Gaussian 16 GINC-ESTREMERA APULGAR Optimization Triflumezopyrim CONF6 gas EM64L-G16RevC.01 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9922,1.9289,-.5329;5.3477,.2963,-1.7749;4.2705,2.1514,-1.8043;-.0278,1.2956,-.7563;.7769,-2.7206,1.556;-1.5887,-.3474,-.6777;-1.223,-2.3092,.5105;-4.3422,2.4001,1.1053;-5.8415,1.8037,-.6211;-2.0379,-1.5327,-.2416;.5563,-.6562,.4203;-2.4399,.4893,-1.5139;-.2875,.1808,-.3504;.1719,-1.9106,.8899;1.9079,-.1703,.7609;-3.3295,-2.0154,-.5334;-1.6261,-3.5186,.9702;-3.5536,1.1561,-.7595;2.7515,.342,-.2201;-3.7326,-3.2357,-.067;2.3746,-.2192,2.0737;-2.8636,-4.0133,.7052;4.0251,.7934,.1008;3.6434,.23,2.3928;4.4781,.7382,1.4106;-3.3575,1.8011,.4573;-4.8471,1.2041,-1.2558;4.9096,1.2971,-.998;-5.5369,2.3699,.5348;-2.8337,-.1002,-2.3451;-1.7833,1.2431,-1.9444;-4.0113,-1.4157,-1.1118;-.8808,-4.0364,1.5544;2.4077,.3853,-1.2444;-4.7284,-3.5894,-.2964;1.7377,-.6079,2.8559;-3.151,-4.9796,1.09;3.986,.187,3.4178;5.4664,1.0877,1.6734;-2.3767,1.8402,.9204;-5.0927,.7385,-2.2082;-6.3444,2.8592,1.0673; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529903/Gau-1679873.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529903/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF6/opt- #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 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 -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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.337 1.3405 1.3373 1.2145 1.2107 1.3405 1.4573 1.442 1.3538 1.4995 1.3552 1.3223 1.3242 1.3233 1.3227 1.4094 1.4165 1.3935 1.4761 1.5013 1.0925 1.0885 1.3915 1.3942 1.3672 1.0765 1.3589 1.0793 1.391 1.3863 1.3888 1.0813 1.3987 1.0814 1.3833 1.0809 1.0791 1.3871 1.4977 1.3855 1.0817 1.0807 1.0853 1.0882 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.9076 123.5329 116.5536 123.2316 121.4222 115.3458 116.7698 116.106 119.0932 122.8604 118.0463 123.428 118.455 118.1121 113.5749 109.7105 105.7928 110.7728 109.7955 106.8696 116.9562 126.6424 116.4006 115.2253 130.5268 114.2465 120.9061 120.8071 118.2861 120.3532 120.0554 119.5827 121.9805 113.9788 124.0407 122.7457 121.8422 115.3838 120.8458 119.3254 119.8286 120.0908 119.4167 120.4918 120.8483 119.789 119.362 118.1066 119.9372 121.956 120.3129 118.7749 120.8834 120.5466 119.7486 119.7046 119.1602 121.0261 119.8134 122.2562 116.5913 121.1517 123.032 116.3649 120.6031 106.8437 107.1425 112.4497 106.4798 111.5388 112.0227 126.4443 116.7504 116.8052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 178.605 -1.2671 -2.3136 177.8143 74.0221 -50.5454 -165.4858 -105.1219 130.3106 15.3702 -176.5097 3.1865 2.6001 -177.7036 0.1117 179.99 -179.6545 0.2237 -179.3542 1.0265 0.4251 -179.1942 -0.1359 179.8434 -179.9195 0.0597 -0.5552 179.1338 -0.2435 179.8716 0.0848 -179.883 0.4762 -179.639 179.6947 -1.3795 -0.1786 178.7472 177.7597 -1.9028 -1.4129 178.9245 -179.5694 -0.0224 -0.3941 179.1529 -50.0215 130.3047 130.7614 -48.9124 46.1168 -135.9124 170.1095 -11.9196 -72.0901 105.8807 -179.7175 0.1553 -0.0357 179.8371 179.6884 -0.6216 0.0062 179.6963 0.0447 179.7422 -178.8862 0.8112 -0.0054 -179.8522 -179.9826 0.1707 179.1161 -0.559 1.024 -178.6511 -178.8914 1.075 -0.7805 179.1859 0.0963 178.163 -179.7759 -1.7092 0.0479 179.8914 -179.6462 0.1972 -0.0373 179.7824 -179.7286 0.091 -0.1253 -179.9064 -178.1506 2.0682 168.1101 -71.8805 47.3698 -13.8347 106.1747 -134.575 0.0962 179.8801 -179.7235 0.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2669.4453099707 42 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= 716 RedAO= T EigKep= 1.26D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.17D-07 NBFU= 712 Berny optimization. local minimum Step number 20 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00238 0.00548 0.00937 0.01202 0.01271 0.01477 0.01599 0.01623 0.01741 0.01839 0.01936 0.02018 0.02174 0.02199 0.02206 0.02239 0.02246 0.02252 0.02266 0.02269 0.02290 0.02299 0.02311 0.02341 0.02382 0.02393 0.02430 0.02458 0.02504 0.02608 0.02679 0.02705 0.03616 0.05053 0.06023 0.06974 0.10169 0.10578 0.11056 0.13343 0.15055 0.15602 0.15947 0.15975 0.16000 0.16001 0.16004 0.16021 0.16040 0.16071 0.16099 0.20936 0.21944 0.22046 0.22345 0.22688 0.22853 0.23171 0.23381 0.23542 0.24271 0.24536 0.24646 0.24866 0.24904 0.24984 0.25011 0.25175 0.25306 0.26123 0.26622 0.27336 0.31676 0.32553 0.32880 0.34339 0.34577 0.34768 0.35044 0.35178 0.35427 0.35528 0.35604 0.35801 0.35835 0.35927 0.36021 0.36106 0.36467 0.36815 0.37003 0.37614 0.41290 0.42496 0.43381 0.43785 0.44343 0.44669 0.45561 0.46488 0.46654 0.47388 0.48026 0.48253 0.48771 0.49137 0.50970 0.53588 0.53744 0.54938 0.56980 0.57167 0.57801 0.58774 0.60052 0.61002 0.61617 0.97211 0.99544 -3.90315431e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.56168 2.57401 2.55452 2.31510 2.30316 2.55312 2.78838 2.75445 2.58452 2.87836 2.57952 2.52066 2.52566 2.52364 2.52131 2.67396 2.69679 2.65295 2.80476 2.85256 2.06252 2.05784 2.65029 2.65136 2.59823 2.03539 2.58201 2.04263 2.64397 2.63066 2.62842 2.04066 2.65547 2.04742 2.63060 2.04308 2.04271 2.63650 2.83932 2.62765 2.04813 2.04602 2.05213 2.05822 2.05132 2.10285 2.15808 2.02105 2.15515 2.11451 2.01353 2.03169 2.02218 2.06619 2.15430 2.06268 2.14047 2.07330 2.06928 1.97790 1.90557 1.83556 1.94034 1.91523 1.88431 2.03011 2.20942 2.04365 2.00515 2.27984 1.99815 2.10656 2.11461 2.06200 2.10047 2.08630 2.09621 2.12701 1.97671 2.17946 2.12779 2.13401 2.02124 2.10320 2.09548 2.08437 2.09562 2.08581 2.10173 2.11183 2.08638 2.08496 2.06589 2.09071 2.12656 2.11165 2.08750 2.08300 2.10376 2.08777 2.09165 2.07390 2.09857 2.11068 2.13334 2.04606 2.10374 2.14566 2.02980 2.10772 1.85262 1.86909 1.95905 1.85641 1.95060 1.96856 2.21215 2.03531 2.03573 3.10758 -0.03735 -0.08886 3.04940 1.37839 -0.79461 -2.81282 -1.71250 2.39769 0.37948 -3.02633 0.11190 0.06277 -3.08218 0.01579 -3.12265 -3.12439 0.02036 -3.12194 0.02946 0.01831 -3.11348 -0.00883 3.13367 3.13406 -0.00661 -0.00735 3.12478 -0.00535 3.13824 0.00143 -3.13671 0.00828 -3.13531 3.12776 -0.03506 -0.01716 3.10320 3.07723 -0.06061 -0.04599 3.09936 -3.13347 -0.00359 -0.01021 3.11966 -0.69841 2.44970 2.46080 -0.67427 0.92777 -2.23373 3.08180 -0.07970 -1.11814 2.00355 -3.13505 0.02436 0.00021 -3.12356 3.14090 0.00650 0.00567 -3.12874 0.00247 3.13689 -3.11777 0.01666 -0.00638 -3.13977 3.13419 0.00080 3.13845 0.00662 0.01555 -3.11627 -3.13530 0.00269 -0.01248 3.12552 -0.00362 3.08869 3.12026 -0.07061 0.00929 -3.14068 -3.12507 0.00815 -0.00825 3.13238 3.12617 -0.01639 0.00116 -3.13227 -3.09129 0.05847 2.58425 -1.61973 0.47096 -0.60581 1.47341 -2.71910 0.00472 3.13809 -3.13590 -0.00253 -0.00000 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-0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00007 0.00011 -0.00001 0.00002 -0.00012 -0.00012 -0.00004 -0.00004 0.00008 0.00009 0.00000 0.00001 -0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00016 0.00002 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00022 -0.00003 -0.00025 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00021 0.00025 -0.00005 -0.00002 -0.00004 -0.00026 -0.00023 -0.00026 0.00001 -0.00003 0.00002 -0.00002 2.56168 2.57401 2.55452 2.31511 2.30316 2.55312 2.78838 2.75443 2.58451 2.87839 2.57950 2.52067 2.52564 2.52364 2.52131 2.67395 2.69678 2.65293 2.80475 2.85256 2.06252 2.05783 2.65028 2.65135 2.59823 2.03539 2.58201 2.04263 2.64395 2.63066 2.62844 2.04065 2.65546 2.04742 2.63059 2.04308 2.04271 2.63651 2.83930 2.62765 2.04813 2.04602 2.05213 2.05822 2.05132 2.10285 2.15808 2.02106 2.15514 2.11451 2.01354 2.03170 2.02218 2.06619 2.15431 2.06268 2.14048 2.07330 2.06926 1.97792 1.90556 1.83557 1.94033 1.91522 1.88431 2.03014 2.20939 2.04365 2.00517 2.27983 1.99814 2.10658 2.11458 2.06201 2.10047 2.08632 2.09620 2.12701 1.97673 2.17945 2.12781 2.13398 2.02123 2.10320 2.09550 2.08435 2.09562 2.08581 2.10173 2.11183 2.08638 2.08496 2.06589 2.09071 2.12656 2.11164 2.08750 2.08299 2.10376 2.08777 2.09165 2.07391 2.09857 2.11068 2.13334 2.04605 2.10376 2.14566 2.02980 2.10772 1.85262 1.86907 1.95909 1.85639 1.95059 1.96857 2.21214 2.03532 2.03573 3.10744 -0.03749 -0.08893 3.04932 1.37848 -0.79451 -2.81272 -1.71246 2.39773 0.37952 -3.02630 0.11190 0.06286 -3.08212 0.01584 -3.12259 -3.12437 0.02039 -3.12190 0.02950 0.01838 -3.11341 -0.00884 3.13367 3.13403 -0.00664 -0.00736 3.12479 -0.00533 3.13823 0.00142 -3.13671 0.00827 -3.13529 3.12774 -0.03510 -0.01718 3.10316 3.07729 -0.06051 -0.04600 3.09938 -3.13359 -0.00371 -0.01025 3.11962 -0.69833 2.44979 2.46081 -0.67426 0.92764 -2.23387 3.08166 -0.07985 -1.11828 2.00339 -3.13504 0.02441 0.00022 -3.12352 3.14089 0.00650 0.00566 -3.12873 0.00247 3.13689 -3.11775 0.01666 -0.00639 -3.13977 3.13417 0.00079 3.13844 0.00660 0.01555 -3.11629 -3.13528 0.00270 -0.01246 3.12552 -0.00363 3.08847 3.12022 -0.07086 0.00931 -3.14067 -3.12504 0.00816 -0.00825 3.13237 3.12615 -0.01642 0.00115 -3.13224 -3.09107 0.05872 2.58420 -1.61974 0.47091 -0.60607 1.47317 -2.71936 0.00473 3.13806 -3.13588 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000559 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.157466e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3556 1.3621 1.3518 1.2251 1.2188 1.3511 1.4755 1.4576 1.3677 1.5232 1.365 1.3339 1.3365 1.3355 1.3342 1.415 1.4271 1.4039 1.4842 1.5095 1.0914 1.089 1.4025 1.403 1.3749 1.0771 1.3663 1.0809 1.3991 1.3921 1.3909 1.0799 1.4052 1.0834 1.3921 1.0812 1.081 1.3952 1.5025 1.3905 1.0838 1.0827 1.0859 1.0892 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.4847 123.6489 115.7978 123.4808 121.1523 115.3669 116.4072 115.8624 118.3842 123.4324 118.1831 122.6398 118.7911 118.561 113.3256 109.1811 105.1699 111.1734 109.7347 107.9629 116.3167 126.5902 117.0927 114.8866 130.6251 114.4854 120.6972 121.158 118.1438 120.3482 119.5364 120.1041 121.8685 113.2574 124.8741 121.9131 122.2695 115.8083 120.5044 120.0624 119.4255 120.0703 119.508 120.4204 120.9991 119.5405 119.4591 118.3667 119.7889 121.8426 120.9888 119.6048 119.3469 120.5366 119.6205 119.8429 118.8258 120.2393 120.9332 122.2316 117.2306 120.5355 122.9373 116.299 120.7634 106.1471 107.0912 112.2456 106.3647 111.7609 112.7904 126.7468 116.6145 116.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 178.051 -2.1401 -5.0912 174.7176 78.9761 -45.5276 -161.1624 -98.1188 137.3775 21.7427 -173.396 6.4113 3.5965 -176.5962 0.9045 -178.9145 -179.0144 1.1666 -178.874 1.6878 1.0492 -178.3891 -0.5062 179.5463 179.5687 -0.3788 -0.421 179.0369 -0.3067 179.808 0.0819 -179.7204 0.4746 -179.6401 179.2077 -2.0089 -0.9831 177.8003 176.3121 -3.4728 -2.6349 177.5803 -179.5344 -0.2058 -0.5852 178.7434 -40.0161 140.3576 140.9935 -38.6328 53.1575 -127.9831 176.574 -4.5666 -64.0646 114.7949 -179.6253 1.3959 0.0121 -178.9667 179.9605 0.3722 0.3249 -179.2634 0.1414 179.7307 -178.635 0.9543 -0.3654 -179.8954 179.5758 0.0458 179.82 0.3796 0.8912 -178.5492 -179.6394 0.1544 -0.7148 179.079 -0.2076 176.9692 178.7776 -4.0456 0.5325 -179.9477 -179.0531 0.4667 -0.4725 179.472 179.1162 -0.9393 0.0663 -179.466 -177.1177 3.3501 148.0663 -92.8035 26.9838 -34.7102 84.4199 -155.7928 0.2707 179.7995 -179.6737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456852085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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6.261553 7.241014 6.656134 7.143287 8.449287 8.117216 5.888452 6.408431 4.895917 0.000000 3.899823 3.342837 2.441437 2.430334 4.675161 4.059644 4.967282 6.950581 8.133327 5.002274 2.722767 4.738161 2.756443 3.972631 2.156476 6.331716 6.203882 5.776827 1.079868 7.348513 3.391655 7.300549 2.139287 3.861472 3.396016 5.738989 7.110710 2.689827 7.992742 5.388403 4.136985 6.695452 6.369819 0.000000 12.114610 11.363130 10.732295 6.834038 5.914442 4.558974 3.839135 6.545776 5.649663 3.400837 6.141677 4.893502 5.864641 5.358428 7.603504 2.128784 3.367507 5.079810 8.542565 1.083450 8.261241 2.165703 9.887625 9.649665 10.399201 5.946147 4.946040 10.957086 6.358482 4.467934 5.937268 2.448880 4.315386 8.347003 0.000000 6.018921 5.952561 6.025009 4.619388 2.443028 4.982820 4.121962 7.262284 8.823091 5.040131 2.724032 6.316811 3.988235 2.740297 2.152483 6.324836 4.757799 6.842347 3.389379 6.756012 1.081151 6.072322 3.851625 2.141740 3.390182 6.395387 8.105563 5.352824 8.387452 7.076716 6.420723 7.128181 4.354393 4.291675 7.812946 0.000000 11.738572 10.881395 10.693015 7.284659 4.586759 5.223612 3.359267 7.835062 7.586828 3.874496 5.779739 6.154077 6.105526 4.563269 7.044361 3.397568 2.121994 6.568492 8.180551 2.178500 7.358855 1.080953 9.383084 8.683118 9.621041 7.133741 6.856655 10.607613 7.991929 5.980393 7.084948 4.294794 2.521925 8.257571 2.524168 6.720340 0.000000 4.829147 5.189680 5.713977 6.036634 4.636353 7.044923 6.487358 9.014047 10.819382 7.332902 4.659656 8.246607 5.791798 5.013572 3.409476 8.679035 7.145650 8.795306 3.865640 9.180754 2.145668 8.485866 3.383639 1.083824 2.146632 8.203591 10.133973 4.645691 10.255663 9.065558 8.101017 9.424016 6.647190 4.945245 10.247375 2.459499 9.097588 0.000000 2.513724 3.229516 3.960266 6.045617 6.107704 7.626916 7.662095 9.690513 11.466865 8.250467 5.388036 8.585947 6.201828 6.184359 3.903832 9.664280 8.568470 9.295040 3.403626 10.399130 3.401846 9.903086 2.154128 2.157196 1.082709 8.776802 10.686586 2.703630 10.956514 9.385955 8.132040 10.259083 8.231955 4.284849 11.476605 4.288731 10.646536 2.486409 0.000000 7.755588 8.087174 6.578555 2.578970 5.775030 2.900610 4.581329 2.069805 3.816335 3.820221 3.885532 2.770542 2.844826 4.690948 4.644082 4.531912 5.744112 2.163499 5.097771 5.714066 5.436605 6.257915 6.171869 6.452971 6.788913 1.085940 3.365554 7.042946 3.249351 3.822906 2.864772 4.426672 6.410051 4.906769 6.424181 5.528959 7.271027 7.198945 7.724194 0.000000 11.069357 10.775246 9.346804 5.307498 7.731220 3.938991 5.544479 3.808038 2.063634 4.197667 6.368925 2.776074 5.171171 6.610063 7.659419 3.563795 6.248192 2.162229 8.065520 4.598422 8.715560 5.891452 9.383969 9.947008 10.260178 3.371167 1.089161 10.067618 3.240286 2.434365 3.469448 2.537171 7.299639 7.496834 4.630469 8.697942 6.765804 10.779358 11.282906 4.298012 0.000000 11.735745 12.169272 10.518184 6.550411 9.100084 6.010913 7.388690 2.065069 2.063302 6.381795 7.708602 5.269551 6.674389 8.096432 8.670525 6.136736 8.095775 3.760052 9.218189 6.981521 9.319667 7.946899 10.286853 10.375751 10.835708 3.244278 3.239463 11.105679 1.085511 5.755261 5.726902 5.528784 8.952326 8.963592 7.099064 9.160896 8.734150 10.976956 11.736841 4.125385 4.117261 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9731,-1.7516,.0839;-5.6982,-.3774,-1.5762;-4.3666,-2.079,-1.3493;-.1855,-1.385,-.3972;-.4255,3.2311,.6358;1.5884,.0022,-.7684;1.5193,2.2556,-.1602;3.5178,-2.8709,1.8237;5.3393,-2.7346,.2863;2.2257,1.1863,-.6379;-.5151,.901,.1389;2.2939,-1.1709,-1.3192;.2182,-.2303,-.3291;.0551,2.1788,.2523;-1.931,.7172,.5442;3.5886,1.3785,-.9661;2.1015,3.4828,-.0246;3.1948,-1.8514,-.3173;-2.7842,-.117,-.1927;4.1696,2.6164,-.8237;-2.4562,1.3758,1.6663;3.4115,3.6994,-.3472;-4.1125,-.2802,.1863;-3.785,1.2017,2.043;-4.6258,.3752,1.3059;2.7283,-2.2659,.935;4.5323,-2.1271,-.5874;-5.0264,-1.1242,-.6563;4.786,-3.0715,1.4527;2.8502,-.8697,-2.2087;1.5071,-1.8561,-1.6312;4.1748,.543,-1.3104;1.4261,4.2359,.3561;-2.4081,-.6519,-1.0521;5.2154,2.7472,-1.0749;-1.8216,2.0337,2.2437;3.8388,4.6848,-.225;-4.1651,1.7147,2.9188;-5.6594,.2327,1.5949;1.691,-2.1106,1.2163;4.9755,-1.8532,-1.5439;5.4323,-3.5607,2.1747; 0.2592956 0.0929927 0.0764563 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.36D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 3.37007655e+00 1.77561233e+00 -7.06497064e-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 9 9 9 8 8 7 7 7 7 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 0.012417350 0.007080891 0.005234949 0.005873979 -0.012865697 -0.010246458 -0.007803454 0.010153615 -0.009895864 0.004493647 0.015493912 -0.005342577 0.009620942 -0.009421321 0.009061556 -0.000675502 0.001104127 -0.002095220 0.002507561 -0.001460888 0.002124517 0.001986583 0.005949969 0.011591949 -0.011635122 -0.000029682 -0.005030141 -0.008173142 -0.001589961 -0.003482957 0.003290044 0.001453113 0.000390302 -0.002397739 0.002943127 -0.007441998 0.001027227 -0.006475133 0.003064055 -0.001573352 0.005558966 -0.002536860 -0.000454329 -0.000170762 -0.000059112 -0.004087251 0.002861154 -0.003214602 0.001477062 -0.007696869 0.004649735 0.001483024 0.000623064 -0.001754119 -0.001412082 0.000088839 -0.006344598 -0.005223907 -0.003332803 -0.000435388 -0.002779284 -0.001701844 0.005093326 -0.003090101 -0.004132915 0.000734485 -0.001320865 -0.000163152 0.000862297 0.001211051 -0.000170150 0.004962579 0.005584462 0.001546162 0.002264116 0.009697665 -0.002138123 0.000250838 0.002007297 -0.004918812 -0.008212298 -0.007066038 -0.002691828 0.010285721 -0.007671852 0.004855795 0.005296076 -0.000236262 -0.000717103 -0.000014245 0.001472765 0.000727052 0.000971401 0.000449749 0.000408176 -0.000061357 0.001589186 0.000785819 0.000242273 -0.000108105 0.001267006 -0.000646952 -0.001406267 -0.000625441 -0.000281562 -0.001119886 -0.001442804 0.000075389 -0.000305435 -0.001168516 0.000470015 0.000504557 -0.000002004 0.001514370 0.001368128 0.000885207 -0.001484011 0.001567522 -0.000830637 -0.000418991 0.000034591 -0.000696068 -0.000866564 -0.001124418 0.000656519 0.000725926 0.015493912 0.004710844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.38979221701 -1439.38979604626 -0.000003829251 -1439.38979596463 0.000000081634 -1439.38979611173 -0.000000147104 -1439.38979611699 -0.000000005261 -1439.38979611868 -0.000000001690 -1439.38979611864 0.000000000045 -1439.38979611869 -0.000000000048 -1439.38979611865 0.000000000042 -1439.38979612 9 1.433987065535e+03 -8.678653112918e+03 3.149880968631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT98992.700S Fri Nov 3 14:10:55 2023 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 F F F O O N N N N 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 -0.145764 -0.068639 -0.084807 -0.253623 -0.284639 0.273475 0.073360 -0.060022 -0.048070 -0.070679 1.007407 -0.828419 -1.033742 -0.862136 1.316145 0.166363 0.378700 0.835863 -0.286482 -0.444000 -0.357081 -0.329679 -0.121381 -0.476622 -0.657661 -0.163823 -0.394851 0.847764 0.013597 0.171426 0.247899 0.146155 0.201602 0.139807 0.153131 0.129555 0.151681 0.124700 0.137144 0.175897 0.131896 0.148554 -0.00000 -24.70236 -24.70174 -24.69705 -19.11339 -19.10895 -14.44144 -14.41132 -14.34380 -14.34134 -10.41865 -10.33171 -10.30252 -10.30153 -10.27362 -10.26039 -10.25700 -10.25283 -10.25130 -10.24552 -10.24372 -10.23503 -10.22732 -10.19644 -10.19584 -10.19571 -10.18425 -10.18239 -10.17931 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1.27883 1.29658 1.30448 1.32579 1.33312 1.34359 1.34980 1.36015 1.36098 1.37916 1.38619 1.38899 1.39283 1.40955 1.43278 1.44018 1.44220 1.44873 1.45160 1.45877 1.46655 1.46984 1.47959 1.48518 1.48675 1.49785 1.50494 1.50847 1.51338 1.51799 1.52203 1.53342 1.53564 1.53693 1.54288 1.54962 1.55475 1.56000 1.56218 1.57146 1.57619 1.58151 1.58881 1.59714 1.60405 1.60428 1.61049 1.63939 1.64084 1.65470 1.66339 1.67295 1.68178 1.68272 1.69121 1.70256 1.70438 1.71131 1.72898 1.73069 1.73636 1.75262 1.75839 1.76021 1.76535 1.77527 1.78153 1.78615 1.79550 1.79654 1.80995 1.82056 1.82857 1.83065 1.83845 1.84593 1.85983 1.86081 1.87646 1.87970 1.89382 1.90349 1.91482 1.92436 1.93719 1.94173 1.94796 1.95620 1.96255 1.96646 1.97306 1.98172 1.99351 2.00265 2.00651 2.01479 2.02872 2.03876 2.05106 2.05973 2.06363 2.07266 2.08180 2.09301 2.10607 2.12567 2.13039 2.14222 2.14834 2.16110 2.16683 2.16979 2.19217 2.20085 2.21218 2.23447 2.23780 2.26115 2.27359 2.28421 2.29774 2.31135 2.31396 2.34070 2.35175 2.37074 2.37548 2.38365 2.39744 2.40597 2.41522 2.42224 2.42970 2.44174 2.46080 2.47212 2.48110 2.49344 2.51069 2.52764 2.57230 2.58090 2.58734 2.60065 2.62580 2.65126 2.66029 2.66520 2.66596 2.67463 2.68233 2.68816 2.70095 2.70346 2.71643 2.71997 2.72719 2.73141 2.74813 2.75014 2.76337 2.77140 2.78335 2.79233 2.80136 2.80624 2.80942 2.81458 2.81872 2.82517 2.83100 2.83962 2.84673 2.85195 2.85775 2.86545 2.87650 2.88213 2.88476 2.89499 2.89991 2.90481 2.91132 2.92333 2.92627 2.93799 2.94295 2.95611 2.96200 2.96913 2.97926 2.98463 2.99558 3.00642 3.01028 3.02653 3.04676 3.05781 3.08873 3.11812 3.18875 3.20746 3.21144 3.23837 3.25953 3.27855 3.31634 3.32965 3.35772 3.36228 3.37487 3.38708 3.39821 3.40662 3.43645 3.45280 3.49474 3.50857 3.52699 3.53456 3.56664 3.57124 3.59209 3.59733 3.60581 3.63743 3.64313 3.66016 3.66958 3.71545 3.73150 3.75395 3.76074 3.76459 3.77178 3.78341 3.79507 3.79611 3.80174 3.80557 3.85446 3.85683 3.90194 3.91266 3.93123 3.93211 3.94097 3.94181 3.97270 3.98408 3.99165 4.00976 4.03162 4.09404 4.12107 4.14982 4.16754 4.17353 4.18409 4.21554 4.26636 4.28444 4.36776 4.40002 4.43196 4.48685 4.71573 4.85312 4.85971 4.87200 4.92343 4.93207 4.94750 5.07652 5.08166 5.12632 5.25433 5.25749 5.29814 5.33347 5.80146 5.82941 6.33999 6.36662 6.38410 6.40501 6.41520 6.42711 6.48277 6.74089 6.75547 23.51913 23.62521 23.67281 23.74702 23.80687 23.85133 23.89211 23.91068 23.92400 23.94498 23.95250 23.96872 23.97464 24.03968 24.06290 24.07419 24.08040 24.09893 24.12757 24.18852 35.52601 35.59181 35.61021 35.63549 50.05338 50.07592 66.77070 66.78398 66.83276 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 F F F O O N N N N 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 -0.116223 -0.075583 -0.121515 -0.247395 -0.276995 0.262319 0.071100 -0.069331 -0.049500 -0.128881 1.197079 -0.842172 -1.117491 -0.883066 1.289345 0.204219 0.398589 0.810037 -0.629506 -0.434499 0.041019 -0.316815 -0.631742 -0.580520 -0.279063 -0.106345 -0.371269 0.927232 -0.006213 0.170753 0.244040 0.134109 0.202933 0.149660 0.155273 0.141813 0.153131 0.127592 0.141170 0.180286 0.130703 0.151723 -0.00000 3.52773409e+00 1.91038904e+00 -7.09527394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9666 4.8557 -1.8034 10.3552 -168.6054 -167.7073 -162.6638 14.3120 -18.6209 2.0217 -2.2799 -1.3818 3.6617 14.3120 -18.6209 2.0217 18.4544 27.2492 -26.8398 39.1939 121.0122 13.3313 -23.9583 -1.9548 -15.9548 -6.4706 -12737.8512 -3936.0085 -1158.6194 435.7226 -269.6023 447.7372 12.3548 29.7446 92.4474 -2642.1707 -2104.7432 -888.5183 -42.0739 25.2926 -13.6753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.3897961 7.95E-9 3.514E-6 -5.9515862,2.5906699,3.3609163,13.6156341,9.9400479,1.3813254 C01 [X(C20H13F3N4O2)] -3.1899779 -2.530751 -0.1313895 -0.000002432 0.000001510 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5759,2.5532,-.3771;5.5758,.7286,-1.5565;4.0118,2.2073,-1.8522;-.0744,1.2161,-.7614;.7518,-2.808,1.5958;-1.6187,-.4637,-.7147;-1.268,-2.4048,.5349;-4.0523,2.7262,.8972;-5.7597,1.8801,-.5412;-2.0914,-1.638,-.2426;.542,-.7386,.4306;-2.4521,.3799,-1.5929;-.3171,.0857,-.3562;.1494,-1.9966,.9146;1.8972,-.2385,.7714;-3.3968,-2.1157,-.507;-1.6806,-3.6102,1.0251;-3.4866,1.1839,-.8431;2.6617,.4595,-.1749;-3.807,-3.3291,-.007;2.4529,-.4552,2.0413;-2.9304,-4.1016,.7736;3.9344,.9196,.1463;3.7246,.0146,2.3571;4.478,.7033,1.4129;-3.1439,2.0104,.2325;-4.8345,1.1689,-1.1906;4.7628,1.6048,-.9033;-5.3163,2.6209,.476;-2.9169,-.2466,-2.3562;-1.7534,1.0516,-2.0894;-4.0755,-1.5131,-1.0869;-.9268,-4.1112,1.616;2.2578,.6582,-1.1564;-4.811,-3.6798,-.2142;1.888,-1.0011,2.7842;-3.2226,-5.0597,1.1802;4.1287,-.158,3.3479;5.4665,1.0743,1.6526;-2.1102,2.0984,.5533;-5.188,.5651,-2.0253;-6.0588,3.1995,1.0166; Gaussian 16 GINC-ESTREMERA APULGAR Optimization Triflumezopyrim CONF6 gas EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5759,2.5532,-.3771;5.5758,.7286,-1.5565;4.0118,2.2073,-1.8522;-.0744,1.2161,-.7614;.7518,-2.808,1.5958;-1.6187,-.4637,-.7147;-1.268,-2.4048,.5349;-4.0523,2.7262,.8972;-5.7597,1.8801,-.5412;-2.0914,-1.638,-.2426;.542,-.7386,.4306;-2.4521,.3799,-1.5929;-.3171,.0857,-.3562;.1494,-1.9966,.9146;1.8972,-.2385,.7714;-3.3968,-2.1157,-.507;-1.6806,-3.6102,1.0251;-3.4866,1.1839,-.8431;2.6617,.4595,-.1749;-3.807,-3.3291,-.007;2.4529,-.4552,2.0413;-2.9304,-4.1016,.7736;3.9344,.9196,.1463;3.7246,.0146,2.3571;4.478,.7033,1.4129;-3.1439,2.0104,.2325;-4.8345,1.1689,-1.1906;4.7628,1.6048,-.9033;-5.3163,2.6209,.476;-2.9169,-.2466,-2.3562;-1.7534,1.0516,-2.0894;-4.0755,-1.5131,-1.0869;-.9268,-4.1112,1.616;2.2578,.6582,-1.1564;-4.811,-3.6798,-.2142;1.888,-1.0011,2.7842;-3.2226,-5.0597,1.1802;4.1287,-.158,3.3479;5.4665,1.0743,1.6526;-2.1102,2.0984,.5533;-5.188,.5651,-2.0253;-6.0588,3.1995,1.0166; Optimization Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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: "/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF6/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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3556 1.3621 1.3518 1.2251 1.2188 1.3511 1.4755 1.4576 1.3677 1.5232 1.365 1.3339 1.3365 1.3355 1.3342 1.415 1.4271 1.4039 1.4842 1.5095 1.0914 1.089 1.4025 1.403 1.3749 1.0771 1.3663 1.0809 1.3991 1.3921 1.3909 1.0799 1.4052 1.0834 1.3921 1.0812 1.081 1.3952 1.5025 1.3905 1.0838 1.0827 1.0859 1.0892 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.4847 123.6489 115.7978 123.4808 121.1523 115.3669 116.4072 115.8624 118.3842 123.4324 118.1831 122.6398 118.7911 118.561 113.3256 109.1811 105.1699 111.1734 109.7347 107.9629 116.3167 126.5902 117.0927 114.8866 130.6251 114.4854 120.6972 121.158 118.1438 120.3482 119.5364 120.1041 121.8685 113.2574 124.8741 121.9131 122.2695 115.8083 120.5044 120.0624 119.4255 120.0703 119.508 120.4204 120.9991 119.5405 119.4591 118.3667 119.7889 121.8426 120.9888 119.6048 119.3469 120.5366 119.6205 119.8429 118.8258 120.2393 120.9332 122.2316 117.2306 120.5355 122.9373 116.299 120.7634 106.1471 107.0912 112.2456 106.3647 111.7609 112.7904 126.7468 116.6145 116.6386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 178.051 -2.1401 -5.0912 174.7176 78.9761 -45.5276 -161.1624 -98.1188 137.3775 21.7427 -173.396 6.4113 3.5965 -176.5962 0.9045 -178.9145 -179.0144 1.1666 -178.874 1.6878 1.0492 -178.3891 -0.5062 179.5463 179.5687 -0.3788 -0.421 179.0369 -0.3067 179.808 0.0819 -179.7204 0.4746 -179.6401 179.2077 -2.0089 -0.9831 177.8003 176.3121 -3.4728 -2.6349 177.5803 -179.5344 -0.2058 -0.5852 178.7434 -40.0161 140.3576 140.9935 -38.6328 53.1575 -127.9831 176.574 -4.5666 -64.0646 114.7949 -179.6253 1.3959 0.0121 -178.9667 179.9605 0.3722 0.3249 -179.2634 0.1414 179.7307 -178.635 0.9543 -0.3654 -179.8954 179.5758 0.0458 179.82 0.3796 0.8912 -178.5492 -179.6394 0.1544 -0.7148 179.079 -0.2076 176.9692 178.7776 -4.0456 0.5325 -179.9477 -179.0531 0.4667 -0.4725 179.472 179.1162 -0.9393 0.0663 -179.466 -177.1177 3.3501 148.0663 -92.8035 26.9838 -34.7102 84.4199 -155.7928 0.2707 179.7995 -179.6737 -0.1448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00235 0.00500 0.00572 0.00682 0.00815 0.00948 0.01233 0.01350 0.01416 0.01430 0.01510 0.01596 0.01677 0.01689 0.01729 0.01920 0.01946 0.02049 0.02233 0.02283 0.02302 0.02413 0.02553 0.02603 0.02692 0.02800 0.02829 0.03022 0.03111 0.03772 0.03929 0.04269 0.04720 0.04943 0.05966 0.06515 0.08974 0.09437 0.10967 0.11375 0.11724 0.12001 0.12091 0.12144 0.12219 0.12401 0.12441 0.12990 0.13083 0.13493 0.13599 0.13869 0.15426 0.18031 0.18668 0.18951 0.19110 0.19192 0.19496 0.19762 0.19862 0.20824 0.20948 0.21288 0.22027 0.22433 0.23073 0.23476 0.24018 0.24587 0.24758 0.26124 0.26497 0.27407 0.27588 0.29251 0.29863 0.31196 0.32121 0.32576 0.33242 0.33433 0.34058 0.34230 0.34491 0.35097 0.35280 0.35582 0.35784 0.36002 0.36072 0.36241 0.36519 0.36707 0.37004 0.37329 0.38192 0.39027 0.40868 0.42027 0.43052 0.43262 0.43750 0.45204 0.45442 0.46059 0.46663 0.48340 0.49205 0.49570 0.50073 0.50716 0.51395 0.52304 0.52911 0.57414 0.59137 0.76565 0.78547 Angle between quadratic step and forces= 70.31 degrees. 1 2 0.00025940 0.00000004 0.00000002 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 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 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 2.56168 2.57401 2.55452 2.31510 2.30316 2.55312 2.78838 2.75445 2.58452 2.87836 2.57952 2.52066 2.52566 2.52364 2.52131 2.67396 2.69679 2.65295 2.80476 2.85256 2.06252 2.05784 2.65029 2.65136 2.59823 2.03539 2.58201 2.04263 2.64397 2.63066 2.62842 2.04066 2.65547 2.04742 2.63060 2.04308 2.04271 2.63650 2.83932 2.62765 2.04813 2.04602 2.05213 2.05822 2.05132 2.10285 2.15808 2.02105 2.15515 2.11451 2.01353 2.03169 2.02218 2.06619 2.15430 2.06268 2.14047 2.07330 2.06928 1.97790 1.90557 1.83556 1.94034 1.91523 1.88431 2.03011 2.20942 2.04365 2.00515 2.27984 1.99815 2.10656 2.11461 2.06200 2.10047 2.08630 2.09621 2.12701 1.97671 2.17946 2.12779 2.13401 2.02124 2.10320 2.09548 2.08437 2.09562 2.08581 2.10173 2.11183 2.08638 2.08496 2.06589 2.09071 2.12656 2.11165 2.08750 2.08300 2.10376 2.08777 2.09165 2.07390 2.09857 2.11068 2.13334 2.04606 2.10374 2.14566 2.02980 2.10772 1.85262 1.86909 1.95905 1.85641 1.95060 1.96856 2.21215 2.03531 2.03573 3.10758 -0.03735 -0.08886 3.04940 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0.00007 -0.00008 -0.00010 -0.00019 -0.00020 -0.00021 -0.00022 -0.00022 -0.00023 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00018 -0.00004 -0.00021 0.00004 0.00002 0.00006 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 0.00017 0.00021 -0.00008 -0.00007 -0.00009 -0.00026 -0.00024 -0.00026 0.00001 -0.00003 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00004 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00027 -0.00029 -0.00015 -0.00016 0.00017 0.00020 0.00019 0.00006 0.00008 0.00007 -0.00004 -0.00008 0.00008 0.00004 0.00014 0.00016 0.00008 0.00009 0.00005 0.00008 0.00011 0.00014 -0.00004 -0.00002 -0.00010 -0.00009 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00006 -0.00009 -0.00008 -0.00011 0.00028 0.00032 0.00010 0.00014 -0.00027 -0.00031 -0.00009 -0.00013 0.00009 0.00007 -0.00008 -0.00010 -0.00019 -0.00020 -0.00021 -0.00022 -0.00022 -0.00023 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00018 -0.00004 -0.00021 0.00004 0.00002 0.00006 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 0.00017 0.00021 -0.00008 -0.00007 -0.00009 -0.00026 -0.00024 -0.00026 0.00001 -0.00003 0.00002 -0.00002 2.56168 2.57401 2.55452 2.31511 2.30315 2.55312 2.78838 2.75441 2.58451 2.87841 2.57950 2.52067 2.52564 2.52363 2.52132 2.67395 2.69678 2.65294 2.80475 2.85256 2.06252 2.05783 2.65027 2.65136 2.59823 2.03539 2.58202 2.04263 2.64395 2.63067 2.62844 2.04065 2.65546 2.04742 2.63059 2.04308 2.04271 2.63650 2.83930 2.62766 2.04813 2.04602 2.05213 2.05822 2.05132 2.10284 2.15809 2.02106 2.15514 2.11451 2.01354 2.03170 2.02218 2.06619 2.15431 2.06268 2.14048 2.07331 2.06925 1.97792 1.90555 1.83557 1.94032 1.91523 1.88432 2.03013 2.20939 2.04366 2.00516 2.27985 1.99813 2.10660 2.11456 2.06200 2.10047 2.08632 2.09620 2.12701 1.97673 2.17945 2.12783 2.13397 2.02123 2.10320 2.09550 2.08435 2.09563 2.08580 2.10173 2.11183 2.08638 2.08495 2.06589 2.09071 2.12656 2.11165 2.08750 2.08299 2.10376 2.08777 2.09165 2.07390 2.09857 2.11068 2.13334 2.04605 2.10376 2.14566 2.02980 2.10771 1.85263 1.86908 1.95908 1.85640 1.95058 1.96857 2.21214 2.03532 2.03572 3.10730 -0.03764 -0.08900 3.04923 1.37856 -0.79441 -2.81263 -1.71244 2.39777 0.37955 -3.02637 0.11182 0.06285 -3.08214 0.01593 -3.12249 -3.12432 0.02045 -3.12189 0.02954 0.01842 -3.11333 -0.00887 3.13365 3.13396 -0.00670 -0.00736 3.12478 -0.00533 3.13824 0.00143 -3.13672 0.00827 -3.13530 3.12771 -0.03515 -0.01723 3.10309 3.07750 -0.06029 -0.04589 3.09950 -3.13374 -0.00391 -0.01031 3.11953 -0.69832 2.44977 2.46072 -0.67437 0.92758 -2.23392 3.08158 -0.07992 -1.11836 2.00332 -3.13506 0.02439 0.00022 -3.12352 3.14092 0.00652 0.00567 -3.12873 0.00248 3.13688 -3.11773 0.01668 -0.00641 -3.13978 3.13414 0.00077 3.13844 0.00660 0.01555 -3.11629 -3.13528 0.00272 -0.01246 3.12554 -0.00363 3.08851 3.12022 -0.07082 0.00934 -3.14066 -3.12500 0.00819 -0.00825 3.13236 3.12616 -0.01642 0.00116 -3.13224 -3.09111 0.05868 2.58416 -1.61979 0.47087 -0.60606 1.47317 -2.71936 0.00473 3.13806 -3.13588 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001234 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.536050e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3556 1.3621 1.3518 1.2251 1.2188 1.3511 1.4755 1.4576 1.3677 1.5232 1.365 1.3339 1.3365 1.3355 1.3342 1.415 1.4271 1.4039 1.4842 1.5095 1.0914 1.089 1.4025 1.403 1.3749 1.0771 1.3663 1.0809 1.3991 1.3921 1.3909 1.0799 1.4052 1.0834 1.3921 1.0812 1.081 1.3952 1.5025 1.3905 1.0838 1.0827 1.0859 1.0892 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.4847 123.6489 115.7978 123.4808 121.1523 115.3669 116.4072 115.8624 118.3842 123.4324 118.1831 122.6398 118.7911 118.561 113.3256 109.1811 105.1699 111.1734 109.7347 107.9629 116.3167 126.5902 117.0927 114.8866 130.6251 114.4854 120.6972 121.158 118.1438 120.3482 119.5364 120.1041 121.8685 113.2574 124.8741 121.9131 122.2695 115.8083 120.5044 120.0624 119.4255 120.0703 119.508 120.4204 120.9991 119.5405 119.4591 118.3667 119.7889 121.8426 120.9888 119.6048 119.3469 120.5366 119.6205 119.8429 118.8258 120.2393 120.9332 122.2316 117.2306 120.5355 122.9373 116.299 120.7634 106.1471 107.0912 112.2456 106.3647 111.7609 112.7904 126.7468 116.6145 116.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 178.051 -2.1401 -5.0912 174.7176 78.9761 -45.5276 -161.1624 -98.1188 137.3775 21.7427 -173.396 6.4113 3.5965 -176.5962 0.9045 -178.9145 -179.0144 1.1666 -178.874 1.6878 1.0492 -178.3891 -0.5062 179.5463 179.5687 -0.3788 -0.421 179.0369 -0.3067 179.808 0.0819 -179.7204 0.4746 -179.6401 179.2077 -2.0089 -0.9831 177.8003 176.3121 -3.4728 -2.6349 177.5803 -179.5344 -0.2058 -0.5852 178.7434 -40.0161 140.3576 140.9935 -38.6328 53.1575 -127.9831 176.574 -4.5666 -64.0646 114.7949 -179.6253 1.3959 0.0121 -178.9667 179.9605 0.3722 0.3249 -179.2634 0.1414 179.7307 -178.635 0.9543 -0.3654 -179.8954 179.5758 0.0458 179.82 0.3796 0.8912 -178.5492 -179.6394 0.1544 -0.7148 179.079 -0.2076 176.9692 178.7776 -4.0456 0.5325 -179.9477 -179.0531 0.4667 -0.4725 179.472 179.1162 -0.9393 0.0663 -179.466 -177.1177 3.3501 148.0663 -92.8035 26.9838 -34.7102 84.4199 -155.7928 0.2707 179.7995 -179.6737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2655.4413177278 42 42 42 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 -0.0460350947 0.000000 2.172547 0.000000 2.177626 2.172615 0.000000 5.819111 5.726723 4.343930 0.000000 7.477089 6.761298 6.904335 4.736364 0.000000 7.808862 7.341079 6.334892 2.282271 4.056348 0.000000 8.500209 7.812203 7.405875 4.026988 2.316870 2.335094 0.000000 9.713713 10.134654 8.535687 4.566657 7.361758 4.323861 5.849011 0.000000 11.356779 11.438997 9.864487 5.728120 8.303315 4.761397 6.300273 2.387502 0.000000 8.739109 8.131018 7.390972 3.533181 3.582269 1.351053 1.367667 4.918342 5.091369 0.000000 6.068675 5.607192 5.092074 2.371019 2.384202 2.460858 2.462400 5.773174 6.892935 2.862994 0.000000 8.405326 8.035527 6.722204 2.653975 5.531314 1.475548 3.699218 3.777035 3.781120 2.454641 3.782787 0.000000 6.388786 6.048185 5.047634 1.225101 3.650605 1.457592 2.810938 4.742832 5.733715 2.476345 1.427080 2.484715 0.000000 7.198304 6.555779 6.343951 3.630502 1.218782 2.851434 1.523162 6.321330 7.215624 2.547339 1.403879 4.324652 2.483663 0.000000 4.758718 4.459408 4.163729 2.890087 2.931595 3.823712 3.842884 6.648399 8.052256 4.346916 1.484213 4.988772 2.505926 2.483170 0.000000 10.115619 9.471004 8.682521 4.712149 4.702337 2.436003 2.387619 5.083853 4.642281 1.414996 4.276620 2.880999 3.788644 3.822395 5.760617 0.000000 9.623391 8.839920 8.632784 5.391154 2.624049 3.595999 1.365022 6.766925 7.016795 2.380197 3.679555 4.834229 4.174544 2.442290 4.922714 2.743352 0.000000 9.177202 9.101816 7.634874 3.413253 6.312494 2.493937 4.438428 2.393222 2.396449 3.204663 4.641891 1.509509 3.389450 5.140531 5.797792 3.317894 5.452954 0.000000 3.594069 3.236257 2.773318 2.898801 4.178435 4.411976 4.914341 7.166930 8.548223 5.195753 2.509005 5.307297 3.007629 3.678376 1.402474 6.591466 6.070992 6.226751 0.000000 11.080491 10.339376 9.756542 5.929608 4.860380 3.674238 2.755761 6.127355 5.588721 2.420451 5.080913 4.255308 4.895136 4.275297 6.534184 1.374922 2.380324 4.600931 7.498345 0.000000 4.965169 4.908997 4.967804 4.127473 2.937296 4.916661 4.462657 7.331269 8.920153 5.221634 2.515211 6.161402 3.703179 2.991835 1.403039 6.593145 5.298260 6.803194 2.406605 7.186131 0.000000 10.861331 10.055659 9.741262 6.228298 3.988509 4.143729 2.387382 6.920503 6.746439 2.793961 4.846155 5.090535 5.063601 3.733168 6.183028 2.408567 1.366340 5.555154 7.278381 1.405212 6.624414 0.000000 2.374292 2.372829 2.378733 4.120983 5.111243 5.787197 6.186109 8.222784 9.765761 6.557632 3.786659 6.640962 4.361532 4.839430 2.425265 7.961553 7.267636 7.491271 1.390901 8.831966 2.770566 8.528279 0.000000 4.165079 4.387821 4.754906 5.059816 4.169458 6.181917 5.839578 8.364457 10.091193 6.581455 3.795800 7.340772 4.868546 4.348299 2.432721 7.965918 6.642980 7.975573 2.781855 8.572889 1.392055 7.983740 2.398063 0.000000 2.798513 3.165906 3.624969 5.071019 5.123203 6.561890 6.591524 8.782001 10.488727 7.167929 4.305374 7.560725 5.148212 5.125825 2.821169 8.581681 7.528889 8.291844 2.424747 9.322941 2.416245 8.853271 1.395178 1.390492 0.000000 8.757990 8.993207 7.455841 3.322729 6.344536 3.056904 4.806764 1.333877 2.730895 3.826781 4.602402 2.543447 3.470140 5.231384 5.546239 4.199505 5.861809 1.399129 6.023024 5.385855 6.377730 6.139679 7.162386 7.461514 7.822764 0.000000 10.533530 10.426062 8.931594 4.779608 7.401824 3.637721 5.335596 2.719537 1.335455 4.037542 5.930688 2.541726 4.719771 6.268283 7.151616 3.650078 6.139712 1.392086 7.597896 4.763245 8.135646 5.938197 8.873709 9.336865 9.680778 2.364610 0.000000 1.355584 1.362109 1.351793 4.854869 6.465769 6.710990 7.383504 9.066668 10.532286 7.611297 5.008574 7.350458 5.330287 6.128412 3.796543 8.976531 8.510638 8.260280 2.501386 9.929109 4.272040 9.724212 1.502501 3.773217 2.501752 7.998166 9.611459 0.000000 10.925830 11.240588 9.623193 5.566140 8.218887 4.960327 6.453713 1.336523 1.334221 5.390228 6.753360 4.184049 5.666728 7.168538 7.765183 5.204475 7.235117 2.674557 8.291224 6.157443 8.501368 7.139606 9.411620 9.595308 10.024152 2.269642 2.262313 10.223661 0.000000 9.158779 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9731,-1.7516,.0839;-5.6982,-.3774,-1.5762;-4.3666,-2.079,-1.3493;-.1855,-1.385,-.3972;-.4255,3.2311,.6358;1.5884,.0022,-.7684;1.5193,2.2556,-.1602;3.5178,-2.8709,1.8237;5.3393,-2.7346,.2863;2.2257,1.1863,-.6379;-.5151,.901,.1389;2.2939,-1.1709,-1.3192;.2182,-.2303,-.3291;.0551,2.1788,.2523;-1.931,.7172,.5442;3.5886,1.3785,-.9661;2.1015,3.4828,-.0246;3.1948,-1.8514,-.3173;-2.7842,-.117,-.1927;4.1696,2.6164,-.8237;-2.4562,1.3758,1.6663;3.4115,3.6994,-.3472;-4.1125,-.2802,.1863;-3.785,1.2017,2.043;-4.6258,.3752,1.3059;2.7283,-2.2659,.935;4.5323,-2.1271,-.5874;-5.0264,-1.1242,-.6563;4.786,-3.0715,1.4527;2.8502,-.8697,-2.2087;1.5071,-1.8561,-1.6312;4.1748,.543,-1.3104;1.4261,4.2359,.3561;-2.4081,-.6519,-1.0521;5.2154,2.7472,-1.0749;-1.8216,2.0337,2.2437;3.8388,4.6848,-.225;-4.1651,1.7147,2.9188;-5.6594,.2327,1.5949;1.691,-2.1106,1.2163;4.9755,-1.8532,-1.5439;5.4323,-3.5607,2.1747; 0.2592956 0.0929927 0.0764563 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= 716 RedAO= T EigKep= 1.36D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38979611865 -1439.38979612 1 1.433987063953e+03 -8.678653112201e+03 3.149880969496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13042 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.93% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 5.11D+02 1.29D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 1.41D+02 2.57D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 1.19D+00 1.02D-01. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 6.62D-03 5.81D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 2.50D-05 4.00D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 4.54D-08 1.58D-05. 68 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 7.33D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 1.07D-13 2.10D-08. 1 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.11D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 828 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.766 22.422 273.951 -32.431 7.663 199.034 537.186 50.111 468.001 -55.939 37.381 344.769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59866.300S Fri Nov 3 16:17:42 2023 -24.70236 -24.70174 -24.69705 -19.11339 -19.10895 -14.44144 -14.41132 -14.34380 -14.34134 -10.41865 -10.33171 -10.30252 -10.30153 -10.27362 -10.26039 -10.25700 -10.25283 -10.25130 -10.24552 -10.24372 -10.23503 -10.22732 -10.19644 -10.19584 -10.19571 -10.18425 -10.18239 -10.17931 -10.17858 -1.30567 -1.22024 -1.21441 -1.09350 -1.06816 -1.03886 -1.01441 -0.98404 -0.91641 -0.88580 -0.87561 -0.85239 -0.82277 -0.81869 -0.78021 -0.76032 -0.74895 -0.70640 -0.70424 -0.69720 -0.68804 -0.67133 -0.66302 -0.62891 -0.62628 -0.60002 -0.59015 -0.58413 -0.57806 -0.56376 -0.56128 -0.55871 -0.54890 -0.53325 -0.52670 -0.51714 -0.50682 -0.50130 -0.48763 -0.47166 -0.46844 -0.46538 -0.46286 -0.45947 -0.45371 -0.45069 -0.44781 -0.44267 -0.43989 -0.43682 -0.42858 -0.42616 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1.73636 1.75262 1.75839 1.76021 1.76535 1.77527 1.78153 1.78615 1.79550 1.79654 1.80995 1.82056 1.82857 1.83065 1.83845 1.84593 1.85983 1.86081 1.87646 1.87970 1.89382 1.90349 1.91482 1.92436 1.93719 1.94173 1.94796 1.95620 1.96255 1.96646 1.97306 1.98172 1.99351 2.00265 2.00651 2.01479 2.02872 2.03876 2.05106 2.05973 2.06363 2.07266 2.08180 2.09301 2.10607 2.12567 2.13039 2.14222 2.14834 2.16110 2.16683 2.16979 2.19217 2.20085 2.21218 2.23447 2.23780 2.26115 2.27359 2.28421 2.29774 2.31135 2.31396 2.34070 2.35175 2.37074 2.37548 2.38365 2.39744 2.40597 2.41522 2.42224 2.42970 2.44174 2.46080 2.47212 2.48110 2.49344 2.51069 2.52764 2.57230 2.58090 2.58734 2.60065 2.62580 2.65126 2.66029 2.66520 2.66596 2.67463 2.68233 2.68816 2.70095 2.70346 2.71643 2.71997 2.72719 2.73141 2.74813 2.75014 2.76337 2.77140 2.78335 2.79233 2.80136 2.80624 2.80942 2.81458 2.81872 2.82517 2.83100 2.83962 2.84673 2.85195 2.85775 2.86545 2.87650 2.88213 2.88476 2.89499 2.89991 2.90481 2.91132 2.92333 2.92627 2.93799 2.94295 2.95611 2.96200 2.96913 2.97926 2.98463 2.99558 3.00642 3.01028 3.02653 3.04676 3.05781 3.08873 3.11812 3.18875 3.20746 3.21144 3.23837 3.25953 3.27855 3.31634 3.32965 3.35772 3.36228 3.37487 3.38708 3.39821 3.40662 3.43645 3.45280 3.49474 3.50857 3.52699 3.53456 3.56664 3.57124 3.59209 3.59733 3.60581 3.63743 3.64313 3.66016 3.66958 3.71545 3.73150 3.75395 3.76074 3.76459 3.77178 3.78341 3.79507 3.79611 3.80174 3.80557 3.85446 3.85683 3.90194 3.91266 3.93123 3.93211 3.94097 3.94181 3.97270 3.98408 3.99165 4.00976 4.03162 4.09404 4.12107 4.14982 4.16754 4.17353 4.18409 4.21554 4.26636 4.28444 4.36776 4.40002 4.43196 4.48685 4.71573 4.85312 4.85971 4.87200 4.92343 4.93207 4.94750 5.07652 5.08166 5.12632 5.25433 5.25749 5.29814 5.33347 5.80146 5.82941 6.33999 6.36662 6.38410 6.40501 6.41520 6.42711 6.48277 6.74089 6.75547 23.51913 23.62521 23.67281 23.74702 23.80687 23.85133 23.89211 23.91068 23.92400 23.94498 23.95250 23.96872 23.97464 24.03968 24.06290 24.07419 24.08040 24.09893 24.12757 24.18852 35.52601 35.59181 35.61021 35.63549 50.05338 50.07592 66.77070 66.78398 66.83276 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 F F F O O N N N N 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 -0.116223 -0.075583 -0.121515 -0.247395 -0.276995 0.262319 0.071100 -0.069331 -0.049500 -0.128881 1.197079 -0.842172 -1.117491 -0.883066 1.289345 0.204219 0.398589 0.810036 -0.629506 -0.434499 0.041019 -0.316816 -0.631742 -0.580520 -0.279063 -0.106346 -0.371269 0.927232 -0.006213 0.170753 0.244040 0.134109 0.202933 0.149660 0.155273 0.141813 0.153131 0.127592 0.141170 0.180286 0.130703 0.151723 -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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.116223 -0.075583 -0.121515 -0.247395 -0.276995 0.262319 0.071100 -0.069331 -0.049500 -0.128881 1.197079 -0.427379 -1.117491 -0.883066 1.289345 0.338328 0.601522 0.810036 -0.479845 -0.279226 0.182832 -0.163684 -0.631742 -0.452928 -0.137893 0.073941 -0.240567 0.927232 0.145509 -0.00000 3.52773374e+00 1.91038809e+00 -7.09525685e-01 3.75766381e+02 2.24221203e+01 2.73950504e+02 -3.24313658e+01 7.66259591e+00 1.99033726e+02 -3.6371 -1.3008 -0.0009 -0.0006 0.0007 0.7002 10.8871 18.9290 24.9330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8844 18.9171 24.9315 35.1745 43.8251 45.9894 72.6761 92.9230 111.0809 130.0568 136.2302 171.3344 193.1984 208.2850 220.1063 250.0472 283.7535 318.0047 328.5302 331.3644 349.9302 375.9842 405.9636 412.2961 415.9634 424.1732 444.6959 449.3376 463.1829 466.6933 525.2905 543.0084 554.1521 556.0842 575.1675 635.7766 641.5339 649.9038 663.5932 686.1206 686.5451 701.9197 711.2680 715.2353 737.3501 743.5108 749.6522 761.1124 778.0420 804.6883 822.4462 840.9543 861.3395 871.7298 905.8577 930.2219 936.8203 939.8369 996.6468 998.8320 999.6356 1006.9835 1013.7927 1017.2386 1029.7984 1049.0851 1062.5415 1079.7741 1082.6284 1088.9277 1099.2992 1118.6112 1136.7486 1142.0094 1168.3884 1186.9619 1207.2149 1211.9062 1217.2903 1225.0447 1252.7089 1284.1103 1302.4707 1309.3712 1314.2390 1339.7996 1342.2177 1360.0486 1368.4828 1376.7458 1393.7367 1427.4481 1450.7588 1464.6332 1465.9995 1472.4182 1487.6445 1524.8396 1553.2846 1592.8921 1594.1665 1624.4032 1625.1192 1647.1242 1665.2922 1701.0607 1763.3690 3066.9759 3116.6847 3120.9269 3166.4498 3170.3440 3173.7681 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF6/o #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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7.724194 0.000000 11.069357 10.775246 9.346804 5.307498 7.731220 3.938991 5.544479 3.808038 2.063634 4.197667 6.368925 2.776074 5.171171 6.610063 7.659419 3.563795 6.248192 2.162229 8.065520 4.598422 8.715560 5.891452 9.383969 9.947008 10.260178 3.371167 1.089161 10.067618 3.240286 2.434365 3.469448 2.537171 7.299639 7.496834 4.630469 8.697942 6.765804 10.779358 11.282906 4.298012 0.000000 11.735745 12.169272 10.518184 6.550411 9.100084 6.010913 7.388690 2.065069 2.063302 6.381795 7.708602 5.269551 6.674389 8.096432 8.670525 6.136736 8.095775 3.760052 9.218189 6.981521 9.319667 7.946899 10.286853 10.375751 10.835708 3.244278 3.239463 11.105679 1.085511 5.755261 5.726902 5.528784 8.952326 8.963592 7.099064 9.160896 8.734150 10.976956 11.736841 4.125385 4.117261 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9731,-1.7516,.0839;-5.6982,-.3774,-1.5762;-4.3666,-2.079,-1.3493;-.1855,-1.385,-.3972;-.4255,3.2311,.6358;1.5884,.0022,-.7684;1.5193,2.2556,-.1602;3.5178,-2.8709,1.8237;5.3393,-2.7346,.2863;2.2257,1.1863,-.6379;-.5151,.901,.1389;2.2939,-1.1709,-1.3192;.2182,-.2303,-.3291;.0551,2.1788,.2523;-1.931,.7172,.5442;3.5886,1.3785,-.9661;2.1015,3.4828,-.0246;3.1948,-1.8514,-.3173;-2.7842,-.117,-.1927;4.1696,2.6164,-.8237;-2.4562,1.3758,1.6663;3.4115,3.6994,-.3472;-4.1125,-.2802,.1863;-3.785,1.2017,2.043;-4.6258,.3752,1.3059;2.7283,-2.2659,.935;4.5323,-2.1271,-.5874;-5.0264,-1.1242,-.6563;4.786,-3.0715,1.4527;2.8502,-.8697,-2.2087;1.5071,-1.8561,-1.6312;4.1748,.543,-1.3104;1.4261,4.2359,.3561;-2.4081,-.6519,-1.0521;5.2154,2.7472,-1.0749;-1.8216,2.0337,2.2437;3.8388,4.6848,-.225;-4.1651,1.7147,2.9188;-5.6594,.2327,1.5949;1.691,-2.1106,1.2163;4.9755,-1.8532,-1.5439;5.4323,-3.5607,2.1747; 0.2592956 0.0929927 0.0764563 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= 716 RedAO= T EigKep= 1.36D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38979611874 -1439.38979611850 0.000000000246 -1439.38979612 2 1.433987065101e+03 -8.678653116205e+03 3.149880972353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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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0.33611 0.33821 0.34489 0.34725 0.35027 0.35504 0.35834 0.36041 0.36138 0.37057 0.37291 0.37484 0.37880 0.38146 0.38303 0.38858 0.39142 0.39990 0.40213 0.40767 0.41241 0.41889 0.42384 0.43070 0.44083 0.44558 0.44996 0.45502 0.45576 0.45704 0.47214 0.47657 0.48208 0.48557 0.48773 0.49584 0.50054 0.50396 0.51542 0.51863 0.51938 0.52845 0.53145 0.53758 0.54012 0.54755 0.55451 0.56382 0.57096 0.57361 0.57504 0.57871 0.58335 0.58781 0.59384 0.59973 0.60397 0.60897 0.61962 0.62386 0.62719 0.62972 0.63908 0.64195 0.64455 0.64601 0.65263 0.66049 0.66376 0.66887 0.67132 0.67562 0.68510 0.68619 0.69197 0.69616 0.70051 0.70279 0.70968 0.71282 0.71522 0.71933 0.72536 0.72850 0.73594 0.73893 0.74167 0.74535 0.75046 0.75879 0.76011 0.76186 0.76699 0.77037 0.77735 0.78720 0.79236 0.79866 0.80719 0.81037 0.81366 0.83240 0.83607 0.83939 0.84800 0.85104 0.85590 0.86240 0.86444 0.86969 0.87811 0.88735 0.89722 0.90144 0.90742 0.91216 0.91944 0.92560 0.92979 0.93834 0.94052 0.95101 0.95713 0.96044 0.96376 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1.94796 1.95620 1.96255 1.96646 1.97306 1.98172 1.99351 2.00265 2.00651 2.01479 2.02872 2.03876 2.05106 2.05973 2.06363 2.07266 2.08180 2.09301 2.10607 2.12567 2.13039 2.14222 2.14834 2.16110 2.16683 2.16979 2.19217 2.20085 2.21218 2.23447 2.23780 2.26115 2.27359 2.28421 2.29774 2.31135 2.31396 2.34070 2.35175 2.37074 2.37548 2.38365 2.39744 2.40597 2.41522 2.42224 2.42970 2.44174 2.46080 2.47212 2.48110 2.49344 2.51069 2.52764 2.57230 2.58090 2.58734 2.60065 2.62580 2.65126 2.66029 2.66520 2.66596 2.67463 2.68233 2.68816 2.70095 2.70346 2.71643 2.71997 2.72719 2.73141 2.74813 2.75014 2.76337 2.77140 2.78335 2.79233 2.80136 2.80624 2.80942 2.81458 2.81872 2.82517 2.83100 2.83962 2.84673 2.85195 2.85775 2.86545 2.87650 2.88213 2.88476 2.89499 2.89991 2.90481 2.91132 2.92333 2.92627 2.93799 2.94295 2.95611 2.96200 2.96913 2.97926 2.98463 2.99558 3.00642 3.01028 3.02653 3.04676 3.05781 3.08873 3.11812 3.18875 3.20746 3.21144 3.23837 3.25953 3.27855 3.31634 3.32965 3.35772 3.36228 3.37487 3.38708 3.39821 3.40662 3.43645 3.45280 3.49474 3.50857 3.52699 3.53456 3.56664 3.57124 3.59209 3.59733 3.60581 3.63743 3.64313 3.66016 3.66958 3.71545 3.73150 3.75395 3.76074 3.76459 3.77178 3.78341 3.79507 3.79611 3.80174 3.80557 3.85446 3.85683 3.90194 3.91266 3.93123 3.93211 3.94097 3.94181 3.97270 3.98408 3.99165 4.00976 4.03162 4.09404 4.12107 4.14982 4.16754 4.17353 4.18409 4.21554 4.26636 4.28444 4.36776 4.40002 4.43196 4.48685 4.71573 4.85312 4.85971 4.87200 4.92343 4.93207 4.94750 5.07652 5.08166 5.12632 5.25433 5.25749 5.29814 5.33347 5.80146 5.82941 6.33999 6.36662 6.38410 6.40501 6.41520 6.42711 6.48277 6.74089 6.75547 23.51913 23.62521 23.67281 23.74702 23.80687 23.85133 23.89211 23.91068 23.92400 23.94498 23.95250 23.96872 23.97464 24.03968 24.06290 24.07419 24.08040 24.09893 24.12757 24.18852 35.52601 35.59181 35.61021 35.63549 50.05338 50.07592 66.77070 66.78398 66.83276 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 F F F O O N N N N 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 -0.116223 -0.075583 -0.121515 -0.247395 -0.276995 0.262319 0.071100 -0.069331 -0.049500 -0.128881 1.197079 -0.842172 -1.117491 -0.883066 1.289345 0.204219 0.398589 0.810036 -0.629506 -0.434499 0.041019 -0.316815 -0.631742 -0.580520 -0.279063 -0.106345 -0.371269 0.927232 -0.006213 0.170753 0.244040 0.134109 0.202933 0.149660 0.155273 0.141813 0.153131 0.127592 0.141170 0.180286 0.130703 0.151723 -0.00000 8.9666 4.8557 -1.8034 10.3552 -168.6054 -167.7073 -162.6638 14.3119 -18.6209 2.0217 -2.2799 -1.3818 3.6617 14.3119 -18.6209 2.0217 18.4544 27.2492 -26.8398 39.1939 121.0122 13.3313 -23.9583 -1.9548 -15.9548 -6.4706 -12737.8510 -3936.0085 -1158.6194 435.7224 -269.6022 447.7371 12.3548 29.7446 92.4474 -2642.1707 -2104.7432 -888.5183 -42.0739 25.2926 -13.6753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-11-03T00:00:00.000 0 Wavefunction Triflumezopyrim CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3897961 RMSD=7.574e-09 Dipole=-3.1899779,-2.5307507,-0.1313889 Quadrupole=-5.9515849,2.5906681,3.3609167,13.6156274,9.9400453,1.3813247 PG=C01 [X(C20H13F3N4O2)] 0 5.5759287635 2.5531687265 -0.3771190634 0 5.5758238641 0.7285775927 -1.5564531801 0 4.0118065739 2.2073004442 -1.8522292424 0 -0.0744463576 1.2161446675 -0.7614163787 0 0.7518253023 -2.8080450789 1.5957666489 0 -1.6187211612 -0.4636762045 -0.714732262 0 -1.2680399941 -2.404842888 0.5348906712 0 -4.0522855707 2.726207199 0.897155147 0 -5.7596978934 1.8800630119 -0.541228512 0 -2.0914201751 -1.6379746448 -0.2425860865 0 0.5419589752 -0.7385800118 0.4305673608 0 -2.4520530345 0.3799298241 -1.592870867 0 -0.3171168215 0.0857480091 -0.3562177063 0 0.1494163978 -1.9965679607 0.9145642033 0 1.8971800666 -0.2384587539 0.7713662501 0 -3.3968202463 -2.1157358273 -0.5069513136 0 -1.6805616311 -3.6101824268 1.0250618722 0 -3.4865684479 1.1838610623 -0.8431444645 0 2.6616896745 0.4594551164 -0.1748760275 0 -3.8069931778 -3.3291000932 -0.0070343119 0 2.4528535121 -0.4552376635 2.0413083626 0 -2.930412895 -4.1016402718 0.7736130103 0 3.9343657096 0.9196012095 0.146321433 0 3.7245918566 0.0146057488 2.3571326571 0 4.4779782868 0.7033010506 1.412899913 0 -3.1439446419 2.0104163469 0.2324842453 0 -4.8345106365 1.168884686 -1.1906076005 0 4.762761029 1.6047759238 -0.9033478768 0 -5.3163339333 2.6209162278 0.4759791247 0 -2.9168857491 -0.246582657 -2.3561897207 0 -1.7534045175 1.0516154002 -2.0894235513 0 -4.0754729468 -1.5131101985 -1.0869323267 0 -0.9267903244 -4.111210524 1.6159685479 0 2.2577532869 0.6581764715 -1.156436394 0 -4.810975958 -3.6797635367 -0.2141993965 0 1.8880100353 -1.0010866667 2.784199692 0 -3.2225795277 -5.0596571824 1.180187318 0 4.1286835208 -0.1580110076 3.3478840396 0 5.466466796 1.0743466598 1.6526372591 0 -2.1102053118 2.0983772179 0.5532840727 0 -5.1879742045 0.5651016999 -2.0253418358 0 -6.0588276636 3.1995380034 1.0165654273 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5759,2.5532,-.3771;5.5758,.7286,-1.5565;4.0118,2.2073,-1.8522;-.0744,1.2161,-.7614;.7518,-2.808,1.5958;-1.6187,-.4637,-.7147;-1.268,-2.4048,.5349;-4.0523,2.7262,.8972;-5.7597,1.8801,-.5412;-2.0914,-1.638,-.2426;.542,-.7386,.4306;-2.4521,.3799,-1.5929;-.3171,.0857,-.3562;.1494,-1.9966,.9146;1.8972,-.2385,.7714;-3.3968,-2.1157,-.507;-1.6806,-3.6102,1.0251;-3.4866,1.1839,-.8431;2.6617,.4595,-.1749;-3.807,-3.3291,-.007;2.4529,-.4552,2.0413;-2.9304,-4.1016,.7736;3.9344,.9196,.1463;3.7246,.0146,2.3571;4.478,.7033,1.4129;-3.1439,2.0104,.2325;-4.8345,1.1689,-1.1906;4.7628,1.6048,-.9033;-5.3163,2.6209,.476;-2.9169,-.2466,-2.3562;-1.7534,1.0516,-2.0894;-4.0755,-1.5131,-1.0869;-.9268,-4.1112,1.616;2.2578,.6582,-1.1564;-4.811,-3.6798,-.2142;1.888,-1.0011,2.7842;-3.2226,-5.0597,1.1802;4.1287,-.158,3.3479;5.4665,1.0743,1.6526;-2.1102,2.0984,.5533;-5.188,.5651,-2.0253;-6.0588,3.1995,1.0166; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF6/o #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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 745 A 716 A 716 1148 745 102 102 2655.4413177278 42 42 42 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 -0.0460350947 0.000000 2.172547 0.000000 2.177626 2.172615 0.000000 5.819111 5.726723 4.343930 0.000000 7.477089 6.761298 6.904335 4.736364 0.000000 7.808862 7.341079 6.334892 2.282271 4.056348 0.000000 8.500209 7.812203 7.405875 4.026988 2.316870 2.335094 0.000000 9.713713 10.134654 8.535687 4.566657 7.361758 4.323861 5.849011 0.000000 11.356779 11.438997 9.864487 5.728120 8.303315 4.761397 6.300273 2.387502 0.000000 8.739109 8.131018 7.390972 3.533181 3.582269 1.351053 1.367667 4.918342 5.091369 0.000000 6.068675 5.607192 5.092074 2.371019 2.384202 2.460858 2.462400 5.773174 6.892935 2.862994 0.000000 8.405326 8.035527 6.722204 2.653975 5.531314 1.475548 3.699218 3.777035 3.781120 2.454641 3.782787 0.000000 6.388786 6.048185 5.047634 1.225101 3.650605 1.457592 2.810938 4.742832 5.733715 2.476345 1.427080 2.484715 0.000000 7.198304 6.555779 6.343951 3.630502 1.218782 2.851434 1.523162 6.321330 7.215624 2.547339 1.403879 4.324652 2.483663 0.000000 4.758718 4.459408 4.163729 2.890087 2.931595 3.823712 3.842884 6.648399 8.052256 4.346916 1.484213 4.988772 2.505926 2.483170 0.000000 10.115619 9.471004 8.682521 4.712149 4.702337 2.436003 2.387619 5.083853 4.642281 1.414996 4.276620 2.880999 3.788644 3.822395 5.760617 0.000000 9.623391 8.839920 8.632784 5.391154 2.624049 3.595999 1.365022 6.766925 7.016795 2.380197 3.679555 4.834229 4.174544 2.442290 4.922714 2.743352 0.000000 9.177202 9.101816 7.634874 3.413253 6.312494 2.493937 4.438428 2.393222 2.396449 3.204663 4.641891 1.509509 3.389450 5.140531 5.797792 3.317894 5.452954 0.000000 3.594069 3.236257 2.773318 2.898801 4.178435 4.411976 4.914341 7.166930 8.548223 5.195753 2.509005 5.307297 3.007629 3.678376 1.402474 6.591466 6.070992 6.226751 0.000000 11.080491 10.339376 9.756542 5.929608 4.860380 3.674238 2.755761 6.127355 5.588721 2.420451 5.080913 4.255308 4.895136 4.275297 6.534184 1.374922 2.380324 4.600931 7.498345 0.000000 4.965169 4.908997 4.967804 4.127473 2.937296 4.916661 4.462657 7.331269 8.920153 5.221634 2.515211 6.161402 3.703179 2.991835 1.403039 6.593145 5.298260 6.803194 2.406605 7.186131 0.000000 10.861331 10.055659 9.741262 6.228298 3.988509 4.143729 2.387382 6.920503 6.746439 2.793961 4.846155 5.090535 5.063601 3.733168 6.183028 2.408567 1.366340 5.555154 7.278381 1.405212 6.624414 0.000000 2.374292 2.372829 2.378733 4.120983 5.111243 5.787197 6.186109 8.222784 9.765761 6.557632 3.786659 6.640962 4.361532 4.839430 2.425265 7.961553 7.267636 7.491271 1.390901 8.831966 2.770566 8.528279 0.000000 4.165079 4.387821 4.754906 5.059816 4.169458 6.181917 5.839578 8.364457 10.091193 6.581455 3.795800 7.340772 4.868546 4.348299 2.432721 7.965918 6.642980 7.975573 2.781855 8.572889 1.392055 7.983740 2.398063 0.000000 2.798513 3.165906 3.624969 5.071019 5.123203 6.561890 6.591524 8.782001 10.488727 7.167929 4.305374 7.560725 5.148212 5.125825 2.821169 8.581681 7.528889 8.291844 2.424747 9.322941 2.416245 8.853271 1.395178 1.390492 0.000000 8.757990 8.993207 7.455841 3.322729 6.344536 3.056904 4.806764 1.333877 2.730895 3.826781 4.602402 2.543447 3.470140 5.231384 5.546239 4.199505 5.861809 1.399129 6.023024 5.385855 6.377730 6.139679 7.162386 7.461514 7.822764 0.000000 10.533530 10.426062 8.931594 4.779608 7.401824 3.637721 5.335596 2.719537 1.335455 4.037542 5.930688 2.541726 4.719771 6.268283 7.151616 3.650078 6.139712 1.392086 7.597896 4.763245 8.135646 5.938197 8.873709 9.336865 9.680778 2.364610 0.000000 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7.131318 7.156656 2.871264 3.211672 6.646290 4.662452 1.763568 0.000000 10.497048 9.919332 8.934832 4.854174 5.672437 2.697309 3.362615 4.680700 3.827275 2.159856 4.921725 2.544615 4.149160 4.699937 6.383619 1.077082 3.820187 2.771262 7.078999 2.129808 7.316012 3.387223 8.461472 8.662362 9.182765 3.876060 2.789262 9.373862 4.590490 2.134814 3.602056 0.000000 9.522169 8.704700 8.737375 5.895690 2.125182 4.383542 2.048627 7.552198 7.994114 3.305674 3.864846 5.726554 4.677145 2.474248 4.866864 3.819654 1.080912 6.374754 6.080732 3.397264 4.996903 2.173513 7.148410 6.261553 7.241014 6.656134 7.143287 8.449287 8.117216 5.888452 6.408431 4.895917 0.000000 3.899823 3.342837 2.441437 2.430334 4.675161 4.059644 4.967282 6.950581 8.133327 5.002274 2.722767 4.738161 2.756443 3.972631 2.156476 6.331716 6.203882 5.776827 1.079868 7.348513 3.391655 7.300549 2.139287 3.861472 3.396016 5.738989 7.110710 2.689827 7.992742 5.388403 4.136985 6.695452 6.369819 0.000000 12.114610 11.363130 10.732295 6.834038 5.914442 4.558974 3.839135 6.545776 5.649663 3.400837 6.141677 4.893502 5.864641 5.358428 7.603504 2.128784 3.367507 5.079810 8.542565 1.083450 8.261241 2.165703 9.887625 9.649665 10.399201 5.946147 4.946040 10.957086 6.358482 4.467934 5.937268 2.448880 4.315386 8.347003 0.000000 6.018921 5.952561 6.025009 4.619388 2.443028 4.982820 4.121962 7.262284 8.823091 5.040131 2.724032 6.316811 3.988235 2.740297 2.152483 6.324836 4.757799 6.842347 3.389379 6.756012 1.081151 6.072322 3.851625 2.141740 3.390182 6.395387 8.105563 5.352824 8.387452 7.076716 6.420723 7.128181 4.354393 4.291675 7.812946 0.000000 11.738572 10.881395 10.693015 7.284659 4.586759 5.223612 3.359267 7.835062 7.586828 3.874496 5.779739 6.154077 6.105526 4.563269 7.044361 3.397568 2.121994 6.568492 8.180551 2.178500 7.358855 1.080953 9.383084 8.683118 9.621041 7.133741 6.856655 10.607613 7.991929 5.980393 7.084948 4.294794 2.521925 8.257571 2.524168 6.720340 0.000000 4.829147 5.189680 5.713977 6.036634 4.636353 7.044923 6.487358 9.014047 10.819382 7.332902 4.659656 8.246607 5.791798 5.013572 3.409476 8.679035 7.145650 8.795306 3.865640 9.180754 2.145668 8.485866 3.383639 1.083824 2.146632 8.203591 10.133973 4.645691 10.255663 9.065558 8.101017 9.424016 6.647190 4.945245 10.247375 2.459499 9.097588 0.000000 2.513724 3.229516 3.960266 6.045617 6.107704 7.626916 7.662095 9.690513 11.466865 8.250467 5.388036 8.585947 6.201828 6.184359 3.903832 9.664280 8.568470 9.295040 3.403626 10.399130 3.401846 9.903086 2.154128 2.157196 1.082709 8.776802 10.686586 2.703630 10.956514 9.385955 8.132040 10.259083 8.231955 4.284849 11.476605 4.288731 10.646536 2.486409 0.000000 7.755588 8.087174 6.578555 2.578970 5.775030 2.900610 4.581329 2.069805 3.816335 3.820221 3.885532 2.770542 2.844826 4.690948 4.644082 4.531912 5.744112 2.163499 5.097771 5.714066 5.436605 6.257915 6.171869 6.452971 6.788913 1.085940 3.365554 7.042946 3.249351 3.822906 2.864772 4.426672 6.410051 4.906769 6.424181 5.528959 7.271027 7.198945 7.724194 0.000000 11.069357 10.775246 9.346804 5.307498 7.731220 3.938991 5.544479 3.808038 2.063634 4.197667 6.368925 2.776074 5.171171 6.610063 7.659419 3.563795 6.248192 2.162229 8.065520 4.598422 8.715560 5.891452 9.383969 9.947008 10.260178 3.371167 1.089161 10.067618 3.240286 2.434365 3.469448 2.537171 7.299639 7.496834 4.630469 8.697942 6.765804 10.779358 11.282906 4.298012 0.000000 11.735745 12.169272 10.518184 6.550411 9.100084 6.010913 7.388690 2.065069 2.063302 6.381795 7.708602 5.269551 6.674389 8.096432 8.670525 6.136736 8.095775 3.760052 9.218189 6.981521 9.319667 7.946899 10.286853 10.375751 10.835708 3.244278 3.239463 11.105679 1.085511 5.755261 5.726902 5.528784 8.952326 8.963592 7.099064 9.160896 8.734150 10.976956 11.736841 4.125385 4.117261 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9731,-1.7516,.0839;-5.6982,-.3774,-1.5762;-4.3666,-2.079,-1.3493;-.1855,-1.385,-.3972;-.4255,3.2311,.6358;1.5884,.0022,-.7684;1.5193,2.2556,-.1602;3.5178,-2.8709,1.8237;5.3393,-2.7346,.2863;2.2257,1.1863,-.6379;-.5151,.901,.1389;2.2939,-1.1709,-1.3192;.2182,-.2303,-.3291;.0551,2.1788,.2523;-1.931,.7172,.5442;3.5886,1.3785,-.9661;2.1015,3.4828,-.0246;3.1948,-1.8514,-.3173;-2.7842,-.117,-.1927;4.1696,2.6164,-.8237;-2.4562,1.3758,1.6663;3.4115,3.6994,-.3472;-4.1125,-.2802,.1863;-3.785,1.2017,2.043;-4.6258,.3752,1.3059;2.7283,-2.2659,.935;4.5323,-2.1271,-.5874;-5.0264,-1.1242,-.6563;4.786,-3.0715,1.4527;2.8502,-.8697,-2.2087;1.5071,-1.8561,-1.6312;4.1748,.543,-1.3104;1.4261,4.2359,.3561;-2.4081,-.6519,-1.0521;5.2154,2.7472,-1.0749;-1.8216,2.0337,2.2437;3.8388,4.6848,-.225;-4.1651,1.7147,2.9188;-5.6594,.2327,1.5949;1.691,-2.1106,1.2163;4.9755,-1.8532,-1.5439;5.4323,-3.5607,2.1747; 0.2592956 0.0929927 0.0764563 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= 716 RedAO= T EigKep= 1.36D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38979611875 -1439.38979611848 0.000000000270 -1439.38979612 2 1.433987065101e+03 -8.678653116205e+03 3.149880972353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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 2.6097 475.10 0.1498 0.000 102 103 0.70387 -1439.29389247 2 Singlet-A 3.4835 355.92 0.0209 0.000 102 105 0.69346 3 Singlet-A 3.5892 345.44 0.0004 0.000 102 104 0.70439 4 Singlet-A 3.6510 339.59 0.0006 0.000 101 103 0.70182 5 Singlet-A 3.9231 316.04 0.0001 0.000 97 103 -0.10206 98 103 -0.10901 99 103 -0.12937 100 103 -0.17167 102 106 0.65309 6 Singlet-A 3.9439 314.37 0.0098 0.000 96 103 0.11784 97 103 0.31754 98 103 0.14005 99 103 0.34661 100 103 0.41040 102 106 0.26032 7 Singlet-A 4.0272 307.87 0.0010 0.000 97 103 -0.20747 99 103 -0.39216 100 103 0.51832 100 104 -0.12722 8 Singlet-A 4.1307 300.15 0.0181 0.000 97 103 0.11954 98 103 0.58984 99 103 -0.31136 100 104 0.11487 9 Singlet-A 4.1836 296.36 0.0472 0.000 96 103 0.10188 97 103 0.53042 98 103 -0.22927 99 103 -0.30465 100 104 -0.15513 102 109 -0.11060 10 Singlet-A 4.2001 295.20 0.0012 0.000 98 103 -0.17164 98 104 -0.15313 100 103 0.12637 100 104 0.63217 PT24348.200S 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1.95620 1.96255 1.96646 1.97306 1.98172 1.99351 2.00265 2.00651 2.01479 2.02872 2.03876 2.05106 2.05973 2.06363 2.07266 2.08180 2.09301 2.10607 2.12567 2.13039 2.14222 2.14834 2.16110 2.16683 2.16979 2.19217 2.20085 2.21218 2.23447 2.23780 2.26115 2.27359 2.28421 2.29774 2.31135 2.31396 2.34070 2.35175 2.37074 2.37548 2.38365 2.39744 2.40597 2.41522 2.42224 2.42970 2.44174 2.46080 2.47212 2.48110 2.49344 2.51069 2.52764 2.57230 2.58090 2.58734 2.60065 2.62580 2.65126 2.66029 2.66520 2.66596 2.67463 2.68233 2.68816 2.70095 2.70346 2.71643 2.71997 2.72719 2.73141 2.74813 2.75014 2.76337 2.77140 2.78335 2.79233 2.80136 2.80624 2.80942 2.81458 2.81872 2.82517 2.83100 2.83962 2.84673 2.85195 2.85775 2.86545 2.87650 2.88213 2.88476 2.89499 2.89991 2.90481 2.91132 2.92333 2.92627 2.93799 2.94295 2.95611 2.96200 2.96913 2.97926 2.98463 2.99558 3.00642 3.01028 3.02653 3.04676 3.05781 3.08873 3.11812 3.18875 3.20746 3.21144 3.23837 3.25953 3.27855 3.31634 3.32965 3.35772 3.36228 3.37487 3.38708 3.39821 3.40662 3.43645 3.45280 3.49474 3.50857 3.52699 3.53456 3.56664 3.57124 3.59209 3.59733 3.60581 3.63743 3.64313 3.66016 3.66958 3.71545 3.73150 3.75395 3.76074 3.76459 3.77178 3.78341 3.79507 3.79611 3.80174 3.80557 3.85446 3.85683 3.90194 3.91266 3.93123 3.93211 3.94097 3.94181 3.97270 3.98408 3.99165 4.00976 4.03162 4.09404 4.12107 4.14982 4.16754 4.17353 4.18409 4.21554 4.26636 4.28444 4.36776 4.40002 4.43196 4.48685 4.71573 4.85312 4.85971 4.87200 4.92343 4.93207 4.94750 5.07652 5.08166 5.12632 5.25433 5.25749 5.29814 5.33347 5.80146 5.82941 6.33999 6.36662 6.38410 6.40501 6.41520 6.42711 6.48277 6.74089 6.75547 23.51913 23.62521 23.67281 23.74702 23.80687 23.85133 23.89211 23.91068 23.92400 23.94498 23.95250 23.96872 23.97464 24.03968 24.06290 24.07419 24.08040 24.09893 24.12757 24.18852 35.52601 35.59181 35.61021 35.63549 50.05338 50.07592 66.77070 66.78398 66.83276 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 F F F O O N N N N 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 -0.116223 -0.075583 -0.121515 -0.247395 -0.276995 0.262319 0.071100 -0.069331 -0.049500 -0.128881 1.197079 -0.842172 -1.117491 -0.883066 1.289345 0.204219 0.398589 0.810036 -0.629506 -0.434499 0.041019 -0.316815 -0.631742 -0.580520 -0.279063 -0.106345 -0.371269 0.927232 -0.006213 0.170753 0.244040 0.134109 0.202933 0.149660 0.155273 0.141813 0.153131 0.127592 0.141170 0.180286 0.130703 0.151723 -0.00000 8.9666 4.8557 -1.8034 10.3552 -168.6054 -167.7073 -162.6638 14.3119 -18.6209 2.0217 -2.2799 -1.3818 3.6617 14.3119 -18.6209 2.0217 18.4544 27.2492 -26.8398 39.1939 121.0122 13.3313 -23.9583 -1.9548 -15.9548 -6.4706 -12737.8510 -3936.0085 -1158.6194 435.7224 -269.6022 447.7371 12.3548 29.7446 92.4474 -2642.1707 -2104.7432 -888.5183 -42.0739 25.2926 -13.6753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-11-03T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3897961 RMSD=7.592e-09 PG=C01 [X(C20H13F3N4O2)] 0 5.5759287635 2.5531687265 -0.3771190634 0 5.5758238641 0.7285775927 -1.5564531801 0 4.0118065739 2.2073004442 -1.8522292424 0 -0.0744463576 1.2161446675 -0.7614163787 0 0.7518253023 -2.8080450789 1.5957666489 0 -1.6187211612 -0.4636762045 -0.714732262 0 -1.2680399941 -2.404842888 0.5348906712 0 -4.0522855707 2.726207199 0.897155147 0 -5.7596978934 1.8800630119 -0.541228512 0 -2.0914201751 -1.6379746448 -0.2425860865 0 0.5419589752 -0.7385800118 0.4305673608 0 -2.4520530345 0.3799298241 -1.592870867 0 -0.3171168215 0.0857480091 -0.3562177063 0 0.1494163978 -1.9965679607 0.9145642033 0 1.8971800666 -0.2384587539 0.7713662501 0 -3.3968202463 -2.1157358273 -0.5069513136 0 -1.6805616311 -3.6101824268 1.0250618722 0 -3.4865684479 1.1838610623 -0.8431444645 0 2.6616896745 0.4594551164 -0.1748760275 0 -3.8069931778 -3.3291000932 -0.0070343119 0 2.4528535121 -0.4552376635 2.0413083626 0 -2.930412895 -4.1016402718 0.7736130103 0 3.9343657096 0.9196012095 0.146321433 0 3.7245918566 0.0146057488 2.3571326571 0 4.4779782868 0.7033010506 1.412899913 0 -3.1439446419 2.0104163469 0.2324842453 0 -4.8345106365 1.168884686 -1.1906076005 0 4.762761029 1.6047759238 -0.9033478768 0 -5.3163339333 2.6209162278 0.4759791247 0 -2.9168857491 -0.246582657 -2.3561897207 0 -1.7534045175 1.0516154002 -2.0894235513 0 -4.0754729468 -1.5131101985 -1.0869323267 0 -0.9267903244 -4.111210524 1.6159685479 0 2.2577532869 0.6581764715 -1.156436394 0 -4.810975958 -3.6797635367 -0.2141993965 0 1.8880100353 -1.0010866667 2.784199692 0 -3.2225795277 -5.0596571824 1.180187318 0 4.1286835208 -0.1580110076 3.3478840396 0 5.466466796 1.0743466598 1.6526372591 0 -2.1102053118 2.0983772179 0.5532840727 0 -5.1879742045 0.5651016999 -2.0253418358 0 -6.0588276636 3.1995380034 1.0165654273 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5759,2.5532,-.3771;5.5758,.7286,-1.5565;4.0118,2.2073,-1.8522;-.0744,1.2161,-.7614;.7518,-2.808,1.5958;-1.6187,-.4637,-.7147;-1.268,-2.4048,.5349;-4.0523,2.7262,.8972;-5.7597,1.8801,-.5412;-2.0914,-1.638,-.2426;.542,-.7386,.4306;-2.4521,.3799,-1.5929;-.3171,.0857,-.3562;.1494,-1.9966,.9146;1.8972,-.2385,.7714;-3.3968,-2.1157,-.507;-1.6806,-3.6102,1.0251;-3.4866,1.1839,-.8431;2.6617,.4595,-.1749;-3.807,-3.3291,-.007;2.4529,-.4552,2.0413;-2.9304,-4.1016,.7736;3.9344,.9196,.1463;3.7246,.0146,2.3571;4.478,.7033,1.4129;-3.1439,2.0104,.2325;-4.8345,1.1689,-1.1906;4.7628,1.6048,-.9033;-5.3163,2.6209,.476;-2.9169,-.2466,-2.3562;-1.7534,1.0516,-2.0894;-4.0755,-1.5131,-1.0869;-.9268,-4.1112,1.616;2.2578,.6582,-1.1564;-4.811,-3.6798,-.2142;1.888,-1.0011,2.7842;-3.2226,-5.0597,1.1802;4.1287,-.158,3.3479;5.4665,1.0743,1.6526;-2.1102,2.0984,.5533;-5.188,.5651,-2.0253;-6.0588,3.1995,1.0166; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF6/o #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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 1422 A 1248 A 1248 1825 1422 102 102 2655.4413177278 42 42 42 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 -0.0460350947 0.000000 2.172547 0.000000 2.177626 2.172615 0.000000 5.819111 5.726723 4.343930 0.000000 7.477089 6.761298 6.904335 4.736364 0.000000 7.808862 7.341079 6.334892 2.282271 4.056348 0.000000 8.500209 7.812203 7.405875 4.026988 2.316870 2.335094 0.000000 9.713713 10.134654 8.535687 4.566657 7.361758 4.323861 5.849011 0.000000 11.356779 11.438997 9.864487 5.728120 8.303315 4.761397 6.300273 2.387502 0.000000 8.739109 8.131018 7.390972 3.533181 3.582269 1.351053 1.367667 4.918342 5.091369 0.000000 6.068675 5.607192 5.092074 2.371019 2.384202 2.460858 2.462400 5.773174 6.892935 2.862994 0.000000 8.405326 8.035527 6.722204 2.653975 5.531314 1.475548 3.699218 3.777035 3.781120 2.454641 3.782787 0.000000 6.388786 6.048185 5.047634 1.225101 3.650605 1.457592 2.810938 4.742832 5.733715 2.476345 1.427080 2.484715 0.000000 7.198304 6.555779 6.343951 3.630502 1.218782 2.851434 1.523162 6.321330 7.215624 2.547339 1.403879 4.324652 2.483663 0.000000 4.758718 4.459408 4.163729 2.890087 2.931595 3.823712 3.842884 6.648399 8.052256 4.346916 1.484213 4.988772 2.505926 2.483170 0.000000 10.115619 9.471004 8.682521 4.712149 4.702337 2.436003 2.387619 5.083853 4.642281 1.414996 4.276620 2.880999 3.788644 3.822395 5.760617 0.000000 9.623391 8.839920 8.632784 5.391154 2.624049 3.595999 1.365022 6.766925 7.016795 2.380197 3.679555 4.834229 4.174544 2.442290 4.922714 2.743352 0.000000 9.177202 9.101816 7.634874 3.413253 6.312494 2.493937 4.438428 2.393222 2.396449 3.204663 4.641891 1.509509 3.389450 5.140531 5.797792 3.317894 5.452954 0.000000 3.594069 3.236257 2.773318 2.898801 4.178435 4.411976 4.914341 7.166930 8.548223 5.195753 2.509005 5.307297 3.007629 3.678376 1.402474 6.591466 6.070992 6.226751 0.000000 11.080491 10.339376 9.756542 5.929608 4.860380 3.674238 2.755761 6.127355 5.588721 2.420451 5.080913 4.255308 4.895136 4.275297 6.534184 1.374922 2.380324 4.600931 7.498345 0.000000 4.965169 4.908997 4.967804 4.127473 2.937296 4.916661 4.462657 7.331269 8.920153 5.221634 2.515211 6.161402 3.703179 2.991835 1.403039 6.593145 5.298260 6.803194 2.406605 7.186131 0.000000 10.861331 10.055659 9.741262 6.228298 3.988509 4.143729 2.387382 6.920503 6.746439 2.793961 4.846155 5.090535 5.063601 3.733168 6.183028 2.408567 1.366340 5.555154 7.278381 1.405212 6.624414 0.000000 2.374292 2.372829 2.378733 4.120983 5.111243 5.787197 6.186109 8.222784 9.765761 6.557632 3.786659 6.640962 4.361532 4.839430 2.425265 7.961553 7.267636 7.491271 1.390901 8.831966 2.770566 8.528279 0.000000 4.165079 4.387821 4.754906 5.059816 4.169458 6.181917 5.839578 8.364457 10.091193 6.581455 3.795800 7.340772 4.868546 4.348299 2.432721 7.965918 6.642980 7.975573 2.781855 8.572889 1.392055 7.983740 2.398063 0.000000 2.798513 3.165906 3.624969 5.071019 5.123203 6.561890 6.591524 8.782001 10.488727 7.167929 4.305374 7.560725 5.148212 5.125825 2.821169 8.581681 7.528889 8.291844 2.424747 9.322941 2.416245 8.853271 1.395178 1.390492 0.000000 8.757990 8.993207 7.455841 3.322729 6.344536 3.056904 4.806764 1.333877 2.730895 3.826781 4.602402 2.543447 3.470140 5.231384 5.546239 4.199505 5.861809 1.399129 6.023024 5.385855 6.377730 6.139679 7.162386 7.461514 7.822764 0.000000 10.533530 10.426062 8.931594 4.779608 7.401824 3.637721 5.335596 2.719537 1.335455 4.037542 5.930688 2.541726 4.719771 6.268283 7.151616 3.650078 6.139712 1.392086 7.597896 4.763245 8.135646 5.938197 8.873709 9.336865 9.680778 2.364610 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9731,-1.7516,.0839;-5.6982,-.3774,-1.5762;-4.3666,-2.079,-1.3493;-.1855,-1.385,-.3972;-.4255,3.2311,.6358;1.5884,.0022,-.7684;1.5193,2.2556,-.1602;3.5178,-2.8709,1.8237;5.3393,-2.7346,.2863;2.2257,1.1863,-.6379;-.5151,.901,.1389;2.2939,-1.1709,-1.3192;.2182,-.2303,-.3291;.0551,2.1788,.2523;-1.931,.7172,.5442;3.5886,1.3785,-.9661;2.1015,3.4828,-.0246;3.1948,-1.8514,-.3173;-2.7842,-.117,-.1927;4.1696,2.6164,-.8237;-2.4562,1.3758,1.6663;3.4115,3.6994,-.3472;-4.1125,-.2802,.1863;-3.785,1.2017,2.043;-4.6258,.3752,1.3059;2.7283,-2.2659,.935;4.5323,-2.1271,-.5874;-5.0264,-1.1242,-.6563;4.786,-3.0715,1.4527;2.8502,-.8697,-2.2087;1.5071,-1.8561,-1.6312;4.1748,.543,-1.3104;1.4261,4.2359,.3561;-2.4081,-.6519,-1.0521;5.2154,2.7472,-1.0749;-1.8216,2.0337,2.2437;3.8388,4.6848,-.225;-4.1651,1.7147,2.9188;-5.6594,.2327,1.5949;1.691,-2.1106,1.2163;4.9755,-1.8532,-1.5439;5.4323,-3.5607,2.1747; 0.2592956 0.0929927 0.0764563 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= 1248 RedAO= T EigKep= 1.10D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 8.78D-07 NBFU= 1243 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= 1373 1373 1373 1373 1373 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.39366372722 -1439.44153531612 -0.047871588893 -1439.48941193154 -0.047876615427 -1439.49019662491 -0.000784693368 -1439.49034989396 -0.000153269052 -1439.49036290968 -0.000013015720 -1439.49036499779 -0.000002088109 -1439.49036518845 -0.000000190653 -1439.49036522800 -0.000000039555 -1439.49036522909 -0.000000001089 -1439.49036522941 -0.000000000325 -1439.49036522963 -0.000000000212 -1439.49036522939 0.000000000235 -1439.49036523 13 1.433468805096e+03 -8.678856508967e+03 3.150502056008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.29489 1.30047 1.30332 1.30565 1.30903 1.31520 1.31953 1.32773 1.33076 1.33359 1.33532 1.34009 1.34629 1.34741 1.35123 1.35587 1.35875 1.36231 1.36626 1.36806 1.37337 1.37612 1.38060 1.38398 1.39100 1.39565 1.39845 1.40436 1.40726 1.41231 1.41517 1.42254 1.42546 1.43029 1.43243 1.43372 1.44302 1.44676 1.45044 1.45597 1.45984 1.46274 1.46812 1.46980 1.47403 1.47759 1.48270 1.48738 1.49429 1.49585 1.50138 1.50376 1.50938 1.51383 1.51574 1.51951 1.52121 1.52473 1.53156 1.54176 1.54347 1.55159 1.55800 1.56115 1.56729 1.57648 1.58231 1.58364 1.58725 1.59208 1.60675 1.61171 1.61670 1.62977 1.63338 1.63433 1.64060 1.64808 1.65385 1.65804 1.66097 1.66529 1.67196 1.67897 1.68180 1.68616 1.68926 1.69497 1.70532 1.71242 1.71757 1.72370 1.73098 1.73422 1.73783 1.74727 1.75651 1.75744 1.76088 1.77129 1.77634 1.78805 1.78931 1.80589 1.80672 1.81633 1.82194 1.83006 1.83319 1.83663 1.84790 1.85043 1.85835 1.86524 1.87192 1.88145 1.88778 1.89939 1.90399 1.90676 1.90956 1.92344 1.92551 1.94147 1.94638 1.95162 1.95759 1.96433 1.96640 1.97431 1.98183 1.99176 2.00158 2.00439 2.00535 2.01275 2.03011 2.03362 2.03802 2.05519 2.05946 2.06357 2.07558 2.08147 2.09456 2.09729 2.10504 2.10714 2.11434 2.12222 2.13115 2.13456 2.14673 2.15673 2.16336 2.16959 2.17815 2.18089 2.19781 2.19834 2.20982 2.22048 2.23152 2.23504 2.24505 2.25201 2.26180 2.27410 2.27928 2.30387 2.31584 2.31852 2.32976 2.34755 2.35802 2.36822 2.37710 2.38696 2.39175 2.40207 2.40696 2.42140 2.43809 2.44823 2.46273 2.46875 2.47076 2.47345 2.48485 2.49792 2.50043 2.51519 2.52240 2.53411 2.54280 2.54601 2.56264 2.57532 2.58409 2.59210 2.59736 2.60885 2.61777 2.62678 2.63591 2.64202 2.65166 2.65816 2.67308 2.68413 2.68864 2.70247 2.71390 2.72498 2.72984 2.73987 2.74869 2.74939 2.75659 2.77244 2.77957 2.78365 2.78662 2.79644 2.80436 2.81404 2.81770 2.81843 2.82505 2.83149 2.84112 2.84354 2.84732 2.85830 2.86179 2.86525 2.86999 2.88120 2.88332 2.88617 2.89733 2.90187 2.90732 2.91222 2.91281 2.92012 2.92862 2.93816 2.94428 2.94831 2.95072 2.95597 2.96257 2.96699 2.97573 2.97919 2.98360 2.99467 2.99539 3.00138 3.01375 3.01905 3.02769 3.03902 3.05693 3.06560 3.07087 3.07323 3.07943 3.08440 3.08892 3.10380 3.10983 3.11535 3.12223 3.13969 3.14239 3.14365 3.15238 3.16844 3.17513 3.18568 3.19252 3.19763 3.19874 3.21001 3.21202 3.21885 3.22626 3.23298 3.24307 3.25128 3.26044 3.26307 3.26428 3.26795 3.27846 3.28490 3.28967 3.29316 3.30248 3.30720 3.31156 3.31413 3.33226 3.33583 3.33921 3.34361 3.35040 3.35221 3.36077 3.37316 3.37905 3.38760 3.39208 3.40804 3.41788 3.42659 3.43246 3.43888 3.44557 3.45980 3.46488 3.46945 3.47967 3.48997 3.49342 3.50656 3.51653 3.51836 3.52722 3.52828 3.53449 3.53825 3.55060 3.55453 3.56268 3.56720 3.57717 3.58573 3.58869 3.59729 3.60506 3.60978 3.61913 3.63059 3.64204 3.64528 3.65249 3.65695 3.66120 3.67448 3.68115 3.68970 3.69350 3.69949 3.71208 3.72436 3.73773 3.74341 3.74553 3.75233 3.76136 3.76414 3.77387 3.78439 3.79355 3.80898 3.82303 3.83086 3.84689 3.85978 3.87523 3.88840 3.89084 3.90166 3.92598 3.92794 3.94465 3.94504 3.95448 3.96115 3.96762 3.97819 3.99214 4.00049 4.02731 4.03319 4.04454 4.05417 4.06101 4.07730 4.08384 4.08620 4.09522 4.10861 4.12613 4.13193 4.13793 4.14116 4.15540 4.17227 4.17499 4.18142 4.18967 4.19226 4.19882 4.20288 4.20738 4.21643 4.23245 4.23715 4.24771 4.25964 4.27114 4.28335 4.28625 4.29633 4.30206 4.31421 4.32881 4.34067 4.35472 4.35846 4.36274 4.36813 4.37219 4.37757 4.38315 4.39173 4.39627 4.40407 4.41169 4.42154 4.42654 4.43216 4.43878 4.45052 4.45811 4.46521 4.47712 4.49216 4.50562 4.50748 4.51996 4.52305 4.53619 4.55136 4.55558 4.56670 4.59089 4.59350 4.60223 4.61966 4.62536 4.63598 4.64676 4.65274 4.66070 4.66885 4.67329 4.68071 4.68774 4.69183 4.69922 4.72280 4.72678 4.73261 4.73836 4.74168 4.74647 4.76135 4.76352 4.77803 4.78304 4.80248 4.80447 4.81034 4.81699 4.82413 4.82907 4.85019 4.87365 4.89137 4.89730 4.91073 4.91845 4.93386 4.94126 4.95244 4.96503 4.98530 4.99836 5.00327 5.01775 5.03622 5.07592 5.09820 5.11716 5.13394 5.14658 5.16000 5.16432 5.17930 5.18904 5.20198 5.20847 5.22968 5.23800 5.25487 5.29921 5.30996 5.35753 5.37740 5.38410 5.40781 5.43766 5.45553 5.48932 5.51153 5.53345 5.53526 5.54816 5.60664 5.63272 5.64915 5.65889 5.67403 5.72531 5.74726 5.77193 5.78316 5.80884 5.83862 5.86969 5.88260 5.90349 5.91639 5.91799 5.94423 5.95500 5.96790 5.98166 5.99628 6.03186 6.05939 6.07759 6.17841 6.19478 6.26046 6.28980 6.30507 6.36308 6.42433 6.44709 6.49731 6.50635 6.53880 6.54670 6.55059 6.57067 6.58871 6.60886 6.61088 6.61917 6.63044 6.64282 6.65254 6.68856 6.69516 6.74010 6.74330 6.75027 6.75628 6.80002 6.85083 6.85115 6.86278 6.87648 6.90147 6.91572 6.94102 7.02681 7.02816 7.06270 7.06530 7.06780 7.08998 7.10254 7.10969 7.11560 7.13271 7.18033 7.18558 7.19344 7.19477 7.20499 7.23238 7.24814 7.25164 7.26986 7.27832 7.28743 7.29635 7.30457 7.32626 7.33340 7.33587 7.34493 7.34774 7.35064 7.35993 7.36587 7.36673 7.38517 7.38599 7.39968 7.41189 7.43156 7.44337 7.44788 7.45980 7.46568 7.47122 7.47774 7.49252 7.49812 7.50779 7.52377 7.53128 7.54229 7.56611 7.56859 7.60591 7.63065 7.64434 7.65003 7.66615 7.66957 7.68298 7.70016 7.71110 7.73583 7.74765 7.75446 7.78020 7.79588 7.81718 7.82943 7.88116 7.89702 7.91858 7.92789 7.93670 7.93926 7.96998 7.98077 7.98858 7.99546 8.00597 8.02902 8.05473 8.06732 8.11970 8.12553 8.13029 8.14699 8.17015 8.18012 8.22749 8.25108 8.26104 8.29748 8.30232 8.31770 8.33638 8.35411 8.40130 8.44221 8.46247 8.48679 8.49655 8.50446 8.59432 8.62984 8.84284 8.89232 9.01093 9.11296 9.14337 9.40224 10.35742 10.38552 10.42781 10.47341 10.51270 10.51510 10.52821 10.64225 10.65489 10.68789 10.82073 10.93723 10.99035 11.07383 11.13245 11.24879 11.38452 11.50064 11.55140 11.64574 14.42393 14.47572 14.52579 14.55877 14.68462 14.69556 14.85073 14.89231 15.09151 15.13227 19.30663 19.31585 19.33480 19.36660 19.37035 19.37520 19.38839 19.39253 19.41922 19.46988 19.47531 19.48035 19.63864 19.86419 19.87767 24.08304 24.26807 24.43570 24.43955 24.54110 24.75445 24.86190 24.97168 25.02014 25.05826 25.15680 25.17103 25.19192 25.36423 25.43032 25.43145 25.51176 25.52679 25.70989 25.80226 36.11731 36.19626 36.26530 36.33516 50.48061 50.50409 66.97952 67.05232 67.07133 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 F F F O O N N N N 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 -0.502311 -0.451522 -0.518092 -0.768398 -0.795565 -0.490694 -1.015056 -0.944210 -0.909258 0.606908 0.956369 -0.503823 -0.002245 0.186885 0.696436 0.175244 0.357429 0.607326 -0.617463 -0.095847 -0.204659 -0.221860 0.323458 -0.317215 -0.404289 0.323407 0.103031 1.582143 0.641846 0.179640 0.219681 0.172564 0.210624 0.142353 0.152520 0.143336 0.155316 0.132150 0.141746 0.228374 0.163856 0.159864 -0.00000 8.7488 4.6875 -1.8084 10.0889 -167.6490 -166.9698 -162.0629 14.0556 -17.9678 1.7509 -2.0884 -1.4092 3.4977 14.0556 -17.9678 1.7509 14.3123 24.4157 -27.3429 36.7736 116.4716 11.7860 -24.1185 -2.6650 -16.0082 -6.0227 -12655.9166 -3929.6007 -1155.9665 429.8571 -254.0063 440.2562 11.3137 35.6585 89.7449 -2628.1978 -2097.7898 -884.4552 -44.4733 27.0587 -12.0985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-11-03T00:00:00.000 0 Single Point Triflumezopyrim CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4903652 RMSD=3.244e-09 Dipole=-3.1143052,-2.4562259,-0.1523916 Quadrupole=-5.7109291,2.5818229,3.1291063,13.3119683,9.5196028,1.4556013 PG=C01 [X(C20H13F3N4O2)] 0 5.5759287635 2.5531687265 -0.3771190634 0 5.5758238641 0.7285775927 -1.5564531801 0 4.0118065739 2.2073004442 -1.8522292424 0 -0.0744463576 1.2161446675 -0.7614163787 0 0.7518253023 -2.8080450789 1.5957666489 0 -1.6187211612 -0.4636762045 -0.714732262 0 -1.2680399941 -2.404842888 0.5348906712 0 -4.0522855707 2.726207199 0.897155147 0 -5.7596978934 1.8800630119 -0.541228512 0 -2.0914201751 -1.6379746448 -0.2425860865 0 0.5419589752 -0.7385800118 0.4305673608 0 -2.4520530345 0.3799298241 -1.592870867 0 -0.3171168215 0.0857480091 -0.3562177063 0 0.1494163978 -1.9965679607 0.9145642033 0 1.8971800666 -0.2384587539 0.7713662501 0 -3.3968202463 -2.1157358273 -0.5069513136 0 -1.6805616311 -3.6101824268 1.0250618722 0 -3.4865684479 1.1838610623 -0.8431444645 0 2.6616896745 0.4594551164 -0.1748760275 0 -3.8069931778 -3.3291000932 -0.0070343119 0 2.4528535121 -0.4552376635 2.0413083626 0 -2.930412895 -4.1016402718 0.7736130103 0 3.9343657096 0.9196012095 0.146321433 0 3.7245918566 0.0146057488 2.3571326571 0 4.4779782868 0.7033010506 1.412899913 0 -3.1439446419 2.0104163469 0.2324842453 0 -4.8345106365 1.168884686 -1.1906076005 0 4.762761029 1.6047759238 -0.9033478768 0 -5.3163339333 2.6209162278 0.4759791247 0 -2.9168857491 -0.246582657 -2.3561897207 0 -1.7534045175 1.0516154002 -2.0894235513 0 -4.0754729468 -1.5131101985 -1.0869323267 0 -0.9267903244 -4.111210524 1.6159685479 0 2.2577532869 0.6581764715 -1.156436394 0 -4.810975958 -3.6797635367 -0.2141993965 0 1.8880100353 -1.0010866667 2.784199692 0 -3.2225795277 -5.0596571824 1.180187318 0 4.1286835208 -0.1580110076 3.3478840396 0 5.466466796 1.0743466598 1.6526372591 0 -2.1102053118 2.0983772179 0.5532840727 0 -5.1879742045 0.5651016999 -2.0253418358 0 -6.0588276636 3.1995380034 1.0165654273