Gaussian 16 GINC-BELVIS10 ALCAMI Optimization Tralomethrin CONF29 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 161 161 878 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H19Br4NO3)] C1[X(C22H19Br4NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 645.8563000000003 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0578,.8609,-.7531;.7456,1.1088,1.8345;1.0532,-1.9795,2.3178;3.5661,-.1349,2.4683;-1.8174,-1.7661,-.7216;-1.3166,-3.9343,-.5313;-3.909,2.7221,-1.5039;-4.2295,-3.1801,-2.6433;.9576,-1.5937,-2.1182;.9145,-.9726,-.7576;.441,-2.3941,-.9365;2.1476,-.6815,.0443;2.2634,-2.0826,-2.7024;.0261,-1.0396,-3.1692;-.9644,-2.8047,-.7151;1.8959,-.4148,1.5369;-3.1937,-2.0383,-.5286;-3.8882,-.724,-.2702;-3.7556,-2.6914,-1.7182;-3.565,.3821,-1.0452;-4.8453,-.6304,.726;-4.184,1.5972,-.7954;-5.4841,.5833,.9437;-5.1535,1.699,.1976;-2.709,2.8276,-2.1568;-2.7242,3.0684,-3.5206;-1.5076,2.735,-1.4652;-1.5225,3.2207,-4.1983;-.3143,2.8796,-2.1539;-.3169,3.1207,-3.5216;.1312,-.2309,-.6409;1.1176,-3.1777,-.6145;2.862,-1.5067,-.0129;2.7964,-1.2687,-3.1939;2.9328,-2.5189,-1.9611;2.0684,-2.854,-3.4484;-.8799,-.605,-2.7554;.5328,-.2487,-3.7236;-.2632,-1.8152,-3.8795;-3.3387,-2.7146,.3197;-2.8327,.2992,-1.837;-5.0943,-1.4924,1.3315;-6.2353,.6641,1.7175;-5.6353,2.6509,.3767;-3.6698,3.1387,-4.0418;-1.5044,2.5506,-.3983;-1.5336,3.4111,-5.2633;.6209,2.8028,-1.6154;.6176,3.2355,-4.054; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491421/Gau-3501894.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491421/" 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 Tralomethrin CONF29 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 48 49 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 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 -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 R50 R51 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 1.9604 1.9321 1.9412 1.9327 1.344 1.4162 1.1975 1.3575 1.3702 1.1486 1.4963 1.5178 1.5118 1.5098 1.509 1.4994 1.0849 1.4807 1.0842 1.5369 1.093 1.0901 1.09 1.0906 1.0867 1.0907 1.0908 1.5088 1.4688 1.0946 1.3888 1.3847 1.3863 1.0817 1.3886 1.0824 1.3915 1.3823 1.0815 1.0819 1.3849 1.3894 1.388 1.082 1.3853 1.0827 1.3862 1.0819 1.3888 1.0819 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 117.8843 119.3388 120.7026 117.5715 115.1078 121.7035 112.492 122.8993 113.7256 120.2872 115.479 113.7978 125.8497 113.5752 122.7714 116.7319 110.3318 108.4843 109.5433 105.6188 114.7305 111.285 106.7884 110.8016 113.3946 109.7944 107.7734 107.8887 106.97 113.3308 109.476 110.8522 106.9114 108.1324 107.9283 122.886 112.7923 124.315 108.372 109.0291 112.5774 107.3372 108.7776 110.5866 107.6554 110.2967 110.6764 110.486 110.1526 107.5917 119.4125 120.0182 120.5678 119.5781 120.3279 120.0937 119.3261 120.5045 120.1693 122.8027 116.9341 120.2497 120.7191 119.7999 119.4704 119.5224 119.5256 120.9518 118.2345 120.9948 120.7444 119.3669 119.6839 120.9488 119.3714 120.2902 120.3384 120.4465 119.4096 120.1422 120.4021 119.325 120.2729 119.6651 120.2286 120.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 19 19 17 17 13 13 -1 -2 181.7045 estimate D2E/DX2|estimate D2E/DX2 178.7845 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 49 -1.3412 179.5623 167.6009 -71.7814 47.1658 -22.9328 158.4066 123.5048 -58.3488 5.8373 149.862 -138.4529 5.5718 -137.2949 4.2411 4.5208 146.0568 -85.2024 36.1392 155.7227 -153.9553 -32.6136 86.9699 60.7424 -177.916 -58.3324 -27.8569 91.3886 -149.6577 42.335 161.5805 -79.4659 -174.9563 -55.7107 63.2429 131.5287 -10.3679 -11.2165 -153.1131 73.2986 -163.8608 -42.4801 145.9715 -91.1879 30.1928 -70.703 52.1376 173.5183 -55.6105 125.3081 17.8308 -161.2506 161.8335 -17.248 61.9093 -177.9648 -60.3244 -60.3597 59.7663 177.4067 175.8322 -64.0419 53.5985 43.2874 -137.1661 -77.2111 102.3354 164.0521 -16.4014 -178.8789 0.9133 1.5771 -178.6307 -179.4317 0.6459 0.1095 -179.8128 179.385 -1.9973 -0.4077 178.21 -1.3987 179.792 178.524 -0.2854 179.4275 -0.7638 0.7308 -179.4605 0.9809 -178.825 179.7942 -0.0117 178.0227 -1.7613 -0.1286 -179.9126 -178.4103 1.6492 -0.3103 179.7492 0.6064 -179.864 -179.6124 -0.0829 0.2772 -179.7153 -179.7823 0.2252 -0.6399 179.7207 179.834 0.1946 0.1938 179.8337 -179.8138 -0.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 916 A 878 A 1464 916 5911.2638860468 49 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= 878 RedAO= T EigKep= 1.18D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 6.81D-07 NBFU= 876 Berny optimization. local minimum Step number 19 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00329 0.00584 0.00685 0.00882 0.01148 0.01659 0.01791 0.02013 0.02069 0.02118 0.02175 0.02242 0.02245 0.02246 0.02253 0.02255 0.02259 0.02260 0.02263 0.02265 0.02271 0.02271 0.02274 0.02277 0.02297 0.02310 0.02355 0.02463 0.03104 0.03443 0.04368 0.04535 0.04734 0.05319 0.05511 0.05581 0.05843 0.05864 0.05895 0.06049 0.06938 0.07981 0.08805 0.09208 0.09414 0.09475 0.09938 0.10013 0.10868 0.12643 0.13511 0.14163 0.15600 0.15813 0.15957 0.15993 0.15997 0.16000 0.16000 0.16000 0.16001 0.16014 0.16019 0.16036 0.16062 0.16076 0.16163 0.16178 0.16710 0.16974 0.18016 0.18098 0.18868 0.19806 0.20382 0.22000 0.22017 0.22135 0.23195 0.23492 0.23513 0.23650 0.24214 0.24602 0.24782 0.24995 0.25264 0.25822 0.26497 0.26908 0.28770 0.30095 0.31091 0.31367 0.31447 0.31933 0.32918 0.33915 0.34260 0.34447 0.34594 0.34734 0.34764 0.34832 0.34871 0.35017 0.35448 0.35500 0.35584 0.35700 0.35714 0.35758 0.35767 0.35772 0.35803 0.35816 0.35932 0.36222 0.36747 0.39546 0.40366 0.43196 0.43335 0.43547 0.44629 0.45982 0.47268 0.47449 0.47748 0.47939 0.47997 0.48147 0.48641 0.50009 0.51376 0.52319 0.58145 1.06246 1.35869 3.69841 -2.25451199e-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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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2.07015 2.10902 2.10402 2.08858 2.09853 2.09575 2.08028 2.10285 2.10005 2.13441 2.04719 2.10132 2.10805 2.08975 2.08520 2.08334 2.07724 2.12255 2.06752 2.10125 2.11406 2.07849 2.08070 2.12397 2.08359 2.08546 2.11392 2.10119 2.08498 2.09699 2.09722 2.08617 2.09977 2.09169 2.09784 2.09365 3.14764 3.11679 -0.05653 3.09786 2.79384 -1.37613 0.68528 -0.41094 2.75552 2.11877 -1.05130 0.08664 2.62732 -2.43527 0.10542 -2.41016 0.08040 0.07111 2.56167 -1.50279 0.60640 2.70114 -2.70576 -0.59658 1.49817 1.04275 -3.13125 -1.03650 -0.56302 1.52773 -2.67527 0.65769 2.74843 -1.45457 -3.13070 -1.03995 1.04023 2.28115 -0.17911 -0.17879 -2.63905 1.21438 -2.88848 -0.76358 2.48612 -1.61673 0.50817 -1.32945 0.85088 2.97577 -0.90474 2.24991 0.36698 -2.76157 2.86553 -0.26302 1.11200 -3.08460 -1.03894 -1.03859 1.04800 3.09365 3.06586 -1.13073 0.91492 0.74160 -2.40050 -1.34420 1.79689 2.83035 -0.31175 -3.11125 0.00268 0.03084 -3.13841 -3.13952 0.00583 0.00156 -3.13628 3.12494 -0.04227 0.01096 3.12694 -0.02300 3.13955 3.11484 -0.00580 3.13834 -0.01473 0.02112 -3.13195 0.01176 -3.11805 3.13245 0.00264 3.11902 -0.02956 0.00611 3.14072 -3.12782 0.03572 -0.01547 -3.13512 0.00750 3.14010 -3.12693 0.00568 0.01123 -3.12464 3.13051 -0.00536 -0.01160 3.13116 3.13904 -0.00139 0.00213 -3.14063 3.13795 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.001646 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.127255e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 2.0068 1.9756 1.9907 1.9754 1.3638 1.4442 1.205 1.3754 1.3907 1.1522 1.5062 1.5329 1.519 1.5176 1.5239 1.5031 1.083 1.482 1.0826 1.5466 1.0878 1.0924 1.0918 1.0933 1.0875 1.0933 1.0936 1.5155 1.4741 1.0923 1.3937 1.3923 1.3907 1.0803 1.3968 1.0839 1.3964 1.3902 1.0837 1.0829 1.3892 1.3939 1.3959 1.083 1.3911 1.0828 1.3938 1.084 1.396 1.0828 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 117.4224 117.9996 120.6267 117.1557 115.2604 121.1362 113.0018 123.48 114.2314 119.9358 114.8507 113.6351 125.7585 114.4314 122.3102 116.7189 110.2445 108.0594 111.2838 103.3849 114.9201 112.1948 106.4192 110.2573 113.0615 109.5976 107.875 108.3086 107.5952 112.3717 109.3367 110.5484 107.909 108.2201 108.3389 123.02 112.3134 124.6622 108.4757 109.4585 112.6707 107.3011 107.6413 111.1006 107.2786 109.1395 109.4543 111.6095 111.2383 108.0907 118.6117 120.837 120.5513 119.6666 120.2371 120.0772 119.1911 120.4848 120.3238 122.2925 117.2951 120.3969 120.7826 119.7337 119.4729 119.366 119.0175 121.6131 118.4601 120.3925 121.1267 119.0887 119.2147 121.6953 119.3809 119.4879 121.1189 120.3893 119.4602 120.1485 120.162 119.5292 120.308 119.8451 120.1977 119.9572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 19 17 13 -1 180.3458 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 -3.2311 177.5028 160.0829 -78.8392 39.2717 -23.541 157.8842 121.3931 -60.2386 4.9637 150.5296 -139.5294 6.0365 -138.0987 4.6025 4.0721 146.7733 -86.1182 34.7272 154.749 -155.043 -34.1976 85.8241 59.7281 -179.4265 -59.4048 -32.283 87.5088 -153.3055 37.656 157.4478 -83.3665 -179.3983 -59.6066 59.5792 130.6951 -10.2641 -10.25 -151.2093 69.5703 -165.5059 -43.7582 142.4377 -92.6385 29.1092 -76.1765 48.7473 170.495 -51.8353 128.9128 21.0282 -158.2237 164.1826 -15.0693 63.7097 -176.7377 -59.5304 -59.5095 60.0432 177.2504 175.6594 -64.788 52.4193 42.4879 -137.542 -77.0196 102.9506 162.1643 -17.8656 -178.2614 0.1496 1.7683 -179.8207 -179.8818 0.3346 0.0878 -179.6958 179.0463 -2.4221 0.6327 179.1643 -1.3169 179.8852 178.467 -0.3308 179.8131 -0.845 1.2099 -179.4482 0.6737 -178.6505 179.4746 0.1504 178.7068 -1.6946 0.3511 179.9496 -179.2111 2.0466 -0.887 -179.6293 0.429 179.9146 -179.1592 0.3264 0.6437 -179.0287 179.3649 -0.3075 -0.6645 179.4024 179.8535 -0.0797 0.1217 -179.945 179.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0741070197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 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8.024778 6.250705 4.676160 6.793205 2.506813 1.384660 3.377804 2.408702 0.000000 7.279303 5.608592 7.064910 8.585810 4.113203 6.236133 1.357519 5.122434 6.194178 5.709606 6.110740 6.781348 7.664644 5.505687 5.454309 6.815631 3.777386 2.398187 4.407632 1.386336 2.777485 0.000000 8.713206 6.314956 7.154806 9.205727 4.662321 6.320722 3.611917 5.348214 7.457166 6.801184 6.892475 7.787845 8.967952 7.064815 5.887089 7.470720 3.779668 2.393560 4.560339 2.771101 1.388647 2.396400 0.000000 8.308501 6.150333 7.519862 9.195066 4.897065 6.854673 2.343173 5.721023 7.317764 6.698438 7.024059 7.680826 8.815910 6.757445 6.218108 7.480281 4.281960 2.773169 4.989986 2.408706 2.408368 1.391509 1.382310 0.000000 6.252633 5.551549 7.568676 8.339395 4.894667 7.092613 1.370166 6.216210 5.744045 5.434067 6.219196 6.383228 7.009514 4.843673 6.070064 6.735120 5.153945 4.190932 5.634490 2.819353 4.983238 2.354344 4.727706 3.576645 0.000000 6.779696 6.675085 8.592839 9.257201 5.659518 7.743123 2.364506 6.486902 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3.398138 2.152984 5.793233 8.265033 8.070180 6.409213 7.833119 7.310214 4.731530 4.242115 5.510444 8.352825 4.726310 8.920953 8.884757 7.076437 2.498158 4.955169 0.000000 3.018964 3.237742 5.770257 5.336815 5.155541 6.971700 4.555264 7.741359 4.409905 3.668795 5.103387 3.801113 5.251763 4.345039 5.776345 4.171867 6.210374 5.861101 6.996833 4.869431 6.845469 5.031190 6.969340 6.154803 3.384687 3.877434 2.142938 3.397687 1.082787 2.155668 3.031215 5.897916 4.802081 4.912647 5.676379 6.172891 4.131470 3.897052 5.409429 6.978375 4.271861 7.701691 7.902036 6.568201 4.960109 2.484373 4.296394 0.000000 4.210940 5.672387 7.801545 7.363665 6.293401 8.083083 5.250562 8.044380 4.996371 4.996485 6.192930 5.407471 5.508901 4.363477 6.901345 6.259077 7.282984 7.032539 7.617208 5.851930 8.185176 6.035858 8.314044 7.347124 3.860128 3.402787 3.396448 2.153278 2.152747 1.083748 4.561070 7.024395 6.197578 4.840320 6.232330 6.181072 4.387233 3.442309 5.165292 8.232342 4.987893 9.111486 9.321365 7.717904 4.311008 4.300400 2.483319 2.483617 0.000000 C22H19Br4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5183,1.9928,1.0733;-1.2397,.4919,-1.9488;-2.0723,-2.3679,-.7294;-4.2957,-.1056,-1.1069;1.7196,-1.659,.9554;.8829,-3.5201,1.9248;4.1937,1.8843,-1.554;4.5392,-2.476,2.6475;-.3027,-.1464,2.7462;-.7129,-.2087,1.2982;-.3792,-1.5013,2.0332;-2.1164,.0427,.8225;-1.3387,.0723,3.8353;1.0336,.5007,3.0602;.7771,-2.3495,1.659;-2.4029,-.4074,-.6292;2.9216,-2.367,.5816;3.5548,-1.6047,-.5651;3.8214,-2.4406,1.7469;3.5981,-.2133,-.4983;4.0836,-2.2773,-1.6634;4.1412,.51,-1.5547;4.6614,-1.5405,-2.7;4.6878,-.1512,-2.6565;3.2852,2.572,-.7568;3.7773,3.4259,.2223;1.9144,2.4284,-.965;2.8771,4.1434,1.0119;1.0246,3.1389,-.1659;1.5036,3.9972,.8254;.0476,.1305,.6058;-1.2151,-2.1195,2.3349;-2.857,-.4496,1.4489;-1.5174,1.1405,3.9783;-2.2975,-.4012,3.6149;-.9734,-.344,4.7779;1.7641,.3467,2.2695;.894,1.578,3.1838;1.4459,.0983,3.9898;2.666,-3.3868,.2854;3.1888,.3032,.3577;4.045,-3.3592,-1.7166;5.0774,-2.0551,-3.5582;5.1129,.434,-3.4625;4.8482,3.5131,.358;1.5598,1.7508,-1.7315;3.2545,4.8104,1.7786;-.0409,3.0171,-.315;.8074,4.5485,1.4466; 0.1228023 0.0719056 0.0649145 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= 894 894 894 894 894 MxSgAt= 49 MxSgA2= 49. 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= 878 RedAO= T EigKep= 1.15D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 7.73D-07 NBFU= 876 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= 895 895 895 895 895 MxSgAt= 49 MxSgA2= 49. 1 -7.06131654e-01 9.61387507e-01 -5.55363486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 35 35 35 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 0.006702573 0.007679829 -0.010349188 -0.012175701 0.013827167 0.002002408 -0.007436770 -0.014787640 0.005479359 0.015977442 0.001592403 0.009157482 0.005784705 0.014510645 -0.001807914 -0.004028463 -0.014520487 0.002903586 -0.008414718 0.009230742 -0.000601066 -0.003226230 -0.003132404 -0.007323639 0.001555276 0.000991211 -0.006234811 -0.000345963 0.007071823 0.001638828 -0.001247911 -0.007566235 0.003059082 -0.001820407 -0.007719192 0.000749992 0.003775418 -0.001648694 -0.001419413 -0.003265237 0.002117983 -0.002471882 0.011130340 0.001170706 -0.001111461 0.001057965 -0.001405307 -0.004358738 -0.011523412 -0.003175600 0.002031129 0.000897304 -0.000749742 0.000586490 0.000980472 -0.000087911 0.003142953 0.003268876 -0.001112220 -0.005020067 -0.001781288 -0.004264149 0.003647625 -0.001310268 -0.004698473 0.004732836 -0.003623593 0.000627087 0.003821644 -0.003326319 0.004075591 0.001276004 0.006125541 -0.000383113 -0.004002466 -0.004273691 0.001070457 -0.003114527 0.001181040 0.000134962 0.005504559 0.000103603 0.000684222 -0.005328184 0.004885976 -0.000730099 0.002817526 0.004767254 0.000616851 -0.002123394 0.000524543 -0.001408221 0.001198229 -0.001560443 0.000396990 0.000655699 -0.000920044 0.003214833 0.000381415 0.000537520 0.001845584 -0.000474212 0.000653704 -0.000174498 0.001307087 -0.000839655 -0.001329178 -0.001418605 -0.001175345 -0.000716872 0.002155601 0.001280460 0.001291858 -0.000862510 -0.000454300 -0.001673683 -0.001153777 0.002104660 -0.000249626 -0.000765997 -0.000018851 0.000083008 0.001049576 -0.000121830 -0.001056281 0.000596489 -0.001072852 0.000101647 0.001182290 0.000461121 0.001275079 -0.000799745 -0.001379053 -0.000340617 0.000738247 -0.001200119 -0.000572401 0.000499260 -0.000005123 0.000308738 -0.001555053 0.001420712 -0.000492526 0.000719911 0.001371081 0.000075752 -0.000738657 0.015977442 0.004468768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -11427.0979334149 -11427.0979351116 -0.000001696684 -11427.0979350683 0.000000043350 -11427.0979351402 -0.000000071952 -11427.0979351408 -0.000000000538 -11427.0979351417 -0.000000000931 -11427.0979351426 -0.000000000917 -11427.0979351425 0.000000000058 -11427.0979351437 -0.000000001197 -11427.0979351437 0.000000000025 -11427.0979351423 0.000000001397 -11427.0979351424 -0.000000000127 -11427.0979351 12 1.141001984486e+04 -3.904609482619e+04 1.030581898593e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413882666 LenY= 1413042694 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) PT432964.500S 2024-09-22T00:22:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Br Br Br Br 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 -0.041299 0.004485 0.042184 0.099472 0.198744 -0.150306 0.047972 -0.223050 0.330851 -0.272894 -0.571467 -0.138678 -0.252261 -0.324221 -0.371667 -0.239714 0.528491 0.961572 -0.567147 0.707930 -0.550935 -0.905990 -0.122906 -0.499497 -0.600164 -0.083045 0.023377 -0.038104 0.304025 -0.255749 0.224084 0.192422 0.214200 0.175964 0.127503 0.165717 0.135983 0.158085 0.159625 0.184639 0.160807 0.112902 0.134037 0.133640 0.131580 0.141256 0.130678 0.150574 0.126298 -0.00000 -482.86097 -482.86049 -482.85837 -482.84344 -62.51378 -62.51331 -62.51115 -62.49636 -56.33453 -56.33408 -56.33195 -56.33002 -56.32998 -56.32956 -56.32947 -56.32739 -56.32729 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1.20187 1.20309 1.23228 1.24833 1.25812 1.26965 1.28505 1.29612 1.30182 1.31521 1.31841 1.32181 1.33282 1.34590 1.35327 1.37023 1.37641 1.39257 1.39602 1.40025 1.41008 1.42030 1.44232 1.44656 1.45639 1.46109 1.47814 1.48179 1.49174 1.50100 1.51004 1.51630 1.51871 1.52363 1.52811 1.53744 1.53816 1.54217 1.54916 1.55810 1.56165 1.56332 1.56561 1.57809 1.58461 1.58742 1.60087 1.60438 1.60945 1.61075 1.61539 1.62462 1.63777 1.64089 1.64791 1.65386 1.66450 1.66517 1.66946 1.67337 1.67784 1.68048 1.68736 1.69392 1.70371 1.71242 1.71691 1.72669 1.72931 1.73358 1.74165 1.74712 1.75025 1.75223 1.76709 1.77954 1.78162 1.80400 1.80800 1.81057 1.81794 1.82322 1.83432 1.84471 1.84705 1.86284 1.86675 1.88309 1.89281 1.90151 1.90880 1.91209 1.91891 1.92413 1.93058 1.93340 1.94167 1.94928 1.95926 1.96303 1.96623 1.97163 1.98042 1.98347 1.98537 1.99544 2.00236 2.00786 2.01332 2.01966 2.02732 2.02874 2.03714 2.04376 2.05128 2.05582 2.05907 2.07225 2.07742 2.08256 2.08938 2.09496 2.09747 2.10615 2.11273 2.11593 2.12010 2.12051 2.13080 2.13520 2.16745 2.17040 2.18840 2.20025 2.20753 2.21602 2.21889 2.22970 2.24646 2.25649 2.26132 2.27641 2.29074 2.29605 2.32378 2.32889 2.33369 2.34069 2.34488 2.36774 2.38918 2.40096 2.40466 2.40945 2.41552 2.43099 2.45897 2.46128 2.47782 2.48425 2.49159 2.50368 2.50665 2.53163 2.54198 2.55485 2.56287 2.57721 2.61028 2.61429 2.61907 2.62905 2.63926 2.64732 2.64880 2.65829 2.66888 2.67921 2.69307 2.69792 2.70768 2.71350 2.72466 2.73310 2.73998 2.74574 2.75480 2.75929 2.76464 2.76877 2.77528 2.78215 2.78560 2.79361 2.79854 2.80790 2.81876 2.82276 2.83016 2.83327 2.83981 2.84431 2.85372 2.86265 2.87985 2.88451 2.88889 2.89162 2.89914 2.91080 2.92116 2.93386 2.94179 2.94803 2.95370 2.97549 2.97679 2.98404 2.99198 2.99825 3.02257 3.02571 3.04545 3.06273 3.07610 3.08470 3.09669 3.11261 3.11397 3.12583 3.13723 3.14412 3.15272 3.16473 3.17335 3.18074 3.18618 3.20240 3.22478 3.24820 3.26650 3.29494 3.31399 3.33225 3.35961 3.37424 3.37831 3.39271 3.40011 3.41783 3.44721 3.51681 3.53923 3.54394 3.57735 3.58822 3.61465 3.64412 3.65371 3.66930 3.69118 3.70761 3.71273 3.72819 3.79019 3.80757 3.83307 3.84470 3.88885 3.89740 3.98508 4.00488 4.01670 4.02717 4.02782 4.08563 4.10778 4.11953 4.13454 4.13923 4.14150 4.14393 4.15090 4.15695 4.16693 4.17995 4.18196 4.19383 4.19999 4.21933 4.23078 4.23978 4.24472 4.25643 4.27212 4.28810 4.31150 4.33813 4.34945 4.35346 4.36079 4.40349 4.51405 4.53585 4.53994 4.55201 4.56668 4.58456 4.65442 4.83261 4.84362 5.11050 5.13348 5.14890 5.24548 5.43624 5.44654 5.64895 5.87392 5.88453 6.74099 6.77646 6.83567 6.89829 7.56834 7.58707 7.59939 7.61564 7.63252 7.64272 7.67613 7.70263 7.73086 7.75924 7.77444 7.82245 23.44658 23.59460 23.62257 23.73622 23.77818 23.79983 23.86419 23.88457 23.93705 23.95046 23.95327 23.96260 23.97760 23.98776 24.00480 24.05895 24.06850 24.08251 24.09100 24.17089 24.18692 24.35722 35.88323 48.00393 48.02889 48.08268 48.13762 49.93239 49.98144 50.01880 289.76055 289.78174 289.79199 289.81453 289.82996 289.83960 289.87149 289.89620 289.94119 289.97307 289.98471 290.028891020 .818851020 .850111020 .917151020 .98525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Br Br Br Br 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 -0.071610 -0.019868 0.030425 0.101517 0.188674 -0.151067 0.041076 -0.214337 0.151120 -0.163418 -0.549485 -0.105135 -0.273481 -0.340001 -0.342645 -0.116005 0.423567 0.927640 -0.591110 0.782272 -0.562756 -0.812479 -0.135676 -0.510050 -0.642779 -0.138402 0.086621 -0.077476 0.407516 -0.297506 0.218701 0.192254 0.217179 0.177639 0.130576 0.165411 0.137450 0.159494 0.159704 0.191882 0.163932 0.116262 0.136310 0.135627 0.134010 0.125398 0.132252 0.152029 0.128750 -0.00000 -7.80794139e-01 7.51977442e-01 -4.58466630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9846 1.9113 -1.1653 2.9916 -238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780 -5.9540 -0.0942 6.0482 7.3182 -20.6271 19.1780 -416.8632 26.9570 -105.7972 -109.0648 24.4343 -113.0461 -133.5764 29.4908 -53.6081 77.3785 -11813.5709 -5750.8052 -4081.6431 237.3786 -230.6173 20.8021 428.9386 -92.4644 182.7393 -2860.5832 -2676.9234 -1730.1673 318.4887 -17.3225 98.6122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -11427.0979351 3.874E-10 4.545E-6 3.6647766,-9.6320011,5.9672246,-11.2391458,-15.2043086,-7.7203329 C01 [X(C22H19Br4N1O3)] 0.7959021 0.8155595 0.2944549 0.000005945 0.000004152 0.000001953 -0.000003365 0.000000281 0.000000522 -0.000004957 -0.000009992 -0.000001168 0.000000502 -0.000001739 -0.000002668 0.000005779 0.000007915 -0.000008031 -0.000004169 -0.000008224 -0.000000136 -0.000004072 -0.000006707 0.000000197 -0.000002141 -0.000005169 -0.000007390 -0.000018525 -0.000002240 0.000001920 0.000006412 0.000007014 0.000009855 0.000000196 0.000006569 0.000006590 0.000001397 -0.000005171 0.000003372 0.000007036 0.000006412 -0.000005760 0.000007803 -0.000006964 -0.000005842 0.000007470 -0.000000686 -0.000005943 0.000004463 0.000004538 -0.000001561 -0.000008615 0.000007961 0.000007687 -0.000002801 -0.000017929 0.000008858 0.000000397 0.000005083 -0.000004855 0.000002425 0.000006127 -0.000001623 0.000004138 -0.000003444 -0.000006423 0.000005525 0.000009515 -0.000005568 -0.000002943 0.000005904 0.000000335 -0.000003265 -0.000006033 0.000004823 -0.000001447 -0.000002490 0.000004343 0.000000010 0.000000297 0.000001060 0.000000739 0.000000154 0.000001599 -0.000002431 0.000002925 -0.000002950 0.000002373 0.000001653 0.000003368 0.000003670 0.000001081 0.000004081 -0.000002665 -0.000002716 -0.000000052 0.000002282 0.000002138 -0.000000716 -0.000001971 0.000000376 0.000004110 -0.000000161 0.000000721 0.000001265 0.000001294 -0.000003733 0.000000433 0.000000492 -0.000001857 -0.000003206 -0.000001776 0.000005360 0.000001884 0.000001950 0.000002118 -0.000001761 -0.000000691 0.000001063 0.000001033 0.000000678 -0.000004293 -0.000003444 0.000000227 0.000000137 -0.000002541 -0.000000395 -0.000002725 -0.000001331 -0.000001344 -0.000002436 -0.000001832 -0.000000812 0.000000471 0.000000169 0.000000379 0.000002014 -0.000001085 -0.000002766 -0.000000928 0.000002035 -0.000000341 0.000001721 0.000001036 -0.000003263 0.000000829 0.000000682 0.000001332 0.000000948 0.000002677 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0764,.8939,-1.0637;.674,1.3727,1.5858;1.0224,-1.7478,2.2928;3.5736,.1741,2.3348;-1.8403,-1.7636,-.7933;-1.2928,-3.9128,-.3638;-3.8788,2.7573,-1.4095;-4.2038,-3.1385,-2.7945;.9178,-1.6259,-2.1927;.8864,-.9278,-.8584;.4369,-2.3812,-.9485;2.1218,-.5716,-.0797;2.2309,-2.1139,-2.7801;-.0624,-1.1476,-3.2479;-.9586,-2.7972,-.6733;1.8727,-.1864,1.3973;-3.2411,-2.0588,-.6027;-3.9384,-.7501,-.2897;-3.7756,-2.679,-1.8285;-3.5932,.3825,-1.0249;-4.9043,-.6774,.7103;-4.1929,1.6025,-.7317;-5.5271,.546,.9684;-5.1732,1.6881,.2591;-2.6395,2.8299,-2.0363;-2.6029,3.0548,-3.4067;-1.4657,2.7132,-1.2936;-1.3656,3.1572,-4.0448;-.2373,2.8055,-1.9397;-.184,3.0264,-3.3171;.0836,-.2089,-.7517;1.1297,-3.1284,-.5827;2.8479,-1.3815,-.068;2.7169,-1.3109,-3.339;2.9331,-2.4676,-2.0226;2.0399,-2.9432,-3.4665;-.9944,-.7909,-2.8157;.3846,-.3233,-3.8101;-.2968,-1.9544,-3.948;-3.3543,-2.773,.2159;-2.8451,.3197,-1.8016;-5.1684,-1.5579,1.2848;-6.2815,.6121,1.7435;-5.6318,2.6477,.4628;-3.5338,3.1396,-3.9535;-1.5251,2.532,-.2277;-1.33,3.3312,-5.1141;.6759,2.6994,-1.3677;.7748,3.0968,-3.8173; Gaussian 16 GINC-BELVIS10 ALCAMI Optimization Tralomethrin CONF29 gas EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0764,.8939,-1.0637;.674,1.3727,1.5858;1.0224,-1.7478,2.2928;3.5736,.1741,2.3348;-1.8403,-1.7636,-.7933;-1.2928,-3.9128,-.3638;-3.8788,2.7573,-1.4095;-4.2038,-3.1385,-2.7945;.9178,-1.6259,-2.1927;.8864,-.9278,-.8584;.4369,-2.3812,-.9485;2.1218,-.5716,-.0797;2.2309,-2.1139,-2.7801;-.0624,-1.1476,-3.2479;-.9586,-2.7972,-.6733;1.8727,-.1864,1.3973;-3.2411,-2.0588,-.6027;-3.9384,-.7501,-.2897;-3.7756,-2.679,-1.8285;-3.5932,.3825,-1.0249;-4.9043,-.6774,.7103;-4.1929,1.6025,-.7317;-5.5271,.546,.9684;-5.1732,1.6881,.2591;-2.6395,2.8299,-2.0363;-2.6029,3.0548,-3.4067;-1.4657,2.7132,-1.2936;-1.3656,3.1572,-4.0448;-.2373,2.8055,-1.9397;-.184,3.0264,-3.3171;.0836,-.2089,-.7517;1.1297,-3.1284,-.5827;2.8479,-1.3815,-.068;2.7169,-1.3109,-3.339;2.9331,-2.4676,-2.0226;2.0399,-2.9432,-3.4665;-.9944,-.7909,-2.8157;.3846,-.3233,-3.8101;-.2968,-1.9544,-3.948;-3.3543,-2.773,.2159;-2.8451,.3197,-1.8016;-5.1684,-1.5579,1.2848;-6.2815,.6121,1.7435;-5.6318,2.6477,.4628;-3.5338,3.1396,-3.9535;-1.5251,2.532,-.2277;-1.33,3.3312,-5.1141;.6759,2.6994,-1.3677;.7748,3.0968,-3.8173; Optimization Tralomethrin CONF29 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 48 49 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 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 24.5000000 24.5000000 24.5000000 24.5000000 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 R50 R51 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 2.0068 1.9756 1.9907 1.9754 1.3638 1.4442 1.205 1.3754 1.3907 1.1522 1.5062 1.5329 1.519 1.5176 1.5239 1.5031 1.083 1.482 1.0826 1.5466 1.0878 1.0924 1.0918 1.0933 1.0875 1.0933 1.0936 1.5155 1.4741 1.0923 1.3937 1.3923 1.3907 1.0803 1.3968 1.0839 1.3964 1.3902 1.0837 1.0829 1.3892 1.3939 1.3959 1.083 1.3911 1.0828 1.3938 1.084 1.396 1.0828 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 29 29 29 30 30 30 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 117.4224 117.9996 120.6267 117.1557 115.2604 121.1362 113.0018 123.48 114.2314 119.9358 114.8507 113.6351 125.7585 114.4314 122.3102 116.7189 110.2445 108.0594 111.2838 103.3849 114.9201 112.1948 106.4192 110.2573 113.0615 109.5976 107.875 108.3086 107.5952 112.3717 109.3367 110.5484 107.909 108.2201 108.3389 123.02 112.3134 124.6622 108.4757 109.4585 112.6707 107.3011 107.6413 111.1006 107.2786 109.1395 109.4543 111.6095 111.2383 108.0907 118.6117 120.837 120.5513 119.6666 120.2371 120.0772 119.1911 120.4848 120.3238 122.2925 117.2951 120.3969 120.7826 119.7337 119.4729 119.366 119.0175 121.6131 118.4601 120.3925 121.1267 119.0887 119.2147 121.6953 119.3809 119.4879 121.1189 120.3893 119.4602 120.1485 120.162 119.5292 120.308 119.8451 120.1977 119.9572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 19 19 17 17 13 13 -1 -2 180.3458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5741 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 49 -3.2311 177.5028 160.0829 -78.8392 39.2717 -23.541 157.8842 121.3931 -60.2386 4.9637 150.5296 -139.5294 6.0365 -138.0987 4.6025 4.0721 146.7733 -86.1182 34.7272 154.749 -155.043 -34.1976 85.8241 59.7281 -179.4265 -59.4048 -32.283 87.5088 -153.3055 37.656 157.4478 -83.3665 -179.3983 -59.6066 59.5792 130.6951 -10.2641 -10.25 -151.2093 69.5703 -165.5059 -43.7582 142.4377 -92.6385 29.1092 -76.1765 48.7473 170.495 -51.8353 128.9128 21.0282 -158.2237 164.1826 -15.0693 63.7097 -176.7377 -59.5304 -59.5095 60.0432 177.2504 175.6594 -64.788 52.4193 42.4879 -137.542 -77.0196 102.9506 162.1643 -17.8656 -178.2614 0.1496 1.7683 -179.8207 -179.8818 0.3346 0.0878 -179.6958 179.0463 -2.4221 0.6327 179.1643 -1.3169 179.8852 178.467 -0.3308 179.8131 -0.845 1.2099 -179.4482 0.6737 -178.6505 179.4746 0.1504 178.7068 -1.6946 0.3511 179.9496 -179.2111 2.0466 -0.887 -179.6293 0.429 179.9146 -179.1592 0.3264 0.6437 -179.0287 179.3649 -0.3075 -0.6645 179.4024 179.8535 -0.0797 0.1217 -179.945 179.7916 -0.2751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00169 0.00195 0.00244 0.00399 0.00683 0.00952 0.01252 0.01448 0.01664 0.01698 0.01741 0.01767 0.01783 0.01861 0.01971 0.01992 0.02035 0.02130 0.02211 0.02275 0.02362 0.02410 0.02559 0.02642 0.02686 0.02836 0.02900 0.02965 0.02986 0.03222 0.03435 0.03689 0.03819 0.04422 0.04471 0.04597 0.04734 0.05066 0.05387 0.05710 0.06119 0.06466 0.06738 0.06883 0.07091 0.07275 0.08791 0.09091 0.09536 0.10567 0.10722 0.10846 0.11108 0.11426 0.11736 0.11899 0.11998 0.12063 0.12220 0.12330 0.12442 0.12496 0.12628 0.13349 0.13531 0.14094 0.14304 0.14568 0.14965 0.15227 0.15613 0.16128 0.16966 0.17559 0.17914 0.18098 0.18567 0.19069 0.19398 0.19547 0.19778 0.19984 0.20462 0.20792 0.22076 0.22567 0.22800 0.23733 0.24642 0.24948 0.25363 0.26588 0.27536 0.29184 0.29465 0.29488 0.30024 0.30689 0.31956 0.32746 0.32886 0.33167 0.33243 0.33311 0.33541 0.33811 0.33906 0.34350 0.34545 0.35105 0.35140 0.35481 0.35587 0.35596 0.35661 0.35732 0.35832 0.35944 0.36064 0.36102 0.36259 0.36386 0.37191 0.38251 0.39879 0.41022 0.42285 0.43237 0.43555 0.46323 0.46406 0.46700 0.46992 0.49894 0.50214 0.51062 0.55985 0.86505 1.25100 1.90648 Angle between quadratic step and forces= 82.97 degrees. 1 2 0.00088209 0.00000060 0.00000022 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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.79226 3.73339 3.76184 3.73289 2.57725 2.72924 2.27715 2.59905 2.62797 2.17742 2.84634 2.89677 2.87059 2.86778 2.87981 2.84050 2.04653 2.80064 2.04584 2.92269 2.05564 2.06440 2.06317 2.06610 2.05506 2.06606 2.06669 2.86387 2.78567 2.06410 2.63363 2.63103 2.62813 2.04142 2.63962 2.04831 2.63886 2.62716 2.04784 2.04641 2.62527 2.63413 2.63785 2.04661 2.62871 2.04616 2.63384 2.04851 2.63808 2.04617 2.04799 2.04941 2.05948 2.10533 2.04475 2.01167 2.11423 1.97225 2.15513 1.99371 2.09327 2.00452 1.98331 2.19490 1.99721 2.13472 2.03713 1.92413 1.88599 1.94227 1.80441 2.00573 1.95817 1.85737 1.92435 1.97330 1.91284 1.88277 1.89034 1.87789 1.96126 1.90829 1.92943 1.88337 1.88880 1.89087 2.14710 1.96024 2.17577 1.89326 1.91041 1.96647 1.87276 1.87870 1.93907 1.87236 1.90484 1.91034 1.94795 1.94147 1.88654 2.07016 2.10900 2.10402 2.08858 2.09853 2.09574 2.08028 2.10286 2.10005 2.13441 2.04719 2.10132 2.10805 2.08975 2.08519 2.08333 2.07725 2.12255 2.06752 2.10125 2.11406 2.07849 2.08069 2.12398 2.08359 2.08546 2.11392 2.10119 2.08497 2.09699 2.09722 2.08618 2.09977 2.09169 2.09785 2.09365 3.14763 3.11671 -0.05639 3.09801 2.79397 -1.37600 0.68542 -0.41087 2.75560 2.11871 -1.05136 0.08663 2.62724 -2.43525 0.10536 -2.41028 0.08033 0.07107 2.56168 -1.50305 0.60610 2.70088 -2.70601 -0.59686 1.49791 1.04245 -3.13158 -1.03681 -0.56344 1.52732 -2.67569 0.65722 2.74798 -1.45502 -3.13109 -1.04033 1.03985 2.28106 -0.17914 -0.17890 -2.63910 1.21423 -2.88862 -0.76372 2.48601 -1.61685 0.50805 -1.32953 0.85080 2.97570 -0.90470 2.24995 0.36701 -2.76152 2.86553 -0.26301 1.11194 -3.08465 -1.03900 -1.03864 1.04795 3.09360 3.06583 -1.13076 0.91489 0.74155 -2.40056 -1.34425 1.79683 2.83030 -0.31181 -3.11125 0.00261 0.03086 -3.13846 -3.13953 0.00584 0.00153 -3.13628 3.12495 -0.04227 0.01104 3.12701 -0.02298 3.13959 3.11484 -0.00577 3.13833 -0.01475 0.02112 -3.13196 0.01176 -3.11804 3.13242 0.00263 3.11902 -0.02958 0.00613 3.14071 -3.12782 0.03572 -0.01548 -3.13512 0.00749 3.14010 -3.12692 0.00570 0.01123 -3.12464 3.13051 -0.00537 -0.01160 3.13116 3.13904 -0.00139 0.00212 -3.14063 3.13795 -0.00480 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00001 0.00005 0.00006 -0.00003 -0.00006 0.00007 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00013 0.00008 0.00001 -0.00061 -0.00059 -0.00066 -0.00107 -0.00099 0.00138 0.00129 -0.00004 0.00002 -0.00004 0.00002 0.00019 0.00002 0.00014 -0.00003 0.00048 0.00054 0.00048 0.00048 0.00054 0.00048 0.00051 0.00057 0.00051 0.00104 0.00102 0.00101 0.00106 0.00104 0.00103 0.00102 0.00101 0.00100 0.00021 0.00004 0.00019 0.00002 0.00018 0.00016 0.00016 0.00014 0.00012 0.00012 0.00014 0.00012 0.00011 -0.00008 -0.00015 -0.00005 -0.00012 0.00008 0.00002 0.00005 0.00003 0.00002 0.00006 0.00005 0.00004 0.00006 0.00004 0.00003 0.00077 0.00086 0.00082 0.00091 0.00078 0.00087 0.00012 0.00015 0.00004 0.00006 -0.00010 -0.00009 -0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00008 -0.00007 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00007 -0.00005 0.00002 0.00003 0.00007 0.00007 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 0.00008 -0.00002 0.00002 0.00007 0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00003 0.00004 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00006 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 0.00004 -0.00013 0.00000 0.00009 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00001 0.00005 0.00006 -0.00003 -0.00006 0.00007 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00013 0.00008 0.00001 -0.00061 -0.00059 -0.00066 -0.00107 -0.00099 0.00138 0.00129 -0.00004 0.00002 -0.00004 0.00002 0.00019 0.00002 0.00014 -0.00003 0.00048 0.00054 0.00048 0.00048 0.00054 0.00048 0.00051 0.00057 0.00051 0.00104 0.00102 0.00101 0.00106 0.00104 0.00103 0.00102 0.00101 0.00100 0.00021 0.00004 0.00019 0.00002 0.00018 0.00016 0.00016 0.00014 0.00012 0.00012 0.00014 0.00012 0.00011 -0.00008 -0.00015 -0.00005 -0.00012 0.00008 0.00002 0.00005 0.00003 0.00002 0.00006 0.00005 0.00004 0.00006 0.00004 0.00003 0.00077 0.00086 0.00082 0.00091 0.00078 0.00087 0.00012 0.00015 0.00004 0.00006 -0.00010 -0.00009 -0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00008 -0.00007 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00007 -0.00005 0.00002 0.00003 0.00007 0.00007 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 3.79230 3.73340 3.76192 3.73287 2.57726 2.72931 2.27716 2.59903 2.62796 2.17743 2.84639 2.89673 2.87062 2.86778 2.87980 2.84050 2.04653 2.80063 2.04584 2.92268 2.05563 2.06439 2.06318 2.06611 2.05507 2.06606 2.06669 2.86381 2.78569 2.06410 2.63365 2.63102 2.62812 2.04144 2.63963 2.04832 2.63887 2.62716 2.04783 2.04641 2.62529 2.63414 2.63785 2.04661 2.62871 2.04616 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49 49 49 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 -0.0772510160 0.000000 3.608419 0.000000 4.739560 3.218471 0.000000 3.509331 3.225715 3.194328 0.000000 5.595488 4.671042 4.209468 6.546010 0.000000 6.533346 5.967100 4.135884 6.904173 2.259023 0.000000 7.208744 5.622874 7.617381 8.731004 4.997412 7.229893 0.000000 8.500437 7.958093 7.424841 9.887931 3.388385 3.870592 6.065055 0.000000 3.504832 4.829961 4.488400 5.549061 3.095846 3.668999 6.544704 5.374082 0.000000 2.856006 3.363304 3.258985 4.316457 2.852699 3.728810 6.049060 5.877599 1.506219 0.000000 4.207861 4.535444 3.354062 5.210356 2.364582 2.383250 6.726219 5.051540 1.532904 1.523928 0.000000 2.006779 2.941185 2.867223 2.914419 4.198628 4.785835 6.989776 7.346595 2.650658 1.503128 2.620679 0.000000 3.564859 5.800182 5.227712 5.761998 4.543647 4.635840 7.933229 6.515788 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4.167517 5.789117 4.953617 5.871282 5.390991 6.527772 4.239165 6.398063 4.307363 6.445527 5.517889 2.404300 2.794686 1.391054 2.414130 0.000000 4.500626 5.244959 7.464533 7.362043 5.661894 7.622595 4.166821 7.378200 4.911442 4.777749 5.936145 5.361260 5.704696 4.176311 6.442352 6.064437 6.524820 6.125538 6.904144 4.885433 7.226349 4.978208 7.284661 6.282688 2.776393 2.420638 2.415637 1.393767 1.396010 0.000000 3.204765 2.883381 3.538130 4.674753 2.473909 3.970385 4.993126 5.580095 2.186437 1.082978 2.209606 2.176576 3.514955 2.670869 2.791362 2.796308 3.807632 4.084388 4.706842 3.734052 5.218847 4.644327 5.916747 5.679252 4.277796 4.991755 3.351491 4.926961 3.255862 4.137655 0.000000 4.494514 5.017032 3.191617 5.039025 3.275313 2.555686 7.772402 5.773892 2.212381 2.231136 1.082612 2.788348 2.659043 3.528184 2.116330 3.623295 4.499828 5.605991 5.080895 5.901480 6.639928 7.122776 7.760120 7.977072 7.198701 7.754925 6.431644 7.597441 6.238675 6.861841 3.105910 0.000000 2.494221 3.879004 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4.135423 1.093331 2.773430 4.100516 5.593283 6.072329 7.116285 6.047545 6.982388 8.414411 8.184787 9.439386 9.346541 7.567780 7.585170 7.000421 7.010461 6.368975 6.372182 4.321369 3.029709 3.826486 1.771774 1.763247 0.000000 4.741284 5.180566 5.574948 6.951689 2.398255 3.980823 4.784015 3.976397 2.177592 2.717973 2.839777 4.152662 3.486339 1.087489 2.935336 5.131756 3.398936 3.879324 3.503491 3.367134 5.266239 4.505750 6.054055 5.749941 4.052662 4.210188 3.849380 4.151607 3.778162 3.934468 2.400224 3.868079 4.760505 3.783983 4.343470 3.776655 0.000000 4.033642 5.663592 6.299329 6.941006 4.015667 5.251207 5.781804 5.478150 2.144081 3.054477 3.525143 4.122547 2.770620 1.093310 4.214711 5.417575 5.142523 5.591367 5.175265 4.906993 6.966536 5.842825 7.650981 7.175857 4.715308 4.527567 4.356217 3.902790 3.697847 3.433194 3.075351 4.340523 4.603406 2.576303 3.779991 3.118045 1.763289 0.000000 5.273578 6.529558 6.382052 7.680132 3.517177 4.203996 6.440075 4.242302 2.159663 3.464021 3.117330 4.767111 2.789063 1.093646 3.445525 6.033613 4.457706 5.300411 4.137542 4.987158 6.675321 6.178641 7.601204 7.399061 5.659708 5.540996 5.495318 5.223010 5.166510 5.021858 3.661688 3.839049 5.027133 3.141307 3.795120 2.582598 1.767038 1.773079 0.000000 7.512507 5.940613 4.951783 7.821171 2.080798 2.425874 5.788103 3.149286 5.036684 4.747933 3.985335 5.909442 6.372220 5.047441 2.555502 5.950417 1.092275 2.165428 2.089508 3.399086 2.653049 4.554891 4.037706 4.817869 6.080832 6.903025 5.995371 7.568110 6.744065 7.494429 4.396594 4.568359 6.362748 7.185749 6.680951 6.533492 4.323030 6.015768 5.230349 0.000000 5.994826 4.996727 5.999652 7.637424 2.523151 4.731862 2.676653 3.845911 4.254097 4.045979 4.335200 5.331895 5.713633 3.462321 3.813989 5.722404 2.692833 2.150714 3.139864 1.080272 3.397742 2.146405 3.862289 3.396932 2.529563 3.180554 2.808885 3.907982 3.605408 4.087091 3.155735 5.401259 6.189469 5.996523 6.419092 6.105838 2.384671 3.857222 4.033846 3.727543 0.000000 8.916484 6.543143 6.275246 8.973564 3.929050 4.825359 5.248176 4.479919 7.009975 6.453813 6.089786 7.482131 8.460669 6.839946 4.805483 7.174300 2.743689 2.155114 3.590199 3.403026 1.083921 3.873775 2.157510 3.404143 6.056208 7.061789 6.212930 8.068319 7.331615 8.187622 5.792271 6.754270 8.131611 9.144352 8.797760 8.743795 5.901229 7.636629 7.160432 2.431093 4.295219 0.000000 9.773961 6.998756 7.695340 9.882531 5.639518 7.057115 4.507402 6.243203 8.504859 7.779523 7.832250 8.679943 10.017784 8.166250 6.767401 8.200500 4.677822 3.388189 5.465371 3.865686 2.151035 3.386743 1.083668 2.142329 5.698234 6.784095 6.068854 8.009261 7.410143 8.283597 6.885807 8.621401 9.518550 10.511984 10.420014 10.441768 7.120962 8.726653 8.648502 4.728779 4.945951 2.481560 0.000000 9.013268 6.530702 8.182161 9.714033 5.950913 7.908885 2.567270 6.791874 8.259117 7.551004 8.006938 8.412914 9.747437 7.693609 7.264742 8.076046 5.385301 3.870272 6.088472 3.391227 3.412756 2.142376 2.164200 1.082912 3.902933 4.930895 4.521744 6.227288 5.907512 6.641523 6.503907 8.954022 9.403311 9.991300 10.281100 10.273913 6.639136 7.954989 8.312442 5.884928 4.279404 4.310100 2.491145 0.000000 7.555725 7.177183 9.146704 9.942470 6.074244 8.224620 2.595611 6.419251 6.754794 6.757379 7.434792 7.795217 7.887253 5.561316 7.255121 8.302006 6.191694 5.358838 6.199230 4.022741 6.180590 3.630018 5.909766 4.747688 2.138134 1.083019 3.396218 2.170257 3.877435 3.411587 5.877904 8.508742 8.732940 7.697840 8.774403 8.264629 4.815806 5.231247 6.035464 7.237118 3.613470 7.223436 6.811330 4.914045 0.000000 4.955411 3.077192 5.582070 6.174404 4.344151 6.450434 2.643275 6.776300 5.207418 4.264236 5.339316 4.791077 6.496714 4.979958 5.377721 4.644920 4.915337 4.074260 5.897605 3.087549 4.753901 2.869625 4.625003 3.775943 2.145067 3.397138 1.082780 3.871176 2.159701 3.403992 3.221006 6.262153 5.870651 6.514817 6.934921 7.292270 4.245103 4.963170 5.956231 5.629040 3.018883 5.682279 5.495001 4.165961 4.276154 0.000000 6.462368 7.262295 9.283988 9.460396 6.699800 8.662726 4.533227 7.449647 6.177389 6.415832 7.287393 7.245126 6.912115 5.014882 7.577346 8.064041 7.284112 6.836403 7.273220 5.526288 7.922765 5.512753 7.897520 6.807500 3.382221 2.147564 3.872583 1.084023 3.398138 2.152984 5.793233 8.265033 8.070180 6.409213 7.833119 7.310214 4.731530 4.242115 5.510444 8.352825 4.726310 8.920953 8.884757 7.076437 2.498158 4.955169 0.000000 3.018964 3.237742 5.770257 5.336815 5.155541 6.971700 4.555264 7.741359 4.409905 3.668795 5.103387 3.801113 5.251763 4.345039 5.776345 4.171867 6.210374 5.861101 6.996833 4.869431 6.845469 5.031190 6.969340 6.154803 3.384687 3.877434 2.142938 3.397687 1.082787 2.155668 3.031215 5.897916 4.802081 4.912647 5.676379 6.172891 4.131470 3.897052 5.409429 6.978375 4.271861 7.701691 7.902036 6.568201 4.960109 2.484373 4.296394 0.000000 4.210940 5.672387 7.801545 7.363665 6.293401 8.083083 5.250562 8.044380 4.996371 4.996485 6.192930 5.407471 5.508901 4.363477 6.901345 6.259077 7.282984 7.032539 7.617208 5.851930 8.185176 6.035858 8.314044 7.347124 3.860128 3.402787 3.396448 2.153278 2.152747 1.083748 4.561070 7.024395 6.197578 4.840320 6.232330 6.181072 4.387233 3.442309 5.165292 8.232342 4.987893 9.111486 9.321365 7.717904 4.311008 4.300400 2.483319 2.483617 0.000000 C22H19Br4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5183,1.9928,1.0733;-1.2397,.4919,-1.9488;-2.0723,-2.3679,-.7294;-4.2957,-.1056,-1.1069;1.7196,-1.659,.9554;.8829,-3.5201,1.9248;4.1937,1.8843,-1.554;4.5392,-2.476,2.6475;-.3027,-.1464,2.7462;-.7129,-.2087,1.2982;-.3792,-1.5013,2.0332;-2.1164,.0427,.8225;-1.3387,.0723,3.8353;1.0336,.5007,3.0602;.7771,-2.3495,1.659;-2.4029,-.4074,-.6292;2.9216,-2.367,.5816;3.5548,-1.6047,-.5651;3.8214,-2.4406,1.7469;3.5981,-.2133,-.4983;4.0836,-2.2773,-1.6634;4.1412,.51,-1.5547;4.6614,-1.5405,-2.7;4.6878,-.1512,-2.6565;3.2852,2.572,-.7568;3.7773,3.4259,.2223;1.9144,2.4284,-.965;2.8771,4.1434,1.0119;1.0246,3.1389,-.1659;1.5036,3.9972,.8254;.0476,.1305,.6058;-1.2151,-2.1195,2.3349;-2.857,-.4496,1.4489;-1.5174,1.1405,3.9783;-2.2975,-.4012,3.6149;-.9734,-.344,4.7779;1.7641,.3467,2.2695;.894,1.578,3.1838;1.4459,.0983,3.9898;2.666,-3.3868,.2854;3.1888,.3032,.3577;4.045,-3.3592,-1.7166;5.0774,-2.0551,-3.5582;5.1129,.434,-3.4625;4.8482,3.5131,.358;1.5598,1.7508,-1.7315;3.2545,4.8104,1.7786;-.0409,3.0171,-.315;.8074,4.5485,1.4466; 0.1228023 0.0719056 0.0649145 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= 878 RedAO= T EigKep= 1.15D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 7.73D-07 NBFU= 876 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= 895 895 895 895 895 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.0979351417 -11427.0979351417 0.000000000022 -11427.0979351 2 1.141001984487e+04 -3.904609482614e+04 1.030581898587e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413882666 LenY= 1413042694 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15163 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.75% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.15D-13 1.00D-09 XBig12= 4.12D+02 4.97D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.15D-13 1.00D-09 XBig12= 9.75D+01 1.30D+00. 147 vectors produced by pass 2 Test12= 1.15D-13 1.00D-09 XBig12= 1.83D+00 1.04D-01. 147 vectors produced by pass 3 Test12= 1.15D-13 1.00D-09 XBig12= 2.58D-02 1.17D-02. 147 vectors produced by pass 4 Test12= 1.15D-13 1.00D-09 XBig12= 1.81D-04 1.27D-03. 144 vectors produced by pass 5 Test12= 1.15D-13 1.00D-09 XBig12= 3.43D-07 5.49D-05. 69 vectors produced by pass 6 Test12= 1.15D-13 1.00D-09 XBig12= 4.98D-10 1.56D-06. 3 vectors produced by pass 7 Test12= 1.15D-13 1.00D-09 XBig12= 8.65D-13 5.47D-08. 3 vectors produced by pass 8 Test12= 1.15D-13 1.00D-09 XBig12= 1.97D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 954 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.267 -15.681 355.847 -15.766 19.942 319.168 525.357 -20.393 596.289 -24.999 30.570 514.783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT278015.600S 2024-09-22T22:59:11.000 -482.86097 -482.86049 -482.85837 -482.84344 -62.51378 -62.51331 -62.51115 -62.49636 -56.33453 -56.33408 -56.33195 -56.33002 -56.32998 -56.32956 -56.32947 -56.32739 -56.32729 -56.31684 -56.31274 -56.31265 -19.19917 -19.17944 -19.13603 -14.32957 -10.36791 -10.32954 -10.30124 -10.28858 -10.25955 -10.25076 -10.22973 -10.22408 -10.22313 -10.21964 -10.21769 -10.20002 -10.19714 -10.19612 -10.19478 -10.19373 -10.19171 -10.19100 -10.19096 -10.18840 -10.18680 -10.17877 -8.72341 -8.72292 -8.72072 -8.70596 -6.55592 -6.55546 -6.55338 -6.54124 -6.54107 -6.54077 -6.54050 -6.53855 -6.53822 -6.53763 -6.52429 -6.52401 -2.66652 -2.66603 -2.66394 -2.66247 -2.66233 -2.66202 -2.66181 -2.65989 -2.65963 -2.65069 -2.65068 -2.65017 -2.65016 -2.64838 -2.64786 -2.64786 -2.64474 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6.89829 7.56834 7.58707 7.59939 7.61564 7.63252 7.64272 7.67613 7.70263 7.73086 7.75924 7.77444 7.82245 23.44658 23.59460 23.62257 23.73622 23.77818 23.79983 23.86419 23.88457 23.93705 23.95046 23.95327 23.96260 23.97760 23.98776 24.00480 24.05895 24.06850 24.08251 24.09100 24.17089 24.18692 24.35722 35.88323 48.00393 48.02889 48.08268 48.13762 49.93239 49.98144 50.01880 289.76055 289.78174 289.79199 289.81453 289.82996 289.83960 289.87149 289.89620 289.94119 289.97307 289.98471 290.028891020 .818851020 .850111020 .917151020 .98525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Br Br Br Br 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 -0.071610 -0.019868 0.030425 0.101517 0.188674 -0.151067 0.041076 -0.214337 0.151120 -0.163418 -0.549485 -0.105135 -0.273481 -0.340001 -0.342645 -0.116005 0.423567 0.927640 -0.591110 0.782272 -0.562756 -0.812479 -0.135676 -0.510050 -0.642779 -0.138402 0.086621 -0.077476 0.407516 -0.297506 0.218701 0.192254 0.217179 0.177639 0.130576 0.165411 0.137450 0.159494 0.159704 0.191882 0.163932 0.116262 0.136310 0.135627 0.134010 0.125398 0.132252 0.152029 0.128750 -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 29 30 Br Br Br Br 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 -0.071610 -0.019868 0.030425 0.101517 0.188674 -0.151067 0.041076 -0.214337 0.151120 0.055283 -0.357231 0.112044 0.200146 0.116647 -0.342645 -0.116005 0.615449 0.927640 -0.591110 0.946204 -0.446495 -0.812479 0.000633 -0.374422 -0.642779 -0.004391 0.212019 0.054776 0.559545 -0.168756 -0.00000 -7.80794157e-01 7.51977437e-01 -4.58466640e-01 3.54266966e+02 -1.56811173e+01 3.55846732e+02 -1.57655564e+01 1.99423161e+01 3.19168296e+02 -2.1071 0.0069 0.0074 0.0092 1.4357 2.9263 14.2719 18.3119 21.2586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2404 18.3105 21.2578 23.6527 32.3413 40.7554 51.2702 55.4611 60.4765 66.7974 76.0693 92.5008 106.7142 107.2435 115.1277 139.8318 144.5189 157.8342 171.5676 184.0732 190.6277 198.1605 208.2016 216.3542 224.5856 236.3084 237.9970 253.2664 271.8330 289.7321 294.1154 329.3030 369.3286 394.2116 414.9527 420.2276 424.9871 433.9207 469.2876 474.8593 496.0659 503.4727 549.4906 571.1067 580.7705 589.9259 604.6733 629.4877 638.3879 654.7394 664.9810 676.7330 700.1685 706.3105 709.5550 736.7935 776.4444 790.4695 798.4390 808.2159 845.5830 852.2984 865.5712 895.7914 907.7766 921.9460 926.6409 952.6423 967.3090 972.6606 980.4402 988.1018 989.6668 1005.6116 1008.8166 1012.3601 1016.1149 1017.1369 1020.8423 1041.5387 1045.1892 1082.5520 1098.2791 1106.4750 1111.5183 1122.8480 1146.2204 1174.3509 1186.7538 1190.3324 1194.2100 1195.6704 1227.0546 1241.4349 1258.1723 1264.7926 1296.9423 1314.2247 1320.1926 1325.1379 1345.9075 1347.3482 1355.3967 1361.5420 1388.5589 1418.8851 1433.6694 1466.0667 1474.8641 1484.9893 1485.4830 1493.0189 1509.5894 1515.9054 1518.6987 1523.8103 1627.4951 1629.4219 1641.3703 1646.2567 1788.8275 2353.1558 3030.9300 3035.2671 3077.7039 3089.5233 3095.4230 3104.1883 3125.6131 3150.1662 3167.7507 3170.6712 3172.8167 3179.2113 3182.5929 3184.9232 3190.1784 3196.7893 3199.3292 3203.5874 3218.3495 5.9503 6.2070 17.3706 7.5000 9.4040 5.8140 10.8875 9.2990 6.8877 10.4151 4.9589 9.1872 16.4228 36.2996 8.1423 3.9616 15.6215 9.3412 7.3579 3.7658 5.7953 1.9387 3.1470 2.2655 4.6210 6.9624 4.3905 2.9029 3.4882 5.3520 3.5908 5.1651 4.8548 2.9176 3.7999 4.9382 2.9946 4.8472 4.4605 3.6399 3.7375 5.4035 5.9601 4.9519 7.4215 5.5604 7.4518 6.0857 5.3935 6.2057 7.1745 5.0185 6.3396 2.2111 1.8631 4.8240 2.5526 5.1517 1.5812 2.9358 1.2756 4.5164 4.9325 1.6401 1.4701 4.2030 1.6883 4.1881 3.1772 3.3630 1.5020 1.3538 1.3175 2.7327 1.4196 1.6965 5.6707 3.5575 3.6137 2.1254 2.0565 2.0593 1.5084 1.6278 1.3580 2.7514 1.8407 1.6857 1.1518 1.2068 1.1975 1.2334 2.6986 2.3578 2.3696 2.6190 2.7581 1.3669 1.7700 2.5912 1.4175 1.8304 1.6889 2.3621 1.4278 1.2786 1.2478 1.7822 2.7468 2.2957 1.0437 1.0499 1.0602 1.1705 2.2695 2.4316 5.7770 5.9737 6.3347 5.7286 11.7917 12.6678 1.0365 1.0394 1.0840 1.1022 1.1015 1.1017 1.0860 1.0952 1.0866 1.0877 1.0897 1.0859 1.0908 1.0924 1.0896 1.0948 1.0956 1.0964 1.0903 0.0007 0.0012 0.0046 0.0025 0.0058 0.0057 0.0169 0.0169 0.0148 0.0274 0.0169 0.0463 0.1102 0.2460 0.0636 0.0456 0.1922 0.1371 0.1276 0.0752 0.1241 0.0449 0.0804 0.0625 0.1373 0.2291 0.1465 0.1097 0.1519 0.2647 0.1830 0.3300 0.3902 0.2671 0.3855 0.5138 0.3187 0.5377 0.5788 0.4836 0.5419 0.8070 1.0603 0.9516 1.4749 1.1401 1.6053 1.4208 1.2951 1.5674 1.8692 1.3541 1.8311 0.6499 0.5527 1.5429 0.9067 1.8966 0.5939 1.1299 0.5374 1.9330 2.1773 0.7754 0.7137 2.1048 0.8541 2.2394 1.7516 1.8746 0.8507 0.7788 0.7603 1.6282 0.8512 1.0244 3.4496 2.1685 2.2188 1.3584 1.3237 1.4219 1.0720 1.1742 0.9885 2.0438 1.4248 1.3697 0.9558 1.0074 1.0062 1.0389 2.3939 2.1409 2.2101 2.4684 2.7334 1.3910 1.8176 2.6808 1.5129 1.9578 1.8281 2.5800 1.6219 1.5167 1.5111 2.2569 3.5203 2.9827 1.3569 1.3789 1.4235 1.5847 3.0841 3.3266 9.0156 9.3446 10.0552 9.1473 22.2312 41.3286 5.6099 5.6418 6.0498 6.1987 6.2181 6.2550 6.2510 6.4035 6.4240 6.4425 6.4629 6.4665 6.5097 6.5285 6.5334 6.5920 6.6073 6.6295 6.6538 0.1059 0.3460 0.1227 0.7434 0.3677 1.9103 0.7796 0.4003 0.1824 1.8912 0.4096 1.7563 0.1594 0.2314 0.1902 0.2497 0.0878 0.0954 0.2246 0.2794 0.3536 2.8177 2.9410 0.2661 1.5477 2.4239 0.8355 1.1483 6.7909 0.3889 4.7909 0.1359 0.7838 2.2608 1.6679 10.2915 0.1926 1.4414 3.2022 2.3398 15.9936 32.0232 13.3185 20.8966 0.3598 13.5809 54.3626 0.2157 1.6004 2.3528 63.8928 1.3258 36.8436 27.4156 26.8206 7.9134 17.0225 10.2626 38.9082 41.0475 1.5573 14.6917 17.9510 22.6739 2.5754 20.1083 8.6885 9.6749 35.9787 11.1557 8.5334 0.6519 0.7728 53.5087 9.6860 40.6907 2.5418 8.3351 4.3417 57.4844 15.9662 17.8289 11.6155 1.9090 9.6140 99.5850 12.0819 18.0710 9.4075 14.4849 19.1532 13.6551 66.8715 152.1530 196.2323 194.6957 93.6913 29.5135 6.6172 8.1555 4.1861 0.7343 2.6604 48.1658 7.8442 7.7945 10.6765 9.9369 33.0608 8.0332 1.2707 6.0871 8.0106 5.9770 122.1589 17.8589 116.9249 9.0801 8.4890 33.5292 351.9311 0.9079 14.1562 26.3796 3.2843 6.2855 26.0624 15.0802 2.8782 9.8078 3.3729 2.7118 1.4083 0.4949 8.3228 8.7199 7.0852 5.1707 4.5641 0.8144 0.6814 0.04 0.02 -0.00 -0.03 -0.03 -0.02 -0.07 0.00 0.03 -0.02 0.04 0.04 0.02 -0.00 -0.05 0.02 -0.00 -0.05 0.01 0.03 0.01 -0.02 -0.06 0.00 0.04 0.00 -0.03 0.02 0.01 -0.02 0.03 0.00 -0.03 0.01 0.02 0.00 0.06 0.00 -0.02 0.05 -0.00 -0.04 0.02 -0.00 -0.05 -0.02 0.01 0.01 0.03 -0.00 -0.03 0.07 0.02 0.00 -0.00 -0.03 -0.01 0.00 0.02 -0.01 0.19 0.02 0.06 0.06 0.03 0.02 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Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0764,.8939,-1.0637;.674,1.3727,1.5858;1.0224,-1.7478,2.2928;3.5736,.1741,2.3348;-1.8403,-1.7636,-.7933;-1.2928,-3.9128,-.3638;-3.8788,2.7573,-1.4095;-4.2038,-3.1385,-2.7945;.9178,-1.6259,-2.1927;.8864,-.9278,-.8584;.4369,-2.3812,-.9485;2.1218,-.5716,-.0797;2.2309,-2.1139,-2.7801;-.0624,-1.1476,-3.2479;-.9586,-2.7972,-.6733;1.8727,-.1864,1.3973;-3.2411,-2.0588,-.6027;-3.9384,-.7501,-.2897;-3.7756,-2.679,-1.8285;-3.5932,.3825,-1.0249;-4.9043,-.6774,.7103;-4.1929,1.6025,-.7317;-5.5271,.546,.9684;-5.1732,1.6881,.2591;-2.6395,2.8299,-2.0363;-2.6029,3.0548,-3.4067;-1.4657,2.7132,-1.2936;-1.3656,3.1572,-4.0448;-.2373,2.8055,-1.9397;-.184,3.0264,-3.3171;.0836,-.2089,-.7517;1.1297,-3.1284,-.5827;2.8479,-1.3815,-.068;2.7169,-1.3109,-3.339;2.9331,-2.4676,-2.0226;2.0399,-2.9432,-3.4665;-.9944,-.7909,-2.8157;.3846,-.3233,-3.8101;-.2968,-1.9544,-3.948;-3.3543,-2.773,.2159;-2.8451,.3197,-1.8016;-5.1684,-1.5579,1.2848;-6.2815,.6121,1.7435;-5.6318,2.6477,.4628;-3.5338,3.1396,-3.9535;-1.5251,2.532,-.2277;-1.33,3.3312,-5.1141;.6759,2.6994,-1.3677;.7748,3.0968,-3.8173; 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 Tralomethrin CONF29 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 48 49 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 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 24.5000000 24.5000000 24.5000000 24.5000000 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 916 A 878 A 878 1464 916 161 161 5903.2353112829 49 49 49 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 -0.0772510160 0.000000 3.608419 0.000000 4.739560 3.218471 0.000000 3.509331 3.225715 3.194328 0.000000 5.595488 4.671042 4.209468 6.546010 0.000000 6.533346 5.967100 4.135884 6.904173 2.259023 0.000000 7.208744 5.622874 7.617381 8.731004 4.997412 7.229893 0.000000 8.500437 7.958093 7.424841 9.887931 3.388385 3.870592 6.065055 0.000000 3.504832 4.829961 4.488400 5.549061 3.095846 3.668999 6.544704 5.374082 0.000000 2.856006 3.363304 3.258985 4.316457 2.852699 3.728810 6.049060 5.877599 1.506219 0.000000 4.207861 4.535444 3.354062 5.210356 2.364582 2.383250 6.726219 5.051540 1.532904 1.523928 0.000000 2.006779 2.941185 2.867223 2.914419 4.198628 4.785835 6.989776 7.346595 2.650658 1.503128 2.620679 0.000000 3.564859 5.800182 5.227712 5.761998 4.543647 4.635840 7.933229 6.515788 1.519049 2.628201 2.577721 3.111717 0.000000 4.334800 5.500800 5.677708 6.792209 3.092767 4.180701 5.761281 4.617409 1.517562 2.580348 2.656785 3.890992 2.532214 0.000000 5.482536 5.015718 3.718048 6.198281 1.363821 1.205017 6.318386 3.891912 2.683539 2.633087 1.482035 3.846405 3.883103 3.186346 0.000000 2.944901 1.975627 1.990678 1.975362 4.590489 5.196941 7.044314 7.950448 3.983990 2.571097 3.518640 1.546623 4.614593 5.123088 4.372655 0.000000 6.988726 5.647379 5.163179 7.749521 1.444249 2.700078 4.924686 2.626159 4.473521 4.287359 3.708354 5.589858 5.889631 4.234601 2.400029 5.801441 0.000000 7.246277 5.412715 5.681000 8.010694 2.383859 4.123969 3.682337 3.471197 5.288738 4.861446 4.715681 6.066429 6.791335 4.892022 3.635467 6.077129 1.515497 0.000000 7.765351 6.919029 6.393228 8.915385 2.378008 3.135550 5.453451 1.152243 4.823860 5.073699 4.313793 6.502227 6.107630 4.260020 3.046917 6.965762 1.474113 2.472897 0.000000 6.689308 5.099550 6.070326 7.917953 2.780652 4.917122 2.422715 3.987684 5.074113 4.670317 4.887296 5.870701 6.575217 4.444025 4.144256 6.005520 2.502366 1.393655 3.170439 0.000000 8.325178 6.007285 6.227068 8.674059 3.581799 4.966350 4.164514 4.339538 6.574544 6.004739 5.846688 7.071238 8.072098 6.271590 4.687931 6.829418 2.529492 1.392281 3.424335 2.419365 0.000000 7.311270 5.395389 6.897216 8.471243 4.107266 6.242187 1.375357 5.170391 6.219041 5.676115 6.111649 6.710244 7.698929 5.563724 5.460919 6.672607 3.785210 2.407303 4.439471 1.390747 2.789982 0.000000 8.847046 6.286338 7.064788 9.210177 4.693653 6.291627 3.641631 5.430098 7.499740 6.829534 6.914631 7.800844 9.017373 7.106875 5.894312 7.448257 3.805062 2.405534 4.614203 2.782021 1.396826 2.405575 0.000000 8.392642 6.004135 7.370682 9.116320 4.912248 6.842177 2.367080 5.793099 7.354870 6.694107 7.034966 7.644502 8.860765 6.816145 6.224938 7.379266 4.302836 2.787589 5.038126 2.418577 2.423128 1.396426 1.390235 0.000000 6.112698 5.120752 7.287354 8.047481 4.825377 7.076365 1.390662 6.216443 5.703770 5.285826 6.148418 6.169947 6.979672 4.891787 6.028874 6.422363 5.129974 4.189769 5.628706 2.814725 4.997503 2.370949 4.752128 3.604478 0.000000 6.512500 6.204216 8.288025 8.911326 5.534287 7.715094 2.388567 6.426106 5.981433 5.876220 6.695732 6.822153 7.104486 4.913120 6.664873 7.322128 5.866745 5.096722 6.061573 3.714215 6.014684 3.434069 5.829821 4.681091 1.389235 0.000000 4.898261 3.829639 6.241241 6.708693 4.520253 6.693168 2.416274 6.632701 5.031627 4.356471 5.449005 5.013329 6.259069 4.549060 5.568344 5.176186 5.138248 4.372238 5.890503 3.167195 5.228451 2.997825 5.129188 4.148202 1.393920 2.423850 0.000000 5.808611 6.248809 8.362161 8.601925 5.917066 7.971167 3.663433 7.018168 5.614425 5.649030 6.596169 6.464292 6.505295 4.567721 6.854701 7.161101 6.524747 5.998909 6.691903 4.667068 7.059635 4.624618 7.019161 5.931243 2.400840 1.395889 2.788565 0.000000 3.924473 3.913123 6.342929 6.302234 4.975991 6.980886 3.680234 7.196872 4.586402 4.045880 5.323350 4.519862 5.567636 4.167517 5.789117 4.953617 5.871282 5.390991 6.527772 4.239165 6.398063 4.307363 6.445527 5.517889 2.404300 2.794686 1.391054 2.414130 0.000000 4.500626 5.244959 7.464533 7.362043 5.661894 7.622595 4.166821 7.378200 4.911442 4.777749 5.936145 5.361260 5.704696 4.176311 6.442352 6.064437 6.524820 6.125538 6.904144 4.885433 7.226349 4.978208 7.284661 6.282688 2.776393 2.420638 2.415637 1.393767 1.396010 0.000000 3.204765 2.883381 3.538130 4.674753 2.473909 3.970385 4.993126 5.580095 2.186437 1.082978 2.209606 2.176576 3.514955 2.670869 2.791362 2.796308 3.807632 4.084388 4.706842 3.734052 5.218847 4.644327 5.916747 5.679252 4.277796 4.991755 3.351491 4.926961 3.255862 4.137655 0.000000 4.494514 5.017032 3.191617 5.039025 3.275313 2.555686 7.772402 5.773892 2.212381 2.231136 1.082612 2.788348 2.659043 3.528184 2.116330 3.623295 4.499828 5.605991 5.080895 5.901480 6.639928 7.122776 7.760120 7.977072 7.198701 7.754925 6.431644 7.597441 6.238675 6.861841 3.105910 0.000000 2.494221 3.879004 3.006659 2.952970 4.759368 4.862199 8.011107 7.761952 2.880914 2.162876 2.754518 1.087796 2.876244 4.317011 4.106163 2.127547 6.149912 6.819194 6.975253 6.746518 7.822998 7.675806 8.656212 8.594648 7.191778 7.780644 6.072543 7.359873 5.527395 6.259313 3.079621 2.503857 0.000000 3.188621 5.968993 5.897369 5.927144 5.239617 5.630231 7.986037 7.178669 2.156398 3.106542 3.472504 3.394598 1.092433 2.785652 4.777491 4.940580 6.598900 7.342047 6.804883 6.931143 8.653451 7.939254 9.485006 9.175751 6.894542 6.882159 6.153971 6.093349 5.256381 5.218088 3.852684 3.663304 3.274344 0.000000 3.498561 5.733404 4.774006 5.135743 4.979121 4.764261 8.606804 7.209785 2.190620 2.813351 2.718787 2.833302 1.091784 3.495278 4.132115 4.245448 6.348563 7.291728 6.714815 7.191026 8.491095 8.307336 9.465823 9.390824 7.688783 7.940984 6.835300 7.362472 6.153294 6.447981 3.851842 2.400453 2.237689 1.765667 0.000000 4.644538 6.783743 5.969438 6.762088 4.857277 4.655496 8.471019 6.282776 2.148722 3.492073 3.037426 4.135423 1.093331 2.773430 4.100516 5.593283 6.072329 7.116285 6.047545 6.982388 8.414411 8.184787 9.439386 9.346541 7.567780 7.585170 7.000421 7.010461 6.368975 6.372182 4.321369 3.029709 3.826486 1.771774 1.763247 0.000000 4.741284 5.180566 5.574948 6.951689 2.398255 3.980823 4.784015 3.976397 2.177592 2.717973 2.839777 4.152662 3.486339 1.087489 2.935336 5.131756 3.398936 3.879324 3.503491 3.367134 5.266239 4.505750 6.054055 5.749941 4.052662 4.210188 3.849380 4.151607 3.778162 3.934468 2.400224 3.868079 4.760505 3.783983 4.343470 3.776655 0.000000 4.033642 5.663592 6.299329 6.941006 4.015667 5.251207 5.781804 5.478150 2.144081 3.054477 3.525143 4.122547 2.770620 1.093310 4.214711 5.417575 5.142523 5.591367 5.175265 4.906993 6.966536 5.842825 7.650981 7.175857 4.715308 4.527567 4.356217 3.902790 3.697847 3.433194 3.075351 4.340523 4.603406 2.576303 3.779991 3.118045 1.763289 0.000000 5.273578 6.529558 6.382052 7.680132 3.517177 4.203996 6.440075 4.242302 2.159663 3.464021 3.117330 4.767111 2.789063 1.093646 3.445525 6.033613 4.457706 5.300411 4.137542 4.987158 6.675321 6.178641 7.601204 7.399061 5.659708 5.540996 5.495318 5.223010 5.166510 5.021858 3.661688 3.839049 5.027133 3.141307 3.795120 2.582598 1.767038 1.773079 0.000000 7.512507 5.940613 4.951783 7.821171 2.080798 2.425874 5.788103 3.149286 5.036684 4.747933 3.985335 5.909442 6.372220 5.047441 2.555502 5.950417 1.092275 2.165428 2.089508 3.399086 2.653049 4.554891 4.037706 4.817869 6.080832 6.903025 5.995371 7.568110 6.744065 7.494429 4.396594 4.568359 6.362748 7.185749 6.680951 6.533492 4.323030 6.015768 5.230349 0.000000 5.994826 4.996727 5.999652 7.637424 2.523151 4.731862 2.676653 3.845911 4.254097 4.045979 4.335200 5.331895 5.713633 3.462321 3.813989 5.722404 2.692833 2.150714 3.139864 1.080272 3.397742 2.146405 3.862289 3.396932 2.529563 3.180554 2.808885 3.907982 3.605408 4.087091 3.155735 5.401259 6.189469 5.996523 6.419092 6.105838 2.384671 3.857222 4.033846 3.727543 0.000000 8.916484 6.543143 6.275246 8.973564 3.929050 4.825359 5.248176 4.479919 7.009975 6.453813 6.089786 7.482131 8.460669 6.839946 4.805483 7.174300 2.743689 2.155114 3.590199 3.403026 1.083921 3.873775 2.157510 3.404143 6.056208 7.061789 6.212930 8.068319 7.331615 8.187622 5.792271 6.754270 8.131611 9.144352 8.797760 8.743795 5.901229 7.636629 7.160432 2.431093 4.295219 0.000000 9.773961 6.998756 7.695340 9.882531 5.639518 7.057115 4.507402 6.243203 8.504859 7.779523 7.832250 8.679943 10.017784 8.166250 6.767401 8.200500 4.677822 3.388189 5.465371 3.865686 2.151035 3.386743 1.083668 2.142329 5.698234 6.784095 6.068854 8.009261 7.410143 8.283597 6.885807 8.621401 9.518550 10.511984 10.420014 10.441768 7.120962 8.726653 8.648502 4.728779 4.945951 2.481560 0.000000 9.013268 6.530702 8.182161 9.714033 5.950913 7.908885 2.567270 6.791874 8.259117 7.551004 8.006938 8.412914 9.747437 7.693609 7.264742 8.076046 5.385301 3.870272 6.088472 3.391227 3.412756 2.142376 2.164200 1.082912 3.902933 4.930895 4.521744 6.227288 5.907512 6.641523 6.503907 8.954022 9.403311 9.991300 10.281100 10.273913 6.639136 7.954989 8.312442 5.884928 4.279404 4.310100 2.491145 0.000000 7.555725 7.177183 9.146704 9.942470 6.074244 8.224620 2.595611 6.419251 6.754794 6.757379 7.434792 7.795217 7.887253 5.561316 7.255121 8.302006 6.191694 5.358838 6.199230 4.022741 6.180590 3.630018 5.909766 4.747688 2.138134 1.083019 3.396218 2.170257 3.877435 3.411587 5.877904 8.508742 8.732940 7.697840 8.774403 8.264629 4.815806 5.231247 6.035464 7.237118 3.613470 7.223436 6.811330 4.914045 0.000000 4.955411 3.077192 5.582070 6.174404 4.344151 6.450434 2.643275 6.776300 5.207418 4.264236 5.339316 4.791077 6.496714 4.979958 5.377721 4.644920 4.915337 4.074260 5.897605 3.087549 4.753901 2.869625 4.625003 3.775943 2.145067 3.397138 1.082780 3.871176 2.159701 3.403992 3.221006 6.262153 5.870651 6.514817 6.934921 7.292270 4.245103 4.963170 5.956231 5.629040 3.018883 5.682279 5.495001 4.165961 4.276154 0.000000 6.462368 7.262295 9.283988 9.460396 6.699800 8.662726 4.533227 7.449647 6.177389 6.415832 7.287393 7.245126 6.912115 5.014882 7.577346 8.064041 7.284112 6.836403 7.273220 5.526288 7.922765 5.512753 7.897520 6.807500 3.382221 2.147564 3.872583 1.084023 3.398138 2.152984 5.793233 8.265033 8.070180 6.409213 7.833119 7.310214 4.731530 4.242115 5.510444 8.352825 4.726310 8.920953 8.884757 7.076437 2.498158 4.955169 0.000000 3.018964 3.237742 5.770257 5.336815 5.155541 6.971700 4.555264 7.741359 4.409905 3.668795 5.103387 3.801113 5.251763 4.345039 5.776345 4.171867 6.210374 5.861101 6.996833 4.869431 6.845469 5.031190 6.969340 6.154803 3.384687 3.877434 2.142938 3.397687 1.082787 2.155668 3.031215 5.897916 4.802081 4.912647 5.676379 6.172891 4.131470 3.897052 5.409429 6.978375 4.271861 7.701691 7.902036 6.568201 4.960109 2.484373 4.296394 0.000000 4.210940 5.672387 7.801545 7.363665 6.293401 8.083083 5.250562 8.044380 4.996371 4.996485 6.192930 5.407471 5.508901 4.363477 6.901345 6.259077 7.282984 7.032539 7.617208 5.851930 8.185176 6.035858 8.314044 7.347124 3.860128 3.402787 3.396448 2.153278 2.152747 1.083748 4.561070 7.024395 6.197578 4.840320 6.232330 6.181072 4.387233 3.442309 5.165292 8.232342 4.987893 9.111486 9.321365 7.717904 4.311008 4.300400 2.483319 2.483617 0.000000 C22H19Br4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5183,1.9928,1.0733;-1.2397,.4919,-1.9488;-2.0723,-2.3679,-.7294;-4.2957,-.1056,-1.1069;1.7196,-1.659,.9554;.8829,-3.5201,1.9248;4.1937,1.8843,-1.554;4.5392,-2.476,2.6475;-.3027,-.1464,2.7462;-.7129,-.2087,1.2982;-.3792,-1.5013,2.0332;-2.1164,.0427,.8225;-1.3387,.0723,3.8353;1.0336,.5007,3.0602;.7771,-2.3495,1.659;-2.4029,-.4074,-.6292;2.9216,-2.367,.5816;3.5548,-1.6047,-.5651;3.8214,-2.4406,1.7469;3.5981,-.2133,-.4983;4.0836,-2.2773,-1.6634;4.1412,.51,-1.5547;4.6614,-1.5405,-2.7;4.6878,-.1512,-2.6565;3.2852,2.572,-.7568;3.7773,3.4259,.2223;1.9144,2.4284,-.965;2.8771,4.1434,1.0119;1.0246,3.1389,-.1659;1.5036,3.9972,.8254;.0476,.1305,.6058;-1.2151,-2.1195,2.3349;-2.857,-.4496,1.4489;-1.5174,1.1405,3.9783;-2.2975,-.4012,3.6149;-.9734,-.344,4.7779;1.7641,.3467,2.2695;.894,1.578,3.1838;1.4459,.0983,3.9898;2.666,-3.3868,.2854;3.1888,.3032,.3577;4.045,-3.3592,-1.7166;5.0774,-2.0551,-3.5582;5.1129,.434,-3.4625;4.8482,3.5131,.358;1.5598,1.7508,-1.7315;3.2545,4.8104,1.7786;-.0409,3.0171,-.315;.8074,4.5485,1.4466; 0.1228023 0.0719056 0.0649145 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= 878 RedAO= T EigKep= 1.15D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 7.73D-07 NBFU= 876 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= 895 895 895 895 895 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.0979351420 -11427.0979351421 -0.000000000135 -11427.0979351 2 1.141001984486e+04 -3.904609482611e+04 1.030581898584e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413882666 LenY= 1413042694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.12258 0.12528 0.12650 0.12797 0.13048 0.13354 0.13430 0.13966 0.14014 0.14260 0.14468 0.14783 0.14877 0.15356 0.15393 0.15644 0.15738 0.15920 0.16423 0.16536 0.17037 0.17106 0.17261 0.17312 0.17716 0.17997 0.18156 0.18299 0.18474 0.18815 0.19051 0.19359 0.19632 0.19721 0.19981 0.20033 0.20089 0.20396 0.20828 0.20908 0.21064 0.21318 0.21608 0.21714 0.21957 0.22145 0.22430 0.22540 0.22650 0.22850 0.23004 0.23087 0.23413 0.23719 0.23943 0.24284 0.24473 0.24617 0.24857 0.25317 0.25654 0.25769 0.26018 0.26230 0.26334 0.26535 0.26808 0.27194 0.27593 0.27602 0.27817 0.28032 0.28124 0.28339 0.28485 0.28607 0.29265 0.29599 0.29882 0.30273 0.30400 0.30748 0.31043 0.31221 0.31858 0.31965 0.32442 0.32722 0.32995 0.33411 0.33525 0.33997 0.34296 0.34452 0.35076 0.35235 0.35484 0.35674 0.35930 0.36284 0.36525 0.36804 0.37584 0.37908 0.38090 0.38440 0.38615 0.39398 0.39694 0.40382 0.40775 0.41124 0.41559 0.42090 0.42513 0.42554 0.43208 0.43356 0.44309 0.44363 0.44530 0.44816 0.45516 0.46110 0.46617 0.47076 0.47571 0.48016 0.48584 0.48952 0.49271 0.49812 0.50811 0.51129 0.51322 0.51835 0.52297 0.53340 0.53520 0.53884 0.54091 0.55026 0.55273 0.55662 0.55815 0.55932 0.56660 0.57108 0.57150 0.57996 0.58101 0.58570 0.59082 0.60015 0.60176 0.60663 0.60768 0.61213 0.61789 0.62492 0.62694 0.63099 0.63726 0.63855 0.64132 0.64409 0.64855 0.65024 0.65200 0.65300 0.65881 0.66448 0.66728 0.66949 0.67251 0.67718 0.67885 0.68087 0.68525 0.68614 0.68968 0.69288 0.69442 0.69589 0.70085 0.70246 0.70535 0.71039 0.71206 0.71945 0.72868 0.73362 0.73482 0.73589 0.74280 0.74536 0.74894 0.75300 0.75653 0.76065 0.76137 0.76260 0.76844 0.77478 0.77607 0.78350 0.79182 0.79403 0.79777 0.80296 0.80575 0.81058 0.81936 0.82412 0.82806 0.83028 0.83195 0.83757 0.84358 0.84552 0.85281 0.85718 0.86101 0.86712 0.87238 0.87429 0.88534 0.88966 0.89298 0.89579 0.90317 0.91516 0.92579 0.92825 0.93735 0.93825 0.94214 0.94463 0.94723 0.95644 0.95765 0.96249 0.96878 0.97777 0.98552 0.99244 0.99572 0.99649 1.00792 1.01151 1.01776 1.02736 1.03991 1.04467 1.04835 1.05172 1.05900 1.06091 1.06751 1.07460 1.07814 1.08169 1.09024 1.09363 1.09813 1.11386 1.12333 1.13167 1.14023 1.14752 1.15390 1.16084 1.16640 1.17109 1.17746 1.18526 1.18898 1.20187 1.20309 1.23228 1.24833 1.25812 1.26965 1.28505 1.29612 1.30182 1.31521 1.31841 1.32181 1.33282 1.34590 1.35327 1.37023 1.37641 1.39257 1.39602 1.40025 1.41008 1.42030 1.44232 1.44656 1.45639 1.46109 1.47814 1.48179 1.49174 1.50100 1.51004 1.51630 1.51871 1.52363 1.52811 1.53744 1.53816 1.54217 1.54916 1.55810 1.56165 1.56332 1.56561 1.57809 1.58461 1.58742 1.60087 1.60438 1.60945 1.61075 1.61539 1.62462 1.63777 1.64089 1.64791 1.65386 1.66450 1.66517 1.66946 1.67337 1.67784 1.68048 1.68736 1.69392 1.70371 1.71242 1.71691 1.72669 1.72931 1.73358 1.74165 1.74712 1.75025 1.75223 1.76709 1.77954 1.78162 1.80400 1.80800 1.81057 1.81794 1.82322 1.83432 1.84471 1.84705 1.86284 1.86675 1.88309 1.89281 1.90151 1.90880 1.91209 1.91891 1.92413 1.93058 1.93340 1.94167 1.94928 1.95926 1.96303 1.96623 1.97163 1.98042 1.98347 1.98537 1.99544 2.00236 2.00786 2.01332 2.01966 2.02732 2.02874 2.03714 2.04376 2.05128 2.05582 2.05907 2.07225 2.07742 2.08256 2.08938 2.09496 2.09747 2.10615 2.11273 2.11593 2.12010 2.12051 2.13080 2.13520 2.16745 2.17040 2.18840 2.20025 2.20753 2.21602 2.21889 2.22970 2.24646 2.25649 2.26132 2.27641 2.29074 2.29605 2.32378 2.32889 2.33369 2.34069 2.34488 2.36774 2.38918 2.40096 2.40466 2.40945 2.41552 2.43099 2.45897 2.46128 2.47782 2.48425 2.49159 2.50368 2.50665 2.53163 2.54198 2.55485 2.56287 2.57721 2.61028 2.61429 2.61907 2.62905 2.63926 2.64732 2.64880 2.65829 2.66888 2.67921 2.69307 2.69792 2.70768 2.71350 2.72466 2.73310 2.73998 2.74574 2.75480 2.75929 2.76464 2.76877 2.77528 2.78215 2.78560 2.79361 2.79854 2.80790 2.81876 2.82276 2.83016 2.83327 2.83981 2.84431 2.85372 2.86265 2.87985 2.88451 2.88889 2.89162 2.89914 2.91080 2.92116 2.93386 2.94179 2.94803 2.95370 2.97549 2.97679 2.98404 2.99198 2.99825 3.02257 3.02571 3.04545 3.06273 3.07610 3.08470 3.09669 3.11261 3.11397 3.12583 3.13723 3.14412 3.15272 3.16473 3.17335 3.18074 3.18618 3.20240 3.22478 3.24820 3.26650 3.29494 3.31399 3.33225 3.35961 3.37424 3.37831 3.39271 3.40011 3.41783 3.44721 3.51681 3.53923 3.54394 3.57735 3.58822 3.61465 3.64412 3.65371 3.66930 3.69118 3.70761 3.71273 3.72819 3.79019 3.80757 3.83307 3.84470 3.88885 3.89740 3.98508 4.00488 4.01670 4.02717 4.02782 4.08563 4.10778 4.11953 4.13454 4.13923 4.14150 4.14393 4.15090 4.15695 4.16693 4.17995 4.18196 4.19383 4.19999 4.21933 4.23078 4.23978 4.24472 4.25643 4.27212 4.28810 4.31150 4.33813 4.34945 4.35346 4.36079 4.40349 4.51405 4.53585 4.53994 4.55201 4.56668 4.58456 4.65442 4.83261 4.84362 5.11050 5.13348 5.14890 5.24548 5.43624 5.44654 5.64895 5.87392 5.88453 6.74099 6.77646 6.83567 6.89829 7.56834 7.58707 7.59939 7.61564 7.63252 7.64272 7.67613 7.70263 7.73086 7.75924 7.77444 7.82245 23.44658 23.59460 23.62257 23.73622 23.77818 23.79983 23.86419 23.88457 23.93705 23.95046 23.95327 23.96260 23.97760 23.98776 24.00480 24.05895 24.06850 24.08251 24.09100 24.17089 24.18692 24.35722 35.88323 48.00393 48.02889 48.08268 48.13762 49.93239 49.98144 50.01880 289.76055 289.78174 289.79199 289.81453 289.82996 289.83960 289.87149 289.89620 289.94119 289.97307 289.98471 290.028891020 .818851020 .850111020 .917151020 .98525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Br Br Br Br 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 -0.071610 -0.019868 0.030425 0.101517 0.188674 -0.151067 0.041076 -0.214337 0.151120 -0.163418 -0.549485 -0.105135 -0.273481 -0.340001 -0.342645 -0.116005 0.423567 0.927640 -0.591110 0.782272 -0.562756 -0.812479 -0.135676 -0.510050 -0.642779 -0.138402 0.086621 -0.077476 0.407516 -0.297506 0.218701 0.192254 0.217179 0.177639 0.130576 0.165411 0.137450 0.159494 0.159704 0.191882 0.163932 0.116262 0.136310 0.135627 0.134010 0.125398 0.132252 0.152029 0.128750 -0.00000 -1.9846 1.9113 -1.1653 2.9916 -238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780 -5.9540 -0.0942 6.0482 7.3182 -20.6271 19.1780 -416.8632 26.9570 -105.7972 -109.0648 24.4343 -113.0461 -133.5764 29.4908 -53.6081 77.3785 -11813.5709 -5750.8052 -4081.6431 237.3786 -230.6173 20.8021 428.9386 -92.4644 182.7393 -2860.5832 -2676.9234 -1730.1673 318.4887 -17.3225 98.6122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-22T00:00:00.000 0 Wavefunction Tralomethrin CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-11427.0979351 RMSD=1.453e-10 Dipole=0.7959021,0.8155595,0.2944549 Quadrupole=3.6647765,-9.6320011,5.9672245,-11.2391457,-15.2043087,-7.7203329 PG=C01 [X(C22H19Br4N1O3)] 0 3.0763817769 0.8939373783 -1.063718553 0 0.6739947362 1.3727150384 1.5858084046 0 1.0224263485 -1.7477539825 2.292791785 0 3.5735777414 0.1741180541 2.3348196614 0 -1.8402967886 -1.7636272838 -0.7933358739 0 -1.2928231131 -3.9128106799 -0.3638387739 0 -3.8787731481 2.7573333115 -1.4094955679 0 -4.2038081525 -3.1385137506 -2.7944992775 0 0.9177788342 -1.6259046953 -2.192732969 0 0.886433733 -0.9278065767 -0.858426593 0 0.436948408 -2.3811513545 -0.9484660852 0 2.1218128656 -0.5715876856 -0.0797485029 0 2.2309052943 -2.1139429918 -2.7801224872 0 -0.0624319746 -1.1475590203 -3.247895296 0 -0.9586296258 -2.7972000145 -0.6733440507 0 1.8726666957 -0.186367862 1.397267075 0 -3.2411466164 -2.0587824515 -0.6026568242 0 -3.938354902 -0.7500931698 -0.2896657117 0 -3.7756097466 -2.6790194926 -1.8284894338 0 -3.5932298322 0.3824503471 -1.0248586994 0 -4.9043489389 -0.6774369543 0.7103453331 0 -4.1928896638 1.6025491305 -0.7316973613 0 -5.5270823731 0.5459713338 0.9684095167 0 -5.1732242497 1.6880681792 0.2590776499 0 -2.6394907475 2.8299174347 -2.0362739232 0 -2.6028622966 3.0547909231 -3.4066990193 0 -1.4656835613 2.713211654 -1.2935976029 0 -1.3655726428 3.157193443 -4.0447703525 0 -0.2372547568 2.8054569257 -1.9397282696 0 -0.1840490749 3.0264066479 -3.317115006 0 0.0835678703 -0.2088819421 -0.751675908 0 1.1296519028 -3.1284437268 -0.5827283564 0 2.847927514 -1.3814771466 -0.0680099383 0 2.7169348035 -1.3109033243 -3.3389718726 0 2.9330693674 -2.4676078433 -2.0225746213 0 2.0398696387 -2.9432305685 -3.4665340083 0 -0.9944427501 -0.7909076288 -2.8157045481 0 0.3845612678 -0.3232868502 -3.8101231182 0 -0.2968377941 -1.9543889949 -3.9479955471 0 -3.3542886194 -2.7730386376 0.2159399764 0 -2.8450787278 0.3196689426 -1.8015935164 0 -5.1684227885 -1.5578601943 1.2848055474 0 -6.281519922 0.6121032061 1.7435141209 0 -5.6318336058 2.6476813825 0.4628379394 0 -3.5338394085 3.1395898429 -3.9535273783 0 -1.5251385881 2.532001462 -0.2277453199 0 -1.3299675678 3.3312275779 -5.1141390894 0 0.6759299029 2.6993723989 -1.3676558609 0 0.7748026985 3.0968228387 -3.8172703276 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0764,.8939,-1.0637;.674,1.3727,1.5858;1.0224,-1.7478,2.2928;3.5736,.1741,2.3348;-1.8403,-1.7636,-.7933;-1.2928,-3.9128,-.3638;-3.8788,2.7573,-1.4095;-4.2038,-3.1385,-2.7945;.9178,-1.6259,-2.1927;.8864,-.9278,-.8584;.4369,-2.3812,-.9485;2.1218,-.5716,-.0797;2.2309,-2.1139,-2.7801;-.0624,-1.1476,-3.2479;-.9586,-2.7972,-.6733;1.8727,-.1864,1.3973;-3.2411,-2.0588,-.6027;-3.9384,-.7501,-.2897;-3.7756,-2.679,-1.8285;-3.5932,.3825,-1.0249;-4.9043,-.6774,.7103;-4.1929,1.6025,-.7317;-5.5271,.546,.9684;-5.1732,1.6881,.2591;-2.6395,2.8299,-2.0363;-2.6029,3.0548,-3.4067;-1.4657,2.7132,-1.2936;-1.3656,3.1572,-4.0448;-.2373,2.8055,-1.9397;-.184,3.0264,-3.3171;.0836,-.2089,-.7517;1.1297,-3.1284,-.5827;2.8479,-1.3815,-.068;2.7169,-1.3109,-3.339;2.9331,-2.4676,-2.0226;2.0399,-2.9432,-3.4665;-.9944,-.7909,-2.8157;.3846,-.3233,-3.8101;-.2968,-1.9544,-3.948;-3.3543,-2.773,.2159;-2.8451,.3197,-1.8016;-5.1684,-1.5579,1.2848;-6.2815,.6121,1.7435;-5.6318,2.6477,.4628;-3.5338,3.1396,-3.9535;-1.5251,2.532,-.2277;-1.33,3.3312,-5.1141;.6759,2.6994,-1.3677;.7748,3.0968,-3.8173; 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 Tralomethrin CONF29 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 48 49 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 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 24.5000000 24.5000000 24.5000000 24.5000000 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 916 A 878 A 878 1464 916 161 161 5903.2353112829 49 49 49 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 -0.0772510160 0.000000 3.608419 0.000000 4.739560 3.218471 0.000000 3.509331 3.225715 3.194328 0.000000 5.595488 4.671042 4.209468 6.546010 0.000000 6.533346 5.967100 4.135884 6.904173 2.259023 0.000000 7.208744 5.622874 7.617381 8.731004 4.997412 7.229893 0.000000 8.500437 7.958093 7.424841 9.887931 3.388385 3.870592 6.065055 0.000000 3.504832 4.829961 4.488400 5.549061 3.095846 3.668999 6.544704 5.374082 0.000000 2.856006 3.363304 3.258985 4.316457 2.852699 3.728810 6.049060 5.877599 1.506219 0.000000 4.207861 4.535444 3.354062 5.210356 2.364582 2.383250 6.726219 5.051540 1.532904 1.523928 0.000000 2.006779 2.941185 2.867223 2.914419 4.198628 4.785835 6.989776 7.346595 2.650658 1.503128 2.620679 0.000000 3.564859 5.800182 5.227712 5.761998 4.543647 4.635840 7.933229 6.515788 1.519049 2.628201 2.577721 3.111717 0.000000 4.334800 5.500800 5.677708 6.792209 3.092767 4.180701 5.761281 4.617409 1.517562 2.580348 2.656785 3.890992 2.532214 0.000000 5.482536 5.015718 3.718048 6.198281 1.363821 1.205017 6.318386 3.891912 2.683539 2.633087 1.482035 3.846405 3.883103 3.186346 0.000000 2.944901 1.975627 1.990678 1.975362 4.590489 5.196941 7.044314 7.950448 3.983990 2.571097 3.518640 1.546623 4.614593 5.123088 4.372655 0.000000 6.988726 5.647379 5.163179 7.749521 1.444249 2.700078 4.924686 2.626159 4.473521 4.287359 3.708354 5.589858 5.889631 4.234601 2.400029 5.801441 0.000000 7.246277 5.412715 5.681000 8.010694 2.383859 4.123969 3.682337 3.471197 5.288738 4.861446 4.715681 6.066429 6.791335 4.892022 3.635467 6.077129 1.515497 0.000000 7.765351 6.919029 6.393228 8.915385 2.378008 3.135550 5.453451 1.152243 4.823860 5.073699 4.313793 6.502227 6.107630 4.260020 3.046917 6.965762 1.474113 2.472897 0.000000 6.689308 5.099550 6.070326 7.917953 2.780652 4.917122 2.422715 3.987684 5.074113 4.670317 4.887296 5.870701 6.575217 4.444025 4.144256 6.005520 2.502366 1.393655 3.170439 0.000000 8.325178 6.007285 6.227068 8.674059 3.581799 4.966350 4.164514 4.339538 6.574544 6.004739 5.846688 7.071238 8.072098 6.271590 4.687931 6.829418 2.529492 1.392281 3.424335 2.419365 0.000000 7.311270 5.395389 6.897216 8.471243 4.107266 6.242187 1.375357 5.170391 6.219041 5.676115 6.111649 6.710244 7.698929 5.563724 5.460919 6.672607 3.785210 2.407303 4.439471 1.390747 2.789982 0.000000 8.847046 6.286338 7.064788 9.210177 4.693653 6.291627 3.641631 5.430098 7.499740 6.829534 6.914631 7.800844 9.017373 7.106875 5.894312 7.448257 3.805062 2.405534 4.614203 2.782021 1.396826 2.405575 0.000000 8.392642 6.004135 7.370682 9.116320 4.912248 6.842177 2.367080 5.793099 7.354870 6.694107 7.034966 7.644502 8.860765 6.816145 6.224938 7.379266 4.302836 2.787589 5.038126 2.418577 2.423128 1.396426 1.390235 0.000000 6.112698 5.120752 7.287354 8.047481 4.825377 7.076365 1.390662 6.216443 5.703770 5.285826 6.148418 6.169947 6.979672 4.891787 6.028874 6.422363 5.129974 4.189769 5.628706 2.814725 4.997503 2.370949 4.752128 3.604478 0.000000 6.512500 6.204216 8.288025 8.911326 5.534287 7.715094 2.388567 6.426106 5.981433 5.876220 6.695732 6.822153 7.104486 4.913120 6.664873 7.322128 5.866745 5.096722 6.061573 3.714215 6.014684 3.434069 5.829821 4.681091 1.389235 0.000000 4.898261 3.829639 6.241241 6.708693 4.520253 6.693168 2.416274 6.632701 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7.741359 4.409905 3.668795 5.103387 3.801113 5.251763 4.345039 5.776345 4.171867 6.210374 5.861101 6.996833 4.869431 6.845469 5.031190 6.969340 6.154803 3.384687 3.877434 2.142938 3.397687 1.082787 2.155668 3.031215 5.897916 4.802081 4.912647 5.676379 6.172891 4.131470 3.897052 5.409429 6.978375 4.271861 7.701691 7.902036 6.568201 4.960109 2.484373 4.296394 0.000000 4.210940 5.672387 7.801545 7.363665 6.293401 8.083083 5.250562 8.044380 4.996371 4.996485 6.192930 5.407471 5.508901 4.363477 6.901345 6.259077 7.282984 7.032539 7.617208 5.851930 8.185176 6.035858 8.314044 7.347124 3.860128 3.402787 3.396448 2.153278 2.152747 1.083748 4.561070 7.024395 6.197578 4.840320 6.232330 6.181072 4.387233 3.442309 5.165292 8.232342 4.987893 9.111486 9.321365 7.717904 4.311008 4.300400 2.483319 2.483617 0.000000 C22H19Br4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5183,1.9928,1.0733;-1.2397,.4919,-1.9488;-2.0723,-2.3679,-.7294;-4.2957,-.1056,-1.1069;1.7196,-1.659,.9554;.8829,-3.5201,1.9248;4.1937,1.8843,-1.554;4.5392,-2.476,2.6475;-.3027,-.1464,2.7462;-.7129,-.2087,1.2982;-.3792,-1.5013,2.0332;-2.1164,.0427,.8225;-1.3387,.0723,3.8353;1.0336,.5007,3.0602;.7771,-2.3495,1.659;-2.4029,-.4074,-.6292;2.9216,-2.367,.5816;3.5548,-1.6047,-.5651;3.8214,-2.4406,1.7469;3.5981,-.2133,-.4983;4.0836,-2.2773,-1.6634;4.1412,.51,-1.5547;4.6614,-1.5405,-2.7;4.6878,-.1512,-2.6565;3.2852,2.572,-.7568;3.7773,3.4259,.2223;1.9144,2.4284,-.965;2.8771,4.1434,1.0119;1.0246,3.1389,-.1659;1.5036,3.9972,.8254;.0476,.1305,.6058;-1.2151,-2.1195,2.3349;-2.857,-.4496,1.4489;-1.5174,1.1405,3.9783;-2.2975,-.4012,3.6149;-.9734,-.344,4.7779;1.7641,.3467,2.2695;.894,1.578,3.1838;1.4459,.0983,3.9898;2.666,-3.3868,.2854;3.1888,.3032,.3577;4.045,-3.3592,-1.7166;5.0774,-2.0551,-3.5582;5.1129,.434,-3.4625;4.8482,3.5131,.358;1.5598,1.7508,-1.7315;3.2545,4.8104,1.7786;-.0409,3.0171,-.315;.8074,4.5485,1.4466; 0.1228023 0.0719056 0.0649145 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= 878 RedAO= T EigKep= 1.15D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 7.73D-07 NBFU= 876 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= 895 895 895 895 895 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.0979351420 -11427.0979351421 -0.000000000149 -11427.0979351 2 1.141001984486e+04 -3.904609482611e+04 1.030581898584e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413882666 LenY= 1413042694 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 3.5479 349.46 0.0001 0.000 161 162 0.70609 -11426.9675515 2 Singlet-A 4.0491 306.20 0.0001 0.000 161 163 0.70529 3 Singlet-A 4.1574 298.23 0.0009 0.000 155 162 0.12079 156 162 -0.31918 157 162 0.53296 159 162 -0.17050 160 162 -0.23895 4 Singlet-A 4.2252 293.44 0.0000 0.000 156 162 -0.14133 157 162 0.19843 160 162 0.65760 5 Singlet-A 4.3089 287.74 0.0000 0.000 156 162 -0.11050 159 162 0.68111 6 Singlet-A 4.3745 283.43 0.0028 0.000 154 162 -0.16972 155 162 0.40592 156 162 -0.36634 157 162 -0.32361 158 162 0.22391 7 Singlet-A 4.5219 274.18 0.0044 0.000 155 162 -0.36896 158 162 0.56748 8 Singlet-A 4.5641 271.65 0.0041 0.000 153 162 -0.12956 154 162 0.27989 155 162 0.33555 156 162 0.32001 157 162 0.15289 157 163 -0.11757 158 162 0.34394 9 Singlet-A 4.5851 270.40 0.0409 0.000 159 167 0.10742 161 164 0.54973 161 165 0.37306 10 Singlet-A 4.6396 267.23 0.0056 0.000 157 163 0.53425 159 163 -0.20491 160 163 -0.36335 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0.12258 0.12528 0.12650 0.12797 0.13048 0.13354 0.13430 0.13966 0.14014 0.14260 0.14468 0.14783 0.14877 0.15356 0.15393 0.15644 0.15738 0.15920 0.16423 0.16536 0.17037 0.17106 0.17261 0.17312 0.17716 0.17997 0.18156 0.18299 0.18474 0.18815 0.19051 0.19359 0.19632 0.19721 0.19981 0.20033 0.20089 0.20396 0.20828 0.20908 0.21064 0.21318 0.21608 0.21714 0.21957 0.22145 0.22430 0.22540 0.22650 0.22850 0.23004 0.23087 0.23413 0.23719 0.23943 0.24284 0.24473 0.24617 0.24857 0.25317 0.25654 0.25769 0.26018 0.26230 0.26334 0.26535 0.26808 0.27194 0.27593 0.27602 0.27817 0.28032 0.28124 0.28339 0.28485 0.28607 0.29265 0.29599 0.29882 0.30273 0.30400 0.30748 0.31043 0.31221 0.31858 0.31965 0.32442 0.32722 0.32995 0.33411 0.33525 0.33997 0.34296 0.34452 0.35076 0.35235 0.35484 0.35674 0.35930 0.36284 0.36525 0.36804 0.37584 0.37908 0.38090 0.38440 0.38615 0.39398 0.39694 0.40382 0.40775 0.41124 0.41559 0.42090 0.42513 0.42554 0.43208 0.43356 0.44309 0.44363 0.44530 0.44816 0.45516 0.46110 0.46617 0.47076 0.47571 0.48016 0.48584 0.48952 0.49271 0.49812 0.50811 0.51129 0.51322 0.51835 0.52297 0.53340 0.53520 0.53884 0.54091 0.55026 0.55273 0.55662 0.55815 0.55932 0.56660 0.57108 0.57150 0.57996 0.58101 0.58570 0.59082 0.60015 0.60176 0.60663 0.60768 0.61213 0.61789 0.62492 0.62694 0.63099 0.63726 0.63855 0.64132 0.64409 0.64855 0.65024 0.65200 0.65300 0.65881 0.66448 0.66728 0.66949 0.67251 0.67718 0.67885 0.68087 0.68525 0.68614 0.68968 0.69288 0.69442 0.69589 0.70085 0.70246 0.70535 0.71039 0.71206 0.71945 0.72868 0.73362 0.73482 0.73589 0.74280 0.74536 0.74894 0.75300 0.75653 0.76065 0.76137 0.76260 0.76844 0.77478 0.77607 0.78350 0.79182 0.79403 0.79777 0.80296 0.80575 0.81058 0.81936 0.82412 0.82806 0.83028 0.83195 0.83757 0.84358 0.84552 0.85281 0.85718 0.86101 0.86712 0.87238 0.87429 0.88534 0.88966 0.89298 0.89579 0.90317 0.91516 0.92579 0.92825 0.93735 0.93825 0.94214 0.94463 0.94723 0.95644 0.95765 0.96249 0.96878 0.97777 0.98552 0.99244 0.99572 0.99649 1.00792 1.01151 1.01776 1.02736 1.03991 1.04467 1.04835 1.05172 1.05900 1.06091 1.06751 1.07460 1.07814 1.08169 1.09024 1.09363 1.09813 1.11386 1.12333 1.13167 1.14023 1.14752 1.15390 1.16084 1.16640 1.17109 1.17746 1.18526 1.18898 1.20187 1.20309 1.23228 1.24833 1.25812 1.26965 1.28505 1.29612 1.30182 1.31521 1.31841 1.32181 1.33282 1.34590 1.35327 1.37023 1.37641 1.39257 1.39602 1.40025 1.41008 1.42030 1.44232 1.44656 1.45639 1.46109 1.47814 1.48179 1.49174 1.50100 1.51004 1.51630 1.51871 1.52363 1.52811 1.53744 1.53816 1.54217 1.54916 1.55810 1.56165 1.56332 1.56561 1.57809 1.58461 1.58742 1.60087 1.60438 1.60945 1.61075 1.61539 1.62462 1.63777 1.64089 1.64791 1.65386 1.66450 1.66517 1.66946 1.67337 1.67784 1.68048 1.68736 1.69392 1.70371 1.71242 1.71691 1.72669 1.72931 1.73358 1.74165 1.74712 1.75025 1.75223 1.76709 1.77954 1.78162 1.80400 1.80800 1.81057 1.81794 1.82322 1.83432 1.84471 1.84705 1.86284 1.86675 1.88309 1.89281 1.90151 1.90880 1.91209 1.91891 1.92413 1.93058 1.93340 1.94167 1.94928 1.95926 1.96303 1.96623 1.97163 1.98042 1.98347 1.98537 1.99544 2.00236 2.00786 2.01332 2.01966 2.02732 2.02874 2.03714 2.04376 2.05128 2.05582 2.05907 2.07225 2.07742 2.08256 2.08938 2.09496 2.09747 2.10615 2.11273 2.11593 2.12010 2.12051 2.13080 2.13520 2.16745 2.17040 2.18840 2.20025 2.20753 2.21602 2.21889 2.22970 2.24646 2.25649 2.26132 2.27641 2.29074 2.29605 2.32378 2.32889 2.33369 2.34069 2.34488 2.36774 2.38918 2.40096 2.40466 2.40945 2.41552 2.43099 2.45897 2.46128 2.47782 2.48425 2.49159 2.50368 2.50665 2.53163 2.54198 2.55485 2.56287 2.57721 2.61028 2.61429 2.61907 2.62905 2.63926 2.64732 2.64880 2.65829 2.66888 2.67921 2.69307 2.69792 2.70768 2.71350 2.72466 2.73310 2.73998 2.74574 2.75480 2.75929 2.76464 2.76877 2.77528 2.78215 2.78560 2.79361 2.79854 2.80790 2.81876 2.82276 2.83016 2.83327 2.83981 2.84431 2.85372 2.86265 2.87985 2.88451 2.88889 2.89162 2.89914 2.91080 2.92116 2.93386 2.94179 2.94803 2.95370 2.97549 2.97679 2.98404 2.99198 2.99825 3.02257 3.02571 3.04545 3.06273 3.07610 3.08470 3.09669 3.11261 3.11397 3.12583 3.13723 3.14412 3.15272 3.16473 3.17335 3.18074 3.18618 3.20240 3.22478 3.24820 3.26650 3.29494 3.31399 3.33225 3.35961 3.37424 3.37831 3.39271 3.40011 3.41783 3.44721 3.51681 3.53923 3.54394 3.57735 3.58822 3.61465 3.64412 3.65371 3.66930 3.69118 3.70761 3.71273 3.72819 3.79019 3.80757 3.83307 3.84470 3.88885 3.89740 3.98508 4.00488 4.01670 4.02717 4.02782 4.08563 4.10778 4.11953 4.13454 4.13923 4.14150 4.14393 4.15090 4.15695 4.16693 4.17995 4.18196 4.19383 4.19999 4.21933 4.23078 4.23978 4.24472 4.25643 4.27212 4.28810 4.31150 4.33813 4.34945 4.35346 4.36079 4.40349 4.51405 4.53585 4.53994 4.55201 4.56668 4.58456 4.65442 4.83261 4.84362 5.11050 5.13348 5.14890 5.24548 5.43624 5.44654 5.64895 5.87392 5.88453 6.74099 6.77646 6.83567 6.89829 7.56834 7.58707 7.59939 7.61564 7.63252 7.64272 7.67613 7.70263 7.73086 7.75924 7.77444 7.82245 23.44658 23.59460 23.62257 23.73622 23.77818 23.79983 23.86419 23.88457 23.93705 23.95046 23.95327 23.96260 23.97760 23.98776 24.00480 24.05895 24.06850 24.08251 24.09100 24.17089 24.18692 24.35722 35.88323 48.00393 48.02889 48.08268 48.13762 49.93239 49.98144 50.01880 289.76055 289.78174 289.79199 289.81453 289.82996 289.83960 289.87149 289.89620 289.94119 289.97307 289.98471 290.028891020 .818851020 .850111020 .917151020 .98525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Br Br Br Br 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 -0.071610 -0.019868 0.030425 0.101517 0.188674 -0.151067 0.041076 -0.214337 0.151120 -0.163418 -0.549485 -0.105135 -0.273481 -0.340001 -0.342645 -0.116005 0.423567 0.927640 -0.591110 0.782272 -0.562756 -0.812479 -0.135676 -0.510050 -0.642779 -0.138402 0.086621 -0.077476 0.407516 -0.297506 0.218701 0.192254 0.217179 0.177639 0.130576 0.165411 0.137450 0.159494 0.159704 0.191882 0.163932 0.116262 0.136310 0.135627 0.134010 0.125398 0.132252 0.152029 0.128750 0.00000 -1.9846 1.9113 -1.1653 2.9916 -238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780 -5.9540 -0.0942 6.0482 7.3182 -20.6271 19.1780 -416.8632 26.9570 -105.7972 -109.0648 24.4343 -113.0461 -133.5764 29.4908 -53.6081 77.3785 -11813.5709 -5750.8052 -4081.6431 237.3786 -230.6173 20.8021 428.9386 -92.4644 182.7393 -2860.5832 -2676.9234 -1730.1673 318.4887 -17.3225 98.6122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-23T00:00:00.000 0 Electronic spectrum TralomethrinCONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-11427.0979351 RMSD=1.437e-10 PG=C01 [X(C22H19Br4N1O3)] 0 3.0763817769 0.8939373783 -1.063718553 0 0.6739947362 1.3727150384 1.5858084046 0 1.0224263485 -1.7477539825 2.292791785 0 3.5735777414 0.1741180541 2.3348196614 0 -1.8402967886 -1.7636272838 -0.7933358739 0 -1.2928231131 -3.9128106799 -0.3638387739 0 -3.8787731481 2.7573333115 -1.4094955679 0 -4.2038081525 -3.1385137506 -2.7944992775 0 0.9177788342 -1.6259046953 -2.192732969 0 0.886433733 -0.9278065767 -0.858426593 0 0.436948408 -2.3811513545 -0.9484660852 0 2.1218128656 -0.5715876856 -0.0797485029 0 2.2309052943 -2.1139429918 -2.7801224872 0 -0.0624319746 -1.1475590203 -3.247895296 0 -0.9586296258 -2.7972000145 -0.6733440507 0 1.8726666957 -0.186367862 1.397267075 0 -3.2411466164 -2.0587824515 -0.6026568242 0 -3.938354902 -0.7500931698 -0.2896657117 0 -3.7756097466 -2.6790194926 -1.8284894338 0 -3.5932298322 0.3824503471 -1.0248586994 0 -4.9043489389 -0.6774369543 0.7103453331 0 -4.1928896638 1.6025491305 -0.7316973613 0 -5.5270823731 0.5459713338 0.9684095167 0 -5.1732242497 1.6880681792 0.2590776499 0 -2.6394907475 2.8299174347 -2.0362739232 0 -2.6028622966 3.0547909231 -3.4066990193 0 -1.4656835613 2.713211654 -1.2935976029 0 -1.3655726428 3.157193443 -4.0447703525 0 -0.2372547568 2.8054569257 -1.9397282696 0 -0.1840490749 3.0264066479 -3.317115006 0 0.0835678703 -0.2088819421 -0.751675908 0 1.1296519028 -3.1284437268 -0.5827283564 0 2.847927514 -1.3814771466 -0.0680099383 0 2.7169348035 -1.3109033243 -3.3389718726 0 2.9330693674 -2.4676078433 -2.0225746213 0 2.0398696387 -2.9432305685 -3.4665340083 0 -0.9944427501 -0.7909076288 -2.8157045481 0 0.3845612678 -0.3232868502 -3.8101231182 0 -0.2968377941 -1.9543889949 -3.9479955471 0 -3.3542886194 -2.7730386376 0.2159399764 0 -2.8450787278 0.3196689426 -1.8015935164 0 -5.1684227885 -1.5578601943 1.2848055474 0 -6.281519922 0.6121032061 1.7435141209 0 -5.6318336058 2.6476813825 0.4628379394 0 -3.5338394085 3.1395898429 -3.9535273783 0 -1.5251385881 2.532001462 -0.2277453199 0 -1.3299675678 3.3312275779 -5.1141390894 0 0.6759299029 2.6993723989 -1.3676558609 0 0.7748026985 3.0968228387 -3.8172703276 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0764,.8939,-1.0637;.674,1.3727,1.5858;1.0224,-1.7478,2.2928;3.5736,.1741,2.3348;-1.8403,-1.7636,-.7933;-1.2928,-3.9128,-.3638;-3.8788,2.7573,-1.4095;-4.2038,-3.1385,-2.7945;.9178,-1.6259,-2.1927;.8864,-.9278,-.8584;.4369,-2.3812,-.9485;2.1218,-.5716,-.0797;2.2309,-2.1139,-2.7801;-.0624,-1.1476,-3.2479;-.9586,-2.7972,-.6733;1.8727,-.1864,1.3973;-3.2411,-2.0588,-.6027;-3.9384,-.7501,-.2897;-3.7756,-2.679,-1.8285;-3.5932,.3825,-1.0249;-4.9043,-.6774,.7103;-4.1929,1.6025,-.7317;-5.5271,.546,.9684;-5.1732,1.6881,.2591;-2.6395,2.8299,-2.0363;-2.6029,3.0548,-3.4067;-1.4657,2.7132,-1.2936;-1.3656,3.1572,-4.0448;-.2373,2.8055,-1.9397;-.184,3.0264,-3.3171;.0836,-.2089,-.7517;1.1297,-3.1284,-.5827;2.8479,-1.3815,-.068;2.7169,-1.3109,-3.339;2.9331,-2.4676,-2.0226;2.0399,-2.9432,-3.4665;-.9944,-.7909,-2.8157;.3846,-.3233,-3.8101;-.2968,-1.9544,-3.948;-3.3543,-2.773,.2159;-2.8451,.3197,-1.8016;-5.1684,-1.5579,1.2848;-6.2815,.6121,1.7435;-5.6318,2.6477,.4628;-3.5338,3.1396,-3.9535;-1.5251,2.532,-.2277;-1.33,3.3312,-5.1141;.6759,2.6994,-1.3677;.7748,3.0968,-3.8173; 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 Tralomethrin CONF29 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 48 49 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 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 24.5000000 24.5000000 24.5000000 24.5000000 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 1633 A 1445 A 1445 2181 1633 161 161 5903.2353112829 49 49 49 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 -0.0772510160 0.000000 3.608419 0.000000 4.739560 3.218471 0.000000 3.509331 3.225715 3.194328 0.000000 5.595488 4.671042 4.209468 6.546010 0.000000 6.533346 5.967100 4.135884 6.904173 2.259023 0.000000 7.208744 5.622874 7.617381 8.731004 4.997412 7.229893 0.000000 8.500437 7.958093 7.424841 9.887931 3.388385 3.870592 6.065055 0.000000 3.504832 4.829961 4.488400 5.549061 3.095846 3.668999 6.544704 5.374082 0.000000 2.856006 3.363304 3.258985 4.316457 2.852699 3.728810 6.049060 5.877599 1.506219 0.000000 4.207861 4.535444 3.354062 5.210356 2.364582 2.383250 6.726219 5.051540 1.532904 1.523928 0.000000 2.006779 2.941185 2.867223 2.914419 4.198628 4.785835 6.989776 7.346595 2.650658 1.503128 2.620679 0.000000 3.564859 5.800182 5.227712 5.761998 4.543647 4.635840 7.933229 6.515788 1.519049 2.628201 2.577721 3.111717 0.000000 4.334800 5.500800 5.677708 6.792209 3.092767 4.180701 5.761281 4.617409 1.517562 2.580348 2.656785 3.890992 2.532214 0.000000 5.482536 5.015718 3.718048 6.198281 1.363821 1.205017 6.318386 3.891912 2.683539 2.633087 1.482035 3.846405 3.883103 3.186346 0.000000 2.944901 1.975627 1.990678 1.975362 4.590489 5.196941 7.044314 7.950448 3.983990 2.571097 3.518640 1.546623 4.614593 5.123088 4.372655 0.000000 6.988726 5.647379 5.163179 7.749521 1.444249 2.700078 4.924686 2.626159 4.473521 4.287359 3.708354 5.589858 5.889631 4.234601 2.400029 5.801441 0.000000 7.246277 5.412715 5.681000 8.010694 2.383859 4.123969 3.682337 3.471197 5.288738 4.861446 4.715681 6.066429 6.791335 4.892022 3.635467 6.077129 1.515497 0.000000 7.765351 6.919029 6.393228 8.915385 2.378008 3.135550 5.453451 1.152243 4.823860 5.073699 4.313793 6.502227 6.107630 4.260020 3.046917 6.965762 1.474113 2.472897 0.000000 6.689308 5.099550 6.070326 7.917953 2.780652 4.917122 2.422715 3.987684 5.074113 4.670317 4.887296 5.870701 6.575217 4.444025 4.144256 6.005520 2.502366 1.393655 3.170439 0.000000 8.325178 6.007285 6.227068 8.674059 3.581799 4.966350 4.164514 4.339538 6.574544 6.004739 5.846688 7.071238 8.072098 6.271590 4.687931 6.829418 2.529492 1.392281 3.424335 2.419365 0.000000 7.311270 5.395389 6.897216 8.471243 4.107266 6.242187 1.375357 5.170391 6.219041 5.676115 6.111649 6.710244 7.698929 5.563724 5.460919 6.672607 3.785210 2.407303 4.439471 1.390747 2.789982 0.000000 8.847046 6.286338 7.064788 9.210177 4.693653 6.291627 3.641631 5.430098 7.499740 6.829534 6.914631 7.800844 9.017373 7.106875 5.894312 7.448257 3.805062 2.405534 4.614203 2.782021 1.396826 2.405575 0.000000 8.392642 6.004135 7.370682 9.116320 4.912248 6.842177 2.367080 5.793099 7.354870 6.694107 7.034966 7.644502 8.860765 6.816145 6.224938 7.379266 4.302836 2.787589 5.038126 2.418577 2.423128 1.396426 1.390235 0.000000 6.112698 5.120752 7.287354 8.047481 4.825377 7.076365 1.390662 6.216443 5.703770 5.285826 6.148418 6.169947 6.979672 4.891787 6.028874 6.422363 5.129974 4.189769 5.628706 2.814725 4.997503 2.370949 4.752128 3.604478 0.000000 6.512500 6.204216 8.288025 8.911326 5.534287 7.715094 2.388567 6.426106 5.981433 5.876220 6.695732 6.822153 7.104486 4.913120 6.664873 7.322128 5.866745 5.096722 6.061573 3.714215 6.014684 3.434069 5.829821 4.681091 1.389235 0.000000 4.898261 3.829639 6.241241 6.708693 4.520253 6.693168 2.416274 6.632701 5.031627 4.356471 5.449005 5.013329 6.259069 4.549060 5.568344 5.176186 5.138248 4.372238 5.890503 3.167195 5.228451 2.997825 5.129188 4.148202 1.393920 2.423850 0.000000 5.808611 6.248809 8.362161 8.601925 5.917066 7.971167 3.663433 7.018168 5.614425 5.649030 6.596169 6.464292 6.505295 4.567721 6.854701 7.161101 6.524747 5.998909 6.691903 4.667068 7.059635 4.624618 7.019161 5.931243 2.400840 1.395889 2.788565 0.000000 3.924473 3.913123 6.342929 6.302234 4.975991 6.980886 3.680234 7.196872 4.586402 4.045880 5.323350 4.519862 5.567636 4.167517 5.789117 4.953617 5.871282 5.390991 6.527772 4.239165 6.398063 4.307363 6.445527 5.517889 2.404300 2.794686 1.391054 2.414130 0.000000 4.500626 5.244959 7.464533 7.362043 5.661894 7.622595 4.166821 7.378200 4.911442 4.777749 5.936145 5.361260 5.704696 4.176311 6.442352 6.064437 6.524820 6.125538 6.904144 4.885433 7.226349 4.978208 7.284661 6.282688 2.776393 2.420638 2.415637 1.393767 1.396010 0.000000 3.204765 2.883381 3.538130 4.674753 2.473909 3.970385 4.993126 5.580095 2.186437 1.082978 2.209606 2.176576 3.514955 2.670869 2.791362 2.796308 3.807632 4.084388 4.706842 3.734052 5.218847 4.644327 5.916747 5.679252 4.277796 4.991755 3.351491 4.926961 3.255862 4.137655 0.000000 4.494514 5.017032 3.191617 5.039025 3.275313 2.555686 7.772402 5.773892 2.212381 2.231136 1.082612 2.788348 2.659043 3.528184 2.116330 3.623295 4.499828 5.605991 5.080895 5.901480 6.639928 7.122776 7.760120 7.977072 7.198701 7.754925 6.431644 7.597441 6.238675 6.861841 3.105910 0.000000 2.494221 3.879004 3.006659 2.952970 4.759368 4.862199 8.011107 7.761952 2.880914 2.162876 2.754518 1.087796 2.876244 4.317011 4.106163 2.127547 6.149912 6.819194 6.975253 6.746518 7.822998 7.675806 8.656212 8.594648 7.191778 7.780644 6.072543 7.359873 5.527395 6.259313 3.079621 2.503857 0.000000 3.188621 5.968993 5.897369 5.927144 5.239617 5.630231 7.986037 7.178669 2.156398 3.106542 3.472504 3.394598 1.092433 2.785652 4.777491 4.940580 6.598900 7.342047 6.804883 6.931143 8.653451 7.939254 9.485006 9.175751 6.894542 6.882159 6.153971 6.093349 5.256381 5.218088 3.852684 3.663304 3.274344 0.000000 3.498561 5.733404 4.774006 5.135743 4.979121 4.764261 8.606804 7.209785 2.190620 2.813351 2.718787 2.833302 1.091784 3.495278 4.132115 4.245448 6.348563 7.291728 6.714815 7.191026 8.491095 8.307336 9.465823 9.390824 7.688783 7.940984 6.835300 7.362472 6.153294 6.447981 3.851842 2.400453 2.237689 1.765667 0.000000 4.644538 6.783743 5.969438 6.762088 4.857277 4.655496 8.471019 6.282776 2.148722 3.492073 3.037426 4.135423 1.093331 2.773430 4.100516 5.593283 6.072329 7.116285 6.047545 6.982388 8.414411 8.184787 9.439386 9.346541 7.567780 7.585170 7.000421 7.010461 6.368975 6.372182 4.321369 3.029709 3.826486 1.771774 1.763247 0.000000 4.741284 5.180566 5.574948 6.951689 2.398255 3.980823 4.784015 3.976397 2.177592 2.717973 2.839777 4.152662 3.486339 1.087489 2.935336 5.131756 3.398936 3.879324 3.503491 3.367134 5.266239 4.505750 6.054055 5.749941 4.052662 4.210188 3.849380 4.151607 3.778162 3.934468 2.400224 3.868079 4.760505 3.783983 4.343470 3.776655 0.000000 4.033642 5.663592 6.299329 6.941006 4.015667 5.251207 5.781804 5.478150 2.144081 3.054477 3.525143 4.122547 2.770620 1.093310 4.214711 5.417575 5.142523 5.591367 5.175265 4.906993 6.966536 5.842825 7.650981 7.175857 4.715308 4.527567 4.356217 3.902790 3.697847 3.433194 3.075351 4.340523 4.603406 2.576303 3.779991 3.118045 1.763289 0.000000 5.273578 6.529558 6.382052 7.680132 3.517177 4.203996 6.440075 4.242302 2.159663 3.464021 3.117330 4.767111 2.789063 1.093646 3.445525 6.033613 4.457706 5.300411 4.137542 4.987158 6.675321 6.178641 7.601204 7.399061 5.659708 5.540996 5.495318 5.223010 5.166510 5.021858 3.661688 3.839049 5.027133 3.141307 3.795120 2.582598 1.767038 1.773079 0.000000 7.512507 5.940613 4.951783 7.821171 2.080798 2.425874 5.788103 3.149286 5.036684 4.747933 3.985335 5.909442 6.372220 5.047441 2.555502 5.950417 1.092275 2.165428 2.089508 3.399086 2.653049 4.554891 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7.697840 8.774403 8.264629 4.815806 5.231247 6.035464 7.237118 3.613470 7.223436 6.811330 4.914045 0.000000 4.955411 3.077192 5.582070 6.174404 4.344151 6.450434 2.643275 6.776300 5.207418 4.264236 5.339316 4.791077 6.496714 4.979958 5.377721 4.644920 4.915337 4.074260 5.897605 3.087549 4.753901 2.869625 4.625003 3.775943 2.145067 3.397138 1.082780 3.871176 2.159701 3.403992 3.221006 6.262153 5.870651 6.514817 6.934921 7.292270 4.245103 4.963170 5.956231 5.629040 3.018883 5.682279 5.495001 4.165961 4.276154 0.000000 6.462368 7.262295 9.283988 9.460396 6.699800 8.662726 4.533227 7.449647 6.177389 6.415832 7.287393 7.245126 6.912115 5.014882 7.577346 8.064041 7.284112 6.836403 7.273220 5.526288 7.922765 5.512753 7.897520 6.807500 3.382221 2.147564 3.872583 1.084023 3.398138 2.152984 5.793233 8.265033 8.070180 6.409213 7.833119 7.310214 4.731530 4.242115 5.510444 8.352825 4.726310 8.920953 8.884757 7.076437 2.498158 4.955169 0.000000 3.018964 3.237742 5.770257 5.336815 5.155541 6.971700 4.555264 7.741359 4.409905 3.668795 5.103387 3.801113 5.251763 4.345039 5.776345 4.171867 6.210374 5.861101 6.996833 4.869431 6.845469 5.031190 6.969340 6.154803 3.384687 3.877434 2.142938 3.397687 1.082787 2.155668 3.031215 5.897916 4.802081 4.912647 5.676379 6.172891 4.131470 3.897052 5.409429 6.978375 4.271861 7.701691 7.902036 6.568201 4.960109 2.484373 4.296394 0.000000 4.210940 5.672387 7.801545 7.363665 6.293401 8.083083 5.250562 8.044380 4.996371 4.996485 6.192930 5.407471 5.508901 4.363477 6.901345 6.259077 7.282984 7.032539 7.617208 5.851930 8.185176 6.035858 8.314044 7.347124 3.860128 3.402787 3.396448 2.153278 2.152747 1.083748 4.561070 7.024395 6.197578 4.840320 6.232330 6.181072 4.387233 3.442309 5.165292 8.232342 4.987893 9.111486 9.321365 7.717904 4.311008 4.300400 2.483319 2.483617 0.000000 C22H19Br4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5183,1.9928,1.0733;-1.2397,.4919,-1.9488;-2.0723,-2.3679,-.7294;-4.2957,-.1056,-1.1069;1.7196,-1.659,.9554;.8829,-3.5201,1.9248;4.1937,1.8843,-1.554;4.5392,-2.476,2.6475;-.3027,-.1464,2.7462;-.7129,-.2087,1.2982;-.3792,-1.5013,2.0332;-2.1164,.0427,.8225;-1.3387,.0723,3.8353;1.0336,.5007,3.0602;.7771,-2.3495,1.659;-2.4029,-.4074,-.6292;2.9216,-2.367,.5816;3.5548,-1.6047,-.5651;3.8214,-2.4406,1.7469;3.5981,-.2133,-.4983;4.0836,-2.2773,-1.6634;4.1412,.51,-1.5547;4.6614,-1.5405,-2.7;4.6878,-.1512,-2.6565;3.2852,2.572,-.7568;3.7773,3.4259,.2223;1.9144,2.4284,-.965;2.8771,4.1434,1.0119;1.0246,3.1389,-.1659;1.5036,3.9972,.8254;.0476,.1305,.6058;-1.2151,-2.1195,2.3349;-2.857,-.4496,1.4489;-1.5174,1.1405,3.9783;-2.2975,-.4012,3.6149;-.9734,-.344,4.7779;1.7641,.3467,2.2695;.894,1.578,3.1838;1.4459,.0983,3.9898;2.666,-3.3868,.2854;3.1888,.3032,.3577;4.045,-3.3592,-1.7166;5.0774,-2.0551,-3.5582;5.1129,.434,-3.4625;4.8482,3.5131,.358;1.5598,1.7508,-1.7315;3.2545,4.8104,1.7786;-.0409,3.0171,-.315;.8074,4.5485,1.4466; 0.1228023 0.0719056 0.0649145 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= 1445 RedAO= T EigKep= 1.01D-06 NBF= 1445 NBsUse= 1439 1.00D-06 EigRej= 8.22D-07 NBFU= 1439 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= 1598 1598 1598 1598 1598 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.1030880176 -11427.1888642729 -0.085776255284 -11427.1878297131 0.001034559740 -11427.1894548500 -0.001625136840 -11427.1894950289 -0.000040178889 -11427.1895021116 -0.000007082694 -11427.1895035738 -0.000001462242 -11427.1895038100 -0.000000236236 -11427.1895038317 -0.000000021621 -11427.1895038348 -0.000000003140 -11427.1895038330 0.000000001761 -11427.1895038350 -0.000000001928 -11427.1895038 12 1.140976259442e+04 -3.904650318131e+04 1.030639302278e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410216686 LenY= 1407548364 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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3.41855 3.42161 3.42628 3.43170 3.43584 3.44238 3.44606 3.45491 3.45877 3.46273 3.47508 3.48080 3.48755 3.49369 3.50174 3.50783 3.51477 3.51821 3.52356 3.52647 3.53038 3.53548 3.54256 3.55268 3.55443 3.56060 3.56943 3.57533 3.58289 3.58474 3.58922 3.59137 3.59942 3.60358 3.60659 3.61316 3.61480 3.62419 3.62904 3.63592 3.64112 3.65447 3.66384 3.66436 3.66691 3.67084 3.67880 3.68013 3.68362 3.69061 3.69494 3.70161 3.70983 3.71517 3.71977 3.73059 3.73858 3.74116 3.74952 3.75991 3.76683 3.77332 3.78168 3.78378 3.79208 3.79663 3.80020 3.80312 3.80889 3.82380 3.82463 3.83464 3.85301 3.85561 3.86262 3.87672 3.88464 3.89246 3.89931 3.90744 3.91833 3.92237 3.93091 3.95382 3.96437 3.98688 3.99000 3.99669 3.99865 4.01845 4.02136 4.04893 4.07046 4.07250 4.08632 4.10021 4.11342 4.12620 4.13655 4.15375 4.15834 4.16824 4.17957 4.18842 4.19550 4.20337 4.21494 4.22062 4.23447 4.23952 4.24441 4.25067 4.26616 4.27699 4.27734 4.29265 4.29464 4.30203 4.30985 4.31747 4.32059 4.33052 4.33291 4.34523 4.34817 4.35107 4.35988 4.36271 4.37356 4.37712 4.38592 4.39185 4.39885 4.40172 4.41329 4.42023 4.43104 4.43887 4.44132 4.44429 4.45161 4.46166 4.46623 4.47066 4.48004 4.48157 4.49486 4.50262 4.50803 4.51853 4.52413 4.53213 4.53693 4.54385 4.55163 4.55917 4.56413 4.57025 4.58056 4.58476 4.58803 4.59258 4.59966 4.61349 4.61920 4.62775 4.63283 4.64951 4.66105 4.69081 4.70375 4.72014 4.74243 4.74878 4.75686 4.75854 4.76751 4.77152 4.77644 4.81353 4.81686 4.83204 4.84451 4.85306 4.85884 4.87016 4.90419 4.94658 4.96475 4.98570 4.98773 5.01269 5.02125 5.06354 5.08133 5.12767 5.15389 5.16979 5.18830 5.20373 5.22950 5.25344 5.26825 5.32012 5.32957 5.34879 5.38809 5.39358 5.41758 5.44585 5.45960 5.48936 5.50226 5.52166 5.52998 5.55611 5.56908 5.57413 5.60043 5.63437 5.64454 5.68880 5.69813 5.71168 5.71421 5.76625 5.77579 5.78041 5.79258 5.80746 5.82116 5.84491 5.87055 5.88161 5.89667 5.90513 5.90963 5.92980 5.93627 5.94371 5.97598 5.98419 5.99117 6.00682 6.01267 6.10032 6.13618 6.20517 6.24937 6.26799 6.36080 6.46894 6.49700 6.59563 6.65917 6.68359 6.77271 6.82897 6.92056 6.95754 7.00138 7.05752 7.06722 7.08146 7.08559 7.09327 7.09483 7.10278 7.11074 7.12228 7.13334 7.13579 7.16025 7.16461 7.18591 7.19043 7.19549 7.21468 7.22801 7.24682 7.25236 7.27412 7.27567 7.28432 7.29156 7.30190 7.30574 7.31197 7.31950 7.32753 7.32919 7.34109 7.35388 7.36385 7.36966 7.40764 7.41814 7.42303 7.43313 7.43925 7.44519 7.45266 7.45958 7.46291 7.47967 7.49727 7.49880 7.50491 7.52633 7.52941 7.55058 7.55720 7.57313 7.59629 7.59875 7.62544 7.62983 7.63131 7.63817 7.66910 7.66983 7.67613 7.68371 7.68904 7.69801 7.70801 7.71561 7.73030 7.73895 7.74420 7.76021 7.79675 7.80132 7.81350 7.82694 7.83801 7.85725 7.85917 7.87683 7.88422 7.90686 7.93695 7.94138 7.94648 7.96034 7.96571 7.96989 7.98022 7.99542 8.01144 8.01692 8.01958 8.02952 8.04763 8.06161 8.07563 8.08354 8.10624 8.10991 8.11436 8.13792 8.18644 8.21853 8.24918 8.26161 8.27622 8.28959 8.29336 8.30666 8.36864 8.37730 8.41525 8.45665 8.46385 8.49432 8.51730 8.57471 8.57962 8.59300 8.68800 8.71416 8.71600 8.72323 8.73000 8.75488 8.77064 8.78239 8.79004 8.79998 8.81891 8.82266 8.82550 8.85530 8.88248 8.88699 8.92970 8.94350 8.96737 8.99612 9.03992 9.06498 9.08588 9.11225 9.14542 9.37587 9.38943 10.21493 10.21788 10.89742 10.90760 11.20040 14.41151 14.45074 14.46934 14.48069 14.50006 14.51570 14.59696 14.63039 14.69625 14.81849 14.96843 15.04683 15.10568 15.12672 15.22924 23.95623 23.96636 24.09763 24.33512 24.34598 24.44249 24.54452 24.60097 24.64889 24.72674 24.96101 24.96647 24.97406 24.98528 25.14308 25.27103 25.37609 25.38748 25.39933 25.40798 25.79638 25.80494 37.02356 48.20177 48.27096 48.29053 48.34818 50.24683 50.29615 50.51028 289.83027 289.87839 289.89078 289.94496 289.96054 290.00591 290.01809 290.02726 290.29640 290.32322 290.34844 290.378841021 .06317 1021.151331021 .173821021 .24642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Br Br Br Br 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 -0.069251 0.043034 0.084548 0.074712 -0.197434 -0.685628 -0.794789 -1.126423 0.105880 0.138480 -0.205838 -0.229504 -0.342829 -0.506848 0.419291 -0.511791 0.468056 1.037387 0.746665 -0.529858 -0.794253 0.281717 -0.018552 -0.263127 0.203501 -0.303757 0.027889 -0.104821 0.357169 -0.499803 0.232451 0.156503 0.200648 0.160557 0.146861 0.152749 0.239297 0.161498 0.159047 0.165762 0.248421 0.138633 0.137701 0.144315 0.146962 0.157854 0.136109 0.175458 0.135354 -0.00000 -1.9943 1.9847 -1.2933 3.0966 -237.5632 -232.1317 -225.7830 7.8398 -20.6172 18.7198 -5.7372 -0.3057 6.0430 7.8398 -20.6172 18.7198 -413.1537 27.0919 -106.1054 -109.1027 25.9867 -113.6103 -134.5575 29.1325 -54.6799 75.5150 -11792.7481 -5746.6230 -4079.6569 246.0795 -236.6457 26.1747 415.4035 -86.9164 179.3789 -2855.6555 -2674.2782 -1727.1757 310.5781 -18.8746 101.2669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-23T00:00:00.000 0 Single Point Tralomethrin CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-11427.1895038 RMSD=4.202e-09 Dipole=0.7933378,0.8666534,0.322124 Quadrupole=3.5495924,-9.3828937,5.8333013,-11.6028561,-14.873881,-7.6589779 PG=C01 [X(C22H19Br4N1O3)] 0 3.0763817769 0.8939373783 -1.063718553 0 0.6739947362 1.3727150384 1.5858084046 0 1.0224263485 -1.7477539825 2.292791785 0 3.5735777414 0.1741180541 2.3348196614 0 -1.8402967886 -1.7636272838 -0.7933358739 0 -1.2928231131 -3.9128106799 -0.3638387739 0 -3.8787731481 2.7573333115 -1.4094955679 0 -4.2038081525 -3.1385137506 -2.7944992775 0 0.9177788342 -1.6259046953 -2.192732969 0 0.886433733 -0.9278065767 -0.858426593 0 0.436948408 -2.3811513545 -0.9484660852 0 2.1218128656 -0.5715876856 -0.0797485029 0 2.2309052943 -2.1139429918 -2.7801224872 0 -0.0624319746 -1.1475590203 -3.247895296 0 -0.9586296258 -2.7972000145 -0.6733440507 0 1.8726666957 -0.186367862 1.397267075 0 -3.2411466164 -2.0587824515 -0.6026568242 0 -3.938354902 -0.7500931698 -0.2896657117 0 -3.7756097466 -2.6790194926 -1.8284894338 0 -3.5932298322 0.3824503471 -1.0248586994 0 -4.9043489389 -0.6774369543 0.7103453331 0 -4.1928896638 1.6025491305 -0.7316973613 0 -5.5270823731 0.5459713338 0.9684095167 0 -5.1732242497 1.6880681792 0.2590776499 0 -2.6394907475 2.8299174347 -2.0362739232 0 -2.6028622966 3.0547909231 -3.4066990193 0 -1.4656835613 2.713211654 -1.2935976029 0 -1.3655726428 3.157193443 -4.0447703525 0 -0.2372547568 2.8054569257 -1.9397282696 0 -0.1840490749 3.0264066479 -3.317115006 0 0.0835678703 -0.2088819421 -0.751675908 0 1.1296519028 -3.1284437268 -0.5827283564 0 2.847927514 -1.3814771466 -0.0680099383 0 2.7169348035 -1.3109033243 -3.3389718726 0 2.9330693674 -2.4676078433 -2.0225746213 0 2.0398696387 -2.9432305685 -3.4665340083 0 -0.9944427501 -0.7909076288 -2.8157045481 0 0.3845612678 -0.3232868502 -3.8101231182 0 -0.2968377941 -1.9543889949 -3.9479955471 0 -3.3542886194 -2.7730386376 0.2159399764 0 -2.8450787278 0.3196689426 -1.8015935164 0 -5.1684227885 -1.5578601943 1.2848055474 0 -6.281519922 0.6121032061 1.7435141209 0 -5.6318336058 2.6476813825 0.4628379394 0 -3.5338394085 3.1395898429 -3.9535273783 0 -1.5251385881 2.532001462 -0.2277453199 0 -1.3299675678 3.3312275779 -5.1141390894 0 0.6759299029 2.6993723989 -1.3676558609 0 0.7748026985 3.0968228387 -3.8172703276