8.7721 8.5220 2.2383 146.6676 16.6006 77.7202 61.0048 23.0736 21.4476 17.1600 167.7359 2.8335 17.7080 43.8393 11.2663 11.1272 25.9940 22.0980 4.4927 0.1088 3.1132 5.6728 1.2280 3.7258 2.7359 8.9381 5.7215 6.3576 4.2312 4.1977 1.6650 0.00 0.01 -0.02 -0.03 -0.04 -0.02 -0.00 -0.02 0.05 0.06 0.03 0.02 0.03 -0.03 0.01 -0.00 0.14 0.27 0.00 0.02 -0.08 0.02 0.03 -0.03 -0.00 -0.00 -0.02 0.03 0.05 -0.10 -0.03 -0.01 -0.12 0.00 0.00 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.03 0.08 -0.01 -0.03 -0.03 0.00 0.06 0.18 0.02 -0.02 0.04 -0.06 -0.05 -0.18 0.00 -0.03 -0.04 -0.08 -0.05 -0.26 -0.05 -0.04 -0.19 0.02 -0.01 0.05 0.06 0.05 0.05 -0.02 -0.05 0.09 0.05 0.07 0.09 -0.02 -0.03 0.13 0.01 0.02 0.12 0.04 0.06 -0.02 -0.03 -0.04 -0.01 0.02 0.04 -0.11 0.03 0.07 -0.13 0.05 0.08 -0.07 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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:-3.9033,-.1976,1.8638;-4.9083,.5748,-.7776;1.9207,-1.7209,-.7903;1.1459,-1.8088,1.3377;1.8954,3.2888,-.3703;4.9152,-2.6741,-1.9291;-1.3414,-3.1547,-.0588;-1.6427,-1.7017,.24;-.366,-2.0652,-.5171;-.9864,-4.0548,1.1092;-2.1051,-3.8667,-1.1607;-2.7036,-.9535,-.4584;.9355,-1.8585,.1514;-3.6955,-.2912,.1331;3.2497,-1.4759,-.2997;3.5583,.0137,-.1633;4.1667,-2.1499,-1.2277;2.5589,.9575,-.3663;4.8416,.4143,.2148;2.8385,2.3091,-.161;5.113,1.7687,.3892;4.1145,2.723,.21;.5611,3.0374,-.0871;-.3794,3.5192,-.9925;.1638,2.3973,1.0873;-1.7366,3.3621,-.7159;-1.1951,2.2386,1.3466;-2.1486,2.7219,.4513;-1.4698,-1.4155,1.271;-.3482,-1.873,-1.5828;-.3592,-4.8864,.773;-1.9028,-4.4757,1.533;-.4544,-3.5222,1.8961;-2.3092,-3.225,-2.0192;-3.0635,-4.2296,-.7777;-1.534,-4.7292,-1.5153;-2.6936,-.9344,-1.5419;3.3502,-1.9449,.6847;1.5673,.6609,-.6752;5.6236,-.3214,.3647;6.1088,2.0844,.6774;4.3042,3.7793,.3537;-.0355,4.0131,-1.8931;.9082,2.0274,1.7814;-2.4726,3.7368,-1.4181;-1.5105,1.7373,2.2539;-3.2033,2.5974,.6608; Gaussian 16 17-Sep-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:-3.9033,-.1976,1.8638;-4.9083,.5748,-.7776;1.9207,-1.7209,-.7903;1.1459,-1.8088,1.3377;1.8954,3.2888,-.3703;4.9152,-2.6741,-1.9291;-1.3414,-3.1547,-.0588;-1.6427,-1.7017,.24;-.366,-2.0652,-.5171;-.9864,-4.0548,1.1092;-2.1051,-3.8667,-1.1607;-2.7036,-.9535,-.4584;.9355,-1.8585,.1514;-3.6955,-.2912,.1331;3.2497,-1.4759,-.2997;3.5583,.0137,-.1633;4.1667,-2.1499,-1.2277;2.5589,.9575,-.3663;4.8416,.4143,.2148;2.8385,2.3091,-.161;5.113,1.7687,.3892;4.1145,2.723,.21;.5611,3.0374,-.0871;-.3794,3.5192,-.9926;.1638,2.3973,1.0873;-1.7366,3.3621,-.7159;-1.1951,2.2386,1.3466;-2.1486,2.7219,.4513;-1.4698,-1.4155,1.271;-.3482,-1.873,-1.5828;-.3592,-4.8864,.773;-1.9028,-4.4757,1.533;-.4544,-3.5222,1.8961;-2.3092,-3.225,-2.0192;-3.0635,-4.2296,-.7777;-1.534,-4.7292,-1.5153;-2.6936,-.9344,-1.5419;3.3502,-1.9449,.6847;1.5673,.6609,-.6752;5.6236,-.3214,.3647;6.1088,2.0844,.6774;4.3042,3.7793,.3537;-.0355,4.0131,-1.8931;.9082,2.0274,1.7814;-2.4726,3.7368,-1.4181;-1.5105,1.7373,2.2539;-3.2033,2.5974,.6608; 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-beta CONF4 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 2878.0676526102 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 -0.0583428179 0.000000 2.929802 0.000000 6.578958 7.204566 0.000000 5.326033 6.841790 2.266403 0.000000 7.125358 7.336384 5.027327 5.428083 0.000000 9.913795 10.410708 3.342516 5.062415 6.863264 0.000000 4.359301 5.210488 3.637524 3.154054 7.217453 6.547769 0.000000 3.163685 4.108840 3.709373 2.998777 6.147794 6.975398 1.513676 0.000000 4.655026 5.260323 2.328487 2.406683 5.813867 5.500427 1.532423 1.528243 0.000000 4.894412 6.354150 4.184017 3.105375 8.026295 6.779799 1.516701 2.592931 2.643515 0.000000 5.083542 5.266097 4.576911 4.587577 8.235846 7.162195 1.518036 2.619714 2.585297 2.537564 0.000000 2.720854 2.701627 4.699220 4.333131 6.257476 7.947878 2.619204 1.474106 2.589168 3.876054 3.055747 0.000000 5.394859 6.398007 1.369750 1.205912 5.261922 4.564112 2.628369 2.584480 1.477663 3.071613 3.872910 3.799168 0.000000 1.745570 1.746557 5.868407 5.214726 6.657971 9.169230 3.711882 2.492968 3.828304 4.738824 4.121529 1.331347 4.889068 0.000000 7.581489 8.425366 1.437687 2.686596 4.953914 2.619977 4.894244 4.927203 3.669784 5.155531 5.927076 5.978222 2.388537 7.058774 0.000000 7.734897 8.507416 2.466559 3.375532 3.678866 3.490440 5.835762 5.491404 4.455013 6.231045 6.937293 6.343018 3.237771 7.266276 1.527373 0.000000 8.859669 9.485981 2.328141 3.977863 5.955969 1.151849 5.719710 6.008715 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5.461222 7.391601 4.320624 6.407064 4.306741 6.397676 5.451510 2.403682 2.788699 1.392516 2.410226 0.000000 3.687442 3.706182 6.151336 5.671548 4.165427 9.202158 5.953593 4.457388 5.199247 6.906993 6.782981 3.826759 5.530048 3.401883 6.879457 6.346726 8.150908 5.093351 7.365027 5.041524 7.324224 6.267824 2.780667 2.418831 2.420176 1.393540 1.394365 0.000000 2.784976 4.470039 3.979674 2.646001 6.012398 7.252096 2.193032 1.083797 2.199577 2.688077 3.510641 2.173975 2.689896 2.740842 4.974384 5.420527 6.209191 4.954004 6.655658 5.872397 7.365544 7.031226 5.079091 5.537496 4.152101 5.181129 3.665192 4.272040 0.000000 5.227215 5.237826 2.408080 3.281121 5.757412 5.335262 2.225218 2.242226 1.082957 3.523371 2.690643 2.767195 2.157611 4.080525 3.840376 4.564567 4.537343 4.235825 5.949548 5.446666 6.853902 6.652299 5.213031 5.424473 5.062275 5.484988 5.118922 5.337736 3.100187 0.000000 5.977906 7.274931 4.202646 3.472223 8.557135 6.325700 2.157666 3.474784 3.102195 1.094570 2.797689 4.741318 3.351299 5.714580 5.079971 6.343096 5.654675 6.630546 7.446996 7.929263 8.624611 8.845037 8.023321 8.589078 7.309258 8.494254 7.196818 7.822527 3.678194 3.824985 0.000000 4.734230 6.315059 5.254126 4.055280 8.850771 7.856021 2.143405 3.071586 3.517871 1.093930 2.769088 4.124612 4.100599 4.762677 6.237437 7.270222 7.061909 7.282388 8.434264 8.448852 9.461679 9.475230 8.071052 8.521599 7.190794 8.155735 6.754059 7.282532 3.101760 4.347305 1.768966 0.000000 4.790488 6.616047 4.012727 2.410058 7.552951 6.647005 2.177878 2.732914 2.820297 1.088949 3.491002 4.147331 2.782739 4.904295 4.767429 5.731058 5.744185 5.853636 6.809524 7.005592 7.826901 7.919591 6.927625 7.611232 6.006382 7.473946 5.834170 6.629193 2.420777 3.851402 1.769622 1.771714 0.000000 5.175281 4.768179 4.654500 5.021236 7.926351 7.245948 2.187513 2.805174 2.716153 3.496533 1.091150 2.784085 4.136070 3.893752 6.075944 6.954235 6.612132 6.627454 8.328846 7.783176 9.264322 9.033961 7.154663 7.089584 6.883044 6.739126 6.513103 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2.371139 3.402831 3.968081 0.000000 7.553555 8.757343 2.066258 2.303031 5.533644 3.132465 4.901717 5.018551 3.907529 4.841226 6.071123 6.240019 2.474403 7.258180 1.095050 2.144467 2.089509 3.186645 2.830399 4.367357 4.121445 4.753860 5.761792 6.824925 5.400958 7.483455 6.212912 7.216013 4.884365 4.338745 4.734954 5.892251 4.292996 6.401467 6.963790 6.037152 6.519739 0.000000 6.091802 6.476989 2.410613 3.213805 2.665800 4.889035 4.837192 4.089395 3.345768 5.651775 5.849839 4.570955 2.725706 5.408963 2.745414 2.155232 3.868223 1.080100 3.402056 2.144051 3.864285 3.394760 2.646887 3.472759 2.844497 4.267777 3.769284 4.395968 4.162086 3.303521 6.048241 6.580432 5.310023 5.650979 6.735856 6.275047 4.631574 3.437790 0.000000 9.644849 10.631520 4.123602 4.817509 5.241472 3.361236 7.531040 7.397234 6.300240 7.627798 8.638720 8.391576 4.938209 9.322015 2.722078 2.157885 2.828693 3.400347 1.084141 3.866865 2.151770 3.401431 6.092155 7.254505 6.141887 8.301124 7.349326 8.347244 7.234287 6.470085 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7.488898 4.289343 6.417157 3.763437 6.062441 4.828042 2.137681 1.083122 3.396054 2.168751 3.871553 3.410099 6.444993 5.902501 9.295903 9.342596 8.444713 7.587801 8.851810 8.877750 5.627280 7.321585 3.910143 7.477330 6.933968 4.892399 0.000000 5.301661 6.518467 4.657139 3.869084 2.682423 7.206090 5.941432 4.773783 4.863827 6.405809 7.244022 5.191122 4.214037 5.411751 4.699686 3.854884 6.092896 2.912445 4.530756 2.752919 4.436891 3.637841 2.152122 3.402642 1.082909 3.874644 2.158142 3.405233 4.215361 5.301823 7.101044 7.088996 5.715589 7.237699 7.840545 7.904684 5.726264 4.790208 2.887329 5.455202 5.316854 4.079244 4.281972 0.000000 5.319499 4.042397 7.034236 7.172227 4.514190 9.794819 7.114700 5.745841 6.238000 8.324907 7.616637 4.793057 6.736822 4.486283 7.820898 7.197693 8.875210 5.843463 8.197654 5.641451 8.042436 6.860635 3.385852 2.147073 3.875778 1.084012 3.394077 2.151649 5.897649 6.000754 9.144764 8.745173 8.230991 6.989528 8.013870 8.518326 4.678010 8.402857 5.131584 9.230099 8.986761 7.004678 2.498258 4.958645 0.000000 3.101815 4.699639 5.744551 4.524462 4.571021 8.845767 5.413722 3.987460 4.842349 5.927332 6.589181 4.002589 4.830490 3.658810 6.285334 5.874267 7.711291 4.902449 6.801285 5.007323 6.881138 6.065547 3.385599 3.872272 2.144790 3.392795 1.083580 2.150848 3.302717 5.394942 6.884245 6.266950 5.376415 6.597124 6.870712 7.484840 4.790240 6.296695 4.383077 7.661805 7.788514 6.449169 4.955094 2.481467 4.290385 0.000000 3.122419 3.011182 6.856280 6.228025 5.247643 10.020260 6.088606 4.592920 5.583776 7.026218 6.805024 3.756570 6.102808 2.977451 7.691238 7.285168 8.967779 6.078389 8.347715 6.104235 8.361909 7.332758 3.863086 3.399664 3.399875 2.151990 2.152130 1.082420 4.413691 5.759311 8.006869 7.244381 6.821460 6.471663 6.978355 7.823107 4.193534 7.973827 5.319136 9.301653 9.326248 7.606122 4.308290 4.299380 2.480714 2.478561 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:4.0588,-.236,1.5679;4.8074,-.9565,-1.1715;-1.7792,1.903,-.5828;-.8544,1.8183,1.4846;-2.1631,-3.1058,-.3873;-4.7504,3.1606,-1.456;1.6385,3.0188,-.0294;1.8315,1.5325,.182;.5422,2.0397,-.4628;1.4452,3.8857,1.2;2.3835,3.7186,-1.1518;2.7721,.7339,-.6245;-.723,1.9097,.2894;3.7408,-.0384,-.137;-3.0874,1.7462,-.0075;-3.5149,.2829,.0853;-4.004,2.5408,-.8352;-2.6183,-.7301,-.2318;-4.7991,-.027,.5383;-3.0002,-2.0621,-.0665;-5.1752,-1.3608,.6721;-4.2788,-2.3854,.3783;-.7956,-2.9821,-.1917;.0343,-3.4951,-1.184;-.2635,-2.4375,.9775;1.416,-3.4668,-1.0008;1.1187,-2.4069,1.1433;1.9621,-2.923,.1602;1.7061,1.2104,1.2092;.4341,1.9034,-1.5317;.8714,4.783,.9476;2.4221,4.2062,1.5737;.9244,3.3609,1.9994;2.4709,3.106,-2.0505;3.3942,3.9799,-.8244;1.8669,4.6428,-1.4253;2.6856,.7701,-1.7042;-3.0782,2.172,1.0014;-1.6283,-.5028,-.5991;-5.5015,.7635,.7774;-6.1725,-1.6057,1.0183;-4.5497,-3.4278,.4888;-.4129,-3.9124,-2.0779;-.9229,-2.0417,1.7399;2.066,-3.8662,-1.7709;1.5388,-1.9801,2.0464;3.0356,-2.8983,.2972; 0.2052213 0.1160756 0.0830188 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= 744 1.00D-06 EigRej= 9.25D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94626386698 -2050.94626386723 -0.000000000251 -2050.94626387 2 2.044045118663e+03 -1.057440935945e+04 3.601408667132e+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. PT878.400S 2024-09-17T12:36:41.000 -101.58269 -101.58041 -19.20190 -19.17645 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24800 -10.22858 -10.22697 -10.21950 -10.21918 -10.21712 -10.21642 -10.19694 -10.19540 -10.19288 -10.19040 -10.18771 -10.18737 -10.18693 -10.18653 -10.18509 -10.18071 -10.17854 -9.49731 -9.49491 -7.26212 -7.25986 -7.25199 -7.25165 -7.24948 -7.24926 -1.14187 -1.09633 -1.05772 -0.93652 -0.93055 -0.91307 -0.88836 -0.86846 -0.85375 -0.82477 -0.78893 -0.78020 -0.76898 -0.76297 -0.75431 -0.73924 -0.71569 -0.68696 -0.65476 -0.63695 -0.62458 -0.61354 -0.60462 -0.58872 -0.57939 -0.57006 -0.54714 -0.53600 -0.53086 -0.51040 -0.50595 -0.50332 -0.49841 -0.49436 -0.48553 -0.48136 -0.47129 -0.46170 -0.45738 -0.45642 -0.44278 -0.43935 -0.42983 -0.42498 -0.42430 -0.41917 -0.41631 -0.40883 -0.40354 -0.39977 -0.39566 -0.38484 -0.38335 -0.37950 -0.37391 -0.37263 -0.36573 -0.36014 -0.35770 -0.35429 -0.34695 -0.34356 -0.34169 -0.33759 -0.33144 -0.31829 -0.30808 -0.27970 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0.28521 0.28656 0.29147 0.29389 0.29618 0.29731 0.30257 0.30323 0.30612 0.30931 0.31022 0.31514 0.31894 0.32241 0.32268 0.32533 0.33174 0.33603 0.33834 0.34120 0.34588 0.34904 0.35427 0.35665 0.35942 0.36109 0.36302 0.36830 0.37246 0.37851 0.38319 0.38552 0.39150 0.39533 0.40294 0.40672 0.40912 0.41473 0.42940 0.43132 0.43856 0.44439 0.45329 0.45897 0.46086 0.46469 0.46964 0.47507 0.48258 0.48807 0.49026 0.49369 0.50369 0.50837 0.51130 0.51448 0.52417 0.52744 0.53648 0.53813 0.54314 0.54909 0.55405 0.56628 0.56747 0.56896 0.57093 0.57396 0.58084 0.58591 0.59006 0.59137 0.59731 0.60022 0.60549 0.61083 0.61282 0.61684 0.61990 0.62661 0.63132 0.63745 0.64193 0.64470 0.64854 0.65452 0.65871 0.66643 0.66886 0.67133 0.67196 0.67914 0.67973 0.68502 0.69083 0.69389 0.69554 0.69735 0.70389 0.70680 0.70807 0.71488 0.71585 0.71773 0.72573 0.72876 0.73456 0.73864 0.74373 0.74600 0.75192 0.75458 0.75821 0.76339 0.76848 0.76980 0.77323 0.77772 0.78433 0.78814 0.79520 0.79989 0.80474 0.80541 0.81156 0.81196 0.81796 0.82538 0.82770 0.83405 0.83423 0.84854 0.85324 0.86174 0.86393 0.87084 0.87570 0.88474 0.89237 0.89981 0.90543 0.91157 0.91443 0.91607 0.92322 0.92765 0.93155 0.94161 0.94304 0.94973 0.95043 0.95757 0.96121 0.96926 0.97256 0.98834 0.99087 0.99422 1.00378 1.01124 1.01517 1.02212 1.02663 1.02840 1.03521 1.03623 1.04645 1.05290 1.05848 1.06708 1.07035 1.07228 1.07539 1.08825 1.09627 1.10043 1.10269 1.11352 1.12294 1.13251 1.14164 1.14968 1.15427 1.15930 1.18159 1.18687 1.19215 1.20253 1.21047 1.22308 1.22934 1.25077 1.26545 1.27281 1.28460 1.28770 1.29514 1.30828 1.31246 1.31826 1.32908 1.33171 1.34791 1.36106 1.36584 1.39060 1.40283 1.40616 1.41859 1.42832 1.43986 1.44487 1.44781 1.46295 1.46697 1.47519 1.47822 1.48894 1.50004 1.50394 1.51238 1.51455 1.52235 1.53033 1.53755 1.54106 1.54579 1.55386 1.56486 1.56716 1.57697 1.57945 1.58514 1.58735 1.59615 1.59946 1.60280 1.61191 1.62354 1.63217 1.64361 1.64839 1.65619 1.66087 1.66194 1.66488 1.67115 1.68002 1.69074 1.69740 1.70886 1.71158 1.71208 1.72042 1.73114 1.74021 1.74103 1.74629 1.75853 1.76155 1.76971 1.77697 1.78463 1.79166 1.80163 1.80244 1.82388 1.83618 1.83937 1.84443 1.85688 1.85988 1.87884 1.88335 1.88959 1.89450 1.90807 1.91258 1.91829 1.93030 1.93113 1.94287 1.94403 1.95162 1.95593 1.96812 1.97502 1.97629 1.97931 1.99095 1.99403 1.99897 2.00386 2.01350 2.02130 2.02465 2.03136 2.04339 2.05227 2.06500 2.07547 2.08134 2.08532 2.09175 2.09788 2.10528 2.10860 2.12313 2.13900 2.14999 2.15651 2.17784 2.17859 2.20905 2.21988 2.22109 2.24335 2.26307 2.27179 2.28064 2.29264 2.30243 2.31739 2.32750 2.33654 2.33931 2.34348 2.35430 2.38051 2.38743 2.40190 2.40723 2.41120 2.43110 2.44122 2.45394 2.46757 2.47552 2.48373 2.48996 2.50018 2.50434 2.51106 2.51413 2.53349 2.54369 2.55808 2.56228 2.60417 2.60833 2.61460 2.61989 2.63047 2.63962 2.65022 2.65410 2.66142 2.66568 2.67281 2.70063 2.70128 2.70300 2.71361 2.71758 2.72380 2.72592 2.73813 2.75112 2.75596 2.76071 2.76441 2.77091 2.77733 2.78434 2.79194 2.79845 2.80543 2.81461 2.82340 2.82906 2.83596 2.84431 2.84703 2.85456 2.86275 2.87079 2.87665 2.88559 2.89305 2.90692 2.91449 2.92615 2.93709 2.94015 2.94220 2.96085 2.96593 2.97349 2.98694 2.99978 3.00246 3.01939 3.04072 3.05633 3.06537 3.07268 3.08625 3.09621 3.10548 3.10669 3.12893 3.14210 3.15632 3.16170 3.17416 3.17852 3.19059 3.19784 3.21504 3.23958 3.24577 3.27044 3.28850 3.33111 3.34964 3.36197 3.36968 3.37808 3.39910 3.41606 3.45913 3.46503 3.52446 3.54092 3.55463 3.57095 3.60155 3.61517 3.63183 3.64173 3.65767 3.68080 3.70498 3.72672 3.77032 3.78247 3.80862 3.82300 3.83821 3.86311 3.93861 3.97658 3.99123 4.01254 4.02413 4.03693 4.06219 4.10027 4.13791 4.14648 4.15509 4.17214 4.18780 4.21321 4.24875 4.29057 4.30471 4.51667 4.53914 4.62000 4.83823 4.84913 5.11073 5.12936 5.14867 5.27824 5.41247 5.43837 5.65909 5.88746 5.89390 9.78140 9.80163 23.52967 23.58519 23.61989 23.75428 23.78194 23.85778 23.86256 23.93768 23.94901 23.95374 23.95983 23.97272 23.97627 23.98981 24.06265 24.07273 24.08567 24.09641 24.17664 24.17895 24.19371 24.34160 25.93364 25.97110 25.99950 26.11205 26.61474 26.71896 35.87781 49.91639 49.98138 50.02014 215.77770 215.80057 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 0.095952 0.267119 0.219101 -0.146399 0.026968 -0.249083 0.401672 0.585914 -0.056442 -0.519634 -0.422256 -1.275930 -1.133046 0.132447 0.960597 0.756011 -0.586423 0.320693 -0.371959 -0.707419 -0.238132 -0.259535 -0.763506 -0.008949 0.303644 -0.450061 -0.004241 0.253934 0.175552 0.170469 0.147574 0.150655 0.168380 0.128141 0.154367 0.158097 0.156339 0.232015 0.163714 0.129092 0.136298 0.134182 0.130013 0.140959 0.131696 0.139793 0.121624 -0.00000 2.3969 0.0615 0.6939 2.4961 -188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939 -4.9788 1.6538 3.3250 17.8205 -15.2675 5.7939 24.5096 16.8281 1.2580 76.8556 -80.6982 74.1654 45.2683 -19.6299 9.6079 -26.0758 -10467.3455 -5946.0468 -1119.1208 487.0153 -429.8850 243.3878 156.5687 -4.9901 42.2666 -2844.6762 -1973.7732 -1172.4024 165.9783 -166.6225 43.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES21 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9462639 RMSD=1.022e-09 Dipole=-0.9151282,-0.118599,0.336 Quadrupole=-4.142512,3.7911836,0.3513284,11.8179688,12.6950008,-4.116496 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.9032586609 -0.1976199179 1.863778212 0 -4.9083346862 0.5748417745 -0.7775976389 0 1.9206594974 -1.7209024988 -0.7903262401 0 1.1459097263 -1.8087694966 1.3377302718 0 1.8954246157 3.2887821912 -0.3702756003 0 4.9151849979 -2.6740745855 -1.9290505546 0 -1.3413564202 -3.1546510617 -0.0587540599 0 -1.6426861345 -1.7016751195 0.2400370684 0 -0.3659662126 -2.0652434461 -0.5171488254 0 -0.9863661077 -4.0547734403 1.1092115511 0 -2.1050968585 -3.8666560388 -1.16065314 0 -2.7035856157 -0.9535457534 -0.4583777601 0 0.9355080706 -1.8584771572 0.1513561871 0 -3.6955178056 -0.291232837 0.133143783 0 3.2496567838 -1.4759152108 -0.2997227989 0 3.5583008568 0.0137152368 -0.1633140332 0 4.1667350951 -2.1499194631 -1.2277369787 0 2.5588706322 0.9574539461 -0.3663139397 0 4.8415759238 0.4143429881 0.2148478661 0 2.8385120621 2.309083543 -0.1610288566 0 5.1130406765 1.7687348367 0.3892001746 0 4.1145415346 2.7229934603 0.2099931587 0 0.5611138772 3.0373880181 -0.0870569806 0 -0.3793573901 3.5191994311 -0.9925497158 0 0.1638090944 2.3973023191 1.0872935093 0 -1.7366262455 3.362090732 -0.7158978596 0 -1.1951225923 2.2386122928 1.3465663887 0 -2.1486361985 2.7218640224 0.4512826492 0 -1.4698494564 -1.4154870132 1.2709783029 0 -0.348212004 -1.8729795786 -1.5827544542 0 -0.3591864455 -4.886441486 0.7729703702 0 -1.9028179838 -4.4756790856 1.5330472419 0 -0.4543517144 -3.5221907614 1.8960578444 0 -2.3092286125 -3.2249615371 -2.0192372887 0 -3.0635394717 -4.2295968794 -0.7777234819 0 -1.5340009723 -4.7291506464 -1.5153105073 0 -2.6936303396 -0.9343888682 -1.5419412773 0 3.3502063106 -1.9449453334 0.6846732488 0 1.5672732473 0.6608852056 -0.675178325 0 5.6235723377 -0.3214491902 0.3646900303 0 6.1088453011 2.0844389045 0.6774164351 0 4.3041996641 3.7792615186 0.3536832042 0 -0.0354808891 4.0130547799 -1.8931103874 0 0.9081828198 2.0274323219 1.781408303 0 -2.4725558989 3.7367540534 -1.4181207879 0 -1.5105367429 1.7372978289 2.2539489099 0 -3.2032679255 2.5974460839 0.6608160055 Gaussian 16 17-Sep-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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.9033,-.1976,1.8638;-4.9083,.5748,-.7776;1.9207,-1.7209,-.7903;1.1459,-1.8088,1.3377;1.8954,3.2888,-.3703;4.9152,-2.6741,-1.9291;-1.3414,-3.1547,-.0588;-1.6427,-1.7017,.24;-.366,-2.0652,-.5171;-.9864,-4.0548,1.1092;-2.1051,-3.8667,-1.1607;-2.7036,-.9535,-.4584;.9355,-1.8585,.1514;-3.6955,-.2912,.1331;3.2497,-1.4759,-.2997;3.5583,.0137,-.1633;4.1667,-2.1499,-1.2277;2.5589,.9575,-.3663;4.8416,.4143,.2148;2.8385,2.3091,-.161;5.113,1.7687,.3892;4.1145,2.723,.21;.5611,3.0374,-.0871;-.3794,3.5192,-.9926;.1638,2.3973,1.0873;-1.7366,3.3621,-.7159;-1.1951,2.2386,1.3466;-2.1486,2.7219,.4513;-1.4698,-1.4155,1.271;-.3482,-1.873,-1.5828;-.3592,-4.8864,.773;-1.9028,-4.4757,1.533;-.4544,-3.5222,1.8961;-2.3092,-3.225,-2.0192;-3.0635,-4.2296,-.7777;-1.534,-4.7292,-1.5153;-2.6936,-.9344,-1.5419;3.3502,-1.9449,.6847;1.5673,.6609,-.6752;5.6236,-.3214,.3647;6.1088,2.0844,.6774;4.3042,3.7793,.3537;-.0355,4.0131,-1.8931;.9082,2.0274,1.7814;-2.4726,3.7368,-1.4181;-1.5105,1.7373,2.2539;-3.2033,2.5974,.6608; 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-beta CONF4 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 2878.0676526102 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 -0.0583428179 0.000000 2.929802 0.000000 6.578958 7.204566 0.000000 5.326033 6.841790 2.266403 0.000000 7.125358 7.336384 5.027327 5.428083 0.000000 9.913795 10.410708 3.342516 5.062415 6.863264 0.000000 4.359301 5.210488 3.637524 3.154054 7.217453 6.547769 0.000000 3.163685 4.108840 3.709373 2.998777 6.147794 6.975398 1.513676 0.000000 4.655026 5.260323 2.328487 2.406683 5.813867 5.500427 1.532423 1.528243 0.000000 4.894412 6.354150 4.184017 3.105375 8.026295 6.779799 1.516701 2.592931 2.643515 0.000000 5.083542 5.266097 4.576911 4.587577 8.235846 7.162195 1.518036 2.619714 2.585297 2.537564 0.000000 2.720854 2.701627 4.699220 4.333131 6.257476 7.947878 2.619204 1.474106 2.589168 3.876054 3.055747 0.000000 5.394859 6.398007 1.369750 1.205912 5.261922 4.564112 2.628369 2.584480 1.477663 3.071613 3.872910 3.799168 0.000000 1.745570 1.746557 5.868407 5.214726 6.657971 9.169230 3.711882 2.492968 3.828304 4.738824 4.121529 1.331347 4.889068 0.000000 7.581489 8.425366 1.437687 2.686596 4.953914 2.619977 4.894244 4.927203 3.669784 5.155531 5.927076 5.978222 2.388537 7.058774 0.000000 7.734897 8.507416 2.466559 3.375532 3.678866 3.490440 5.835762 5.491404 4.455013 6.231045 6.937293 6.343018 3.237771 7.266276 1.527373 0.000000 8.859669 9.485981 2.328141 3.977863 5.955969 1.151849 5.719710 6.008715 4.588844 5.970280 6.502889 7.016020 3.525289 8.192785 1.468511 2.486866 0.000000 6.933010 7.488304 2.785802 3.542911 2.423895 4.602430 5.675894 5.009162 4.208815 6.314135 6.756893 5.599450 3.291315 6.397347 2.530396 1.389501 3.603200 0.000000 8.919955 9.801605 3.755183 4.456573 4.157473 3.760325 7.144314 6.820837 5.814006 7.398500 8.274975 7.697650 4.519636 8.566591 2.524295 1.396533 3.018593 2.417325 0.000000 7.472274 7.962499 4.180820 4.697648 1.375866 5.680699 6.879982 6.027286 5.434173 7.532721 7.973599 6.438013 4.592121 7.038589 3.809789 2.405580 4.773337 1.395437 2.782731 0.000000 9.345297 10.159467 4.874438 5.425530 3.638736 5.015176 8.130168 7.596436 6.748361 8.463712 9.287690 8.320387 5.537600 9.049847 3.804546 2.408855 4.343481 2.784378 1.392289 2.401710 0.000000 8.691956 9.327496 5.055885 5.533664 2.362479 5.860451 8.024073 7.261148 6.597795 8.530298 9.164391 7.774993 5.576698 8.371887 4.317253 2.790869 5.080854 2.422679 2.420428 1.391844 1.392740 0.000000 5.848218 6.037868 4.998428 5.085002 1.387010 7.414289 6.477773 5.236644 5.203970 7.356936 7.478443 5.169497 4.915944 5.408061 5.257699 4.258115 6.419487 2.897437 5.029301 2.392163 4.749351 3.579655 0.000000 5.864404 5.406208 5.726224 6.011979 2.369589 8.201576 6.807180 5.511152 5.604658 7.883586 7.586653 5.068809 5.653034 5.175278 6.212964 5.336778 7.270569 3.948151 6.193229 3.537017 5.927883 4.719659 1.391598 0.000000 4.886470 5.703142 4.855058 4.326463 2.432640 7.575801 5.865419 4.558825 4.771710 6.553828 7.031243 4.673247 4.425286 4.799274 5.142770 4.332214 6.485369 3.149993 5.155074 2.952986 5.037591 4.060051 1.395228 2.424754 0.000000 4.901078 4.222831 6.262436 6.266115 3.649195 9.063864 6.561707 5.154063 5.601265 7.674880 7.251783 4.430129 5.928470 4.231418 6.960066 6.289135 8.092831 4.935158 7.268304 4.727430 7.118846 5.958346 2.404263 1.394058 2.791768 0.000000 3.679230 4.590005 5.472857 4.675661 3.688073 8.497059 5.575267 4.117109 4.762784 6.301319 6.662470 3.965244 4.770142 3.758256 6.021964 5.461222 7.391601 4.320624 6.407064 4.306741 6.397676 5.451510 2.403682 2.788699 1.392516 2.410226 0.000000 3.687442 3.706182 6.151336 5.671548 4.165427 9.202158 5.953593 4.457388 5.199247 6.906993 6.782981 3.826759 5.530048 3.401883 6.879457 6.346726 8.150908 5.093351 7.365027 5.041524 7.324224 6.267824 2.780667 2.418831 2.420176 1.393540 1.394365 0.000000 2.784976 4.470039 3.979674 2.646001 6.012398 7.252096 2.193032 1.083797 2.199577 2.688077 3.510641 2.173975 2.689896 2.740842 4.974384 5.420527 6.209191 4.954004 6.655658 5.872397 7.365544 7.031226 5.079091 5.537496 4.152101 5.181129 3.665192 4.272040 0.000000 5.227215 5.237826 2.408080 3.281121 5.757412 5.335262 2.225218 2.242226 1.082957 3.523371 2.690643 2.767195 2.157611 4.080525 3.840376 4.564567 4.537343 4.235825 5.949548 5.446666 6.853902 6.652299 5.213031 5.424473 5.062275 5.484988 5.118922 5.337736 3.100187 0.000000 5.977906 7.274931 4.202646 3.472223 8.557135 6.325700 2.157666 3.474784 3.102195 1.094570 2.797689 4.741318 3.351299 5.714580 5.079971 6.343096 5.654675 6.630546 7.446996 7.929263 8.624611 8.845037 8.023321 8.589078 7.309258 8.494254 7.196818 7.822527 3.678194 3.824985 0.000000 4.734230 6.315059 5.254126 4.055280 8.850771 7.856021 2.143405 3.071586 3.517871 1.093930 2.769088 4.124612 4.100599 4.762677 6.237437 7.270222 7.061909 7.282388 8.434264 8.448852 9.461679 9.475230 8.071052 8.521599 7.190794 8.155735 6.754059 7.282532 3.101760 4.347305 1.768966 0.000000 4.790488 6.616047 4.012727 2.410058 7.552951 6.647005 2.177878 2.732914 2.820297 1.088949 3.491002 4.147331 2.782739 4.904295 4.767429 5.731058 5.744185 5.853636 6.809524 7.005592 7.826901 7.919591 6.927625 7.611232 6.006382 7.473946 5.834170 6.629193 2.420777 3.851402 1.769622 1.771714 0.000000 5.175281 4.768179 4.654500 5.021236 7.926351 7.245948 2.187513 2.805174 2.716153 3.496533 1.091150 2.784085 4.136070 3.893752 6.075944 6.954235 6.612132 6.627454 8.328846 7.783176 9.264322 9.033961 7.154663 7.089584 6.883044 6.739126 6.513103 6.441583 3.847632 2.421561 3.789407 3.787900 4.342632 0.000000 4.892801 5.146445 5.579959 5.296698 9.015729 8.210070 2.153681 3.073280 3.468318 2.811714 1.094063 3.311202 4.741074 4.091428 6.904179 7.888724 7.536872 7.660695 9.221834 8.829998 10.207750 10.041860 8.150104 8.203342 7.603280 7.707025 7.059838 7.118308 3.828347 3.684389 3.185847 2.597594 3.802288 1.766248 0.000000 6.129143 6.329509 4.637870 4.883686 8.795414 6.781336 2.153536 3.501238 3.075229 2.764562 1.093540 4.091482 4.137272 5.204294 5.911394 7.089020 6.263667 7.099948 8.372392 8.395814 9.488564 9.508794 8.169978 8.345164 7.774474 8.133161 7.540219 7.730646 4.329883 3.093276 2.577045 3.081032 3.776219 1.765646 1.770050 0.000000 3.688489 2.786918 4.740802 4.878434 6.345660 7.814757 2.993001 2.206504 2.783353 4.436233 3.014953 1.083779 4.109968 2.055076 6.095820 6.471952 6.974299 5.705255 7.853962 6.559850 8.484120 7.924451 5.337140 5.048974 5.116444 4.478609 4.544990 4.199779 3.105094 2.526580 5.140736 4.756225 4.850869 2.371139 3.402831 3.968081 0.000000 7.553555 8.757343 2.066258 2.303031 5.533644 3.132465 4.901717 5.018551 3.907529 4.841226 6.071123 6.240019 2.474403 7.258180 1.095050 2.144467 2.089509 3.186645 2.830399 4.367357 4.121445 4.753860 5.761792 6.824925 5.400958 7.483455 6.212912 7.216013 4.884365 4.338745 4.734954 5.892251 4.292996 6.401467 6.963790 6.037152 6.519739 0.000000 6.091802 6.476989 2.410613 3.213805 2.665800 4.889035 4.837192 4.089395 3.345768 5.651775 5.849839 4.570955 2.725706 5.408963 2.745414 2.155232 3.868223 1.080100 3.402056 2.144051 3.864285 3.394760 2.646887 3.472759 2.844497 4.267777 3.769284 4.395968 4.162086 3.303521 6.048241 6.580432 5.310023 5.650979 6.735856 6.275047 4.631574 3.437790 0.000000 9.644849 10.631520 4.123602 4.817509 5.241472 3.361236 7.531040 7.397234 6.300240 7.627798 8.638720 8.391576 4.938209 9.322015 2.722078 2.157885 2.828693 3.400347 1.084141 3.866865 2.151770 3.401431 6.092155 7.254505 6.141887 8.301124 7.349326 8.347244 7.234287 6.470085 7.536528 8.675784 7.037826 8.777404 9.593990 8.613541 8.554928 2.811818 4.301147 0.000000 10.337189 11.214910 5.846007 6.342225 4.505665 5.555353 9.137588 8.637835 7.782675 9.392465 10.308389 9.390331 6.525852 10.102751 4.669677 3.391165 5.033010 3.868047 2.146896 3.383568 1.083681 2.145573 5.680656 6.851576 5.967356 8.070015 7.336176 8.285134 8.368895 7.903361 9.509876 10.390091 8.717508 10.311433 11.230188 10.471206 9.566736 4.883245 4.947918 2.474184 0.000000 9.244368 9.819312 6.102608 6.493784 2.562593 6.872388 8.951064 8.088203 7.531735 9.483302 10.091202 8.495173 6.570625 8.978477 5.399619 3.873369 6.137994 3.395168 3.410385 2.138830 2.167418 1.082737 3.841265 4.880131 4.426153 6.148952 5.796720 6.539626 7.820901 7.572487 9.849740 10.395288 8.850646 9.921055 10.941000 10.486696 8.647631 5.812590 4.274762 4.307748 2.496792 0.000000 6.841323 6.067156 6.157994 6.762222 2.563590 8.320342 7.513067 6.308056 6.240849 8.660714 8.179832 5.817591 6.292658 6.002372 6.592405 5.648201 7.488898 4.289343 6.417157 3.763437 6.062441 4.828042 2.137681 1.083122 3.396054 2.168751 3.871553 3.410099 6.444993 5.902501 9.295903 9.342596 8.444713 7.587801 8.851810 8.877750 5.627280 7.321585 3.910143 7.477330 6.933968 4.892399 0.000000 5.301661 6.518467 4.657139 3.869084 2.682423 7.206090 5.941432 4.773783 4.863827 6.405809 7.244022 5.191122 4.214037 5.411751 4.699686 3.854884 6.092896 2.912445 4.530756 2.752919 4.436891 3.637841 2.152122 3.402642 1.082909 3.874644 2.158142 3.405233 4.215361 5.301823 7.101044 7.088996 5.715589 7.237699 7.840545 7.904684 5.726264 4.790208 2.887329 5.455202 5.316854 4.079244 4.281972 0.000000 5.319499 4.042397 7.034236 7.172227 4.514190 9.794819 7.114700 5.745841 6.238000 8.324907 7.616637 4.793057 6.736822 4.486283 7.820898 7.197693 8.875210 5.843463 8.197654 5.641451 8.042436 6.860635 3.385852 2.147073 3.875778 1.084012 3.394077 2.151649 5.897649 6.000754 9.144764 8.745173 8.230991 6.989528 8.013870 8.518326 4.678010 8.402857 5.131584 9.230099 8.986761 7.004678 2.498258 4.958645 0.000000 3.101815 4.699639 5.744551 4.524462 4.571021 8.845767 5.413722 3.987460 4.842349 5.927332 6.589181 4.002589 4.830490 3.658810 6.285334 5.874267 7.711291 4.902449 6.801285 5.007323 6.881138 6.065547 3.385599 3.872272 2.144790 3.392795 1.083580 2.150848 3.302717 5.394942 6.884245 6.266950 5.376415 6.597124 6.870712 7.484840 4.790240 6.296695 4.383077 7.661805 7.788514 6.449169 4.955094 2.481467 4.290385 0.000000 3.122419 3.011182 6.856280 6.228025 5.247643 10.020260 6.088606 4.592920 5.583776 7.026218 6.805024 3.756570 6.102808 2.977451 7.691238 7.285168 8.967779 6.078389 8.347715 6.104235 8.361909 7.332758 3.863086 3.399664 3.399875 2.151990 2.152130 1.082420 4.413691 5.759311 8.006869 7.244381 6.821460 6.471663 6.978355 7.823107 4.193534 7.973827 5.319136 9.301653 9.326248 7.606122 4.308290 4.299380 2.480714 2.478561 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:4.0588,-.236,1.5679;4.8074,-.9565,-1.1715;-1.7792,1.903,-.5828;-.8544,1.8183,1.4846;-2.1631,-3.1058,-.3873;-4.7504,3.1606,-1.456;1.6385,3.0188,-.0294;1.8315,1.5325,.182;.5422,2.0397,-.4628;1.4452,3.8857,1.2;2.3835,3.7186,-1.1518;2.7721,.7339,-.6245;-.723,1.9097,.2894;3.7408,-.0384,-.137;-3.0874,1.7462,-.0075;-3.5149,.2829,.0853;-4.004,2.5408,-.8352;-2.6183,-.7301,-.2318;-4.7991,-.027,.5383;-3.0002,-2.0621,-.0665;-5.1752,-1.3608,.6721;-4.2788,-2.3854,.3783;-.7956,-2.9821,-.1917;.0343,-3.4951,-1.184;-.2635,-2.4375,.9775;1.416,-3.4668,-1.0008;1.1187,-2.4069,1.1433;1.9621,-2.923,.1602;1.7061,1.2104,1.2092;.4341,1.9034,-1.5317;.8714,4.783,.9476;2.4221,4.2062,1.5737;.9244,3.3609,1.9994;2.4709,3.106,-2.0505;3.3942,3.9799,-.8244;1.8669,4.6428,-1.4253;2.6856,.7701,-1.7042;-3.0782,2.172,1.0014;-1.6283,-.5028,-.5991;-5.5015,.7635,.7774;-6.1725,-1.6057,1.0183;-4.5497,-3.4278,.4888;-.4129,-3.9124,-2.0779;-.9229,-2.0417,1.7399;2.066,-3.8662,-1.7709;1.5388,-1.9801,2.0464;3.0356,-2.8983,.2972; 0.2052213 0.1160756 0.0830188 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= 744 1.00D-06 EigRej= 9.25D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94626386698 -2050.94626386697 0.000000000012 -2050.94626387 2 2.044045118663e+03 -1.057440935945e+04 3.601408667132e+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 4.6373 267.36 0.0235 0.000 105 111 -0.11841 108 109 -0.15314 108 110 0.64727 108 111 0.11516 -2050.77584660 2 Singlet-A 4.7052 263.50 0.0017 0.000 108 109 0.68707 108 110 0.14833 3 Singlet-A 4.9186 252.07 0.1287 0.000 108 110 -0.10962 108 111 0.67991 4 Singlet-A 5.0770 244.21 0.0139 0.000 104 111 0.16157 105 115 -0.11681 106 110 0.12066 106 111 0.16628 106 115 0.11860 108 113 -0.17105 108 114 0.57559 5 Singlet-A 5.1456 240.95 0.0068 0.000 108 112 0.63711 108 113 -0.19763 108 114 -0.10536 6 Singlet-A 5.2374 236.73 0.0524 0.000 107 109 0.44036 107 111 -0.18248 107 112 -0.35767 107 113 -0.13214 108 113 -0.32148 7 Singlet-A 5.2828 234.69 0.0263 0.000 107 109 0.30635 108 112 0.25421 108 113 0.53677 108 114 0.12484 8 Singlet-A 5.4006 229.58 0.0161 0.000 105 110 -0.17303 105 111 -0.11247 106 110 -0.23844 107 109 0.22797 107 110 -0.27530 107 112 0.22598 107 113 0.32611 108 113 -0.11173 108 114 0.12077 108 115 0.17231 9 Singlet-A 5.4151 228.96 0.0266 0.000 104 110 -0.10017 104 111 0.11530 105 110 0.15795 106 110 0.28650 107 109 0.23324 107 110 0.26158 107 112 0.19249 107 113 0.31631 108 114 -0.18531 10 Singlet-A 5.4595 227.10 0.0033 0.000 104 111 0.12227 106 109 -0.43873 106 111 -0.12420 107 110 0.10298 108 115 0.46674 PT37322.500S 2024-09-17T13:54:40.000 -101.58269 -101.58041 -19.20190 -19.17645 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24800 -10.22858 -10.22697 -10.21950 -10.21918 -10.21712 -10.21642 -10.19694 -10.19540 -10.19288 -10.19040 -10.18771 -10.18737 -10.18693 -10.18653 -10.18509 -10.18071 -10.17854 -9.49731 -9.49491 -7.26212 -7.25986 -7.25199 -7.25165 -7.24948 -7.24926 -1.14187 -1.09633 -1.05772 -0.93652 -0.93055 -0.91307 -0.88836 -0.86846 -0.85375 -0.82477 -0.78893 -0.78020 -0.76898 -0.76297 -0.75431 -0.73924 -0.71569 -0.68696 -0.65476 -0.63695 -0.62458 -0.61354 -0.60462 -0.58872 -0.57939 -0.57006 -0.54714 -0.53600 -0.53086 -0.51040 -0.50595 -0.50332 -0.49841 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0.19885 0.20107 0.20256 0.20615 0.20672 0.20846 0.21209 0.21446 0.21830 0.22028 0.22120 0.22383 0.22480 0.22758 0.22815 0.22971 0.23331 0.23404 0.23650 0.23891 0.24146 0.24490 0.24825 0.25047 0.25163 0.25308 0.25573 0.25728 0.25971 0.26332 0.26608 0.26810 0.26863 0.27017 0.27199 0.27483 0.27659 0.27785 0.28412 0.28521 0.28656 0.29147 0.29389 0.29618 0.29731 0.30257 0.30323 0.30612 0.30931 0.31022 0.31514 0.31894 0.32241 0.32268 0.32533 0.33174 0.33603 0.33834 0.34120 0.34588 0.34904 0.35427 0.35665 0.35942 0.36109 0.36302 0.36830 0.37246 0.37851 0.38319 0.38552 0.39150 0.39533 0.40294 0.40672 0.40912 0.41473 0.42940 0.43132 0.43856 0.44439 0.45329 0.45897 0.46086 0.46469 0.46964 0.47507 0.48258 0.48807 0.49026 0.49369 0.50369 0.50837 0.51130 0.51448 0.52417 0.52744 0.53648 0.53813 0.54314 0.54909 0.55405 0.56628 0.56747 0.56896 0.57093 0.57396 0.58084 0.58591 0.59006 0.59137 0.59731 0.60022 0.60549 0.61083 0.61282 0.61684 0.61990 0.62661 0.63132 0.63745 0.64193 0.64470 0.64854 0.65452 0.65871 0.66643 0.66886 0.67133 0.67196 0.67914 0.67973 0.68502 0.69083 0.69389 0.69554 0.69735 0.70389 0.70680 0.70807 0.71488 0.71585 0.71773 0.72573 0.72876 0.73456 0.73864 0.74373 0.74600 0.75192 0.75458 0.75821 0.76339 0.76848 0.76980 0.77323 0.77772 0.78433 0.78814 0.79520 0.79989 0.80474 0.80541 0.81156 0.81196 0.81796 0.82538 0.82770 0.83405 0.83423 0.84854 0.85324 0.86174 0.86393 0.87084 0.87570 0.88474 0.89237 0.89981 0.90543 0.91157 0.91443 0.91607 0.92322 0.92765 0.93155 0.94161 0.94304 0.94973 0.95043 0.95757 0.96121 0.96926 0.97256 0.98834 0.99087 0.99422 1.00378 1.01124 1.01517 1.02212 1.02663 1.02840 1.03521 1.03623 1.04645 1.05290 1.05848 1.06708 1.07035 1.07228 1.07539 1.08825 1.09627 1.10043 1.10269 1.11352 1.12294 1.13251 1.14164 1.14968 1.15427 1.15930 1.18159 1.18687 1.19215 1.20253 1.21047 1.22308 1.22934 1.25077 1.26545 1.27281 1.28460 1.28770 1.29514 1.30828 1.31246 1.31826 1.32908 1.33171 1.34791 1.36106 1.36584 1.39060 1.40283 1.40616 1.41859 1.42832 1.43986 1.44487 1.44781 1.46295 1.46697 1.47519 1.47822 1.48894 1.50004 1.50394 1.51238 1.51455 1.52235 1.53033 1.53755 1.54106 1.54579 1.55386 1.56486 1.56716 1.57697 1.57945 1.58514 1.58735 1.59615 1.59946 1.60280 1.61191 1.62354 1.63217 1.64361 1.64839 1.65619 1.66087 1.66194 1.66488 1.67115 1.68002 1.69074 1.69740 1.70886 1.71158 1.71208 1.72042 1.73114 1.74021 1.74103 1.74629 1.75853 1.76155 1.76971 1.77697 1.78463 1.79166 1.80163 1.80244 1.82388 1.83618 1.83937 1.84443 1.85688 1.85988 1.87884 1.88335 1.88959 1.89450 1.90807 1.91258 1.91829 1.93030 1.93113 1.94287 1.94403 1.95162 1.95593 1.96812 1.97502 1.97629 1.97931 1.99095 1.99403 1.99897 2.00386 2.01350 2.02130 2.02465 2.03136 2.04339 2.05227 2.06500 2.07547 2.08134 2.08532 2.09175 2.09788 2.10528 2.10860 2.12313 2.13900 2.14999 2.15651 2.17784 2.17859 2.20905 2.21988 2.22109 2.24335 2.26307 2.27179 2.28064 2.29264 2.30243 2.31739 2.32750 2.33654 2.33931 2.34348 2.35430 2.38051 2.38743 2.40190 2.40723 2.41120 2.43110 2.44122 2.45394 2.46757 2.47552 2.48373 2.48996 2.50018 2.50434 2.51106 2.51413 2.53349 2.54369 2.55808 2.56228 2.60417 2.60833 2.61460 2.61989 2.63047 2.63962 2.65022 2.65410 2.66142 2.66568 2.67281 2.70063 2.70128 2.70300 2.71361 2.71758 2.72380 2.72592 2.73813 2.75112 2.75596 2.76071 2.76441 2.77091 2.77733 2.78434 2.79194 2.79845 2.80543 2.81461 2.82340 2.82906 2.83596 2.84431 2.84703 2.85456 2.86275 2.87079 2.87665 2.88559 2.89305 2.90692 2.91449 2.92615 2.93709 2.94015 2.94220 2.96085 2.96593 2.97349 2.98694 2.99978 3.00246 3.01939 3.04072 3.05633 3.06537 3.07268 3.08625 3.09621 3.10548 3.10669 3.12893 3.14210 3.15632 3.16170 3.17416 3.17852 3.19059 3.19784 3.21504 3.23958 3.24577 3.27044 3.28850 3.33111 3.34964 3.36197 3.36968 3.37808 3.39910 3.41606 3.45913 3.46503 3.52446 3.54092 3.55463 3.57095 3.60155 3.61517 3.63183 3.64173 3.65767 3.68080 3.70498 3.72672 3.77032 3.78247 3.80862 3.82300 3.83821 3.86311 3.93861 3.97658 3.99123 4.01254 4.02413 4.03693 4.06219 4.10027 4.13791 4.14648 4.15509 4.17214 4.18780 4.21321 4.24875 4.29057 4.30471 4.51667 4.53914 4.62000 4.83823 4.84913 5.11073 5.12936 5.14867 5.27824 5.41247 5.43837 5.65909 5.88746 5.89390 9.78140 9.80163 23.52967 23.58519 23.61989 23.75428 23.78194 23.85778 23.86256 23.93768 23.94901 23.95374 23.95983 23.97272 23.97627 23.98981 24.06265 24.07273 24.08567 24.09641 24.17664 24.17895 24.19371 24.34160 25.93364 25.97110 25.99950 26.11205 26.61474 26.71896 35.87781 49.91639 49.98138 50.02014 215.77770 215.80057 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 0.095952 0.267119 0.219101 -0.146399 0.026968 -0.249083 0.401672 0.585914 -0.056442 -0.519634 -0.422256 -1.275930 -1.133046 0.132447 0.960597 0.756011 -0.586423 0.320693 -0.371959 -0.707419 -0.238132 -0.259535 -0.763506 -0.008949 0.303644 -0.450061 -0.004241 0.253934 0.175552 0.170469 0.147574 0.150655 0.168380 0.128141 0.154367 0.158097 0.156339 0.232015 0.163714 0.129092 0.136298 0.134182 0.130013 0.140959 0.131696 0.139793 0.121624 -0.00000 2.3969 0.0615 0.6939 2.4961 -188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939 -4.9788 1.6538 3.3250 17.8205 -15.2675 5.7939 24.5096 16.8281 1.2580 76.8556 -80.6982 74.1654 45.2683 -19.6299 9.6079 -26.0758 -10467.3455 -5946.0468 -1119.1208 487.0153 -429.8850 243.3878 156.5687 -4.9901 42.2666 -2844.6762 -1973.7732 -1172.4024 165.9783 -166.6225 43.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES21 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9462639 RMSD=1.007e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.9032586609 -0.1976199179 1.863778212 0 -4.9083346862 0.5748417745 -0.7775976389 0 1.9206594974 -1.7209024988 -0.7903262401 0 1.1459097263 -1.8087694966 1.3377302718 0 1.8954246157 3.2887821912 -0.3702756003 0 4.9151849979 -2.6740745855 -1.9290505546 0 -1.3413564202 -3.1546510617 -0.0587540599 0 -1.6426861345 -1.7016751195 0.2400370684 0 -0.3659662126 -2.0652434461 -0.5171488254 0 -0.9863661077 -4.0547734403 1.1092115511 0 -2.1050968585 -3.8666560388 -1.16065314 0 -2.7035856157 -0.9535457534 -0.4583777601 0 0.9355080706 -1.8584771572 0.1513561871 0 -3.6955178056 -0.291232837 0.133143783 0 3.2496567838 -1.4759152108 -0.2997227989 0 3.5583008568 0.0137152368 -0.1633140332 0 4.1667350951 -2.1499194631 -1.2277369787 0 2.5588706322 0.9574539461 -0.3663139397 0 4.8415759238 0.4143429881 0.2148478661 0 2.8385120621 2.309083543 -0.1610288566 0 5.1130406765 1.7687348367 0.3892001746 0 4.1145415346 2.7229934603 0.2099931587 0 0.5611138772 3.0373880181 -0.0870569806 0 -0.3793573901 3.5191994311 -0.9925497158 0 0.1638090944 2.3973023191 1.0872935093 0 -1.7366262455 3.362090732 -0.7158978596 0 -1.1951225923 2.2386122928 1.3465663887 0 -2.1486361985 2.7218640224 0.4512826492 0 -1.4698494564 -1.4154870132 1.2709783029 0 -0.348212004 -1.8729795786 -1.5827544542 0 -0.3591864455 -4.886441486 0.7729703702 0 -1.9028179838 -4.4756790856 1.5330472419 0 -0.4543517144 -3.5221907614 1.8960578444 0 -2.3092286125 -3.2249615371 -2.0192372887 0 -3.0635394717 -4.2295968794 -0.7777234819 0 -1.5340009723 -4.7291506464 -1.5153105073 0 -2.6936303396 -0.9343888682 -1.5419412773 0 3.3502063106 -1.9449453334 0.6846732488 0 1.5672732473 0.6608852056 -0.675178325 0 5.6235723377 -0.3214491902 0.3646900303 0 6.1088453011 2.0844389045 0.6774164351 0 4.3041996641 3.7792615186 0.3536832042 0 -0.0354808891 4.0130547799 -1.8931103874 0 0.9081828198 2.0274323219 1.781408303 0 -2.4725558989 3.7367540534 -1.4181207879 0 -1.5105367429 1.7372978289 2.2539489099 0 -3.2032679255 2.5974460839 0.6608160055 Gaussian 16 17-Sep-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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.9033,-.1976,1.8638;-4.9083,.5748,-.7776;1.9207,-1.7209,-.7903;1.1459,-1.8088,1.3377;1.8954,3.2888,-.3703;4.9152,-2.6741,-1.9291;-1.3414,-3.1547,-.0588;-1.6427,-1.7017,.24;-.366,-2.0652,-.5171;-.9864,-4.0548,1.1092;-2.1051,-3.8667,-1.1607;-2.7036,-.9535,-.4584;.9355,-1.8585,.1514;-3.6955,-.2912,.1331;3.2497,-1.4759,-.2997;3.5583,.0137,-.1633;4.1667,-2.1499,-1.2277;2.5589,.9575,-.3663;4.8416,.4143,.2148;2.8385,2.3091,-.161;5.113,1.7687,.3892;4.1145,2.723,.21;.5611,3.0374,-.0871;-.3794,3.5192,-.9926;.1638,2.3973,1.0873;-1.7366,3.3621,-.7159;-1.1951,2.2386,1.3466;-2.1486,2.7219,.4513;-1.4698,-1.4155,1.271;-.3482,-1.873,-1.5828;-.3592,-4.8864,.773;-1.9028,-4.4757,1.533;-.4544,-3.5222,1.8961;-2.3092,-3.225,-2.0192;-3.0635,-4.2296,-.7777;-1.534,-4.7292,-1.5153;-2.6936,-.9344,-1.5419;3.3502,-1.9449,.6847;1.5673,.6609,-.6752;5.6236,-.3214,.3647;6.1088,2.0844,.6774;4.3042,3.7793,.3537;-.0355,4.0131,-1.8931;.9082,2.0274,1.7814;-2.4726,3.7368,-1.4181;-1.5105,1.7373,2.2539;-3.2033,2.5974,.6608; 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-beta CONF4 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 2878.0676526102 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 -0.0583428179 0.000000 2.929802 0.000000 6.578958 7.204566 0.000000 5.326033 6.841790 2.266403 0.000000 7.125358 7.336384 5.027327 5.428083 0.000000 9.913795 10.410708 3.342516 5.062415 6.863264 0.000000 4.359301 5.210488 3.637524 3.154054 7.217453 6.547769 0.000000 3.163685 4.108840 3.709373 2.998777 6.147794 6.975398 1.513676 0.000000 4.655026 5.260323 2.328487 2.406683 5.813867 5.500427 1.532423 1.528243 0.000000 4.894412 6.354150 4.184017 3.105375 8.026295 6.779799 1.516701 2.592931 2.643515 0.000000 5.083542 5.266097 4.576911 4.587577 8.235846 7.162195 1.518036 2.619714 2.585297 2.537564 0.000000 2.720854 2.701627 4.699220 4.333131 6.257476 7.947878 2.619204 1.474106 2.589168 3.876054 3.055747 0.000000 5.394859 6.398007 1.369750 1.205912 5.261922 4.564112 2.628369 2.584480 1.477663 3.071613 3.872910 3.799168 0.000000 1.745570 1.746557 5.868407 5.214726 6.657971 9.169230 3.711882 2.492968 3.828304 4.738824 4.121529 1.331347 4.889068 0.000000 7.581489 8.425366 1.437687 2.686596 4.953914 2.619977 4.894244 4.927203 3.669784 5.155531 5.927076 5.978222 2.388537 7.058774 0.000000 7.734897 8.507416 2.466559 3.375532 3.678866 3.490440 5.835762 5.491404 4.455013 6.231045 6.937293 6.343018 3.237771 7.266276 1.527373 0.000000 8.859669 9.485981 2.328141 3.977863 5.955969 1.151849 5.719710 6.008715 4.588844 5.970280 6.502889 7.016020 3.525289 8.192785 1.468511 2.486866 0.000000 6.933010 7.488304 2.785802 3.542911 2.423895 4.602430 5.675894 5.009162 4.208815 6.314135 6.756893 5.599450 3.291315 6.397347 2.530396 1.389501 3.603200 0.000000 8.919955 9.801605 3.755183 4.456573 4.157473 3.760325 7.144314 6.820837 5.814006 7.398500 8.274975 7.697650 4.519636 8.566591 2.524295 1.396533 3.018593 2.417325 0.000000 7.472274 7.962499 4.180820 4.697648 1.375866 5.680699 6.879982 6.027286 5.434173 7.532721 7.973599 6.438013 4.592121 7.038589 3.809789 2.405580 4.773337 1.395437 2.782731 0.000000 9.345297 10.159467 4.874438 5.425530 3.638736 5.015176 8.130168 7.596436 6.748361 8.463712 9.287690 8.320387 5.537600 9.049847 3.804546 2.408855 4.343481 2.784378 1.392289 2.401710 0.000000 8.691956 9.327496 5.055885 5.533664 2.362479 5.860451 8.024073 7.261148 6.597795 8.530298 9.164391 7.774993 5.576698 8.371887 4.317253 2.790869 5.080854 2.422679 2.420428 1.391844 1.392740 0.000000 5.848218 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6.021964 5.461222 7.391601 4.320624 6.407064 4.306741 6.397676 5.451510 2.403682 2.788699 1.392516 2.410226 0.000000 3.687442 3.706182 6.151336 5.671548 4.165427 9.202158 5.953593 4.457388 5.199247 6.906993 6.782981 3.826759 5.530048 3.401883 6.879457 6.346726 8.150908 5.093351 7.365027 5.041524 7.324224 6.267824 2.780667 2.418831 2.420176 1.393540 1.394365 0.000000 2.784976 4.470039 3.979674 2.646001 6.012398 7.252096 2.193032 1.083797 2.199577 2.688077 3.510641 2.173975 2.689896 2.740842 4.974384 5.420527 6.209191 4.954004 6.655658 5.872397 7.365544 7.031226 5.079091 5.537496 4.152101 5.181129 3.665192 4.272040 0.000000 5.227215 5.237826 2.408080 3.281121 5.757412 5.335262 2.225218 2.242226 1.082957 3.523371 2.690643 2.767195 2.157611 4.080525 3.840376 4.564567 4.537343 4.235825 5.949548 5.446666 6.853902 6.652299 5.213031 5.424473 5.062275 5.484988 5.118922 5.337736 3.100187 0.000000 5.977906 7.274931 4.202646 3.472223 8.557135 6.325700 2.157666 3.474784 3.102195 1.094570 2.797689 4.741318 3.351299 5.714580 5.079971 6.343096 5.654675 6.630546 7.446996 7.929263 8.624611 8.845037 8.023321 8.589078 7.309258 8.494254 7.196818 7.822527 3.678194 3.824985 0.000000 4.734230 6.315059 5.254126 4.055280 8.850771 7.856021 2.143405 3.071586 3.517871 1.093930 2.769088 4.124612 4.100599 4.762677 6.237437 7.270222 7.061909 7.282388 8.434264 8.448852 9.461679 9.475230 8.071052 8.521599 7.190794 8.155735 6.754059 7.282532 3.101760 4.347305 1.768966 0.000000 4.790488 6.616047 4.012727 2.410058 7.552951 6.647005 2.177878 2.732914 2.820297 1.088949 3.491002 4.147331 2.782739 4.904295 4.767429 5.731058 5.744185 5.853636 6.809524 7.005592 7.826901 7.919591 6.927625 7.611232 6.006382 7.473946 5.834170 6.629193 2.420777 3.851402 1.769622 1.771714 0.000000 5.175281 4.768179 4.654500 5.021236 7.926351 7.245948 2.187513 2.805174 2.716153 3.496533 1.091150 2.784085 4.136070 3.893752 6.075944 6.954235 6.612132 6.627454 8.328846 7.783176 9.264322 9.033961 7.154663 7.089584 6.883044 6.739126 6.513103 6.441583 3.847632 2.421561 3.789407 3.787900 4.342632 0.000000 4.892801 5.146445 5.579959 5.296698 9.015729 8.210070 2.153681 3.073280 3.468318 2.811714 1.094063 3.311202 4.741074 4.091428 6.904179 7.888724 7.536872 7.660695 9.221834 8.829998 10.207750 10.041860 8.150104 8.203342 7.603280 7.707025 7.059838 7.118308 3.828347 3.684389 3.185847 2.597594 3.802288 1.766248 0.000000 6.129143 6.329509 4.637870 4.883686 8.795414 6.781336 2.153536 3.501238 3.075229 2.764562 1.093540 4.091482 4.137272 5.204294 5.911394 7.089020 6.263667 7.099948 8.372392 8.395814 9.488564 9.508794 8.169978 8.345164 7.774474 8.133161 7.540219 7.730646 4.329883 3.093276 2.577045 3.081032 3.776219 1.765646 1.770050 0.000000 3.688489 2.786918 4.740802 4.878434 6.345660 7.814757 2.993001 2.206504 2.783353 4.436233 3.014953 1.083779 4.109968 2.055076 6.095820 6.471952 6.974299 5.705255 7.853962 6.559850 8.484120 7.924451 5.337140 5.048974 5.116444 4.478609 4.544990 4.199779 3.105094 2.526580 5.140736 4.756225 4.850869 2.371139 3.402831 3.968081 0.000000 7.553555 8.757343 2.066258 2.303031 5.533644 3.132465 4.901717 5.018551 3.907529 4.841226 6.071123 6.240019 2.474403 7.258180 1.095050 2.144467 2.089509 3.186645 2.830399 4.367357 4.121445 4.753860 5.761792 6.824925 5.400958 7.483455 6.212912 7.216013 4.884365 4.338745 4.734954 5.892251 4.292996 6.401467 6.963790 6.037152 6.519739 0.000000 6.091802 6.476989 2.410613 3.213805 2.665800 4.889035 4.837192 4.089395 3.345768 5.651775 5.849839 4.570955 2.725706 5.408963 2.745414 2.155232 3.868223 1.080100 3.402056 2.144051 3.864285 3.394760 2.646887 3.472759 2.844497 4.267777 3.769284 4.395968 4.162086 3.303521 6.048241 6.580432 5.310023 5.650979 6.735856 6.275047 4.631574 3.437790 0.000000 9.644849 10.631520 4.123602 4.817509 5.241472 3.361236 7.531040 7.397234 6.300240 7.627798 8.638720 8.391576 4.938209 9.322015 2.722078 2.157885 2.828693 3.400347 1.084141 3.866865 2.151770 3.401431 6.092155 7.254505 6.141887 8.301124 7.349326 8.347244 7.234287 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9.230099 8.986761 7.004678 2.498258 4.958645 0.000000 3.101815 4.699639 5.744551 4.524462 4.571021 8.845767 5.413722 3.987460 4.842349 5.927332 6.589181 4.002589 4.830490 3.658810 6.285334 5.874267 7.711291 4.902449 6.801285 5.007323 6.881138 6.065547 3.385599 3.872272 2.144790 3.392795 1.083580 2.150848 3.302717 5.394942 6.884245 6.266950 5.376415 6.597124 6.870712 7.484840 4.790240 6.296695 4.383077 7.661805 7.788514 6.449169 4.955094 2.481467 4.290385 0.000000 3.122419 3.011182 6.856280 6.228025 5.247643 10.020260 6.088606 4.592920 5.583776 7.026218 6.805024 3.756570 6.102808 2.977451 7.691238 7.285168 8.967779 6.078389 8.347715 6.104235 8.361909 7.332758 3.863086 3.399664 3.399875 2.151990 2.152130 1.082420 4.413691 5.759311 8.006869 7.244381 6.821460 6.471663 6.978355 7.823107 4.193534 7.973827 5.319136 9.301653 9.326248 7.606122 4.308290 4.299380 2.480714 2.478561 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:4.0588,-.236,1.5679;4.8074,-.9565,-1.1715;-1.7792,1.903,-.5828;-.8544,1.8183,1.4846;-2.1631,-3.1058,-.3873;-4.7504,3.1606,-1.456;1.6385,3.0188,-.0294;1.8315,1.5325,.182;.5422,2.0397,-.4628;1.4452,3.8857,1.2;2.3835,3.7186,-1.1518;2.7721,.7339,-.6245;-.723,1.9097,.2894;3.7408,-.0384,-.137;-3.0874,1.7462,-.0075;-3.5149,.2829,.0853;-4.004,2.5408,-.8352;-2.6183,-.7301,-.2318;-4.7991,-.027,.5383;-3.0002,-2.0621,-.0665;-5.1752,-1.3608,.6721;-4.2788,-2.3854,.3783;-.7956,-2.9821,-.1917;.0343,-3.4951,-1.184;-.2635,-2.4375,.9775;1.416,-3.4668,-1.0008;1.1187,-2.4069,1.1433;1.9621,-2.923,.1602;1.7061,1.2104,1.2092;.4341,1.9034,-1.5317;.8714,4.783,.9476;2.4221,4.2062,1.5737;.9244,3.3609,1.9994;2.4709,3.106,-2.0505;3.3942,3.9799,-.8244;1.8669,4.6428,-1.4253;2.6856,.7701,-1.7042;-3.0782,2.172,1.0014;-1.6283,-.5028,-.5991;-5.5015,.7635,.7774;-6.1725,-1.6057,1.0183;-4.5497,-3.4278,.4888;-.4129,-3.9124,-2.0779;-.9229,-2.0417,1.7399;2.066,-3.8662,-1.7709;1.5388,-1.9801,2.0464;3.0356,-2.8983,.2972; 0.2052213 0.1160756 0.0830188 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= 1.04D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.34D-07 NBFU= 1274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1410 1410 1410 1410 1410 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.95152503635 -2051.03625741115 -0.084732374798 -2051.03578262809 0.000474783064 -2051.03684350682 -0.001060878734 -2051.03688098798 -0.000037481157 -2051.03688861403 -0.000007626050 -2051.03689105410 -0.000002440069 -2051.03689125736 -0.000000203257 -2051.03689128150 -0.000000024140 -2051.03689128340 -0.000000001904 -2051.03689128277 0.000000000633 -2051.03689128309 -0.000000000322 -2051.03689128321 -0.000000000118 -2051.03689128 13 2.043659623221e+03 -1.057458024963e+04 3.601874425338e+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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4.41973 4.43837 4.44245 4.45025 4.46255 4.46730 4.47348 4.48377 4.48868 4.49584 4.50305 4.51024 4.51638 4.52353 4.52942 4.53157 4.54111 4.54614 4.55415 4.55922 4.56389 4.57121 4.57465 4.58279 4.59238 4.60780 4.61286 4.62788 4.63226 4.65421 4.65503 4.67204 4.69083 4.70718 4.71124 4.71820 4.74171 4.75914 4.76565 4.77830 4.78905 4.80449 4.80749 4.82035 4.83826 4.84831 4.86744 4.87941 4.89477 4.91022 4.95828 4.97832 4.98693 5.01262 5.01381 5.07966 5.09479 5.11894 5.15746 5.16193 5.16774 5.18667 5.19783 5.20357 5.21866 5.22224 5.24200 5.25834 5.27622 5.29354 5.29934 5.31159 5.32506 5.33637 5.35524 5.36992 5.38137 5.40474 5.42366 5.47481 5.48332 5.49426 5.52061 5.53016 5.54769 5.55819 5.56020 5.60200 5.62218 5.63384 5.64039 5.68293 5.69080 5.71469 5.73000 5.74826 5.76615 5.77701 5.78579 5.80649 5.81845 5.83200 5.84291 5.84719 5.88564 5.89362 5.90443 5.93578 5.93784 5.94350 5.95551 5.96934 5.97849 5.99151 6.00153 6.01358 6.03297 6.10977 6.15275 6.20048 6.21268 6.26420 6.36401 6.48166 6.50830 6.61728 6.64606 6.68667 6.77374 6.86408 6.93458 7.02795 7.04971 7.07823 7.09120 7.10378 7.10728 7.12954 7.14498 7.16200 7.17073 7.17849 7.18315 7.19268 7.20083 7.21220 7.22067 7.22499 7.24124 7.25351 7.26771 7.28004 7.28269 7.30523 7.30945 7.31499 7.32520 7.32943 7.33578 7.33755 7.35656 7.35968 7.37203 7.38477 7.41150 7.42938 7.43772 7.44378 7.44904 7.45980 7.46941 7.47303 7.48399 7.48967 7.49582 7.51345 7.53149 7.54669 7.56453 7.57065 7.59385 7.61518 7.61846 7.63314 7.64796 7.64937 7.66816 7.67941 7.69059 7.69673 7.71465 7.73558 7.77064 7.80560 7.82248 7.86428 7.86554 7.88992 7.90249 7.90750 7.94030 7.94437 7.94886 7.96317 7.96516 7.97129 7.97641 8.00403 8.00901 8.02286 8.03021 8.05705 8.08018 8.10381 8.10691 8.12352 8.15378 8.19354 8.20826 8.24786 8.26250 8.27518 8.28297 8.29405 8.30870 8.33250 8.34610 8.39950 8.44752 8.45692 8.48471 8.52439 8.58234 8.59061 8.62225 8.68211 8.71808 8.72577 8.87553 9.01939 9.37716 9.39517 10.06221 10.07912 10.20439 10.21041 10.89162 10.90681 11.17669 14.42605 14.43593 14.46429 14.47402 14.48203 14.48851 14.59227 14.62513 14.69334 14.81397 14.95272 15.08002 15.10021 15.11469 15.21398 23.97934 24.05855 24.07383 24.31548 24.42813 24.56305 24.60229 24.65495 24.73099 24.96411 24.97007 24.97473 24.98824 25.16136 25.24635 25.37723 25.38797 25.40571 25.41301 25.70448 25.79822 25.80868 26.19119 26.24651 26.61885 26.72388 27.90927 28.42084 37.01625 50.24267 50.29156 50.51452 216.07970 216.11321 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 -0.922751 -0.772288 -0.500297 -0.679557 -0.781068 -1.099697 0.429669 0.249007 0.160320 -0.512236 -0.427868 0.218186 -0.067706 0.906996 1.128081 0.343630 0.691204 -0.502927 -0.277252 0.252297 -0.110648 -0.231532 0.389612 -0.263143 -0.214757 -0.229941 0.387083 -0.414980 0.148765 0.126539 0.146486 0.142814 0.177667 0.146263 0.150193 0.146845 0.157225 0.202061 0.194334 0.145647 0.135951 0.146742 0.145591 0.152314 0.133912 0.133034 0.120180 -0.00000 2.4353 -0.0518 0.6567 2.5229 -188.1498 -181.1043 -179.6396 18.0845 -14.8198 5.6710 -5.1852 1.8603 3.3249 18.0845 -14.8198 5.6710 31.1933 13.8877 1.5775 76.3356 -80.9296 73.2156 44.6562 -19.2397 9.7284 -26.4804 -10451.1341 -5930.0583 -1118.3695 487.1862 -419.3086 245.4793 153.7240 -4.8443 41.5298 -2842.4461 -1968.1474 -1171.5276 166.2256 -163.1068 43.2818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES21 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Cypermethrin-beta CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0368913 RMSD=2.892e-09 Dipole=-0.9349583,-0.0749103,0.3247034 Quadrupole=-4.3753123,3.9707449,0.4045673,12.0039325,12.3806852,-4.0601358 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.9032586609 -0.1976199179 1.863778212 0 -4.9083346862 0.5748417745 -0.7775976389 0 1.9206594974 -1.7209024988 -0.7903262401 0 1.1459097263 -1.8087694966 1.3377302718 0 1.8954246157 3.2887821912 -0.3702756003 0 4.9151849979 -2.6740745855 -1.9290505546 0 -1.3413564202 -3.1546510617 -0.0587540599 0 -1.6426861345 -1.7016751195 0.2400370684 0 -0.3659662126 -2.0652434461 -0.5171488254 0 -0.9863661077 -4.0547734403 1.1092115511 0 -2.1050968585 -3.8666560388 -1.16065314 0 -2.7035856157 -0.9535457534 -0.4583777601 0 0.9355080706 -1.8584771572 0.1513561871 0 -3.6955178056 -0.291232837 0.133143783 0 3.2496567838 -1.4759152108 -0.2997227989 0 3.5583008568 0.0137152368 -0.1633140332 0 4.1667350951 -2.1499194631 -1.2277369787 0 2.5588706322 0.9574539461 -0.3663139397 0 4.8415759238 0.4143429881 0.2148478661 0 2.8385120621 2.309083543 -0.1610288566 0 5.1130406765 1.7687348367 0.3892001746 0 4.1145415346 2.7229934603 0.2099931587 0 0.5611138772 3.0373880181 -0.0870569806 0 -0.3793573901 3.5191994311 -0.9925497158 0 0.1638090944 2.3973023191 1.0872935093 0 -1.7366262455 3.362090732 -0.7158978596 0 -1.1951225923 2.2386122928 1.3465663887 0 -2.1486361985 2.7218640224 0.4512826492 0 -1.4698494564 -1.4154870132 1.2709783029 0 -0.348212004 -1.8729795786 -1.5827544542 0 -0.3591864455 -4.886441486 0.7729703702 0 -1.9028179838 -4.4756790856 1.5330472419 0 -0.4543517144 -3.5221907614 1.8960578444 0 -2.3092286125 -3.2249615371 -2.0192372887 0 -3.0635394717 -4.2295968794 -0.7777234819 0 -1.5340009723 -4.7291506464 -1.5153105073 0 -2.6936303396 -0.9343888682 -1.5419412773 0 3.3502063106 -1.9449453334 0.6846732488 0 1.5672732473 0.6608852056 -0.675178325 0 5.6235723377 -0.3214491902 0.3646900303 0 6.1088453011 2.0844389045 0.6774164351 0 4.3041996641 3.7792615186 0.3536832042 0 -0.0354808891 4.0130547799 -1.8931103874 0 0.9081828198 2.0274323219 1.781408303 0 -2.4725558989 3.7367540534 -1.4181207879 0 -1.5105367429 1.7372978289 2.2539489099 0 -3.2032679255 2.5974460839 0.6608160055