Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Triflumezopyrim CONF1 gas EM64L-G16RevC.01 5-Sep-2024 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:6.3447,.1206,.3119;5.2738,-.8378,-1.2913;5.8937,1.2131,-1.4808;-.5813,1.7909,-.8484;1.1715,-2.2115,.8918;-1.8165,-.1087,-.7991;-1.0137,-2.045,.201;-4.6662,2.3674,1.276;-6.273,1.4441,-.1901;-2.0285,-1.3666,-.3855;.4542,-.1179,.0558;-2.8605,.6124,-1.5176;-.6008,.6167,-.5359;.3528,-1.4588,.4156;1.7294,.5836,.3024;-3.2667,-2.0226,-.5335;-1.174,-3.3177,.6369;-3.9515,1.1443,-.6332;2.923,.1041,-.2336;-3.4247,-3.3067,-.0911;1.7603,1.7449,1.0666;-2.3554,-3.9776,.511;4.1139,.7782,-.016;2.9529,2.4123,1.2944;4.1328,1.9357,.7544;-3.6964,1.8862,.5166;-5.2919,.9642,-.9374;5.4014,.3094,-.6205;-5.9074,2.1206,.8856;-3.2744,-.0307,-2.2972;-2.3624,1.438,-2.0223;-4.1021,-1.504,-.9721;-.2881,-3.7445,1.0822;2.906,-.7965,-.8307;-4.3841,-3.7928,-.2035;.8443,2.1305,1.4926;-2.449,-4.9892,.8747;2.9603,3.3112,1.8959;5.0591,2.4657,.9335;-2.6806,2.1083,.8251;-5.5885,.4116,-1.8267;-6.7021,2.5144,1.5087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476333/Gau-2719599.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476333/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triflumezopyrim CONF1 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 1.3397 1.335 1.3413 1.2152 1.2098 1.3409 1.4582 1.4399 1.3543 1.5023 1.3548 1.3224 1.3244 1.3234 1.3223 1.4091 1.4151 1.3921 1.4761 1.5018 1.0921 1.0884 1.3935 1.3906 1.3673 1.0767 1.3591 1.0794 1.3919 1.3862 1.3857 1.0807 1.3986 1.0815 1.3855 1.0813 1.079 1.3906 1.4976 1.3824 1.0816 1.0822 1.0846 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 42 120.1771 123.3416 116.451 123.2308 121.4197 115.3495 116.7566 116.0969 119.0133 122.9045 118.0822 123.6247 117.8553 118.52 113.8945 109.3823 106.0161 110.7149 109.6873 106.8105 116.9561 126.6596 116.3832 115.4056 130.6773 113.8997 120.8066 120.523 118.6681 120.3146 120.0231 119.6411 121.9487 114.0211 124.0301 122.8293 121.815 115.3211 120.5535 119.0659 120.3777 120.1011 119.4087 120.4879 120.7813 119.7016 119.5165 118.1336 119.9628 121.9031 120.2388 121.546 118.2005 120.2933 119.845 119.8617 119.4608 120.7322 119.807 122.2716 116.677 121.0468 123.0851 116.325 120.5894 107.2165 106.4306 111.6248 106.9638 112.9339 111.3104 126.4612 116.7418 116.7969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 175.6772 -4.2881 -6.396 173.6388 77.7358 -46.7345 -161.566 -100.3299 135.1998 20.3683 -172.9727 7.3762 5.0257 -174.6255 -0.0281 179.9389 -179.9963 -0.0294 -176.4434 4.9107 3.5265 -175.1193 -0.0694 179.8275 179.9601 -0.1431 -0.575 178.6484 -0.2092 179.9518 0.0522 -179.6707 0.4677 -179.6933 -179.9462 -1.6259 0.0883 178.4085 178.5497 -1.8378 -1.4202 178.1922 177.9082 -3.7047 -2.122 176.2651 -123.3141 56.1323 56.7144 -123.8392 49.9608 -132.2807 173.7132 -8.5284 -68.6606 109.0978 178.992 -0.3876 -0.4645 -179.8441 -179.5861 0.6899 -0.128 -179.852 -0.0512 179.4113 -178.3778 1.0846 0.1059 -179.6462 -179.7805 0.4675 178.8999 -0.29 1.0071 -178.1829 -178.6523 1.0593 -0.7359 178.9756 0.7269 -177.8507 -179.9016 1.5207 -0.0446 179.7024 -179.5012 0.2458 0.4626 -179.6537 -179.813 0.0708 -0.3884 179.692 178.2361 -1.6834 -124.8846 -3.9903 116.3487 56.5098 177.404 -62.2569 -0.202 179.7183 179.9143 -0.1654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2660.7899360345 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= 1.37D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.31D-07 NBFU= 712 Berny optimization. local minimum Step number 29 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00284 0.00846 0.00946 0.01173 0.01334 0.01545 0.01606 0.01735 0.01762 0.01836 0.01991 0.02061 0.02145 0.02204 0.02232 0.02242 0.02254 0.02265 0.02274 0.02285 0.02302 0.02313 0.02320 0.02360 0.02382 0.02387 0.02427 0.02432 0.02498 0.02595 0.02706 0.03914 0.04343 0.04602 0.06069 0.06773 0.10181 0.10353 0.12448 0.13388 0.15287 0.15629 0.15861 0.15872 0.15983 0.15991 0.16001 0.16005 0.16012 0.16062 0.16100 0.21052 0.21547 0.21970 0.21996 0.22302 0.22756 0.23060 0.23124 0.23378 0.23498 0.24017 0.24473 0.24580 0.24677 0.24981 0.24997 0.25069 0.25479 0.26408 0.27187 0.28626 0.30390 0.32407 0.33474 0.34503 0.34647 0.34901 0.35045 0.35473 0.35533 0.35571 0.35798 0.35820 0.35852 0.35958 0.36101 0.36133 0.36549 0.36912 0.37511 0.38793 0.41202 0.42608 0.43735 0.44015 0.44666 0.45147 0.45572 0.46524 0.46902 0.47237 0.48175 0.48640 0.49386 0.50361 0.50856 0.51297 0.53584 0.54627 0.55666 0.56955 0.57451 0.59304 0.59977 0.61031 0.61564 0.96601 0.99177 -7.94096089e-10 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 2.56976 2.55843 2.56198 2.31620 2.30185 2.55348 2.78703 2.75500 2.58407 2.87676 2.57974 2.52053 2.52575 2.52365 2.52125 2.67357 2.69556 2.65513 2.80426 2.85293 2.06276 2.05821 2.64998 2.65270 2.59843 2.03564 2.58198 2.04277 2.64320 2.63098 2.62953 2.04104 2.65567 2.04741 2.62993 2.04191 2.04270 2.63537 2.83923 2.62854 2.04815 2.04581 2.05160 2.05815 2.05128 2.10219 2.15817 2.02195 2.15423 2.11489 2.01406 2.03125 2.02261 2.06526 2.15476 2.06316 2.13979 2.07750 2.06589 1.98116 1.90410 1.83561 1.93883 1.91454 1.88464 2.02859 2.21241 2.04212 2.00577 2.27869 1.99842 2.10222 2.11938 2.06159 2.10000 2.08627 2.09664 2.12631 1.97710 2.17978 2.12938 2.13312 2.02052 2.10382 2.09532 2.08404 2.09573 2.08584 2.10159 2.11125 2.08679 2.08508 2.06624 2.09049 2.12645 2.11139 2.08351 2.08733 2.10470 2.08718 2.09130 2.07358 2.09890 2.11067 2.13449 2.04584 2.10282 2.14564 2.02999 2.10755 1.85664 1.85441 1.95411 1.86694 1.96506 1.95926 2.21177 2.03548 2.03594 3.07569 -0.07001 -0.11270 3.02479 1.38605 -0.78620 -2.80414 -1.71227 2.39867 0.38073 -3.01470 0.13760 0.08207 -3.04882 0.00492 -3.13279 -3.13446 0.01103 -3.09462 0.07065 0.04487 -3.07305 -0.00538 3.13434 3.13827 -0.00520 -0.00666 3.12578 -0.00448 3.13852 0.00124 -3.13784 0.00715 -3.13584 3.13653 -0.03006 -0.00916 3.10743 3.10196 -0.05162 -0.03528 3.09432 3.12776 -0.04210 -0.01816 3.09517 -2.44825 0.69607 0.69750 -2.44136 0.90787 -2.25445 3.06122 -0.10110 -1.13969 1.98118 3.13659 -0.00545 -0.00764 3.13350 3.13895 -0.01484 0.00002 3.12942 0.00166 3.13570 -3.11478 0.01926 -0.00243 -3.13867 3.14126 0.00502 3.13587 0.00373 0.01375 -3.11839 -3.13300 0.00598 -0.01093 3.12805 0.01112 3.10551 -3.13003 -0.03564 0.00415 3.14028 -3.12982 0.00631 0.00433 -3.14090 -3.12508 0.01288 -0.00664 -3.14020 -3.10093 0.04870 -1.56209 0.52893 2.63701 1.53296 -2.65921 -0.55113 -0.00104 3.13246 -3.13899 -0.00549 0.00001 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-0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00005 -0.00006 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00021 0.00021 0.00021 0.00019 0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 2.56978 2.55843 2.56197 2.31620 2.30185 2.55348 2.78703 2.75501 2.58407 2.87675 2.57974 2.52053 2.52575 2.52365 2.52125 2.67358 2.69555 2.65513 2.80425 2.85294 2.06276 2.05821 2.64997 2.65270 2.59843 2.03564 2.58198 2.04276 2.64320 2.63098 2.62954 2.04104 2.65567 2.04741 2.62992 2.04191 2.04270 2.63537 2.83923 2.62854 2.04815 2.04581 2.05160 2.05815 2.05128 2.10220 2.15817 2.02195 2.15423 2.11489 2.01406 2.03126 2.02261 2.06526 2.15476 2.06315 2.13980 2.07749 2.06589 1.98117 1.90410 1.83561 1.93883 1.91454 1.88464 2.02860 2.21241 2.04212 2.00578 2.27868 1.99842 2.10223 2.11937 2.06159 2.10000 2.08627 2.09664 2.12631 1.97710 2.17978 2.12939 2.13311 2.02052 2.10382 2.09533 2.08404 2.09573 2.08584 2.10159 2.11125 2.08678 2.08509 2.06624 2.09049 2.12645 2.11139 2.08350 2.08734 2.10470 2.08718 2.09130 2.07358 2.09890 2.11067 2.13449 2.04584 2.10282 2.14565 2.02999 2.10755 1.85665 1.85442 1.95410 1.86695 1.96505 1.95926 2.21177 2.03548 2.03594 3.07567 -0.07003 -0.11273 3.02476 1.38603 -0.78622 -2.80415 -1.71227 2.39867 0.38073 -3.01469 0.13764 0.08207 -3.04879 0.00492 -3.13278 -3.13445 0.01103 -3.09462 0.07066 0.04487 -3.07304 -0.00538 3.13434 3.13826 -0.00520 -0.00666 3.12577 -0.00446 3.13851 0.00125 -3.13784 0.00714 -3.13583 3.13653 -0.03007 -0.00917 3.10742 3.10197 -0.05163 -0.03526 3.09431 3.12776 -0.04211 -0.01816 3.09516 -2.44830 0.69601 0.69746 -2.44142 0.90784 -2.25448 3.06120 -0.10112 -1.13972 1.98114 3.13658 -0.00546 -0.00764 3.13351 3.13895 -0.01484 0.00001 3.12941 0.00166 3.13570 -3.11478 0.01926 -0.00243 -3.13867 3.14126 0.00502 3.13587 0.00373 0.01375 -3.11839 -3.13300 0.00598 -0.01093 3.12806 0.01111 3.10548 -3.13003 -0.03566 0.00415 3.14028 -3.12982 0.00631 0.00433 -3.14090 -3.12508 0.01288 -0.00664 -3.14020 -3.10091 0.04872 -1.56187 0.52913 2.63722 1.53315 -2.65903 -0.55094 -0.00104 3.13246 -3.13899 -0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000518 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.956226e-10 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 1.3599 1.3539 1.3557 1.2257 1.2181 1.3512 1.4748 1.4579 1.3674 1.5223 1.3651 1.3338 1.3366 1.3355 1.3342 1.4148 1.4264 1.405 1.4839 1.5097 1.0916 1.0892 1.4023 1.4037 1.375 1.0772 1.3663 1.081 1.3987 1.3923 1.3915 1.0801 1.4053 1.0834 1.3917 1.0805 1.081 1.3946 1.5025 1.391 1.0838 1.0826 1.0857 1.0891 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 42 120.4466 123.6539 115.8494 123.4284 121.1743 115.3972 116.3823 115.8869 118.3308 123.4586 118.2102 122.6012 119.0318 118.3666 113.5124 109.097 105.1729 111.0869 109.695 107.9822 116.2298 126.7618 117.0051 114.9222 130.5595 114.5009 120.4483 121.4313 118.1203 120.3212 119.5347 120.1285 121.8284 113.2793 124.8922 122.0045 122.2186 115.7671 120.5401 120.0531 119.4067 120.0764 119.5099 120.4123 120.9657 119.5642 119.4665 118.3866 119.7762 121.8364 120.9735 119.3766 119.5951 120.5903 119.5865 119.8229 118.8075 120.2583 120.9326 122.2974 117.218 120.4825 122.9364 116.3099 120.7536 106.3775 106.2499 111.9623 106.9679 112.5896 112.2574 126.725 116.6244 116.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 176.2239 -4.0114 -6.457 173.3076 79.4148 -45.046 -160.6654 -98.1056 137.4336 21.8141 -172.7296 7.8839 4.7023 -174.6842 0.2816 -179.4955 -179.5911 0.6318 -177.3087 4.048 2.5707 -176.0726 -0.3081 179.5845 179.8095 -0.2979 -0.3814 179.0938 -0.2564 179.8237 0.0713 -179.785 0.4097 -179.6704 179.71 -1.7226 -0.5251 178.0423 177.7295 -2.9574 -2.0214 177.2917 179.2073 -2.4123 -1.0402 177.3403 -140.2744 39.8819 39.9641 -139.8797 52.0169 -129.1707 175.3952 -5.7924 -65.2992 113.5131 179.7132 -0.3124 -0.4379 179.5365 179.8485 -0.8502 0.0012 179.3026 0.0949 179.6623 -178.464 1.1035 -0.1391 -179.8327 179.9812 0.2876 179.6719 0.2135 0.7876 -178.6708 -179.5077 0.3424 -0.626 179.2241 0.6371 177.9324 -179.3375 -2.0422 0.2377 179.9247 -179.3257 0.3613 0.248 -179.9601 -179.0541 0.7379 -0.3806 -179.9202 -177.67 2.7904 -89.5009 30.3052 151.0893 87.8321 -152.3618 -31.5777 -0.0595 179.4769 -179.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457186643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.271815 7.119667 7.228997 6.672465 7.180050 6.850223 8.163686 5.875136 6.402712 4.896803 0.000000 3.278295 2.465384 3.919926 4.644622 2.439656 4.936484 4.140976 8.502002 9.596630 5.037498 2.717141 6.233962 3.981264 2.737920 2.156397 6.345336 4.810067 7.302410 1.080072 6.801831 3.392143 6.131592 2.139783 3.861014 3.395896 7.331145 8.561435 2.684522 9.500387 6.696698 6.164094 7.149603 4.419493 0.000000 10.811550 10.157312 11.773717 6.831011 5.914520 4.559311 3.838837 6.512566 5.655685 3.400504 6.140825 4.894537 5.863658 5.357434 7.600865 2.128894 3.367720 5.071854 8.282953 1.083443 8.514632 2.165709 9.665036 9.864272 10.394589 5.914322 4.958812 10.532160 6.342429 4.474751 5.940493 2.449494 4.315727 7.868027 0.000000 5.971109 6.015403 6.013993 2.411381 4.666947 4.121211 4.947427 5.462699 7.275198 5.005833 2.730345 4.855195 2.776408 3.970112 2.152864 6.310701 6.155013 5.228127 3.389133 7.301312 1.080534 7.242361 3.851710 2.140989 3.390269 4.560448 6.604547 5.353643 6.723588 5.845877 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10.072833 6.979282 8.481573 7.966154 11.063309 9.643842 10.884116 3.244079 3.239721 12.491560 1.085488 5.754140 5.726095 5.495650 9.006462 10.453904 7.081381 7.518390 8.753445 9.680866 11.796235 4.125019 4.117475 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:5.9979,.6111,-.9353;5.4172,1.0035,1.1212;6.5174,-.8089,.6243;-.6158,-1.8006,.9596;1.3145,2.1233,-.8643;-1.7983,.1457,.8156;-.9077,2.0405,-.2169;-4.5139,-2.4661,-1.3055;-6.231,-1.395,-.0393;-1.973,1.4054,.3589;.5331,.0593,.0373;-2.8906,-.5525,1.5188;-.579,-.6265,.6096;.4642,1.4003,-.3764;1.8155,-.667,-.1361;-3.2022,2.1012,.4406;-1.0171,3.3162,-.6904;-3.9346,-1.1259,.5911;3.0359,-.0252,.1189;-3.3062,3.3853,-.04;1.8474,-2.0049,-.5598;-2.1899,4.0136,-.618;4.2392,-.7062,-.0373;3.0558,-2.6759,-.7223;4.2623,-2.0343,-.4624;-3.596,-1.9513,-.4861;-5.295,-.8874,.7667;5.5332,.0202,.1978;-5.787,-2.1581,-1.0396;-3.3408,.1278,2.2441;-2.4063,-1.3581,2.0691;-4.0636,1.6099,.8613;-.0971,3.6956,-1.1125;3.048,1.0063,.4392;-4.2552,3.904,.0243;.9203,-2.5256,-.752;-2.24,5.0213,-1.0058;3.0545,-3.7087,-1.0511;5.2051,-2.5534,-.5788;-2.5585,-2.2051,-.6806;-5.6501,-.2663,1.5879;-6.5372,-2.5726,-1.7057; 0.3276917 0.0837774 0.0707848 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= 729 729 729 729 729 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= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.96D-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 -3.27073686e+00 1.77111604e+00 3.43072986e-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 0.011746965 -0.002417225 0.010880568 -0.001601347 -0.013130878 -0.007368785 0.006514799 0.010687521 -0.010401671 0.000607754 0.016821123 -0.003819634 0.012357568 -0.008437441 0.006369296 -0.001315382 0.000964026 -0.001949722 0.003122690 -0.001369454 0.001573049 0.002573010 0.006746742 0.010686520 -0.012189109 -0.002191642 -0.003419226 -0.008035363 -0.002334214 -0.002454503 0.002613094 0.001795910 0.000097780 -0.003517201 0.002392039 -0.007211562 0.002270043 -0.006178720 0.003828164 -0.002456522 0.005061727 -0.003393914 -0.000244154 -0.000168939 0.000097257 -0.004773223 0.002475831 -0.002282946 0.003111600 -0.007486660 0.003906707 0.000941677 0.000678735 -0.001730370 -0.000191020 -0.005324469 -0.003858597 -0.004839221 -0.003959834 0.000068801 -0.004385983 0.002721000 0.002975133 -0.002340672 -0.004613177 0.000990770 -0.001175218 0.000411251 0.000633383 -0.000272431 0.004197600 0.002918926 0.005098808 0.003479271 0.001284744 0.010082766 -0.000476533 -0.001141486 0.001720199 -0.005049022 -0.008313756 -0.011935997 0.002150838 0.004537278 -0.007565828 0.003867920 0.006363107 -0.000254067 -0.000723706 0.000148663 0.001520527 0.000959605 0.001038051 0.000368961 0.000449027 -0.000177893 0.001550064 0.000993782 -0.000015922 0.001320205 -0.000893194 -0.000138098 -0.001276149 -0.000852180 -0.000170395 -0.001489254 0.000256503 -0.000501177 0.000004350 -0.001308794 0.000434329 0.000050037 0.001306957 0.000889510 0.001629946 -0.000463148 -0.000697512 0.001833763 -0.000802853 -0.000695375 -0.000037494 -0.000759537 -0.000875918 -0.001143192 0.000524214 0.000896425 0.016821123 0.004692481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.38993966088 -1439.38994426879 -0.000004607907 -1439.38994430084 -0.000000032055 -1439.38994429912 0.000000001723 -1439.38994431427 -0.000000015149 -1439.38994431445 -0.000000000186 -1439.38994431450 -0.000000000043 -1439.38994431459 -0.000000000099 -1439.38994431463 -0.000000000039 -1439.38994431 9 1.433988013381e+03 -8.661430287598e+03 3.141236686251e+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) PT144366.900S Thu Sep 5 06:41:30 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.075246 -0.149605 -0.071702 -0.249952 -0.284501 0.259146 0.074051 -0.072692 -0.047999 -0.332027 0.883198 -0.858262 -1.176340 -0.705231 1.562812 0.402900 0.388507 0.777938 -0.442073 -0.490796 -0.298861 -0.326487 -0.877939 -0.562571 0.121693 -0.085645 -0.394255 0.977220 0.002440 0.172633 0.243852 0.140733 0.201596 0.137001 0.153328 0.133083 0.151729 0.125850 0.137997 0.174223 0.131406 0.148849 -0.00000 -24.70214 -24.70197 -24.69676 -19.11328 -19.10964 -14.44133 -14.41153 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25258 -10.24728 -10.24373 -10.23480 -10.22873 -10.19652 -10.19596 -10.19557 -10.18405 -10.18221 -10.17900 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2.36898 2.37342 2.38534 2.39793 2.40748 2.41444 2.42339 2.43284 2.44263 2.46086 2.46275 2.48374 2.48980 2.51354 2.53102 2.57542 2.57905 2.58671 2.59617 2.62567 2.65573 2.65739 2.66342 2.66862 2.66947 2.68230 2.68829 2.70255 2.70408 2.71463 2.72051 2.72295 2.73420 2.74302 2.74857 2.76396 2.77506 2.78015 2.79257 2.80271 2.80396 2.80779 2.81043 2.81678 2.82224 2.82857 2.83879 2.84415 2.85875 2.86004 2.86431 2.87468 2.87844 2.88525 2.89346 2.89606 2.90592 2.91201 2.92483 2.93074 2.93906 2.94364 2.94910 2.95377 2.97426 2.97590 2.98856 2.99783 3.00503 3.01392 3.02288 3.04434 3.05676 3.08349 3.11819 3.18789 3.20721 3.21563 3.23466 3.26667 3.27667 3.31391 3.32997 3.35975 3.36461 3.37042 3.38504 3.39722 3.40598 3.43572 3.45562 3.49631 3.50977 3.52542 3.53362 3.56486 3.57156 3.59342 3.60242 3.60726 3.63593 3.64255 3.66009 3.67030 3.71530 3.73160 3.75414 3.75920 3.76423 3.77219 3.78274 3.79431 3.79727 3.80153 3.80675 3.85426 3.85707 3.89927 3.91372 3.92679 3.93260 3.93749 3.93988 3.97233 3.97927 3.99155 4.00932 4.03281 4.09500 4.12091 4.14873 4.16651 4.17445 4.18570 4.21507 4.26476 4.28620 4.36994 4.40063 4.42939 4.48463 4.71578 4.85365 4.86136 4.86982 4.92150 4.93111 4.94956 5.07585 5.08238 5.12461 5.25175 5.25601 5.30733 5.32954 5.80338 5.82340 6.34346 6.36472 6.38103 6.40608 6.41325 6.43262 6.48133 6.73908 6.75497 23.51798 23.62626 23.67246 23.74431 23.80205 23.85248 23.89008 23.91165 23.92330 23.94523 23.95436 23.96678 23.97419 24.03628 24.06155 24.07398 24.07964 24.09859 24.12757 24.18857 35.52551 35.59143 35.60939 35.63363 50.05260 50.07824 66.77144 66.78149 66.83289 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 -0.069370 -0.122401 -0.124041 -0.252144 -0.276563 0.236618 0.074997 -0.073277 -0.048641 -0.335849 0.903998 -0.860494 -1.170515 -0.794887 1.474676 0.445331 0.395208 0.807536 -0.240701 -0.525076 -0.148131 -0.307706 -0.486170 -0.673727 -0.349008 -0.102656 -0.379427 0.915369 -0.010545 0.172219 0.242967 0.136965 0.203556 0.153969 0.155720 0.146977 0.153768 0.127244 0.141151 0.179034 0.132026 0.152001 -0.00000 -3.30751395e+00 1.79300888e+00 5.01761192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4069 4.5574 1.2753 9.6474 -188.5891 -150.7032 -167.0114 -26.5376 -7.3351 1.6759 -19.8212 18.0647 1.7565 -26.5376 -7.3351 1.6759 -6.2132 92.0285 22.1900 0.9255 29.7066 13.4485 10.0807 8.6955 -20.3463 17.6926 -15394.3135 -3235.3720 -711.1639 -357.4106 -27.1282 -275.7780 -86.5406 -2.6018 -30.7044 -2674.8201 -2371.5564 -748.9211 78.2808 3.5087 11.0739 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.3899443 3.359E-9 2.054E-6 -15.004316,13.4598466,1.5444694,19.1849291,6.593601,2.0773034 C01 [X(C20H13F3N4O2)] -3.2952041 -1.7783098 -0.6209168 0.000001339 -0.000002129 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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:5.9099,-.6094,.9022;5.3371,-.8781,-1.1762;6.4249,.9069,-.5657;-.7132,1.8751,-.8609;1.236,-2.142,.7243;-1.8843,-.0833,-.8404;-.9849,-2.0326,.0766;-4.6214,2.3772,1.4289;-6.3286,1.3757,.0942;-2.0526,-1.3697,-.4624;.4445,-.0311,-.0512;-2.9789,.6504,-1.5027;-.6703,.682,-.5836;.3827,-1.3954,.2791;1.7219,.6908,.1704;-3.2772,-2.0664,-.5904;-1.0878,-3.3357,.4704;-4.0288,1.1595,-.5447;2.9469,.073,-.1199;-3.3747,-3.3782,-.1899;1.7446,2.0003,.6755;-2.2561,-4.0342,.3518;4.1456,.7503,.0815;2.9485,2.6671,.8825;4.1595,2.0498,.5874;-3.6981,1.9191,.5823;-5.3873,.9242,-.7386;5.4446,.0473,-.1939;-5.8919,2.0785,1.1408;-3.423,.0132,-2.2697;-2.4981,1.4911,-2.0009;-4.1405,-1.5553,-.9828;-.1667,-3.7348,.8712;2.9661,-.9367,-.5029;-4.3204,-3.8975,-.2887;.8139,2.5027,.8966;-2.3011,-5.0641,.6769;2.94,3.6777,1.2742;5.0988,2.5664,.7384;-2.6627,2.1666,.7951;-5.7364,.3526,-1.5975;-6.6463,2.4469,1.8289; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Triflumezopyrim CONF1 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:5.9099,-.6094,.9022;5.3371,-.8781,-1.1762;6.4249,.9069,-.5657;-.7132,1.8751,-.8609;1.236,-2.142,.7243;-1.8843,-.0833,-.8404;-.9849,-2.0326,.0766;-4.6214,2.3772,1.4289;-6.3286,1.3757,.0941;-2.0526,-1.3697,-.4624;.4445,-.0311,-.0512;-2.9789,.6504,-1.5027;-.6703,.682,-.5836;.3827,-1.3954,.2791;1.7219,.6908,.1704;-3.2772,-2.0664,-.5904;-1.0878,-3.3357,.4704;-4.0288,1.1595,-.5447;2.9469,.073,-.1199;-3.3747,-3.3782,-.1899;1.7446,2.0003,.6755;-2.2561,-4.0342,.3518;4.1456,.7503,.0815;2.9485,2.6671,.8825;4.1595,2.0498,.5874;-3.6981,1.9191,.5823;-5.3873,.9242,-.7386;5.4446,.0473,-.1939;-5.8919,2.0785,1.1408;-3.423,.0132,-2.2697;-2.4981,1.4911,-2.0009;-4.1405,-1.5553,-.9828;-.1667,-3.7348,.8712;2.9661,-.9367,-.5029;-4.3204,-3.8975,-.2887;.8139,2.5027,.8966;-2.3011,-5.0641,.6769;2.94,3.6777,1.2742;5.0988,2.5664,.7384;-2.6627,2.1666,.7951;-5.7364,.3526,-1.5975;-6.6463,2.4469,1.8289; Optimization Triflumezopyrim CONF1 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: "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 1.3599 1.3539 1.3557 1.2257 1.2181 1.3512 1.4748 1.4579 1.3674 1.5223 1.3651 1.3338 1.3366 1.3355 1.3342 1.4148 1.4264 1.405 1.4839 1.5097 1.0916 1.0892 1.4023 1.4037 1.375 1.0772 1.3663 1.081 1.3987 1.3923 1.3915 1.0801 1.4053 1.0834 1.3917 1.0805 1.081 1.3946 1.5025 1.391 1.0838 1.0826 1.0857 1.0891 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 42 120.4466 123.6539 115.8494 123.4284 121.1743 115.3972 116.3823 115.8869 118.3308 123.4586 118.2102 122.6012 119.0318 118.3666 113.5124 109.097 105.1729 111.0869 109.695 107.9822 116.2298 126.7618 117.0051 114.9222 130.5595 114.5009 120.4483 121.4313 118.1203 120.3212 119.5347 120.1285 121.8284 113.2793 124.8922 122.0045 122.2186 115.7671 120.5401 120.0531 119.4067 120.0764 119.5099 120.4123 120.9657 119.5642 119.4665 118.3866 119.7762 121.8364 120.9735 119.3766 119.5951 120.5903 119.5865 119.8229 118.8075 120.2583 120.9326 122.2974 117.218 120.4825 122.9364 116.3099 120.7536 106.3775 106.2499 111.9623 106.9679 112.5896 112.2574 126.725 116.6244 116.6506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 176.2239 -4.0114 -6.457 173.3076 79.4148 -45.046 -160.6654 -98.1056 137.4336 21.8141 -172.7296 7.8839 4.7023 -174.6842 0.2816 -179.4955 -179.5911 0.6318 -177.3087 4.048 2.5707 -176.0726 -0.3081 179.5845 179.8095 -0.2979 -0.3814 179.0938 -0.2564 179.8237 0.0713 -179.785 0.4097 -179.6704 179.71 -1.7226 -0.5251 178.0423 177.7295 -2.9574 -2.0214 177.2917 179.2073 -2.4123 -1.0402 177.3403 -140.2744 39.8819 39.9641 -139.8797 52.0169 -129.1707 175.3952 -5.7924 -65.2992 113.5131 179.7132 -0.3124 -0.4379 179.5365 179.8485 -0.8502 0.0012 179.3026 0.0949 179.6623 -178.464 1.1035 -0.1391 -179.8327 179.9812 0.2876 179.6719 0.2135 0.7876 -178.6708 -179.5077 0.3424 -0.626 179.2241 0.6371 177.9324 -179.3375 -2.0422 0.2377 179.9247 -179.3257 0.3613 0.248 -179.9601 -179.0541 0.7379 -0.3806 -179.9202 -177.67 2.7904 -89.5009 30.3052 151.0893 87.8321 -152.3618 -31.5777 -0.0595 179.4769 -179.8509 -0.3146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00233 0.00513 0.00600 0.00698 0.00818 0.00932 0.01240 0.01350 0.01421 0.01442 0.01512 0.01598 0.01673 0.01689 0.01725 0.01923 0.01954 0.02051 0.02232 0.02286 0.02306 0.02412 0.02561 0.02607 0.02673 0.02797 0.02828 0.03024 0.03112 0.03765 0.03913 0.04266 0.04716 0.04943 0.05963 0.06485 0.09007 0.09490 0.10973 0.11372 0.11737 0.12069 0.12095 0.12155 0.12212 0.12366 0.12442 0.13002 0.13021 0.13492 0.13585 0.13942 0.15403 0.17987 0.18666 0.18969 0.19137 0.19213 0.19458 0.19761 0.19874 0.20824 0.20969 0.21291 0.22047 0.22465 0.23146 0.23442 0.24015 0.24589 0.24768 0.26076 0.26505 0.27425 0.27685 0.29222 0.29827 0.31174 0.32295 0.32584 0.33230 0.33406 0.33922 0.34244 0.34468 0.35126 0.35304 0.35587 0.35800 0.35981 0.36097 0.36281 0.36492 0.36766 0.36997 0.37324 0.38148 0.38921 0.41251 0.41614 0.43019 0.43160 0.43804 0.45227 0.45427 0.46017 0.46659 0.48442 0.49192 0.49578 0.50059 0.50721 0.51408 0.52349 0.53556 0.57421 0.58945 0.76410 0.78776 Angle between quadratic step and forces= 78.07 degrees. 1 2 0.00005821 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 2.56976 2.55843 2.56198 2.31620 2.30185 2.55348 2.78703 2.75500 2.58407 2.87676 2.57974 2.52053 2.52575 2.52365 2.52125 2.67357 2.69556 2.65513 2.80426 2.85293 2.06276 2.05821 2.64998 2.65270 2.59843 2.03564 2.58198 2.04277 2.64320 2.63098 2.62953 2.04104 2.65567 2.04741 2.62993 2.04191 2.04270 2.63537 2.83923 2.62854 2.04815 2.04581 2.05160 2.05815 2.05128 2.10219 2.15817 2.02195 2.15423 2.11489 2.01406 2.03125 2.02261 2.06526 2.15476 2.06316 2.13979 2.07750 2.06589 1.98116 1.90410 1.83561 1.93883 1.91454 1.88464 2.02859 2.21241 2.04212 2.00577 2.27869 1.99842 2.10222 2.11938 2.06159 2.10000 2.08627 2.09664 2.12631 1.97710 2.17978 2.12938 2.13312 2.02052 2.10382 2.09532 2.08404 2.09573 2.08584 2.10159 2.11125 2.08679 2.08508 2.06624 2.09049 2.12645 2.11139 2.08351 2.08733 2.10470 2.08718 2.09130 2.07358 2.09890 2.11067 2.13449 2.04584 2.10282 2.14564 2.02999 2.10755 1.85664 1.85441 1.95411 1.86694 1.96506 1.95926 2.21177 2.03548 2.03594 3.07569 -0.07001 -0.11270 3.02479 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-0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00005 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 0.00014 0.00015 0.00015 0.00014 0.00016 0.00000 0.00000 0.00000 0.00000 2.56979 2.55843 2.56196 2.31619 2.30185 2.55348 2.78703 2.75502 2.58408 2.87672 2.57975 2.52053 2.52575 2.52365 2.52125 2.67358 2.69555 2.65514 2.80425 2.85294 2.06276 2.05821 2.64996 2.65271 2.59843 2.03564 2.58198 2.04276 2.64319 2.63098 2.62954 2.04104 2.65567 2.04741 2.62992 2.04191 2.04270 2.63536 2.83923 2.62855 2.04815 2.04581 2.05159 2.05815 2.05128 2.10220 2.15817 2.02195 2.15423 2.11489 2.01407 2.03126 2.02261 2.06526 2.15476 2.06315 2.13979 2.07749 2.06590 1.98118 1.90410 1.83562 1.93882 1.91454 1.88464 2.02859 2.21242 2.04211 2.00578 2.27867 1.99843 2.10223 2.11936 2.06159 2.10001 2.08627 2.09664 2.12631 1.97709 2.17978 2.12939 2.13311 2.02052 2.10382 2.09533 2.08403 2.09573 2.08584 2.10159 2.11125 2.08678 2.08509 2.06624 2.09049 2.12645 2.11139 2.08350 2.08734 2.10469 2.08718 2.09130 2.07358 2.09891 2.11066 2.13449 2.04584 2.10282 2.14565 2.02999 2.10754 1.85664 1.85441 1.95410 1.86696 1.96505 1.95926 2.21177 2.03548 2.03594 3.07566 -0.07004 -0.11275 3.02474 1.38604 -0.78620 -2.80414 -1.71225 2.39869 0.38075 -3.01467 0.13765 0.08208 -3.04879 0.00493 -3.13277 -3.13444 0.01104 -3.09461 0.07067 0.04488 -3.07302 -0.00538 3.13434 3.13826 -0.00521 -0.00666 3.12577 -0.00447 3.13851 0.00125 -3.13784 0.00714 -3.13583 3.13652 -0.03008 -0.00917 3.10741 3.10198 -0.05162 -0.03526 3.09432 3.12775 -0.04213 -0.01817 3.09515 -2.44829 0.69602 0.69746 -2.44141 0.90783 -2.25449 3.06118 -0.10114 -1.13974 1.98113 3.13658 -0.00546 -0.00764 3.13350 3.13895 -0.01484 0.00001 3.12941 0.00166 3.13570 -3.11478 0.01926 -0.00243 -3.13867 3.14126 0.00502 3.13587 0.00373 0.01374 -3.11840 -3.13300 0.00598 -0.01092 3.12806 0.01112 3.10551 -3.13003 -0.03564 0.00415 3.14028 -3.12982 0.00631 0.00433 -3.14089 -3.12508 0.01288 -0.00665 -3.14020 -3.10093 0.04870 -1.56194 0.52907 2.63716 1.53311 -2.65907 -0.55098 -0.00104 3.13246 -3.13899 -0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000383 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.130803e-10 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 1.3599 1.3539 1.3557 1.2257 1.2181 1.3512 1.4748 1.4579 1.3674 1.5223 1.3651 1.3338 1.3366 1.3355 1.3342 1.4148 1.4264 1.405 1.4839 1.5097 1.0916 1.0892 1.4023 1.4037 1.375 1.0772 1.3663 1.081 1.3987 1.3923 1.3915 1.0801 1.4053 1.0834 1.3917 1.0805 1.081 1.3946 1.5025 1.391 1.0838 1.0826 1.0857 1.0891 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 42 120.4466 123.6539 115.8494 123.4284 121.1743 115.3972 116.3823 115.8869 118.3308 123.4586 118.2102 122.6012 119.0318 118.3666 113.5124 109.097 105.1729 111.0869 109.695 107.9822 116.2298 126.7618 117.0051 114.9222 130.5595 114.5009 120.4483 121.4313 118.1203 120.3212 119.5347 120.1285 121.8284 113.2793 124.8922 122.0045 122.2186 115.7671 120.5401 120.0531 119.4067 120.0764 119.5099 120.4123 120.9657 119.5642 119.4665 118.3866 119.7762 121.8364 120.9735 119.3766 119.5951 120.5903 119.5865 119.8229 118.8075 120.2583 120.9326 122.2974 117.218 120.4825 122.9364 116.3099 120.7536 106.3775 106.2499 111.9623 106.9679 112.5896 112.2574 126.725 116.6244 116.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 176.2239 -4.0114 -6.457 173.3076 79.4148 -45.046 -160.6654 -98.1056 137.4336 21.8141 -172.7296 7.8839 4.7023 -174.6842 0.2816 -179.4955 -179.5911 0.6318 -177.3087 4.048 2.5707 -176.0726 -0.3081 179.5845 179.8095 -0.2979 -0.3814 179.0938 -0.2564 179.8237 0.0713 -179.785 0.4097 -179.6704 179.71 -1.7226 -0.5251 178.0423 177.7295 -2.9574 -2.0214 177.2917 179.2073 -2.4123 -1.0402 177.3403 -140.2744 39.8819 39.9641 -139.8797 52.0169 -129.1707 175.3952 -5.7924 -65.2992 113.5131 179.7132 -0.3124 -0.4379 179.5365 179.8485 -0.8502 0.0012 179.3026 0.0949 179.6623 -178.464 1.1035 -0.1391 -179.8327 179.9812 0.2876 179.6719 0.2135 0.7876 -178.6708 -179.5077 0.3424 -0.626 179.2241 0.6371 177.9324 -179.3375 -2.0422 0.2377 179.9247 -179.3257 0.3613 0.248 -179.9601 -179.0541 0.7379 -0.3806 -179.9202 -177.67 2.7904 -89.5009 30.3052 151.0893 87.8321 -152.3618 -31.5777 -0.0595 179.4769 -179.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2646.8617521895 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 -0.0461085377 0.000000 2.172648 0.000000 2.172334 2.177683 0.000000 7.290235 6.654749 7.209548 0.000000 4.922006 4.693414 6.155026 4.738076 0.000000 8.003931 7.272709 8.372481 2.281938 4.052440 0.000000 7.088457 6.547514 7.997420 4.027810 2.316018 2.334408 0.000000 10.959227 10.796012 11.320782 4.557296 7.431546 4.323815 5.873599 0.000000 12.424725 11.949068 12.779118 5.717818 8.366213 4.770081 6.338107 2.387285 0.000000 8.114263 7.440263 8.778412 3.532881 3.580394 1.351245 1.367431 4.920881 5.111868 0.000000 5.578022 5.091200 6.075349 2.372702 2.384019 2.459403 2.462844 5.801170 6.919137 2.862871 0.000000 9.294187 8.461580 9.453870 2.654292 5.524653 1.474834 3.697076 3.778072 3.781007 2.453713 3.780327 0.000000 6.868361 6.234856 7.098775 1.225679 3.649552 1.457886 2.811415 4.747082 5.740779 2.476833 1.426427 2.485059 0.000000 5.617520 5.189573 6.520940 3.632744 1.218084 2.848477 1.522316 6.371385 7.263172 2.545755 1.405033 4.319726 2.483640 0.000000 4.445799 4.164596 4.765122 2.897645 2.927005 3.824348 3.840940 6.683211 8.079939 4.346566 1.483949 4.989874 2.508244 2.481418 0.000000 9.420944 8.715551 10.147514 4.709891 4.701383 2.436292 2.387580 5.062663 4.650586 1.414794 4.276011 2.881339 3.788143 3.821138 5.759552 0.000000 7.522459 7.073194 8.689856 5.391208 2.624770 3.595878 1.365140 6.785397 7.057208 2.380353 3.679687 4.832975 4.174560 2.442064 4.919037 2.744031 0.000000 10.198072 9.605736 10.456791 3.406661 6.342533 2.496180 4.454276 2.393555 2.396592 3.210734 4.655257 1.509707 3.392519 5.164001 5.813962 3.312611 5.466804 0.000000 3.207783 2.780868 3.604235 4.146483 2.923360 4.887110 4.464482 8.061441 9.368943 5.214709 2.505525 6.112345 3.697291 2.981724 1.402307 6.598341 5.314744 7.072587 0.000000 9.750018 9.116905 10.702106 5.927160 4.860265 3.674353 2.755449 6.107331 5.604105 2.420040 5.080190 4.255518 4.894300 4.274258 6.531609 1.375029 2.380652 4.598278 7.202656 0.000000 4.920477 4.961802 4.963956 2.901302 4.173653 4.450670 4.906502 6.421506 8.118176 5.202913 2.518962 5.373921 3.025746 3.680024 1.403746 6.584826 6.044613 5.960609 2.406773 7.475607 0.000000 8.872199 8.363714 10.030727 6.226636 3.989208 4.143537 2.387009 6.918126 6.776312 2.793572 4.845621 5.089829 5.062819 3.732512 6.179219 2.408827 1.366327 5.560572 6.645498 1.405321 7.247446 0.000000 2.373781 2.377614 2.374544 5.075644 4.152621 6.156681 5.836717 9.017903 10.492861 6.573250 3.785065 7.299253 4.862120 4.336216 2.426061 7.967683 6.650952 8.208613 1.391488 8.583313 2.771298 7.996634 0.000000 4.416534 4.744723 4.157061 4.132232 5.107374 5.821448 6.181370 7.595095 9.399644 6.566231 3.797710 6.700086 4.380178 4.842684 2.432625 7.958386 7.245374 7.279643 2.781088 8.813571 1.391697 8.501597 2.397727 0.000000 3.199084 3.615181 2.787074 5.086446 5.112409 6.566299 6.587303 8.827189 10.521291 7.168320 4.305757 7.568640 5.154528 5.121411 2.821825 8.581120 7.520074 8.314043 2.424553 9.318353 2.416989 8.844795 1.394580 1.390963 0.000000 9.940319 9.620355 10.238069 3.315774 6.392014 3.053448 4.820097 1.333806 2.729959 3.822995 4.622323 2.544391 3.472375 5.265967 5.572746 4.175753 5.868456 1.398719 6.932356 5.363047 5.444184 6.129764 7.946166 6.695336 7.858742 0.000000 11.518278 10.883521 11.813452 4.771361 7.443724 3.646414 5.365446 2.719609 1.335461 4.056899 5.949337 2.541425 4.725741 6.301460 7.170891 3.663094 6.171997 1.392254 8.400348 4.781463 7.349982 5.964796 9.569711 8.668992 9.703957 2.363871 0.000000 1.359859 1.353865 1.355740 6.457944 4.832044 7.358525 6.763020 10.458771 11.851391 7.634633 5.002788 8.545920 6.160104 5.284743 3.795412 8.983065 7.386381 9.544949 2.498948 9.461206 4.273146 8.732548 1.502456 3.775282 2.504361 9.364609 10.880978 0.000000 12.106337 11.840552 12.489485 5.555749 8.294098 4.965789 6.489380 1.336569 1.334188 5.403752 6.783851 4.184808 5.673482 7.223567 7.799828 5.197517 7.269224 2.675131 9.150690 6.154889 7.651068 7.155855 10.180253 8.863704 10.066646 2.269316 2.262594 11.594090 0.000000 9.876880 8.872961 10.034151 3.576927 5.942656 2.102394 3.954082 4.550190 3.985754 2.656454 4.458856 1.091567 3.296650 4.792073 5.734445 2.676968 4.916949 2.157903 6.723189 3.978672 6.271190 4.961389 7.959676 7.587923 8.354996 3.441189 2.651828 9.107447 4.689549 0.000000 9.139716 8.226933 9.056526 2.152380 5.879524 2.049939 4.361415 4.130053 4.367510 3.278592 3.844094 1.089157 2.450348 4.672123 4.812850 3.905427 5.602998 2.138641 5.932692 5.268609 5.042160 6.010170 7.001738 6.273978 7.164860 2.880306 3.203450 8.272622 4.661872 1.764044 0.000000 10.269280 9.503655 10.856486 4.850647 5.671360 2.697679 3.362647 4.638147 3.812956 2.159763 4.920649 2.546466 4.148149 4.698579 6.382981 1.077212 3.820990 2.752168 7.323027 2.130268 7.072971 3.387717 8.666487 8.459442 9.184344 3.836231 2.786067 9.750111 4.558697 2.152017 3.607569 0.000000 6.833313 6.530225 8.188944 5.896675 2.127491 4.383316 2.049040 7.583702 8.043060 3.305949 3.865478 5.724865 4.677461 2.474966 4.862505 3.820400 1.080985 6.393365 5.017596 3.397719 6.048391 2.173739 6.271815 7.119667 7.228997 6.672465 7.180050 6.850223 8.163686 5.875136 6.402712 4.896803 0.000000 3.278295 2.465384 3.919926 4.644622 2.439656 4.936484 4.140976 8.502002 9.596630 5.037498 2.717141 6.233962 3.981264 2.737920 2.156397 6.345336 4.810067 7.302410 1.080072 6.801831 3.392143 6.131592 2.139783 3.861014 3.395896 7.331145 8.561435 2.684522 9.500387 6.696698 6.164094 7.149603 4.419493 0.000000 10.811550 10.157312 11.773717 6.831011 5.914520 4.559311 3.838837 6.512566 5.655685 3.400504 6.140825 4.894537 5.863658 5.357434 7.600865 2.128894 3.367720 5.071854 8.282953 1.083443 8.514632 2.165709 9.665036 9.864272 10.394589 5.914322 4.958812 10.532160 6.342429 4.474751 5.940493 2.449494 4.315727 7.868027 0.000000 5.971109 6.015403 6.013993 2.411381 4.666947 4.121211 4.947427 5.462699 7.275198 5.005833 2.730345 4.855195 2.776408 3.970112 2.152864 6.310701 6.155013 5.228127 3.389133 7.301312 1.080534 7.242361 3.851710 2.140989 3.390269 4.560448 6.604547 5.353643 6.723588 5.845877 4.515303 6.674196 6.314151 4.291845 8.290265 0.000000 9.344328 8.904960 10.646124 7.282802 4.588271 5.223425 3.358958 7.830862 7.617837 3.874110 5.779226 6.153444 6.104608 4.562956 7.039895 3.397764 2.121847 6.573419 7.386915 2.178533 8.140881 1.080952 8.701843 9.347356 9.610180 7.122206 6.883885 9.321015 8.007863 5.976631 7.083757 4.295247 2.522035 6.794928 2.524035 8.185816 0.000000 5.228546 5.701373 4.817366 4.599359 6.088899 6.472270 7.031880 7.673949 9.622779 7.308725 4.662578 7.204823 5.045759 5.767684 3.409371 8.667507 8.127536 7.629834 3.864895 9.581476 2.144993 9.344697 3.383163 1.083834 2.146851 6.901905 8.998717 4.648445 8.976472 8.153274 6.714189 9.089088 8.047333 4.944841 10.608513 2.458388 10.210072 0.000000 3.281809 3.948049 2.492593 6.067615 6.090222 7.633977 7.655165 9.746543 11.507321 8.250894 5.388294 8.599071 6.211403 6.176489 3.904382 9.663712 8.554603 9.324170 3.403620 10.392351 3.402221 9.890016 2.153698 2.157521 1.082598 8.822145 10.716217 2.708233 11.008890 9.390949 8.146986 10.262359 8.212732 4.284979 11.469954 4.288351 10.629590 2.486495 0.000000 9.011531 8.783682 9.274890 2.574484 5.811107 2.888429 4.578772 2.069375 3.815138 3.802525 3.898860 2.771087 2.841601 4.714706 4.668367 4.496253 5.732462 2.162336 6.057099 5.676480 4.412130 6.229923 6.990637 5.634184 6.826406 1.085658 3.364420 8.437930 3.248782 3.822096 2.881196 4.381515 6.408086 6.557412 6.379417 3.494287 7.240754 5.822660 7.772066 0.000000 11.950369 11.149631 12.217598 5.300285 7.760677 3.949972 5.573924 3.808081 2.063729 4.222032 6.382941 2.775149 5.177089 6.634790 7.672477 3.593584 6.284048 2.162247 8.812584 4.634482 7.990490 5.929292 10.031574 9.323930 10.275409 3.370437 1.089125 11.272943 3.240517 2.432865 3.456257 2.562280 7.336500 8.865404 4.667110 7.331423 6.805520 9.725386 11.303114 4.296847 0.000000 12.955962 12.793989 13.377622 6.539320 9.187361 6.016905 7.428827 2.065199 2.063386 6.396748 7.742993 5.270292 6.681836 8.159073 8.709835 6.129745 8.135099 3.760605 10.072833 6.979282 8.481573 7.966154 11.063309 9.643842 10.884116 3.244079 3.239721 12.491560 1.085488 5.754140 5.726095 5.495650 9.006462 10.453904 7.081381 7.518390 8.753445 9.680866 11.796235 4.125019 4.117475 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:5.9979,.6111,-.9353;5.4172,1.0035,1.1212;6.5174,-.8089,.6243;-.6158,-1.8006,.9596;1.3145,2.1233,-.8643;-1.7983,.1457,.8156;-.9077,2.0405,-.2169;-4.5139,-2.4661,-1.3055;-6.231,-1.395,-.0393;-1.973,1.4054,.3589;.5331,.0593,.0373;-2.8906,-.5525,1.5188;-.579,-.6265,.6096;.4642,1.4003,-.3764;1.8155,-.667,-.1361;-3.2022,2.1012,.4406;-1.0171,3.3162,-.6904;-3.9346,-1.1259,.5911;3.0359,-.0252,.1189;-3.3062,3.3853,-.04;1.8474,-2.0049,-.5598;-2.1899,4.0136,-.618;4.2392,-.7062,-.0373;3.0558,-2.6759,-.7223;4.2623,-2.0343,-.4624;-3.596,-1.9513,-.4861;-5.295,-.8874,.7667;5.5332,.0202,.1978;-5.787,-2.1581,-1.0396;-3.3408,.1278,2.2441;-2.4063,-1.3581,2.0691;-4.0636,1.6099,.8613;-.0971,3.6956,-1.1125;3.048,1.0063,.4392;-4.2552,3.904,.0243;.9203,-2.5256,-.752;-2.24,5.0213,-1.0058;3.0545,-3.7087,-1.0511;5.2051,-2.5534,-.5788;-2.5585,-2.2051,-.6806;-5.6501,-.2663,1.5879;-6.5372,-2.5726,-1.7057; 0.3276917 0.0837774 0.0707848 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= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.96D-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 -1439.38994431448 -1439.38994431451 -0.000000000035 -1439.38994431 2 1.433988013538e+03 -8.661430287987e+03 3.141236686482e+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 72.04% 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= 4.78D+02 9.70D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 1.55D+02 2.21D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 1.53D+00 1.14D-01. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 7.09D-03 6.59D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 2.68D-05 4.02D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 4.69D-08 1.45D-05. 68 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 7.56D-11 6.61D-07. 6 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 1.16D-13 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 830 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.421 -34.045 304.203 -8.558 0.737 174.082 521.999 -44.550 524.613 -24.306 -12.347 304.820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60326.700S Thu Sep 5 08:50:32 2024 -24.70214 -24.70197 -24.69676 -19.11328 -19.10964 -14.44133 -14.41153 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25258 -10.24728 -10.24373 -10.23480 -10.22873 -10.19652 -10.19596 -10.19557 -10.18405 -10.18221 -10.17900 -10.17832 -1.30556 -1.21997 -1.21452 -1.09369 -1.06845 -1.03902 -1.01593 -0.98426 -0.91794 -0.88573 -0.87548 -0.85330 -0.82295 -0.81883 -0.78027 -0.76078 -0.74889 -0.70677 -0.70421 -0.69706 -0.68948 -0.67177 -0.66397 -0.62887 -0.62672 -0.59693 -0.59214 -0.58399 -0.57806 -0.56807 -0.56279 -0.55549 -0.55108 -0.53041 -0.52663 -0.51784 -0.50835 -0.50067 -0.48869 -0.47269 -0.46839 -0.46548 -0.46289 -0.45784 -0.45529 -0.45038 -0.44855 -0.44464 -0.44069 -0.43666 -0.42993 -0.42658 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1.73181 1.74596 1.75717 1.75986 1.77249 1.77728 1.77972 1.78494 1.79012 1.80160 1.80238 1.81527 1.82641 1.83532 1.84386 1.84881 1.86049 1.86797 1.87153 1.88364 1.89064 1.90228 1.91022 1.92182 1.93234 1.94039 1.94593 1.95620 1.96116 1.96686 1.97965 1.98335 1.99153 2.00337 2.00668 2.01340 2.02552 2.03480 2.04765 2.05945 2.06913 2.08363 2.08445 2.09806 2.10697 2.11565 2.12987 2.14893 2.14981 2.15706 2.17038 2.18106 2.19155 2.19946 2.21112 2.23906 2.24485 2.25577 2.27206 2.28211 2.29839 2.31093 2.31432 2.33903 2.35045 2.36898 2.37342 2.38534 2.39793 2.40748 2.41444 2.42339 2.43284 2.44263 2.46086 2.46275 2.48374 2.48980 2.51354 2.53102 2.57542 2.57905 2.58671 2.59617 2.62567 2.65573 2.65739 2.66342 2.66862 2.66947 2.68230 2.68829 2.70255 2.70408 2.71463 2.72051 2.72295 2.73420 2.74302 2.74857 2.76396 2.77506 2.78015 2.79257 2.80271 2.80396 2.80779 2.81043 2.81678 2.82224 2.82857 2.83879 2.84415 2.85875 2.86004 2.86431 2.87468 2.87844 2.88525 2.89346 2.89606 2.90592 2.91201 2.92483 2.93074 2.93906 2.94364 2.94910 2.95377 2.97426 2.97590 2.98856 2.99783 3.00503 3.01392 3.02288 3.04434 3.05676 3.08349 3.11819 3.18789 3.20721 3.21563 3.23466 3.26667 3.27667 3.31391 3.32997 3.35975 3.36461 3.37042 3.38504 3.39722 3.40598 3.43572 3.45562 3.49631 3.50977 3.52542 3.53362 3.56486 3.57156 3.59342 3.60242 3.60726 3.63593 3.64255 3.66009 3.67030 3.71530 3.73160 3.75414 3.75920 3.76423 3.77219 3.78274 3.79431 3.79727 3.80153 3.80675 3.85426 3.85707 3.89927 3.91372 3.92679 3.93260 3.93749 3.93988 3.97233 3.97927 3.99155 4.00932 4.03281 4.09500 4.12091 4.14873 4.16651 4.17445 4.18570 4.21507 4.26476 4.28620 4.36994 4.40063 4.42939 4.48463 4.71578 4.85365 4.86136 4.86982 4.92150 4.93111 4.94956 5.07585 5.08238 5.12461 5.25175 5.25601 5.30733 5.32954 5.80338 5.82340 6.34346 6.36472 6.38103 6.40608 6.41325 6.43262 6.48133 6.73908 6.75497 23.51798 23.62626 23.67246 23.74431 23.80205 23.85248 23.89008 23.91165 23.92330 23.94523 23.95436 23.96678 23.97419 24.03628 24.06155 24.07398 24.07964 24.09859 24.12757 24.18857 35.52551 35.59143 35.60939 35.63363 50.05260 50.07824 66.77144 66.78149 66.83289 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 -0.069370 -0.122401 -0.124041 -0.252144 -0.276563 0.236618 0.074997 -0.073277 -0.048641 -0.335849 0.903998 -0.860494 -1.170515 -0.794887 1.474676 0.445331 0.395208 0.807536 -0.240701 -0.525077 -0.148131 -0.307706 -0.486170 -0.673727 -0.349008 -0.102656 -0.379427 0.915369 -0.010545 0.172219 0.242967 0.136965 0.203556 0.153969 0.155720 0.146977 0.153768 0.127244 0.141151 0.179034 0.132026 0.152001 -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 -0.069370 -0.122401 -0.124041 -0.252144 -0.276563 0.236618 0.074997 -0.073277 -0.048641 -0.335849 0.903998 -0.445308 -1.170515 -0.794887 1.474676 0.582295 0.598764 0.807536 -0.086731 -0.369357 -0.001154 -0.153939 -0.486170 -0.546483 -0.207857 0.076377 -0.247401 0.915369 0.141456 -0.00000 -3.30751363e+00 1.79300918e+00 5.01761320e-01 3.71420856e+02 -3.40452215e+01 3.04203144e+02 -8.55808137e+00 7.36968550e-01 1.74081664e+02 -1.5377 -0.0008 -0.0005 -0.0001 0.6075 3.1323 15.5275 19.1263 24.8564 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 15.5241 19.1215 24.8509 35.3626 41.4561 49.7383 77.8237 87.3257 107.3620 129.5971 135.8827 171.7658 193.6498 211.7973 221.8972 256.5229 272.3070 320.1982 325.3032 338.0392 343.8407 374.7539 408.0366 412.3948 415.9778 423.4202 443.9458 455.7055 461.9863 466.2576 523.9305 542.4045 554.4173 556.1720 575.0002 636.4110 640.2674 649.0337 664.5702 685.5433 686.7944 705.4845 707.3216 716.4966 736.9822 742.8194 748.4981 767.6433 777.8635 802.0404 820.6626 837.7230 861.4801 868.0172 912.7029 930.4700 934.7054 940.5977 996.8971 998.4016 998.9744 1007.1796 1012.8100 1016.8987 1029.6274 1049.6224 1062.8544 1080.7082 1083.1316 1091.1805 1099.8624 1118.3272 1136.8472 1139.9805 1167.2287 1187.6080 1207.3084 1212.1812 1216.8522 1224.9299 1252.8469 1284.8379 1301.0036 1308.5889 1315.7229 1339.5296 1342.9223 1361.3904 1367.3714 1377.0268 1394.6964 1428.3716 1450.7617 1465.2555 1465.6229 1469.1179 1486.9589 1525.1868 1553.3749 1592.9962 1594.2344 1624.3273 1624.8688 1646.5546 1665.1181 1699.9044 1764.4840 3066.0213 3117.3834 3119.2416 3168.1309 3171.2902 3174.0919 3189.3690 3198.8339 3214.7622 3218.4416 3224.8558 3227.4257 3257.2826 16.9438 9.0508 7.3457 6.2193 8.1940 6.3314 6.1108 9.5827 5.2527 6.4988 7.5293 5.7671 5.3816 5.2793 8.0648 6.2831 5.5470 7.0994 5.8998 5.3186 7.6473 8.4293 4.9643 4.1818 4.5306 4.9160 3.9527 5.4413 3.9444 5.0074 6.8078 3.5166 6.7112 8.7286 10.7589 7.1689 7.4444 7.9072 8.5091 6.8026 7.3993 5.1186 2.9432 3.0977 6.7904 4.7695 3.0172 8.0217 1.3974 2.9039 2.2577 5.8555 1.3996 3.3870 3.2459 1.5768 1.7675 1.5989 1.3251 1.3686 1.3514 1.3080 1.7350 5.6853 3.5143 3.7880 4.3538 3.1067 2.6109 3.8321 8.1429 2.5604 5.0675 3.7063 2.1150 1.6005 1.2831 2.7777 1.1667 3.1175 2.0806 1.8989 2.5600 2.4332 4.4202 5.8127 2.9178 1.7270 2.5204 1.5823 1.2870 2.1748 2.6424 1.9641 2.6155 2.0050 1.3369 2.4374 3.9472 5.6880 6.0942 5.0675 5.3022 5.3152 5.5979 11.0917 11.9266 1.0644 1.0912 1.0995 1.0901 1.0944 1.0884 1.0908 1.0936 1.0913 1.0928 1.0912 1.0967 1.0919 0.0024 0.0019 0.0027 0.0046 0.0083 0.0092 0.0218 0.0431 0.0357 0.0643 0.0819 0.1002 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Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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:5.9099,-.6094,.9022;5.3371,-.8781,-1.1762;6.4249,.9069,-.5657;-.7132,1.8751,-.8609;1.236,-2.142,.7243;-1.8843,-.0833,-.8404;-.9849,-2.0326,.0766;-4.6214,2.3772,1.4289;-6.3286,1.3757,.0941;-2.0526,-1.3697,-.4624;.4445,-.0311,-.0512;-2.9789,.6504,-1.5027;-.6703,.682,-.5836;.3827,-1.3954,.2791;1.7219,.6908,.1704;-3.2772,-2.0664,-.5904;-1.0878,-3.3357,.4704;-4.0288,1.1595,-.5447;2.9469,.073,-.1199;-3.3747,-3.3782,-.1899;1.7446,2.0003,.6755;-2.2561,-4.0342,.3518;4.1456,.7503,.0815;2.9485,2.6671,.8825;4.1595,2.0498,.5874;-3.6981,1.9191,.5823;-5.3873,.9242,-.7386;5.4446,.0473,-.1939;-5.8919,2.0785,1.1408;-3.423,.0132,-2.2697;-2.4981,1.4911,-2.0009;-4.1405,-1.5553,-.9828;-.1667,-3.7348,.8712;2.9661,-.9367,-.5029;-4.3204,-3.8975,-.2887;.8139,2.5027,.8966;-2.3011,-5.0641,.6769;2.94,3.6777,1.2742;5.0988,2.5664,.7384;-2.6627,2.1666,.7951;-5.7364,.3526,-1.5975;-6.6463,2.4469,1.8289; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF1 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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7.240754 5.822660 7.772066 0.000000 11.950369 11.149631 12.217598 5.300285 7.760677 3.949972 5.573924 3.808081 2.063729 4.222032 6.382941 2.775149 5.177089 6.634790 7.672477 3.593584 6.284048 2.162247 8.812584 4.634482 7.990490 5.929292 10.031574 9.323930 10.275409 3.370437 1.089125 11.272943 3.240517 2.432865 3.456257 2.562280 7.336500 8.865404 4.667110 7.331423 6.805520 9.725386 11.303114 4.296847 0.000000 12.955962 12.793989 13.377622 6.539320 9.187361 6.016905 7.428827 2.065199 2.063386 6.396748 7.742993 5.270292 6.681836 8.159073 8.709835 6.129745 8.135099 3.760605 10.072833 6.979282 8.481573 7.966154 11.063309 9.643842 10.884116 3.244079 3.239721 12.491560 1.085488 5.754140 5.726095 5.495650 9.006462 10.453904 7.081381 7.518390 8.753445 9.680866 11.796235 4.125019 4.117475 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:5.9979,.6111,-.9353;5.4172,1.0035,1.1212;6.5174,-.8089,.6243;-.6158,-1.8006,.9596;1.3145,2.1233,-.8643;-1.7983,.1457,.8156;-.9077,2.0405,-.2169;-4.5139,-2.4661,-1.3055;-6.231,-1.395,-.0393;-1.973,1.4054,.3589;.5331,.0593,.0373;-2.8906,-.5525,1.5188;-.579,-.6265,.6096;.4642,1.4003,-.3764;1.8155,-.667,-.1361;-3.2022,2.1012,.4406;-1.0171,3.3162,-.6904;-3.9346,-1.1259,.5911;3.0359,-.0252,.1189;-3.3062,3.3853,-.04;1.8474,-2.0049,-.5598;-2.1899,4.0136,-.618;4.2392,-.7062,-.0373;3.0558,-2.6759,-.7223;4.2623,-2.0343,-.4624;-3.596,-1.9513,-.4861;-5.295,-.8874,.7667;5.5332,.0202,.1978;-5.787,-2.1581,-1.0396;-3.3408,.1278,2.2441;-2.4063,-1.3581,2.0691;-4.0636,1.6099,.8613;-.0971,3.6956,-1.1125;3.048,1.0063,.4392;-4.2552,3.904,.0243;.9203,-2.5256,-.752;-2.24,5.0213,-1.0058;3.0545,-3.7087,-1.0511;5.2051,-2.5534,-.5788;-2.5585,-2.2051,-.6806;-5.6501,-.2663,1.5879;-6.5372,-2.5726,-1.7057; 0.3276917 0.0837774 0.0707848 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= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.96D-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 -1439.38994431474 -1439.38994431 1 1.433988013523e+03 -8.661430289357e+03 3.141236687868e+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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1.94593 1.95620 1.96116 1.96686 1.97965 1.98335 1.99153 2.00337 2.00668 2.01340 2.02552 2.03480 2.04765 2.05945 2.06913 2.08363 2.08445 2.09806 2.10697 2.11565 2.12987 2.14893 2.14981 2.15706 2.17038 2.18106 2.19155 2.19946 2.21112 2.23906 2.24485 2.25577 2.27206 2.28211 2.29839 2.31093 2.31432 2.33903 2.35045 2.36898 2.37342 2.38534 2.39793 2.40748 2.41444 2.42339 2.43284 2.44263 2.46086 2.46275 2.48374 2.48980 2.51354 2.53102 2.57542 2.57905 2.58671 2.59617 2.62567 2.65573 2.65739 2.66342 2.66862 2.66947 2.68230 2.68829 2.70255 2.70408 2.71463 2.72051 2.72295 2.73420 2.74302 2.74857 2.76396 2.77506 2.78015 2.79257 2.80271 2.80396 2.80779 2.81043 2.81678 2.82224 2.82857 2.83879 2.84415 2.85875 2.86004 2.86431 2.87468 2.87844 2.88525 2.89346 2.89606 2.90592 2.91201 2.92483 2.93074 2.93906 2.94364 2.94910 2.95377 2.97426 2.97590 2.98856 2.99783 3.00503 3.01392 3.02288 3.04434 3.05676 3.08349 3.11819 3.18789 3.20721 3.21563 3.23466 3.26667 3.27667 3.31391 3.32997 3.35975 3.36461 3.37042 3.38504 3.39722 3.40598 3.43572 3.45562 3.49631 3.50977 3.52542 3.53362 3.56486 3.57156 3.59342 3.60242 3.60726 3.63593 3.64255 3.66009 3.67030 3.71530 3.73160 3.75414 3.75920 3.76423 3.77219 3.78274 3.79431 3.79727 3.80153 3.80675 3.85426 3.85707 3.89927 3.91372 3.92679 3.93260 3.93749 3.93988 3.97233 3.97927 3.99155 4.00932 4.03281 4.09500 4.12091 4.14873 4.16651 4.17445 4.18570 4.21507 4.26476 4.28620 4.36994 4.40063 4.42939 4.48463 4.71578 4.85365 4.86136 4.86982 4.92150 4.93111 4.94956 5.07585 5.08238 5.12461 5.25175 5.25601 5.30733 5.32954 5.80338 5.82340 6.34346 6.36472 6.38103 6.40608 6.41325 6.43262 6.48133 6.73908 6.75497 23.51798 23.62626 23.67246 23.74431 23.80205 23.85248 23.89008 23.91165 23.92330 23.94523 23.95436 23.96678 23.97419 24.03628 24.06155 24.07398 24.07964 24.09859 24.12757 24.18857 35.52551 35.59143 35.60939 35.63363 50.05260 50.07824 66.77144 66.78149 66.83289 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 -0.069370 -0.122401 -0.124041 -0.252144 -0.276563 0.236618 0.074997 -0.073277 -0.048641 -0.335849 0.903998 -0.860494 -1.170515 -0.794887 1.474676 0.445331 0.395208 0.807536 -0.240701 -0.525077 -0.148131 -0.307706 -0.486170 -0.673727 -0.349008 -0.102656 -0.379427 0.915369 -0.010545 0.172219 0.242967 0.136965 0.203556 0.153969 0.155720 0.146977 0.153768 0.127244 0.141151 0.179034 0.132026 0.152001 -0.00000 -8.4069 4.5574 1.2753 9.6474 -188.5891 -150.7032 -167.0114 -26.5375 -7.3351 1.6759 -19.8212 18.0647 1.7565 -26.5375 -7.3351 1.6759 -6.2132 92.0285 22.1900 0.9255 29.7066 13.4485 10.0807 8.6955 -20.3463 17.6926 -15394.3134 -3235.3720 -711.1639 -357.4105 -27.1282 -275.7780 -86.5406 -2.6018 -30.7044 -2674.8202 -2371.5564 -748.9211 78.2808 3.5087 11.0739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Triflumezopyrim CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3899443 RMSD=4.870e-09 Dipole=-3.2952038,-1.7783104,-0.6209168 Quadrupole=-15.0043146,13.4598441,1.5444705,19.1849263,6.5936006,2.0773031 PG=C01 [X(C20H13F3N4O2)] 0 5.9099045645 -0.6093706545 0.9022379144 0 5.3370508961 -0.8780983808 -1.1762288556 0 6.4248917255 0.9068794715 -0.565688635 0 -0.7132394675 1.8751285999 -0.8609260454 0 1.2359739782 -2.1419659107 0.7242812388 0 -1.884292067 -0.0833029274 -0.8403655553 0 -0.9849359461 -2.032626888 0.076561107 0 -4.6213623305 2.3772112989 1.4289286811 0 -6.3285649466 1.3757335409 0.0941502896 0 -2.0525618265 -1.3696623867 -0.4624384826 0 0.4444782043 -0.0311142736 -0.0512085203 0 -2.9789338897 0.6503559571 -1.5026630376 0 -0.6702980538 0.6820136641 -0.5835780843 0 0.3826555916 -1.3953626975 0.27912957 0 1.7219272696 0.690773254 0.1703905644 0 -3.2772112615 -2.0664380156 -0.5904255468 0 -1.0878259177 -3.3356652742 0.4704043209 0 -4.0288277172 1.1594529213 -0.5446657428 0 2.9468957127 0.0730060439 -0.1199218017 0 -3.3746921401 -3.3782088157 -0.1898507176 0 1.7446453024 2.0002864026 0.675527203 0 -2.2561037022 -4.0341719453 0.3518120608 0 4.1456309126 0.7502711535 0.0815381141 0 2.948504511 2.6671354687 0.882546432 0 4.1595194559 2.0497964796 0.5873987619 0 -3.6981342749 1.9190997624 0.5822744532 0 -5.3872809487 0.9241967108 -0.738648545 0 5.4446163245 0.0473128765 -0.1938876038 0 -5.891863378 2.0785234071 1.1407812942 0 -3.423048206 0.0132148794 -2.2696915534 0 -2.498085804 1.4910689245 -2.0009092186 0 -4.1404700282 -1.5553261425 -0.982771556 0 -0.1666622667 -3.7348377428 0.8712125657 0 2.9661344263 -0.9367222993 -0.5028510504 0 -4.3203984783 -3.8975419074 -0.2887463061 0 0.8138885929 2.50265958 0.8965848875 0 -2.3011217939 -5.0641110668 0.6768582465 0 2.9400030334 3.6777077871 1.2741688622 0 5.0988455774 2.5664125097 0.7383707753 0 -2.6627246922 2.1666406699 0.7951217971 0 -5.7364365361 0.3526304674 -1.5974824361 0 -6.6462689228 2.4469075183 1.8288581778 Gaussian 16 5-Sep-2024 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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:5.9099,-.6094,.9022;5.3371,-.8781,-1.1762;6.4249,.9069,-.5657;-.7132,1.8751,-.8609;1.236,-2.142,.7243;-1.8843,-.0833,-.8404;-.9849,-2.0326,.0766;-4.6214,2.3772,1.4289;-6.3286,1.3757,.0941;-2.0526,-1.3697,-.4624;.4445,-.0311,-.0512;-2.9789,.6504,-1.5027;-.6703,.682,-.5836;.3827,-1.3954,.2791;1.7219,.6908,.1704;-3.2772,-2.0664,-.5904;-1.0878,-3.3357,.4704;-4.0288,1.1595,-.5447;2.9469,.073,-.1199;-3.3747,-3.3782,-.1899;1.7446,2.0003,.6755;-2.2561,-4.0342,.3518;4.1456,.7503,.0815;2.9485,2.6671,.8825;4.1595,2.0498,.5874;-3.6981,1.9191,.5823;-5.3873,.9242,-.7386;5.4446,.0473,-.1939;-5.8919,2.0785,1.1408;-3.423,.0132,-2.2697;-2.4981,1.4911,-2.0009;-4.1405,-1.5553,-.9828;-.1667,-3.7348,.8712;2.9661,-.9367,-.5029;-4.3204,-3.8975,-.2887;.8139,2.5027,.8966;-2.3011,-5.0641,.6769;2.94,3.6777,1.2742;5.0988,2.5664,.7384;-2.6627,2.1666,.7951;-5.7364,.3526,-1.5975;-6.6463,2.4469,1.8289; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF1 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 2646.8617521895 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 -0.0461085377 0.000000 2.172648 0.000000 2.172334 2.177683 0.000000 7.290235 6.654749 7.209548 0.000000 4.922006 4.693414 6.155026 4.738076 0.000000 8.003931 7.272709 8.372481 2.281938 4.052440 0.000000 7.088457 6.547514 7.997420 4.027810 2.316018 2.334408 0.000000 10.959227 10.796012 11.320782 4.557296 7.431546 4.323815 5.873599 0.000000 12.424725 11.949068 12.779118 5.717818 8.366213 4.770081 6.338107 2.387285 0.000000 8.114263 7.440263 8.778412 3.532881 3.580394 1.351245 1.367431 4.920881 5.111868 0.000000 5.578022 5.091200 6.075349 2.372702 2.384019 2.459403 2.462844 5.801170 6.919137 2.862871 0.000000 9.294187 8.461580 9.453870 2.654292 5.524653 1.474834 3.697076 3.778072 3.781007 2.453713 3.780327 0.000000 6.868361 6.234856 7.098775 1.225679 3.649552 1.457886 2.811415 4.747082 5.740779 2.476833 1.426427 2.485059 0.000000 5.617520 5.189573 6.520940 3.632744 1.218084 2.848477 1.522316 6.371385 7.263172 2.545755 1.405033 4.319726 2.483640 0.000000 4.445799 4.164596 4.765122 2.897645 2.927005 3.824348 3.840940 6.683211 8.079939 4.346566 1.483949 4.989874 2.508244 2.481418 0.000000 9.420944 8.715551 10.147514 4.709891 4.701383 2.436292 2.387580 5.062663 4.650586 1.414794 4.276011 2.881339 3.788143 3.821138 5.759552 0.000000 7.522459 7.073194 8.689856 5.391208 2.624770 3.595878 1.365140 6.785397 7.057208 2.380353 3.679687 4.832975 4.174560 2.442064 4.919037 2.744031 0.000000 10.198072 9.605736 10.456791 3.406661 6.342533 2.496180 4.454276 2.393555 2.396592 3.210734 4.655257 1.509707 3.392519 5.164001 5.813962 3.312611 5.466804 0.000000 3.207783 2.780868 3.604235 4.146483 2.923360 4.887110 4.464482 8.061441 9.368943 5.214709 2.505525 6.112345 3.697291 2.981724 1.402307 6.598341 5.314744 7.072587 0.000000 9.750018 9.116905 10.702106 5.927160 4.860265 3.674353 2.755449 6.107331 5.604105 2.420040 5.080190 4.255518 4.894300 4.274258 6.531609 1.375029 2.380652 4.598278 7.202656 0.000000 4.920477 4.961802 4.963956 2.901302 4.173653 4.450670 4.906502 6.421506 8.118176 5.202913 2.518962 5.373921 3.025746 3.680024 1.403746 6.584826 6.044613 5.960609 2.406773 7.475607 0.000000 8.872199 8.363714 10.030727 6.226636 3.989208 4.143537 2.387009 6.918126 6.776312 2.793572 4.845621 5.089829 5.062819 3.732512 6.179219 2.408827 1.366327 5.560572 6.645498 1.405321 7.247446 0.000000 2.373781 2.377614 2.374544 5.075644 4.152621 6.156681 5.836717 9.017903 10.492861 6.573250 3.785065 7.299253 4.862120 4.336216 2.426061 7.967683 6.650952 8.208613 1.391488 8.583313 2.771298 7.996634 0.000000 4.416534 4.744723 4.157061 4.132232 5.107374 5.821448 6.181370 7.595095 9.399644 6.566231 3.797710 6.700086 4.380178 4.842684 2.432625 7.958386 7.245374 7.279643 2.781088 8.813571 1.391697 8.501597 2.397727 0.000000 3.199084 3.615181 2.787074 5.086446 5.112409 6.566299 6.587303 8.827189 10.521291 7.168320 4.305757 7.568640 5.154528 5.121411 2.821825 8.581120 7.520074 8.314043 2.424553 9.318353 2.416989 8.844795 1.394580 1.390963 0.000000 9.940319 9.620355 10.238069 3.315774 6.392014 3.053448 4.820097 1.333806 2.729959 3.822995 4.622323 2.544391 3.472375 5.265967 5.572746 4.175753 5.868456 1.398719 6.932356 5.363047 5.444184 6.129764 7.946166 6.695336 7.858742 0.000000 11.518278 10.883521 11.813452 4.771361 7.443724 3.646414 5.365446 2.719609 1.335461 4.056899 5.949337 2.541425 4.725741 6.301460 7.170891 3.663094 6.171997 1.392254 8.400348 4.781463 7.349982 5.964796 9.569711 8.668992 9.703957 2.363871 0.000000 1.359859 1.353865 1.355740 6.457944 4.832044 7.358525 6.763020 10.458771 11.851391 7.634633 5.002788 8.545920 6.160104 5.284743 3.795412 8.983065 7.386381 9.544949 2.498948 9.461206 4.273146 8.732548 1.502456 3.775282 2.504361 9.364609 10.880978 0.000000 12.106337 11.840552 12.489485 5.555749 8.294098 4.965789 6.489380 1.336569 1.334188 5.403752 6.783851 4.184808 5.673482 7.223567 7.799828 5.197517 7.269224 2.675131 9.150690 6.154889 7.651068 7.155855 10.180253 8.863704 10.066646 2.269316 2.262594 11.594090 0.000000 9.876880 8.872961 10.034151 3.576927 5.942656 2.102394 3.954082 4.550190 3.985754 2.656454 4.458856 1.091567 3.296650 4.792073 5.734445 2.676968 4.916949 2.157903 6.723189 3.978672 6.271190 4.961389 7.959676 7.587923 8.354996 3.441189 2.651828 9.107447 4.689549 0.000000 9.139716 8.226933 9.056526 2.152380 5.879524 2.049939 4.361415 4.130053 4.367510 3.278592 3.844094 1.089157 2.450348 4.672123 4.812850 3.905427 5.602998 2.138641 5.932692 5.268609 5.042160 6.010170 7.001738 6.273978 7.164860 2.880306 3.203450 8.272622 4.661872 1.764044 0.000000 10.269280 9.503655 10.856486 4.850647 5.671360 2.697679 3.362647 4.638147 3.812956 2.159763 4.920649 2.546466 4.148149 4.698579 6.382981 1.077212 3.820990 2.752168 7.323027 2.130268 7.072971 3.387717 8.666487 8.459442 9.184344 3.836231 2.786067 9.750111 4.558697 2.152017 3.607569 0.000000 6.833313 6.530225 8.188944 5.896675 2.127491 4.383316 2.049040 7.583702 8.043060 3.305949 3.865478 5.724865 4.677461 2.474966 4.862505 3.820400 1.080985 6.393365 5.017596 3.397719 6.048391 2.173739 6.271815 7.119667 7.228997 6.672465 7.180050 6.850223 8.163686 5.875136 6.402712 4.896803 0.000000 3.278295 2.465384 3.919926 4.644622 2.439656 4.936484 4.140976 8.502002 9.596630 5.037498 2.717141 6.233962 3.981264 2.737920 2.156397 6.345336 4.810067 7.302410 1.080072 6.801831 3.392143 6.131592 2.139783 3.861014 3.395896 7.331145 8.561435 2.684522 9.500387 6.696698 6.164094 7.149603 4.419493 0.000000 10.811550 10.157312 11.773717 6.831011 5.914520 4.559311 3.838837 6.512566 5.655685 3.400504 6.140825 4.894537 5.863658 5.357434 7.600865 2.128894 3.367720 5.071854 8.282953 1.083443 8.514632 2.165709 9.665036 9.864272 10.394589 5.914322 4.958812 10.532160 6.342429 4.474751 5.940493 2.449494 4.315727 7.868027 0.000000 5.971109 6.015403 6.013993 2.411381 4.666947 4.121211 4.947427 5.462699 7.275198 5.005833 2.730345 4.855195 2.776408 3.970112 2.152864 6.310701 6.155013 5.228127 3.389133 7.301312 1.080534 7.242361 3.851710 2.140989 3.390269 4.560448 6.604547 5.353643 6.723588 5.845877 4.515303 6.674196 6.314151 4.291845 8.290265 0.000000 9.344328 8.904960 10.646124 7.282802 4.588271 5.223425 3.358958 7.830862 7.617837 3.874110 5.779226 6.153444 6.104608 4.562956 7.039895 3.397764 2.121847 6.573419 7.386915 2.178533 8.140881 1.080952 8.701843 9.347356 9.610180 7.122206 6.883885 9.321015 8.007863 5.976631 7.083757 4.295247 2.522035 6.794928 2.524035 8.185816 0.000000 5.228546 5.701373 4.817366 4.599359 6.088899 6.472270 7.031880 7.673949 9.622779 7.308725 4.662578 7.204823 5.045759 5.767684 3.409371 8.667507 8.127536 7.629834 3.864895 9.581476 2.144993 9.344697 3.383163 1.083834 2.146851 6.901905 8.998717 4.648445 8.976472 8.153274 6.714189 9.089088 8.047333 4.944841 10.608513 2.458388 10.210072 0.000000 3.281809 3.948049 2.492593 6.067615 6.090222 7.633977 7.655165 9.746543 11.507321 8.250894 5.388294 8.599071 6.211403 6.176489 3.904382 9.663712 8.554603 9.324170 3.403620 10.392351 3.402221 9.890016 2.153698 2.157521 1.082598 8.822145 10.716217 2.708233 11.008890 9.390949 8.146986 10.262359 8.212732 4.284979 11.469954 4.288351 10.629590 2.486495 0.000000 9.011531 8.783682 9.274890 2.574484 5.811107 2.888429 4.578772 2.069375 3.815138 3.802525 3.898860 2.771087 2.841601 4.714706 4.668367 4.496253 5.732462 2.162336 6.057099 5.676480 4.412130 6.229923 6.990637 5.634184 6.826406 1.085658 3.364420 8.437930 3.248782 3.822096 2.881196 4.381515 6.408086 6.557412 6.379417 3.494287 7.240754 5.822660 7.772066 0.000000 11.950369 11.149631 12.217598 5.300285 7.760677 3.949972 5.573924 3.808081 2.063729 4.222032 6.382941 2.775149 5.177089 6.634790 7.672477 3.593584 6.284048 2.162247 8.812584 4.634482 7.990490 5.929292 10.031574 9.323930 10.275409 3.370437 1.089125 11.272943 3.240517 2.432865 3.456257 2.562280 7.336500 8.865404 4.667110 7.331423 6.805520 9.725386 11.303114 4.296847 0.000000 12.955962 12.793989 13.377622 6.539320 9.187361 6.016905 7.428827 2.065199 2.063386 6.396748 7.742993 5.270292 6.681836 8.159073 8.709835 6.129745 8.135099 3.760605 10.072833 6.979282 8.481573 7.966154 11.063309 9.643842 10.884116 3.244079 3.239721 12.491560 1.085488 5.754140 5.726095 5.495650 9.006462 10.453904 7.081381 7.518390 8.753445 9.680866 11.796235 4.125019 4.117475 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:5.9979,.6111,-.9353;5.4172,1.0035,1.1212;6.5174,-.8089,.6243;-.6158,-1.8006,.9596;1.3145,2.1233,-.8643;-1.7983,.1457,.8156;-.9077,2.0405,-.2169;-4.5139,-2.4661,-1.3055;-6.231,-1.395,-.0393;-1.973,1.4054,.3589;.5331,.0593,.0373;-2.8906,-.5525,1.5188;-.579,-.6265,.6096;.4642,1.4003,-.3764;1.8155,-.667,-.1361;-3.2022,2.1012,.4406;-1.0171,3.3162,-.6904;-3.9346,-1.1259,.5911;3.0359,-.0252,.1189;-3.3062,3.3853,-.04;1.8474,-2.0049,-.5598;-2.1899,4.0136,-.618;4.2392,-.7062,-.0373;3.0558,-2.6759,-.7223;4.2623,-2.0343,-.4624;-3.596,-1.9513,-.4861;-5.295,-.8874,.7667;5.5332,.0202,.1978;-5.787,-2.1581,-1.0396;-3.3408,.1278,2.2441;-2.4063,-1.3581,2.0691;-4.0636,1.6099,.8613;-.0971,3.6956,-1.1125;3.048,1.0063,.4392;-4.2552,3.904,.0243;.9203,-2.5256,-.752;-2.24,5.0213,-1.0058;3.0545,-3.7087,-1.0511;5.2051,-2.5534,-.5788;-2.5585,-2.2051,-.6806;-5.6501,-.2663,1.5879;-6.5372,-2.5726,-1.7057; 0.3276917 0.0837774 0.0707848 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= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.96D-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 -1439.38994431474 -1439.38994431451 0.000000000237 -1439.38994431 2 1.433988013479e+03 -8.661430288992e+03 3.141236687547e+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 2.6249 472.34 0.1521 0.000 102 103 0.70374 -1439.29348157 2 Singlet-A 3.4910 355.15 0.0240 0.000 102 104 -0.14420 102 105 0.67825 3 Singlet-A 3.5546 348.79 0.0002 0.000 102 104 0.69057 102 105 0.14536 4 Singlet-A 3.6494 339.74 0.0019 0.000 101 103 0.70090 5 Singlet-A 3.8988 318.01 0.0005 0.000 102 106 0.70059 6 Singlet-A 3.9538 313.58 0.0081 0.000 96 103 -0.12607 97 103 0.34723 98 103 -0.23600 99 103 0.15704 100 103 0.51825 7 Singlet-A 4.0783 304.01 0.0007 0.000 96 103 0.10503 97 103 -0.37286 98 103 0.26648 99 103 -0.21356 100 103 0.44611 100 104 0.14551 8 Singlet-A 4.1220 300.79 0.0042 0.000 97 103 -0.26868 99 103 0.62734 9 Singlet-A 4.1854 296.23 0.0595 0.000 97 103 0.32438 98 103 0.46528 99 103 0.13855 99 104 -0.14735 100 104 0.30157 102 109 -0.10522 10 Singlet-A 4.2021 295.05 0.0064 0.000 97 103 -0.15974 98 103 -0.32849 98 104 0.13915 99 104 -0.24083 100 103 -0.12028 100 104 0.50200 PT25201.400S Thu Sep 5 09:44:42 2024 -24.70214 -24.70197 -24.69676 -19.11328 -19.10964 -14.44133 -14.41153 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25258 -10.24728 -10.24373 -10.23480 -10.22873 -10.19652 -10.19596 -10.19557 -10.18405 -10.18221 -10.17900 -10.17832 -1.30556 -1.21997 -1.21452 -1.09369 -1.06845 -1.03902 -1.01593 -0.98426 -0.91794 -0.88573 -0.87548 -0.85330 -0.82295 -0.81883 -0.78027 -0.76078 -0.74889 -0.70677 -0.70421 -0.69706 -0.68948 -0.67177 -0.66397 -0.62887 -0.62672 -0.59693 -0.59214 -0.58399 -0.57806 -0.56807 -0.56279 -0.55549 -0.55108 -0.53041 -0.52663 -0.51784 -0.50835 -0.50067 -0.48869 -0.47269 -0.46839 -0.46548 -0.46289 -0.45784 -0.45529 -0.45038 -0.44855 -0.44464 -0.44069 -0.43666 -0.42993 -0.42658 -0.42556 -0.41938 -0.41535 -0.41121 -0.40353 -0.40090 -0.37635 -0.36972 -0.36418 -0.35516 -0.35176 -0.34532 -0.32939 -0.31191 -0.30312 -0.28747 -0.28394 -0.28116 -0.27756 -0.26208 -0.22298 -0.11030 -0.07450 -0.07117 -0.06202 -0.02927 -0.02802 -0.02451 -0.01825 -0.00892 -0.00212 0.00451 0.01094 0.01639 0.02131 0.02672 0.03018 0.03436 0.03865 0.04271 0.04494 0.04959 0.05277 0.05682 0.05927 0.06200 0.06292 0.06442 0.07120 0.07237 0.07692 0.08078 0.08636 0.08825 0.09099 0.09188 0.09903 0.10308 0.10482 0.10615 0.10842 0.11203 0.11500 0.11817 0.11906 0.12187 0.12500 0.12798 0.13092 0.13354 0.13684 0.13831 0.14024 0.14383 0.14667 0.14918 0.15041 0.15586 0.15612 0.15864 0.15982 0.16056 0.16312 0.16821 0.16925 0.17371 0.17702 0.18044 0.18337 0.18388 0.18464 0.18901 0.19187 0.19442 0.19572 0.19964 0.20107 0.20372 0.20674 0.20928 0.21233 0.21344 0.21580 0.21677 0.21817 0.22171 0.22370 0.22474 0.22797 0.23145 0.23213 0.23636 0.23867 0.23979 0.24037 0.24636 0.25035 0.25234 0.25268 0.25422 0.25840 0.26092 0.26447 0.26597 0.26771 0.26973 0.27251 0.27377 0.27642 0.28290 0.28482 0.28639 0.28692 0.29154 0.29551 0.29901 0.29984 0.30400 0.30866 0.31111 0.31597 0.31774 0.31867 0.32384 0.32661 0.32819 0.33328 0.33799 0.34002 0.34360 0.34720 0.35055 0.35304 0.35857 0.36179 0.36597 0.36647 0.37177 0.37342 0.37762 0.38101 0.38526 0.38950 0.39103 0.39627 0.39927 0.40565 0.40966 0.41456 0.42215 0.42503 0.44120 0.44305 0.44918 0.45853 0.46260 0.46461 0.47238 0.47650 0.47929 0.48122 0.49401 0.49822 0.49978 0.50724 0.50924 0.51347 0.52161 0.52946 0.53477 0.53845 0.54120 0.54977 0.55651 0.56060 0.56856 0.57222 0.57484 0.57935 0.58598 0.59005 0.59244 0.59463 0.60888 0.61409 0.61940 0.62239 0.62876 0.63083 0.63339 0.63802 0.64467 0.65001 0.65441 0.65630 0.66214 0.66629 0.66999 0.67379 0.67768 0.68402 0.68709 0.69291 0.70084 0.70425 0.70518 0.71314 0.71521 0.72454 0.72557 0.73059 0.73151 0.74057 0.74475 0.75042 0.75379 0.75658 0.76478 0.76808 0.76899 0.77374 0.78000 0.79065 0.79409 0.79581 0.81182 0.81617 0.81945 0.83067 0.83509 0.83917 0.84727 0.85671 0.85826 0.86567 0.86961 0.87551 0.87896 0.88761 0.89487 0.90194 0.91151 0.91616 0.92142 0.92765 0.93165 0.93580 0.94480 0.94794 0.95022 0.95562 0.96209 0.96707 0.96989 0.97270 0.97768 0.98395 1.00528 1.01159 1.02174 1.02606 1.03148 1.04270 1.04887 1.05326 1.06162 1.06700 1.07044 1.07641 1.08070 1.08925 1.09732 1.10268 1.10525 1.11146 1.11667 1.13094 1.13735 1.14242 1.15232 1.15923 1.17125 1.17673 1.18435 1.20009 1.20870 1.22909 1.23401 1.23762 1.25832 1.26973 1.27332 1.29641 1.30176 1.32459 1.33670 1.34214 1.34717 1.35771 1.36490 1.37106 1.38495 1.38746 1.39233 1.41404 1.43447 1.43706 1.44358 1.44861 1.45410 1.46106 1.46354 1.46936 1.47755 1.48549 1.48846 1.49262 1.50323 1.50979 1.51718 1.52119 1.52424 1.52845 1.52915 1.53968 1.54137 1.54882 1.55126 1.56005 1.56572 1.57016 1.57627 1.57911 1.58624 1.59772 1.59948 1.60952 1.61473 1.62641 1.64838 1.65786 1.65831 1.66950 1.67845 1.68839 1.69297 1.70082 1.70927 1.71366 1.72342 1.73038 1.73181 1.74596 1.75717 1.75986 1.77249 1.77728 1.77972 1.78494 1.79012 1.80160 1.80238 1.81527 1.82641 1.83532 1.84386 1.84881 1.86049 1.86797 1.87153 1.88364 1.89064 1.90228 1.91022 1.92182 1.93234 1.94039 1.94593 1.95620 1.96116 1.96686 1.97965 1.98335 1.99153 2.00337 2.00668 2.01340 2.02552 2.03480 2.04765 2.05945 2.06913 2.08363 2.08445 2.09806 2.10697 2.11565 2.12987 2.14893 2.14981 2.15706 2.17038 2.18106 2.19155 2.19946 2.21112 2.23906 2.24485 2.25577 2.27206 2.28211 2.29839 2.31093 2.31432 2.33903 2.35045 2.36898 2.37342 2.38534 2.39793 2.40748 2.41444 2.42339 2.43284 2.44263 2.46086 2.46275 2.48374 2.48980 2.51354 2.53102 2.57542 2.57905 2.58671 2.59617 2.62567 2.65573 2.65739 2.66342 2.66862 2.66947 2.68230 2.68829 2.70255 2.70408 2.71463 2.72051 2.72295 2.73420 2.74302 2.74857 2.76396 2.77506 2.78015 2.79257 2.80271 2.80396 2.80779 2.81043 2.81678 2.82224 2.82857 2.83879 2.84415 2.85875 2.86004 2.86431 2.87468 2.87844 2.88525 2.89346 2.89606 2.90592 2.91201 2.92483 2.93074 2.93906 2.94364 2.94910 2.95377 2.97426 2.97590 2.98856 2.99783 3.00503 3.01392 3.02288 3.04434 3.05676 3.08349 3.11819 3.18789 3.20721 3.21563 3.23466 3.26667 3.27667 3.31391 3.32997 3.35975 3.36461 3.37042 3.38504 3.39722 3.40598 3.43572 3.45562 3.49631 3.50977 3.52542 3.53362 3.56486 3.57156 3.59342 3.60242 3.60726 3.63593 3.64255 3.66009 3.67030 3.71530 3.73160 3.75414 3.75920 3.76423 3.77219 3.78274 3.79431 3.79727 3.80153 3.80675 3.85426 3.85707 3.89927 3.91372 3.92679 3.93260 3.93749 3.93988 3.97233 3.97927 3.99155 4.00932 4.03281 4.09500 4.12091 4.14873 4.16651 4.17445 4.18570 4.21507 4.26476 4.28620 4.36994 4.40063 4.42939 4.48463 4.71578 4.85365 4.86136 4.86982 4.92150 4.93111 4.94956 5.07585 5.08238 5.12461 5.25175 5.25601 5.30733 5.32954 5.80338 5.82340 6.34346 6.36472 6.38103 6.40608 6.41325 6.43262 6.48133 6.73908 6.75497 23.51798 23.62626 23.67246 23.74431 23.80205 23.85248 23.89008 23.91165 23.92330 23.94523 23.95436 23.96678 23.97419 24.03628 24.06155 24.07398 24.07964 24.09859 24.12757 24.18857 35.52551 35.59143 35.60939 35.63363 50.05260 50.07824 66.77144 66.78149 66.83289 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 -0.069370 -0.122401 -0.124041 -0.252144 -0.276563 0.236618 0.074997 -0.073277 -0.048641 -0.335849 0.903998 -0.860494 -1.170515 -0.794887 1.474676 0.445331 0.395208 0.807536 -0.240701 -0.525077 -0.148131 -0.307706 -0.486170 -0.673727 -0.349008 -0.102656 -0.379427 0.915369 -0.010545 0.172219 0.242967 0.136965 0.203556 0.153969 0.155720 0.146977 0.153768 0.127244 0.141151 0.179034 0.132026 0.152001 -0.00000 -8.4069 4.5574 1.2753 9.6474 -188.5891 -150.7032 -167.0114 -26.5375 -7.3351 1.6759 -19.8212 18.0647 1.7565 -26.5375 -7.3351 1.6759 -6.2132 92.0285 22.1900 0.9255 29.7066 13.4485 10.0807 8.6955 -20.3463 17.6926 -15394.3134 -3235.3720 -711.1639 -357.4106 -27.1282 -275.7780 -86.5406 -2.6018 -30.7044 -2674.8202 -2371.5564 -748.9211 78.2808 3.5087 11.0739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3899443 RMSD=1.071e-09 PG=C01 [X(C20H13F3N4O2)] 0 5.9099045645 -0.6093706545 0.9022379144 0 5.3370508961 -0.8780983808 -1.1762288556 0 6.4248917255 0.9068794715 -0.565688635 0 -0.7132394675 1.8751285999 -0.8609260454 0 1.2359739782 -2.1419659107 0.7242812388 0 -1.884292067 -0.0833029274 -0.8403655553 0 -0.9849359461 -2.032626888 0.076561107 0 -4.6213623305 2.3772112989 1.4289286811 0 -6.3285649466 1.3757335409 0.0941502896 0 -2.0525618265 -1.3696623867 -0.4624384826 0 0.4444782043 -0.0311142736 -0.0512085203 0 -2.9789338897 0.6503559571 -1.5026630376 0 -0.6702980538 0.6820136641 -0.5835780843 0 0.3826555916 -1.3953626975 0.27912957 0 1.7219272696 0.690773254 0.1703905644 0 -3.2772112615 -2.0664380156 -0.5904255468 0 -1.0878259177 -3.3356652742 0.4704043209 0 -4.0288277172 1.1594529213 -0.5446657428 0 2.9468957127 0.0730060439 -0.1199218017 0 -3.3746921401 -3.3782088157 -0.1898507176 0 1.7446453024 2.0002864026 0.675527203 0 -2.2561037022 -4.0341719453 0.3518120608 0 4.1456309126 0.7502711535 0.0815381141 0 2.948504511 2.6671354687 0.882546432 0 4.1595194559 2.0497964796 0.5873987619 0 -3.6981342749 1.9190997624 0.5822744532 0 -5.3872809487 0.9241967108 -0.738648545 0 5.4446163245 0.0473128765 -0.1938876038 0 -5.891863378 2.0785234071 1.1407812942 0 -3.423048206 0.0132148794 -2.2696915534 0 -2.498085804 1.4910689245 -2.0009092186 0 -4.1404700282 -1.5553261425 -0.982771556 0 -0.1666622667 -3.7348377428 0.8712125657 0 2.9661344263 -0.9367222993 -0.5028510504 0 -4.3203984783 -3.8975419074 -0.2887463061 0 0.8138885929 2.50265958 0.8965848875 0 -2.3011217939 -5.0641110668 0.6768582465 0 2.9400030334 3.6777077871 1.2741688622 0 5.0988455774 2.5664125097 0.7383707753 0 -2.6627246922 2.1666406699 0.7951217971 0 -5.7364365361 0.3526304674 -1.5974824361 0 -6.6462689228 2.4469075183 1.8288581778 Gaussian 16 5-Sep-2024 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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:5.9099,-.6094,.9022;5.3371,-.8781,-1.1762;6.4249,.9069,-.5657;-.7132,1.8751,-.8609;1.236,-2.142,.7243;-1.8843,-.0833,-.8404;-.9849,-2.0326,.0766;-4.6214,2.3772,1.4289;-6.3286,1.3757,.0941;-2.0526,-1.3697,-.4624;.4445,-.0311,-.0512;-2.9789,.6504,-1.5027;-.6703,.682,-.5836;.3827,-1.3954,.2791;1.7219,.6908,.1704;-3.2772,-2.0664,-.5904;-1.0878,-3.3357,.4704;-4.0288,1.1595,-.5447;2.9469,.073,-.1199;-3.3747,-3.3782,-.1899;1.7446,2.0003,.6755;-2.2561,-4.0342,.3518;4.1456,.7503,.0815;2.9485,2.6671,.8825;4.1595,2.0498,.5874;-3.6981,1.9191,.5823;-5.3873,.9242,-.7386;5.4446,.0473,-.1939;-5.8919,2.0785,1.1408;-3.423,.0132,-2.2697;-2.4981,1.4911,-2.0009;-4.1405,-1.5553,-.9828;-.1667,-3.7348,.8712;2.9661,-.9367,-.5029;-4.3204,-3.8975,-.2887;.8139,2.5027,.8966;-2.3011,-5.0641,.6769;2.94,3.6777,1.2742;5.0988,2.5664,.7384;-2.6627,2.1666,.7951;-5.7364,.3526,-1.5975;-6.6463,2.4469,1.8289; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF1 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 2646.8617521895 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 -0.0461085377 0.000000 2.172648 0.000000 2.172334 2.177683 0.000000 7.290235 6.654749 7.209548 0.000000 4.922006 4.693414 6.155026 4.738076 0.000000 8.003931 7.272709 8.372481 2.281938 4.052440 0.000000 7.088457 6.547514 7.997420 4.027810 2.316018 2.334408 0.000000 10.959227 10.796012 11.320782 4.557296 7.431546 4.323815 5.873599 0.000000 12.424725 11.949068 12.779118 5.717818 8.366213 4.770081 6.338107 2.387285 0.000000 8.114263 7.440263 8.778412 3.532881 3.580394 1.351245 1.367431 4.920881 5.111868 0.000000 5.578022 5.091200 6.075349 2.372702 2.384019 2.459403 2.462844 5.801170 6.919137 2.862871 0.000000 9.294187 8.461580 9.453870 2.654292 5.524653 1.474834 3.697076 3.778072 3.781007 2.453713 3.780327 0.000000 6.868361 6.234856 7.098775 1.225679 3.649552 1.457886 2.811415 4.747082 5.740779 2.476833 1.426427 2.485059 0.000000 5.617520 5.189573 6.520940 3.632744 1.218084 2.848477 1.522316 6.371385 7.263172 2.545755 1.405033 4.319726 2.483640 0.000000 4.445799 4.164596 4.765122 2.897645 2.927005 3.824348 3.840940 6.683211 8.079939 4.346566 1.483949 4.989874 2.508244 2.481418 0.000000 9.420944 8.715551 10.147514 4.709891 4.701383 2.436292 2.387580 5.062663 4.650586 1.414794 4.276011 2.881339 3.788143 3.821138 5.759552 0.000000 7.522459 7.073194 8.689856 5.391208 2.624770 3.595878 1.365140 6.785397 7.057208 2.380353 3.679687 4.832975 4.174560 2.442064 4.919037 2.744031 0.000000 10.198072 9.605736 10.456791 3.406661 6.342533 2.496180 4.454276 2.393555 2.396592 3.210734 4.655257 1.509707 3.392519 5.164001 5.813962 3.312611 5.466804 0.000000 3.207783 2.780868 3.604235 4.146483 2.923360 4.887110 4.464482 8.061441 9.368943 5.214709 2.505525 6.112345 3.697291 2.981724 1.402307 6.598341 5.314744 7.072587 0.000000 9.750018 9.116905 10.702106 5.927160 4.860265 3.674353 2.755449 6.107331 5.604105 2.420040 5.080190 4.255518 4.894300 4.274258 6.531609 1.375029 2.380652 4.598278 7.202656 0.000000 4.920477 4.961802 4.963956 2.901302 4.173653 4.450670 4.906502 6.421506 8.118176 5.202913 2.518962 5.373921 3.025746 3.680024 1.403746 6.584826 6.044613 5.960609 2.406773 7.475607 0.000000 8.872199 8.363714 10.030727 6.226636 3.989208 4.143537 2.387009 6.918126 6.776312 2.793572 4.845621 5.089829 5.062819 3.732512 6.179219 2.408827 1.366327 5.560572 6.645498 1.405321 7.247446 0.000000 2.373781 2.377614 2.374544 5.075644 4.152621 6.156681 5.836717 9.017903 10.492861 6.573250 3.785065 7.299253 4.862120 4.336216 2.426061 7.967683 6.650952 8.208613 1.391488 8.583313 2.771298 7.996634 0.000000 4.416534 4.744723 4.157061 4.132232 5.107374 5.821448 6.181370 7.595095 9.399644 6.566231 3.797710 6.700086 4.380178 4.842684 2.432625 7.958386 7.245374 7.279643 2.781088 8.813571 1.391697 8.501597 2.397727 0.000000 3.199084 3.615181 2.787074 5.086446 5.112409 6.566299 6.587303 8.827189 10.521291 7.168320 4.305757 7.568640 5.154528 5.121411 2.821825 8.581120 7.520074 8.314043 2.424553 9.318353 2.416989 8.844795 1.394580 1.390963 0.000000 9.940319 9.620355 10.238069 3.315774 6.392014 3.053448 4.820097 1.333806 2.729959 3.822995 4.622323 2.544391 3.472375 5.265967 5.572746 4.175753 5.868456 1.398719 6.932356 5.363047 5.444184 6.129764 7.946166 6.695336 7.858742 0.000000 11.518278 10.883521 11.813452 4.771361 7.443724 3.646414 5.365446 2.719609 1.335461 4.056899 5.949337 2.541425 4.725741 6.301460 7.170891 3.663094 6.171997 1.392254 8.400348 4.781463 7.349982 5.964796 9.569711 8.668992 9.703957 2.363871 0.000000 1.359859 1.353865 1.355740 6.457944 4.832044 7.358525 6.763020 10.458771 11.851391 7.634633 5.002788 8.545920 6.160104 5.284743 3.795412 8.983065 7.386381 9.544949 2.498948 9.461206 4.273146 8.732548 1.502456 3.775282 2.504361 9.364609 10.880978 0.000000 12.106337 11.840552 12.489485 5.555749 8.294098 4.965789 6.489380 1.336569 1.334188 5.403752 6.783851 4.184808 5.673482 7.223567 7.799828 5.197517 7.269224 2.675131 9.150690 6.154889 7.651068 7.155855 10.180253 8.863704 10.066646 2.269316 2.262594 11.594090 0.000000 9.876880 8.872961 10.034151 3.576927 5.942656 2.102394 3.954082 4.550190 3.985754 2.656454 4.458856 1.091567 3.296650 4.792073 5.734445 2.676968 4.916949 2.157903 6.723189 3.978672 6.271190 4.961389 7.959676 7.587923 8.354996 3.441189 2.651828 9.107447 4.689549 0.000000 9.139716 8.226933 9.056526 2.152380 5.879524 2.049939 4.361415 4.130053 4.367510 3.278592 3.844094 1.089157 2.450348 4.672123 4.812850 3.905427 5.602998 2.138641 5.932692 5.268609 5.042160 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7.240754 5.822660 7.772066 0.000000 11.950369 11.149631 12.217598 5.300285 7.760677 3.949972 5.573924 3.808081 2.063729 4.222032 6.382941 2.775149 5.177089 6.634790 7.672477 3.593584 6.284048 2.162247 8.812584 4.634482 7.990490 5.929292 10.031574 9.323930 10.275409 3.370437 1.089125 11.272943 3.240517 2.432865 3.456257 2.562280 7.336500 8.865404 4.667110 7.331423 6.805520 9.725386 11.303114 4.296847 0.000000 12.955962 12.793989 13.377622 6.539320 9.187361 6.016905 7.428827 2.065199 2.063386 6.396748 7.742993 5.270292 6.681836 8.159073 8.709835 6.129745 8.135099 3.760605 10.072833 6.979282 8.481573 7.966154 11.063309 9.643842 10.884116 3.244079 3.239721 12.491560 1.085488 5.754140 5.726095 5.495650 9.006462 10.453904 7.081381 7.518390 8.753445 9.680866 11.796235 4.125019 4.117475 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:5.9979,.6111,-.9353;5.4172,1.0035,1.1212;6.5174,-.8089,.6243;-.6158,-1.8006,.9596;1.3145,2.1233,-.8643;-1.7983,.1457,.8156;-.9077,2.0405,-.2169;-4.5139,-2.4661,-1.3055;-6.231,-1.395,-.0393;-1.973,1.4054,.3589;.5331,.0593,.0373;-2.8906,-.5525,1.5188;-.579,-.6265,.6096;.4642,1.4003,-.3764;1.8155,-.667,-.1361;-3.2022,2.1012,.4406;-1.0171,3.3162,-.6904;-3.9346,-1.1259,.5911;3.0359,-.0252,.1189;-3.3062,3.3853,-.04;1.8474,-2.0049,-.5598;-2.1899,4.0136,-.618;4.2392,-.7062,-.0373;3.0558,-2.6759,-.7223;4.2623,-2.0343,-.4624;-3.596,-1.9513,-.4861;-5.295,-.8874,.7667;5.5332,.0202,.1978;-5.787,-2.1581,-1.0396;-3.3408,.1278,2.2441;-2.4063,-1.3581,2.0691;-4.0636,1.6099,.8613;-.0971,3.6956,-1.1125;3.048,1.0063,.4392;-4.2552,3.904,.0243;.9203,-2.5256,-.752;-2.24,5.0213,-1.0058;3.0545,-3.7087,-1.0511;5.2051,-2.5534,-.5788;-2.5585,-2.2051,-.6806;-5.6501,-.2663,1.5879;-6.5372,-2.5726,-1.7057; 0.3276917 0.0837774 0.0707848 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= 1.09D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 8.07D-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= 1353 1353 1353 1353 1353 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.39380901895 -1439.44168066682 -0.047871647869 -1439.48955413948 -0.047873472656 -1439.49034550089 -0.000791361415 -1439.49049673807 -0.000151237174 -1439.49050929022 -0.000012552150 -1439.49051116166 -0.000001871440 -1439.49051132627 -0.000000164615 -1439.49051137110 -0.000000044830 -1439.49051137256 -0.000000001453 -1439.49051137306 -0.000000000509 -1439.49051137259 0.000000000477 -1439.49051137296 -0.000000000369 -1439.49051137 13 1.433468644284e+03 -8.661636514098e+03 3.141861714789e+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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1.94036 1.94914 1.95620 1.96242 1.96400 1.97970 1.98895 1.99176 1.99415 2.00588 2.01180 2.01931 2.02105 2.02772 2.03472 2.04693 2.05685 2.06549 2.07000 2.07653 2.08898 2.09784 2.10520 2.10700 2.12061 2.12563 2.13112 2.13704 2.14523 2.15147 2.15688 2.16504 2.17089 2.17730 2.19230 2.19523 2.22001 2.22335 2.22891 2.23994 2.24484 2.25882 2.27267 2.28411 2.29145 2.30262 2.30827 2.31810 2.33509 2.34147 2.35470 2.36645 2.38133 2.38417 2.38673 2.40203 2.40467 2.41919 2.43146 2.44444 2.46237 2.46490 2.47142 2.47795 2.48949 2.49175 2.50510 2.51484 2.52237 2.53891 2.54241 2.54966 2.56362 2.58228 2.58802 2.59125 2.60307 2.60932 2.61552 2.62739 2.63593 2.64178 2.65255 2.65586 2.66411 2.67847 2.70413 2.71045 2.71548 2.72133 2.72410 2.73362 2.74812 2.75146 2.76442 2.77341 2.77726 2.78415 2.79316 2.79756 2.80729 2.81190 2.81493 2.81864 2.82791 2.83689 2.83740 2.84444 2.84558 2.85207 2.86048 2.86669 2.86986 2.87710 2.88239 2.88617 2.89406 2.89567 2.90644 2.90862 2.91429 2.92790 2.93149 2.93568 2.93858 2.94344 2.94457 2.95333 2.96255 2.96529 2.97548 2.97861 2.99136 2.99675 3.00147 3.00496 3.00842 3.02043 3.02729 3.04032 3.04713 3.05818 3.06797 3.07581 3.08244 3.08352 3.08905 3.10020 3.11073 3.11984 3.12363 3.12749 3.13869 3.14309 3.14794 3.16595 3.17514 3.17969 3.18144 3.19827 3.20371 3.21272 3.22089 3.22354 3.22495 3.23681 3.24568 3.24793 3.25895 3.26191 3.26977 3.27300 3.27601 3.28242 3.29311 3.29680 3.29985 3.30315 3.30604 3.32078 3.32863 3.33466 3.33792 3.34519 3.34908 3.35571 3.36616 3.37297 3.38592 3.38707 3.40120 3.40306 3.40782 3.42436 3.43552 3.43683 3.44014 3.45171 3.45568 3.47114 3.49081 3.49361 3.49842 3.50134 3.51604 3.52007 3.52910 3.53058 3.53894 3.54645 3.55125 3.55807 3.56619 3.56770 3.57708 3.58147 3.58736 3.60297 3.60619 3.61390 3.61433 3.62963 3.63799 3.63945 3.65012 3.65464 3.66525 3.67203 3.67645 3.68579 3.69838 3.70453 3.71499 3.72514 3.73618 3.74044 3.74421 3.75631 3.75807 3.76937 3.77548 3.78185 3.79344 3.81357 3.82754 3.83536 3.84687 3.86585 3.87154 3.88609 3.89022 3.90593 3.92402 3.92610 3.94050 3.94726 3.95152 3.96165 3.96921 3.98057 3.98983 3.99849 4.02903 4.03564 4.04316 4.05046 4.06311 4.07113 4.07679 4.08875 4.09676 4.11270 4.12114 4.12849 4.13973 4.14453 4.16156 4.16683 4.17161 4.17818 4.18337 4.18526 4.20144 4.20524 4.21421 4.21946 4.22981 4.23657 4.24493 4.26238 4.27392 4.27692 4.28630 4.30073 4.30721 4.31686 4.32846 4.34355 4.35142 4.35542 4.35620 4.36909 4.37351 4.37871 4.38379 4.38996 4.39370 4.40283 4.40687 4.41828 4.42216 4.43119 4.44604 4.45089 4.46417 4.47324 4.48871 4.48971 4.50618 4.51049 4.52369 4.53168 4.54219 4.55133 4.55547 4.55960 4.57694 4.58947 4.59840 4.61798 4.62641 4.64271 4.65017 4.65881 4.65982 4.66864 4.67249 4.68190 4.68710 4.69918 4.70801 4.71606 4.71981 4.72478 4.73278 4.74545 4.74781 4.75813 4.76537 4.77593 4.78952 4.79896 4.80396 4.81678 4.82263 4.82440 4.83126 4.83347 4.87625 4.88965 4.89902 4.91023 4.91570 4.94102 4.94185 4.95264 4.96668 4.98053 4.98429 5.00629 5.01789 5.03459 5.08117 5.10010 5.11831 5.13563 5.14185 5.15817 5.16839 5.18128 5.18760 5.20364 5.20542 5.22691 5.24117 5.25282 5.29480 5.30644 5.35700 5.37041 5.38253 5.41969 5.43668 5.45612 5.48975 5.50020 5.53710 5.54133 5.55497 5.60386 5.62846 5.64397 5.66043 5.68743 5.72463 5.74665 5.76625 5.78264 5.81036 5.84173 5.86110 5.88296 5.90344 5.91396 5.92310 5.94277 5.95459 5.96640 5.98214 5.99879 6.02996 6.05876 6.07604 6.17961 6.19419 6.25947 6.28960 6.30690 6.36344 6.42388 6.44593 6.49766 6.50524 6.54273 6.54475 6.54899 6.57056 6.58865 6.60711 6.61111 6.61977 6.62962 6.64136 6.65275 6.69175 6.69673 6.74079 6.74327 6.75287 6.75328 6.80042 6.84936 6.85265 6.86609 6.86879 6.90055 6.91651 6.93934 7.02676 7.02695 7.06011 7.06637 7.06945 7.08946 7.09900 7.10886 7.11319 7.13263 7.18299 7.18438 7.19194 7.19666 7.20203 7.23276 7.24642 7.25571 7.26829 7.28203 7.28826 7.29478 7.30325 7.32694 7.33145 7.33577 7.34216 7.34591 7.34884 7.35483 7.36318 7.37469 7.38427 7.38508 7.39864 7.41048 7.43258 7.43955 7.44681 7.45426 7.46735 7.47402 7.47554 7.49372 7.49579 7.50687 7.52272 7.52870 7.54893 7.56817 7.56972 7.60794 7.62447 7.63987 7.64483 7.66756 7.67107 7.68403 7.70077 7.70862 7.73541 7.74718 7.76443 7.78099 7.78549 7.81782 7.83056 7.88286 7.89562 7.91958 7.92864 7.93138 7.93868 7.96913 7.98150 7.98825 7.99507 8.00574 8.02697 8.05413 8.06740 8.11854 8.12281 8.13394 8.15270 8.16843 8.18409 8.22555 8.24977 8.26223 8.29627 8.30715 8.31688 8.34175 8.34766 8.41514 8.43222 8.46026 8.48395 8.49510 8.51158 8.59368 8.62584 8.84270 8.89073 9.01176 9.11223 9.14417 9.40134 10.35607 10.38403 10.42900 10.47235 10.51205 10.51457 10.52847 10.64146 10.65404 10.68642 10.81695 10.93646 10.98972 11.07305 11.13272 11.24800 11.38514 11.50062 11.55007 11.64432 14.42409 14.47427 14.53536 14.55329 14.68493 14.69548 14.85208 14.89215 15.09228 15.13076 19.30640 19.31685 19.33281 19.36797 19.36878 19.37496 19.38661 19.39409 19.41776 19.47191 19.47294 19.48051 19.63814 19.86548 19.87580 24.08281 24.26829 24.43576 24.43841 24.54025 24.75552 24.86107 24.97193 25.01946 25.05712 25.15740 25.17118 25.18965 25.36380 25.42867 25.43176 25.51115 25.52471 25.70974 25.80104 36.11748 36.19836 36.26385 36.33444 50.47835 50.50452 66.98280 67.05193 67.07068 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 -0.446263 -0.514366 -0.513657 -0.769461 -0.798868 -0.553267 -1.012334 -0.940528 -0.912616 0.532742 0.877098 -0.513500 0.077163 0.260094 0.784978 0.169895 0.361504 0.673244 -0.724435 -0.115446 -0.193415 -0.223139 0.380737 -0.330651 -0.406796 0.270896 0.068104 1.639533 0.648747 0.179504 0.218367 0.175602 0.211496 0.148789 0.152778 0.152612 0.155486 0.131791 0.142593 0.230141 0.165603 0.159241 -0.00000 -8.1836 4.4827 1.2693 9.4168 -186.9703 -150.5975 -166.1539 -25.7507 -7.0723 1.6522 -19.0630 17.3097 1.7534 -25.7507 -7.0723 1.6522 -1.0355 90.1277 21.9263 1.6398 29.2451 13.4165 11.4935 8.6525 -19.4027 16.6732 -15261.6717 -3241.1988 -708.3246 -342.3016 -23.2094 -264.2304 -83.9444 -1.6548 -30.4002 -2667.9271 -2357.6602 -746.2332 75.4326 5.9713 13.2653 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-05T00:00:00.000 0 Single Point Triflumezopyrim CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4905114 RMSD=4.005e-09 Dipole=-3.2075505,-1.7486079,-0.6164903 Quadrupole=-14.4325503,12.8961096,1.5364407,18.6198708,6.3647302,2.0224145 PG=C01 [X(C20H13F3N4O2)] 0 5.9099045645 -0.6093706545 0.9022379144 0 5.3370508961 -0.8780983808 -1.1762288556 0 6.4248917255 0.9068794715 -0.565688635 0 -0.7132394675 1.8751285999 -0.8609260454 0 1.2359739782 -2.1419659107 0.7242812388 0 -1.884292067 -0.0833029274 -0.8403655553 0 -0.9849359461 -2.032626888 0.076561107 0 -4.6213623305 2.3772112989 1.4289286811 0 -6.3285649466 1.3757335409 0.0941502896 0 -2.0525618265 -1.3696623867 -0.4624384826 0 0.4444782043 -0.0311142736 -0.0512085203 0 -2.9789338897 0.6503559571 -1.5026630376 0 -0.6702980538 0.6820136641 -0.5835780843 0 0.3826555916 -1.3953626975 0.27912957 0 1.7219272696 0.690773254 0.1703905644 0 -3.2772112615 -2.0664380156 -0.5904255468 0 -1.0878259177 -3.3356652742 0.4704043209 0 -4.0288277172 1.1594529213 -0.5446657428 0 2.9468957127 0.0730060439 -0.1199218017 0 -3.3746921401 -3.3782088157 -0.1898507176 0 1.7446453024 2.0002864026 0.675527203 0 -2.2561037022 -4.0341719453 0.3518120608 0 4.1456309126 0.7502711535 0.0815381141 0 2.948504511 2.6671354687 0.882546432 0 4.1595194559 2.0497964796 0.5873987619 0 -3.6981342749 1.9190997624 0.5822744532 0 -5.3872809487 0.9241967108 -0.738648545 0 5.4446163245 0.0473128765 -0.1938876038 0 -5.891863378 2.0785234071 1.1407812942 0 -3.423048206 0.0132148794 -2.2696915534 0 -2.498085804 1.4910689245 -2.0009092186 0 -4.1404700282 -1.5553261425 -0.982771556 0 -0.1666622667 -3.7348377428 0.8712125657 0 2.9661344263 -0.9367222993 -0.5028510504 0 -4.3203984783 -3.8975419074 -0.2887463061 0 0.8138885929 2.50265958 0.8965848875 0 -2.3011217939 -5.0641110668 0.6768582465 0 2.9400030334 3.6777077871 1.2741688622 0 5.0988455774 2.5664125097 0.7383707753 0 -2.6627246922 2.1666406699 0.7951217971 0 -5.7364365361 0.3526304674 -1.5974824361 0 -6.6462689228 2.4469075183 1.8288581778