Gaussian 16 GINC-GUADALIX ALCAMI Optimization Benzpyrimoxan CONF54 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 88 88 618 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H15F3N2O3)] C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.17800959999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9246,1.2438,.2995;-5.3138,1.4713,-1.7515;-4.5757,2.8268,-.2583;4.3628,.8815,.6928;2.6398,.7866,-.8442;.8159,-1.2351,.3738;1.9897,-3.1938,.3947;4.3488,-3.1727,.4824;3.0936,.3857,.415;3.8851,2.8369,-.6302;4.3896,2.2924,.6966;2.5426,2.1919,-.9379;3.1468,-1.1121,.4368;1.9751,-1.879,.3959;4.317,-1.8389,.4836;-.377,-1.9955,.2727;-1.5223,-1.0419,.1104;-1.4126,.097,-.684;-2.7361,-1.3191,.7205;-3.7165,.6407,-.2519;-2.5008,.9304,-.8634;-3.8318,-.4893,.5404;3.1823,-3.7754,.4338;-4.8869,1.545,-.4853;2.3858,.7516,1.1847;3.785,3.9234,-.5809;4.5991,2.605,-1.4231;3.7712,2.6794,1.5207;5.4197,2.5899,.8925;2.2085,2.4207,-1.9501;1.7767,2.5687,-.2427;-.5126,-2.6204,1.1595;-.3192,-2.6722,-.5851;5.2735,-1.3343,.5278;-.4703,.3366,-1.1594;-2.8345,-2.1934,1.3519;-2.3956,1.8105,-1.4846;-4.7641,-.73,1.0307;3.1857,-4.8597,.4284; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461672/Gau-68638.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461672/" 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 Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3354 1.3382 1.3384 1.3907 1.4111 1.3972 1.4117 1.3262 1.4182 1.3149 1.3274 1.3342 1.3139 1.4988 1.1078 1.5204 1.5209 1.0922 1.092 1.1006 1.0899 1.0902 1.1008 1.4009 1.3783 1.0824 1.4992 1.0933 1.0941 1.3929 1.3865 1.3824 1.0823 1.3862 1.083 1.3914 1.3849 1.4973 1.0823 1.0806 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.9835 111.585 118.4282 116.6157 115.9341 111.9689 108.724 109.0609 108.1431 108.8965 110.0346 108.5149 110.3206 109.9141 110.4977 109.8904 107.7011 110.4531 110.0596 106.9406 109.9358 111.879 107.4873 110.3619 106.9597 110.2868 111.6719 109.946 107.5389 121.1275 123.8849 114.9845 119.6778 117.7586 122.5586 123.1897 116.419 120.391 108.0119 110.6682 110.0674 110.8899 110.419 106.7996 121.4452 119.604 118.9056 120.3292 120.0073 119.6624 121.0075 119.8386 119.1533 119.6045 119.2578 121.1265 120.3502 119.2185 120.4313 119.8011 119.3242 120.8719 126.7149 116.1547 117.13 107.2048 107.2764 112.3054 106.6996 111.3209 111.7263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.8907 -179.6855 -59.6968 -56.4421 65.1316 -178.4044 -61.1276 179.1076 59.5554 56.9614 178.6295 -64.7154 -3.5268 177.2604 -173.6576 64.782 -53.0369 -179.2154 -0.0419 0.483 -179.7621 -0.0289 179.7462 -0.4474 179.7998 169.9966 -10.6811 -68.2178 111.1046 50.6144 -130.0632 51.5621 -70.0847 170.5674 172.7473 51.1005 -68.2474 -68.632 169.7212 50.3733 -51.9571 -170.7922 69.9212 -173.0332 68.1317 -51.155 68.2518 -50.5833 -169.8699 -1.7892 179.0223 178.8314 -0.3571 -178.965 1.2686 0.3951 -179.3714 39.5815 -142.8924 161.0046 -21.4693 -80.8192 96.7069 177.2236 -3.1629 -0.3194 179.2941 -177.052 3.2207 0.5371 -179.1902 0.0379 -179.9878 -179.577 0.3974 -0.4697 -179.8602 179.2594 -0.1312 0.0347 -179.9394 -178.764 1.262 0.1778 179.5588 178.9535 -1.6655 -171.7026 68.0777 -51.104 9.5175 -110.7021 130.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 642 A 618 A 984 642 2053.0851394446 39 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= 618 RedAO= T EigKep= 1.06D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.31D-07 NBFU= 616 Berny optimization. local minimum Step number 23 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00141 0.00196 0.00596 0.00769 0.01461 0.01563 0.01631 0.01725 0.02068 0.02206 0.02248 0.02270 0.02273 0.02275 0.02290 0.02324 0.02411 0.02465 0.02600 0.02603 0.02727 0.03414 0.03794 0.03992 0.05125 0.05296 0.05506 0.05988 0.06290 0.06773 0.06835 0.07317 0.07448 0.07742 0.08577 0.10061 0.10823 0.11392 0.11501 0.11560 0.11657 0.12007 0.12710 0.13915 0.14464 0.15765 0.15791 0.15987 0.16002 0.16022 0.16066 0.18182 0.20276 0.21962 0.22262 0.22908 0.23282 0.23451 0.23738 0.24012 0.24106 0.24769 0.24877 0.24988 0.25189 0.25249 0.26471 0.27155 0.29257 0.29556 0.32380 0.32522 0.33163 0.33402 0.33604 0.33974 0.34244 0.34514 0.34576 0.34752 0.34811 0.34871 0.35150 0.35526 0.35651 0.35728 0.35823 0.36028 0.36789 0.39005 0.40660 0.42378 0.43227 0.43410 0.43845 0.44622 0.46589 0.47142 0.47693 0.47796 0.48139 0.50738 0.54791 0.56145 0.57219 0.58133 0.60649 0.61180 0.63287 0.63927 -3.58741181e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.55650 2.56840 2.55941 2.66085 2.70693 2.68484 2.70753 2.53494 2.71640 2.50323 2.53398 2.54389 2.50624 2.83918 2.08640 2.88791 2.88707 2.06844 2.06590 2.08021 2.06001 2.06091 2.08081 2.65810 2.61351 2.04734 2.84896 2.06603 2.06617 2.64389 2.63817 2.62694 2.04764 2.63030 2.05015 2.63712 2.63352 2.83936 2.04672 2.04581 2.05189 1.94741 1.94155 2.08813 2.02563 2.02034 1.95063 1.91092 1.90514 1.88511 1.88656 1.92542 1.90117 1.92549 1.90881 1.92936 1.90707 1.89178 1.92587 1.90580 1.85166 1.92902 1.95823 1.89099 1.92077 1.85275 1.90870 1.95640 1.93187 1.89119 2.10194 2.16496 2.01584 2.10299 2.03790 2.14229 2.14564 2.04562 2.09193 1.87903 1.91217 1.90676 1.95066 1.93693 1.87811 2.10418 2.09507 2.08336 2.09807 2.08336 2.10164 2.10520 2.09324 2.08472 2.09775 2.08844 2.09625 2.09425 2.09798 2.09093 2.08769 2.10083 2.09453 2.21648 2.02459 2.04211 1.85908 1.87038 1.96201 1.85654 1.95113 1.95797 1.06461 -3.13064 -1.02133 -0.98991 1.13363 -3.11501 -1.07135 3.10876 1.02551 0.99985 3.12051 -1.12587 -0.20853 2.93725 -2.69295 1.46546 -0.58796 -3.13179 0.00536 0.01049 -3.13595 0.00420 -3.13655 -0.01517 3.13131 2.93692 -0.23810 -1.21852 1.88965 0.83996 -2.33506 0.91403 -1.19571 2.97479 3.03476 0.92502 -1.18767 -1.16921 3.00424 0.89156 -0.92093 -2.97854 1.19095 -3.03930 1.18627 -0.92742 1.16339 -0.89423 -3.00792 -0.04932 3.09655 3.12295 -0.01436 -3.10039 0.04033 0.00927 -3.13319 0.56086 -2.61711 2.66152 -0.51644 -1.52504 1.58018 3.10096 -0.05707 -0.00450 3.12065 -3.09571 0.05227 0.00994 -3.12526 -0.00039 3.13325 -3.12536 0.00828 -0.01042 -3.13406 3.12482 0.00117 -0.00006 -3.13373 -3.10039 0.04912 0.00542 3.12913 3.10557 -0.05391 -2.70530 1.48797 -0.59589 0.47752 -1.61240 2.58693 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 -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 -0.00000 -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 -0.00000 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 0.00000 -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 0.00000 -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 0.00000 -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 -0.00000 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 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0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00005 0.00006 0.00008 0.00002 0.00002 -0.00004 0.00006 0.00003 -0.00005 0.00002 -0.00008 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00004 -0.00004 0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00007 -0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00004 0.00007 0.00005 0.00003 0.00004 0.00001 -0.00000 -0.00005 0.00003 -0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00005 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00001 0.00005 0.00007 -0.00028 -0.00031 -0.00028 0.00007 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00015 0.00032 0.00017 0.00033 0.00018 0.00034 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00006 -0.00002 -0.00000 -0.00004 0.00010 0.00012 -0.00005 -0.00003 -0.00015 -0.00012 0.00000 0.00004 -0.00007 -0.00008 -0.00005 -0.00006 -0.00008 -0.00009 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00034 0.00033 0.00034 0.00038 0.00037 0.00038 2.55646 2.56843 2.55940 2.66083 2.70695 2.68482 2.70758 2.53493 2.71640 2.50323 2.53400 2.54391 2.50621 2.83919 2.08641 2.88790 2.88704 2.06844 2.06591 2.08021 2.06001 2.06091 2.08081 2.65813 2.61350 2.04734 2.84896 2.06603 2.06618 2.64389 2.63817 2.62693 2.04764 2.63031 2.05015 2.63712 2.63351 2.83937 2.04672 2.04581 2.05189 1.94741 1.94153 2.08812 2.02564 2.02034 1.95063 1.91091 1.90515 1.88514 1.88658 1.92538 1.90118 1.92550 1.90880 1.92938 1.90706 1.89176 1.92585 1.90579 1.85165 1.92903 1.95824 1.89100 1.92076 1.85273 1.90867 1.95642 1.93190 1.89119 2.10194 2.16496 2.01584 2.10299 2.03790 2.14228 2.14565 2.04561 2.09193 1.87905 1.91217 1.90676 1.95067 1.93692 1.87809 2.10419 2.09506 2.08336 2.09807 2.08334 2.10166 2.10520 2.09325 2.08472 2.09775 2.08847 2.09623 2.09426 2.09798 2.09092 2.08769 2.10082 2.09454 2.21648 2.02457 2.04213 1.85909 1.87039 1.96200 1.85654 1.95112 1.95796 1.06463 -3.13059 -1.02134 -0.98990 1.13365 -3.11500 -1.07138 3.10873 1.02550 0.99986 3.12053 -1.12586 -0.20848 2.93732 -2.69323 1.46515 -0.58824 -3.13172 0.00541 0.01044 -3.13592 0.00420 -3.13658 -0.01515 3.13125 2.93707 -0.23778 -1.21836 1.88998 0.84014 -2.33472 0.91403 -1.19570 2.97477 3.03479 0.92507 -1.18765 -1.16920 3.00426 0.89155 -0.92094 -2.97854 1.19092 -3.03934 1.18625 -0.92748 1.16337 -0.89423 -3.00796 -0.04922 3.09668 3.12290 -0.01438 -3.10055 0.04022 0.00928 -3.13315 0.56078 -2.61719 2.66147 -0.51650 -1.52512 1.58009 3.10095 -0.05706 -0.00451 3.12067 -3.09570 0.05228 0.00995 -3.12525 -0.00038 3.13324 -3.12539 0.00824 -0.01042 -3.13407 3.12481 0.00117 -0.00007 -3.13372 -3.10036 0.04917 0.00543 3.12914 3.10553 -0.05394 -2.70497 1.48830 -0.59556 0.47790 -1.61203 2.58731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000976 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.657652e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3528 1.3591 1.3544 1.4081 1.4324 1.4208 1.4328 1.3414 1.4375 1.3247 1.3409 1.3462 1.3262 1.5024 1.1041 1.5282 1.5278 1.0946 1.0932 1.1008 1.0901 1.0906 1.1011 1.4066 1.383 1.0834 1.5076 1.0933 1.0934 1.3991 1.3961 1.3901 1.0836 1.3919 1.0849 1.3955 1.3936 1.5025 1.0831 1.0826 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.5785 111.2424 119.641 116.0603 115.7569 111.7627 109.4877 109.1565 108.0091 108.092 110.3182 108.9289 110.3224 109.3666 110.5443 109.267 108.3911 110.344 109.1945 106.0925 110.5244 112.1981 108.346 110.0522 106.1546 109.3604 112.0933 110.6883 108.3572 120.4321 124.0433 115.4992 120.4923 116.7628 122.7444 122.9363 117.2051 119.8586 107.6605 109.5591 109.2494 111.7647 110.9781 107.6078 120.5608 120.0388 119.368 120.2105 119.3676 120.4152 120.6191 119.934 119.4459 120.192 119.6591 120.1066 119.992 120.2051 119.8013 119.616 120.3685 120.0075 126.9947 116.0003 117.0045 106.5172 107.1648 112.4147 106.3717 111.7917 112.1836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 60.9976 -179.3724 -58.518 -56.7176 64.9522 -178.4766 -61.3841 178.1188 58.7572 57.2871 178.7923 -64.5075 -11.9478 168.2917 -154.2946 83.9645 -33.6875 -179.4383 0.3074 0.6008 -179.6766 0.2406 -179.7108 -0.8691 179.4106 168.273 -13.6421 -69.8161 108.2688 48.1261 -133.789 52.3699 -68.5091 170.4429 173.8788 52.9998 -68.0483 -66.9905 172.1305 51.0825 -52.7652 -170.6579 68.2366 -174.1388 67.9684 -53.1371 66.6572 -51.2356 -172.3411 -2.826 177.4194 178.932 -0.8226 -177.6393 2.3109 0.5313 -179.5185 32.1346 -149.9494 152.4939 -29.5901 -87.3785 90.5375 177.6722 -3.2701 -0.2577 178.8 -177.3712 2.995 0.5697 -179.0642 -0.0224 179.5219 -179.0701 0.4742 -0.5968 -179.5685 179.0389 0.0672 -0.0036 -179.5497 -177.6393 2.8146 0.3107 179.2862 177.9359 -3.0886 -155.0025 85.2543 -34.1421 27.3597 -92.3835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0376632717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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4.747727 4.162377 4.127101 6.281221 6.978852 8.695679 9.204705 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9803,.0783,-.7563;5.596,.2364,1.3768;4.967,1.8327,.0443;-3.8845,1.8086,-.5401;-1.9102,1.4,.6515;-1.0758,-1.2308,-.5204;-2.6704,-2.7428,.2067;-4.8917,-1.9934,.6552;-2.7663,.9652,-.3957;-2.5432,3.6978,.1958;-3.4954,3.1482,-.8657;-1.3935,2.7104,.3893;-3.2274,-.4273,-.0706;-2.3258,-1.5059,-.1187;-4.5143,-.7442,.3247;-.0428,-2.2167,-.3552;1.2746,-1.4888,-.2694;1.3472,-.2142,.3029;2.4432,-2.1029,-.7234;3.7364,-.1944,-.0294;2.5731,.4303,.4221;3.6737,-1.4641,-.6003;-3.9448,-2.9193,.5845;5.0638,.486,.1514;-2.1869,.9675,-1.3355;-2.1611,4.6777,-.107;-3.0815,3.8142,1.1402;-3.0147,3.1549,-1.856;-4.4187,3.7242,-.9286;-.7712,2.9684,1.2469;-.7537,2.678,-.5063;-.066,-2.9154,-1.1957;-.2337,-2.7894,.5564;-5.2684,.0317,.3789;.4377,.2707,.6375;2.3956,-3.0847,-1.1825;2.6281,1.4202,.8581;4.5765,-1.9412,-.9601;-4.2248,-3.9326,.8562; 0.3982768 0.1114764 0.0908543 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= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 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= 618 RedAO= T EigKep= 1.00D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.09D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 -2.13013793e-01 7.10063293e-01 -3.67529377e-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 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012101828 -0.002883492 0.008460704 -0.006022891 -0.000270870 -0.016137175 0.003608395 0.015520928 0.002362337 0.011365062 -0.004259141 0.004070299 -0.004692949 -0.005800577 -0.010017083 -0.002862528 0.011907827 0.000298722 -0.009877873 -0.007419874 -0.000440759 0.011381834 -0.005795342 0.000402483 -0.005381478 -0.008232259 0.008247498 0.001811088 0.003612038 -0.002423173 0.003328056 0.011552141 0.002707790 -0.003733558 0.011396590 -0.003891024 -0.000212534 0.001015500 0.000419360 0.005877995 0.002392769 0.000542513 0.006316374 0.007693844 0.000156794 -0.009212867 -0.006168480 0.000095802 0.001538330 -0.001653736 0.000204944 0.004443328 0.001324748 -0.002872957 -0.001181793 -0.004340182 0.003432375 0.001051586 -0.000486187 0.000364779 0.001248432 0.005080907 -0.003539894 -0.004904543 -0.002395522 0.003135687 -0.000391019 -0.011054939 -0.000214141 0.009358821 -0.008338664 0.003849518 -0.000331651 0.000075758 -0.001008951 -0.000417967 0.001676918 0.000309342 0.000508993 -0.001567399 -0.000565686 -0.001107597 -0.000898670 0.001140501 0.000959407 -0.000793034 0.000103965 -0.000277178 -0.000906098 -0.000871663 -0.001023359 -0.001137280 0.001322836 0.001262611 0.000012699 0.000448865 0.001475511 0.000002181 -0.000853207 -0.000142416 0.001994216 0.000002357 0.001533578 -0.000712169 0.000398278 -0.000029577 -0.001131081 0.000761632 -0.001308656 0.001341833 -0.000245883 -0.001853867 0.001249445 -0.000115379 -0.000001271 -0.001605346 -0.000042406 0.016137175 0.004905290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.82069906500 -1253.82070536811 -0.000006303113 -1253.82070523917 0.000000128937 -1253.82070549378 -0.000000254603 -1253.82070549369 0.000000000085 -1253.82070549544 -0.000000001744 -1253.82070549555 -0.000000000115 -1253.82070549563 -0.000000000074 -1253.82070549556 0.000000000068 -1253.82070550 9 1.249229729833e+03 -7.058338791436e+03 2.495735085879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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) PT61537S 2024-08-23T12:19:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.141451 -0.057867 -0.073626 -0.116194 -0.047408 -0.009462 -0.182604 -0.107615 -0.867118 -0.344586 -0.182564 -0.033395 0.506203 0.063316 -0.095896 -0.186149 -0.065576 0.097253 -0.276963 -1.006908 0.608559 -0.893992 -0.038917 1.166840 0.135376 0.155261 0.168208 0.142029 0.163855 0.161042 0.138896 0.164523 0.201224 0.150908 0.158402 0.125622 0.139312 0.142227 0.139236 -0.00000 -24.71873 -24.71802 -24.71328 -19.18369 -19.15055 -19.14816 -14.32982 -14.32081 -10.43568 -10.29578 -10.29543 -10.25270 -10.25130 -10.23978 -10.23872 -10.22940 -10.21560 -10.21198 -10.20579 -10.20510 -10.20456 -10.20161 -10.19575 -10.19032 -1.32229 -1.23670 -1.23123 -1.11207 -1.09794 -1.02877 -0.99703 -0.90193 -0.89373 -0.84254 -0.82013 -0.79535 -0.77739 -0.75181 -0.71127 -0.70541 -0.69861 -0.65741 -0.65455 -0.64259 -0.62466 -0.60243 -0.60064 -0.59849 -0.58261 -0.56832 -0.55741 -0.53310 -0.51976 -0.51405 -0.50445 -0.49952 -0.48345 -0.48255 -0.47749 -0.47477 -0.47180 -0.46803 -0.46195 -0.45370 -0.44299 -0.44237 -0.43947 -0.43467 -0.43137 -0.42003 -0.41861 -0.41350 -0.39704 -0.38549 -0.38038 -0.37570 -0.37289 -0.36540 -0.36175 -0.34409 -0.31566 -0.31520 -0.29648 -0.28782 -0.28354 -0.28242 -0.27349 -0.26879 -0.05228 -0.04730 -0.04001 -0.03644 -0.00719 0.00021 0.00738 0.01078 0.01506 0.02232 0.02780 0.03121 0.03391 0.03854 0.04062 0.04451 0.05007 0.05383 0.05547 0.06118 0.06362 0.06531 0.07112 0.07600 0.07802 0.08118 0.08581 0.09104 0.09469 0.09651 0.09779 0.10101 0.10766 0.11150 0.11271 0.11710 0.12167 0.12585 0.13005 0.13111 0.13424 0.13816 0.13902 0.14287 0.14525 0.15102 0.15280 0.15554 0.15783 0.16244 0.16502 0.16548 0.17039 0.17496 0.17767 0.18012 0.18622 0.18818 0.18935 0.19344 0.19425 0.19700 0.19825 0.20221 0.20502 0.20667 0.21148 0.21313 0.21537 0.21793 0.22264 0.22533 0.22858 0.23044 0.23130 0.23160 0.23482 0.23732 0.23833 0.24129 0.24461 0.24513 0.24929 0.25363 0.25486 0.25802 0.25976 0.26150 0.26688 0.26726 0.27441 0.27751 0.28042 0.28235 0.28577 0.29004 0.29309 0.29521 0.30184 0.30516 0.30863 0.31080 0.31456 0.32053 0.32225 0.32581 0.32956 0.33455 0.34084 0.34495 0.34699 0.35303 0.35395 0.35629 0.36225 0.36448 0.37039 0.37450 0.38310 0.38933 0.39579 0.39746 0.40296 0.40813 0.41173 0.41700 0.42233 0.42588 0.43267 0.44080 0.44553 0.44892 0.45507 0.46054 0.46882 0.47046 0.47272 0.48719 0.48961 0.49433 0.50205 0.50416 0.51103 0.51793 0.52916 0.53705 0.54475 0.54673 0.55193 0.55296 0.56875 0.57095 0.57314 0.58438 0.59162 0.59978 0.60281 0.60914 0.61378 0.61734 0.62635 0.62958 0.63585 0.64276 0.64404 0.64963 0.65421 0.66540 0.66898 0.67077 0.67571 0.68200 0.68618 0.68999 0.69652 0.69794 0.70039 0.70442 0.70873 0.72119 0.72488 0.72556 0.73512 0.74213 0.75106 0.75275 0.76005 0.76430 0.77232 0.77634 0.79081 0.79390 0.79885 0.81954 0.83285 0.83594 0.84935 0.86804 0.87558 0.88487 0.89019 0.89201 0.89761 0.90788 0.91735 0.92840 0.93219 0.94436 0.94806 0.96049 0.96677 0.97186 0.98215 0.98938 0.99732 1.00320 1.00688 1.01829 1.02714 1.04202 1.04396 1.05902 1.06151 1.07583 1.07796 1.08955 1.09262 1.09366 1.10139 1.11249 1.12344 1.12770 1.14447 1.15280 1.15691 1.16419 1.17381 1.19114 1.21924 1.24096 1.25441 1.26703 1.27638 1.30221 1.30738 1.32943 1.33144 1.34147 1.35820 1.37189 1.38116 1.38174 1.38622 1.39844 1.40102 1.41459 1.41942 1.42937 1.43812 1.44150 1.45251 1.46126 1.47417 1.48011 1.48774 1.49273 1.50168 1.50776 1.51199 1.51543 1.52075 1.52712 1.53028 1.53416 1.54892 1.55332 1.56147 1.56612 1.57055 1.57510 1.57949 1.58822 1.60393 1.60900 1.61151 1.61933 1.62949 1.63208 1.63776 1.64781 1.65845 1.67415 1.67450 1.68097 1.69272 1.70703 1.71163 1.71315 1.71969 1.73531 1.73602 1.73944 1.76254 1.77813 1.77939 1.78722 1.79098 1.79616 1.80246 1.81119 1.81917 1.82681 1.85254 1.85929 1.87255 1.88667 1.89179 1.90530 1.91539 1.91829 1.92589 1.92913 1.94545 1.95452 1.95500 1.96716 1.98142 1.98980 2.00899 2.01692 2.01704 2.04102 2.05169 2.06171 2.07931 2.09011 2.09471 2.11965 2.12448 2.13380 2.14444 2.14922 2.16923 2.17928 2.18630 2.20606 2.22100 2.23038 2.23741 2.26755 2.27564 2.27675 2.28429 2.30507 2.32680 2.33599 2.36185 2.38182 2.38796 2.39951 2.40361 2.41612 2.43557 2.44672 2.47280 2.47496 2.50772 2.52208 2.53644 2.56731 2.57041 2.58367 2.60742 2.61459 2.63442 2.64439 2.65138 2.66385 2.67247 2.67941 2.69852 2.70404 2.70890 2.73062 2.73507 2.73886 2.75329 2.75958 2.76409 2.77497 2.77648 2.78550 2.80514 2.81574 2.82765 2.83802 2.84680 2.85438 2.85692 2.86202 2.86647 2.87399 2.89306 2.90600 2.91208 2.93236 2.93608 2.93804 2.94382 2.94943 2.97820 2.98361 2.99501 2.99855 3.02465 3.03211 3.04169 3.07059 3.09089 3.09388 3.10804 3.12713 3.17665 3.18284 3.21184 3.21974 3.25265 3.25790 3.28005 3.30577 3.34334 3.34864 3.38115 3.40282 3.40746 3.43942 3.45745 3.49544 3.50292 3.59341 3.60336 3.64051 3.66276 3.68904 3.71484 3.74699 3.74730 3.75394 3.75904 3.76470 3.77153 3.77876 3.78561 3.78984 3.79941 3.85677 3.91474 3.91800 3.92444 3.93933 3.94898 3.96168 3.98215 3.99258 4.01564 4.06213 4.08875 4.10557 4.12786 4.14932 4.16784 4.16826 4.18333 4.19411 4.25069 4.30086 4.31160 4.35133 4.41745 4.52457 4.69898 4.83694 4.90616 4.93227 4.93652 5.06273 5.09926 5.16538 5.26371 5.37118 5.44391 5.44692 5.59736 5.75838 5.83578 6.32247 6.34067 6.36547 6.38310 6.38826 6.41366 6.46596 6.72554 6.73980 23.48760 23.61619 23.69918 23.77587 23.84967 23.85322 23.86700 23.90811 23.93763 23.93995 23.94874 23.95366 24.04798 24.08672 24.08876 24.17101 35.63395 35.66771 49.93801 49.94332 49.96711 66.75225 66.76440 66.81646 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.119188 -0.068674 -0.105550 -0.118990 -0.040216 -0.024087 -0.184630 -0.104435 -0.869170 -0.400346 -0.196712 0.011454 0.508038 0.181594 -0.137024 -0.307124 0.329150 -0.050668 -0.326708 -0.895716 -0.116485 -0.428758 -0.036182 1.131177 0.140229 0.158344 0.170620 0.144677 0.165824 0.164844 0.143599 0.169002 0.210688 0.154190 0.185231 0.129460 0.141963 0.146147 0.144436 -0.00000 -2.37258142e-01 6.10615140e-01 -6.42268698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6031 1.5520 -1.6325 2.3318 -171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666 -27.0851 22.6681 4.4171 -17.5713 1.2535 2.0666 47.7175 52.6197 0.2097 6.3925 26.2033 -30.3627 20.2216 10.4153 -6.8343 11.3995 -11349.9340 -2930.6928 -430.5205 -386.9706 45.6381 -98.8995 0.7139 30.0566 7.5025 -2117.1993 -1807.7088 -575.9151 43.1531 0.9654 2.1374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1253.8207055 4.521E-9 5.612E-6 -11.42881,7.7649286,3.6638814,20.119276,-3.8817366,-1.4249279 C01 [X(C16H15F3N2O3)] 0.3485198 0.6394638 0.557917 0.000015471 0.000000932 -0.000010202 -0.000002818 -0.000003118 -0.000012787 0.000002269 0.000000299 -0.000000597 -0.000007536 -0.000010135 -0.000002961 0.000000625 -0.000011067 -0.000001238 0.000002033 -0.000002496 0.000000802 -0.000009177 0.000007093 0.000000125 -0.000006493 -0.000011525 0.000000620 0.000011148 0.000010300 -0.000000541 -0.000005152 -0.000005894 0.000002170 -0.000000230 0.000008975 -0.000000977 0.000002616 0.000015707 0.000000991 0.000008608 -0.000000399 -0.000005402 -0.000009408 -0.000005512 0.000001179 -0.000004117 0.000010953 0.000001151 0.000001189 0.000005606 0.000001386 -0.000001622 -0.000003850 0.000000777 -0.000000039 0.000004956 -0.000002144 0.000003267 -0.000002145 0.000001332 0.000004156 -0.000001502 0.000004775 -0.000000189 -0.000002695 -0.000000286 -0.000003084 0.000003638 -0.000002846 0.000020292 -0.000000599 0.000002381 -0.000019071 0.000002185 0.000023084 -0.000001512 -0.000001531 0.000003204 0.000000894 0.000000773 -0.000001605 0.000000500 0.000000346 -0.000001313 0.000000447 -0.000001090 -0.000000137 0.000000047 -0.000001195 -0.000000611 -0.000000544 -0.000001461 -0.000000204 -0.000000330 -0.000001983 -0.000000892 0.000000554 -0.000000869 -0.000000294 -0.000000540 -0.000001437 -0.000000186 0.000000175 -0.000000287 0.000000050 -0.000000500 -0.000001231 0.000000224 -0.000000660 0.000000286 0.000000775 -0.000000035 0.000000940 0.000000527 0.000000420 -0.000000995 0.000001141 -0.000001653 0.000000028 -0.000001470 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6484,1.6364,.1017;-5.123,1.3201,-1.9832;-4.1848,2.9287,-.8645;4.3313,.8938,.5587;2.3845,.7656,-.7368;.8534,-1.3411,.7492;2.0527,-3.294,.4246;4.4119,-3.188,.078;3.0462,.3301,.4426;3.55,2.8888,-.5898;4.2749,2.3233,.6309;2.2009,2.1865,-.7344;3.1588,-1.1671,.3862;2.0136,-1.9732,.517;4.3438,-1.8468,.1702;-.3841,-2.0649,.6433;-1.4694,-1.0701,.3187;-1.1881,.0637,-.4512;-2.7775,-1.2975,.7501;-3.5097,.712,-.3558;-2.2041,.9511,-.7868;-3.7992,-.4151,.4111;3.2601,-3.8335,.2026;-4.6115,1.647,-.7671;2.4366,.6362,1.3107;3.4112,3.9692,-.4828;4.1501,2.7051,-1.485;3.759,2.6188,1.5573;5.3088,2.6638,.6903;1.7104,2.4307,-1.6774;1.5265,2.4661,.0899;-.5826,-2.5897,1.5816;-.2949,-2.8179,-.1444;5.2707,-1.2955,.067;-.1693,.2505,-.7695;-3.0032,-2.1656,1.3603;-1.9849,1.8328,-1.3763;-4.8109,-.5916,.7536;3.2902,-4.9159,.1216; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Benzpyrimoxan CONF54 gas EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6484,1.6364,.1017;-5.123,1.3201,-1.9832;-4.1848,2.9287,-.8645;4.3313,.8938,.5587;2.3845,.7656,-.7368;.8534,-1.3411,.7492;2.0527,-3.294,.4246;4.4119,-3.188,.078;3.0462,.3301,.4426;3.55,2.8888,-.5898;4.2749,2.3233,.6309;2.2009,2.1865,-.7344;3.1588,-1.1671,.3862;2.0136,-1.9732,.517;4.3438,-1.8468,.1703;-.3841,-2.0649,.6433;-1.4694,-1.0701,.3187;-1.1881,.0637,-.4512;-2.7775,-1.2975,.7501;-3.5097,.712,-.3558;-2.2041,.9511,-.7868;-3.7992,-.4151,.4111;3.2601,-3.8335,.2026;-4.6115,1.647,-.7671;2.4366,.6362,1.3107;3.4112,3.9692,-.4828;4.1501,2.7051,-1.485;3.759,2.6188,1.5573;5.3088,2.6638,.6903;1.7104,2.4307,-1.6774;1.5265,2.4661,.0899;-.5826,-2.5897,1.5816;-.2949,-2.8179,-.1444;5.2707,-1.2955,.067;-.1693,.2505,-.7695;-3.0032,-2.1656,1.3603;-1.9849,1.8328,-1.3763;-4.8109,-.5916,.7536;3.2902,-4.9159,.1216; Optimization Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3528 1.3591 1.3544 1.4081 1.4324 1.4208 1.4328 1.3414 1.4375 1.3247 1.3409 1.3462 1.3262 1.5024 1.1041 1.5282 1.5278 1.0946 1.0932 1.1008 1.0901 1.0906 1.1011 1.4066 1.383 1.0834 1.5076 1.0933 1.0934 1.3991 1.3961 1.3901 1.0836 1.3919 1.0849 1.3955 1.3936 1.5025 1.0831 1.0826 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.5785 111.2424 119.641 116.0603 115.7569 111.7627 109.4877 109.1565 108.0091 108.092 110.3182 108.9289 110.3224 109.3666 110.5443 109.267 108.3911 110.344 109.1945 106.0925 110.5244 112.1981 108.346 110.0522 106.1546 109.3604 112.0933 110.6883 108.3572 120.4321 124.0433 115.4992 120.4923 116.7628 122.7444 122.9363 117.2051 119.8586 107.6605 109.5591 109.2494 111.7647 110.9781 107.6078 120.5608 120.0388 119.368 120.2105 119.3676 120.4152 120.6191 119.934 119.4459 120.192 119.6591 120.1066 119.992 120.2051 119.8013 119.616 120.3685 120.0075 126.9947 116.0003 117.0045 106.5172 107.1648 112.4147 106.3717 111.7917 112.1836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.9976 -179.3724 -58.518 -56.7176 64.9522 -178.4766 -61.3841 178.1188 58.7572 57.2871 178.7923 -64.5075 -11.9478 168.2917 -154.2946 83.9645 -33.6875 -179.4383 0.3074 0.6008 -179.6766 0.2406 -179.7108 -0.8691 179.4106 168.273 -13.6421 -69.8161 108.2688 48.1261 -133.789 52.3699 -68.5091 170.4429 173.8788 52.9998 -68.0483 -66.9905 172.1305 51.0825 -52.7652 -170.6579 68.2366 -174.1388 67.9684 -53.1371 66.6572 -51.2356 -172.3411 -2.826 177.4194 178.932 -0.8226 -177.6393 2.3109 0.5313 -179.5185 32.1346 -149.9494 152.4939 -29.5901 -87.3785 90.5375 177.6722 -3.2701 -0.2577 178.8 -177.3712 2.995 0.5697 -179.0642 -0.0224 179.5219 -179.0701 0.4742 -0.5968 -179.5685 179.0389 0.0672 -0.0036 -179.5497 -177.6393 2.8146 0.3107 179.2862 177.9359 -3.0886 -155.0025 85.2543 -34.1421 27.3597 -92.3835 148.2201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00133 0.00178 0.00509 0.00523 0.00977 0.01339 0.01454 0.01621 0.01627 0.01763 0.01789 0.01865 0.01976 0.02146 0.02193 0.02485 0.02578 0.02766 0.02865 0.02970 0.03028 0.03225 0.03949 0.04032 0.04622 0.04839 0.05156 0.05840 0.05993 0.06271 0.06560 0.07175 0.07448 0.07538 0.08389 0.09493 0.09839 0.09901 0.10267 0.10983 0.11673 0.11698 0.11898 0.12033 0.12173 0.12501 0.12908 0.13005 0.13488 0.13691 0.14804 0.18595 0.19205 0.19260 0.19428 0.20088 0.20131 0.20392 0.20977 0.21049 0.21712 0.22939 0.23343 0.24149 0.24393 0.24702 0.24922 0.25306 0.25897 0.26185 0.26647 0.26955 0.29340 0.29493 0.30190 0.30360 0.31420 0.31888 0.32065 0.32579 0.32908 0.33064 0.33293 0.33567 0.33672 0.34219 0.34277 0.34531 0.35157 0.35384 0.35533 0.35675 0.35929 0.36057 0.36172 0.37508 0.38029 0.40324 0.41515 0.41936 0.44179 0.45597 0.46655 0.46832 0.49607 0.50121 0.50811 0.51029 0.53422 0.59362 Angle between quadratic step and forces= 79.46 degrees. 1 2 0.00023795 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.55650 2.56840 2.55941 2.66085 2.70693 2.68484 2.70753 2.53494 2.71640 2.50323 2.53398 2.54389 2.50624 2.83918 2.08640 2.88791 2.88707 2.06844 2.06590 2.08021 2.06001 2.06091 2.08081 2.65810 2.61351 2.04734 2.84896 2.06603 2.06617 2.64389 2.63817 2.62694 2.04764 2.63030 2.05015 2.63712 2.63352 2.83936 2.04672 2.04581 2.05189 1.94741 1.94155 2.08813 2.02563 2.02034 1.95063 1.91092 1.90514 1.88511 1.88656 1.92542 1.90117 1.92549 1.90881 1.92936 1.90707 1.89178 1.92587 1.90580 1.85166 1.92902 1.95823 1.89099 1.92077 1.85275 1.90870 1.95640 1.93187 1.89119 2.10194 2.16496 2.01584 2.10299 2.03790 2.14229 2.14564 2.04562 2.09193 1.87903 1.91217 1.90676 1.95066 1.93693 1.87811 2.10418 2.09507 2.08336 2.09807 2.08336 2.10164 2.10520 2.09324 2.08472 2.09775 2.08844 2.09625 2.09425 2.09798 2.09093 2.08769 2.10083 2.09453 2.21648 2.02459 2.04211 1.85908 1.87038 1.96201 1.85654 1.95113 1.95797 1.06461 -3.13064 -1.02133 -0.98991 1.13363 -3.11501 -1.07135 3.10876 1.02551 0.99985 3.12051 -1.12587 -0.20853 2.93725 -2.69295 1.46546 -0.58796 -3.13179 0.00536 0.01049 -3.13595 0.00420 -3.13655 -0.01517 3.13131 2.93692 -0.23810 -1.21852 1.88965 0.83996 -2.33506 0.91403 -1.19571 2.97479 3.03476 0.92502 -1.18767 -1.16921 3.00424 0.89156 -0.92093 -2.97854 1.19095 -3.03930 1.18627 -0.92742 1.16339 -0.89423 -3.00792 -0.04932 3.09655 3.12295 -0.01436 -3.10039 0.04033 0.00927 -3.13319 0.56086 -2.61711 2.66152 -0.51644 -1.52504 1.58018 3.10096 -0.05707 -0.00450 3.12065 -3.09571 0.05227 0.00994 -3.12526 -0.00039 3.13325 -3.12536 0.00828 -0.01042 -3.13406 3.12482 0.00117 -0.00006 -3.13373 -3.10039 0.04912 0.00542 3.12913 3.10557 -0.05391 -2.70530 1.48797 -0.59589 0.47752 -1.61240 2.58693 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 -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 -0.00000 -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 -0.00000 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 0.00000 -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 0.00000 -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 0.00000 -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 -0.00000 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 -0.00000 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 -0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00000 -0.00004 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00009 0.00010 -0.00029 -0.00031 -0.00029 0.00007 0.00005 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00017 0.00033 0.00019 0.00035 0.00018 0.00034 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00007 0.00009 -0.00008 -0.00006 -0.00012 -0.00011 0.00003 0.00004 -0.00005 -0.00005 -0.00003 -0.00002 -0.00005 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00006 0.00001 0.00001 -0.00004 -0.00005 0.00039 0.00038 0.00041 0.00044 0.00043 0.00046 -0.00007 0.00005 0.00000 -0.00004 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00009 0.00010 -0.00029 -0.00031 -0.00029 0.00007 0.00005 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00017 0.00033 0.00019 0.00035 0.00018 0.00034 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00007 0.00009 -0.00008 -0.00006 -0.00012 -0.00011 0.00003 0.00004 -0.00005 -0.00005 -0.00003 -0.00002 -0.00005 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00006 0.00001 0.00001 -0.00004 -0.00005 0.00039 0.00038 0.00041 0.00044 0.00043 0.00046 2.55644 2.56845 2.55941 2.66081 2.70695 2.68483 2.70757 2.53493 2.71639 2.50322 2.53402 2.54392 2.50620 2.83920 2.08642 2.88790 2.88704 2.06844 2.06591 2.08021 2.06001 2.06091 2.08081 2.65814 2.61349 2.04734 2.84896 2.06603 2.06618 2.64389 2.63817 2.62694 2.04764 2.63031 2.05015 2.63712 2.63351 2.83938 2.04672 2.04581 2.05189 1.94741 1.94153 2.08812 2.02563 2.02034 1.95063 1.91092 1.90516 1.88513 1.88657 1.92537 1.90118 1.92549 1.90880 1.92938 1.90706 1.89176 1.92585 1.90579 1.85165 1.92903 1.95824 1.89100 1.92076 1.85273 1.90868 1.95641 1.93190 1.89119 2.10194 2.16496 2.01584 2.10299 2.03790 2.14229 2.14564 2.04560 2.09194 1.87904 1.91218 1.90676 1.95067 1.93692 1.87809 2.10419 2.09507 2.08336 2.09807 2.08334 2.10165 2.10520 2.09325 2.08472 2.09775 2.08847 2.09623 2.09426 2.09798 2.09092 2.08769 2.10081 2.09454 2.21648 2.02456 2.04214 1.85909 1.87039 1.96202 1.85653 1.95111 1.95797 1.06463 -3.13059 -1.02133 -0.98990 1.13364 -3.11499 -1.07138 3.10872 1.02551 0.99986 3.12052 -1.12587 -0.20844 2.93735 -2.69324 1.46514 -0.58825 -3.13172 0.00542 0.01047 -3.13593 0.00420 -3.13656 -0.01517 3.13126 2.93709 -0.23777 -1.21833 1.89000 0.84014 -2.33471 0.91402 -1.19570 2.97476 3.03478 0.92505 -1.18766 -1.16921 3.00425 0.89153 -0.92093 -2.97853 1.19093 -3.03933 1.18626 -0.92746 1.16338 -0.89422 -3.00795 -0.04925 3.09664 3.12288 -0.01441 -3.10052 0.04022 0.00930 -3.13315 0.56080 -2.61716 2.66150 -0.51647 -1.52510 1.58013 3.10096 -0.05706 -0.00450 3.12066 -3.09570 0.05228 0.00995 -3.12525 -0.00038 3.13324 -3.12537 0.00825 -0.01043 -3.13407 3.12481 0.00117 -0.00007 -3.13373 -3.10035 0.04918 0.00544 3.12914 3.10553 -0.05395 -2.70492 1.48835 -0.59548 0.47796 -1.61196 2.58739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001046 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.665654e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3528 1.3591 1.3544 1.4081 1.4324 1.4208 1.4328 1.3414 1.4375 1.3247 1.3409 1.3462 1.3262 1.5024 1.1041 1.5282 1.5278 1.0946 1.0932 1.1008 1.0901 1.0906 1.1011 1.4066 1.383 1.0834 1.5076 1.0933 1.0934 1.3991 1.3961 1.3901 1.0836 1.3919 1.0849 1.3955 1.3936 1.5025 1.0831 1.0826 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.5785 111.2424 119.641 116.0603 115.7569 111.7627 109.4877 109.1565 108.0091 108.092 110.3182 108.9289 110.3224 109.3666 110.5443 109.267 108.3911 110.344 109.1945 106.0925 110.5244 112.1981 108.346 110.0522 106.1546 109.3604 112.0933 110.6883 108.3572 120.4321 124.0433 115.4992 120.4923 116.7628 122.7444 122.9363 117.2051 119.8586 107.6605 109.5591 109.2494 111.7647 110.9781 107.6078 120.5608 120.0388 119.368 120.2105 119.3676 120.4152 120.6191 119.934 119.4459 120.192 119.6591 120.1066 119.992 120.2051 119.8013 119.616 120.3685 120.0075 126.9947 116.0003 117.0045 106.5172 107.1648 112.4147 106.3717 111.7917 112.1836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 60.9976 -179.3724 -58.518 -56.7176 64.9522 -178.4766 -61.3841 178.1188 58.7572 57.2871 178.7923 -64.5075 -11.9478 168.2917 -154.2946 83.9645 -33.6875 -179.4383 0.3074 0.6008 -179.6766 0.2406 -179.7108 -0.8691 179.4106 168.273 -13.6421 -69.8161 108.2688 48.1261 -133.789 52.3699 -68.5091 170.4429 173.8788 52.9998 -68.0483 -66.9905 172.1305 51.0825 -52.7652 -170.6579 68.2366 -174.1388 67.9684 -53.1371 66.6572 -51.2356 -172.3411 -2.826 177.4194 178.932 -0.8226 -177.6393 2.3109 0.5313 -179.5185 32.1346 -149.9494 152.4939 -29.5901 -87.3785 90.5375 177.6722 -3.2701 -0.2577 178.8 -177.3712 2.995 0.5697 -179.0642 -0.0224 179.5219 -179.0701 0.4742 -0.5968 -179.5685 179.0389 0.0672 -0.0036 -179.5497 -177.6393 2.8146 0.3107 179.2862 177.9359 -3.0886 -155.0025 85.2543 -34.1421 27.3597 -92.3835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 642 A 618 A 618 984 642 88 88 2059.5922937436 39 39 39 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 -0.0390235148 0.000000 2.173234 0.000000 2.178533 2.172400 0.000000 10.017719 9.799282 8.870724 0.000000 8.123363 7.630415 6.917430 2.341923 0.000000 7.180404 7.089808 6.798448 4.138463 2.998464 0.000000 9.149863 8.864423 8.904508 4.769421 4.235463 2.314617 0.000000 11.157300 10.746424 10.592720 4.110791 4.517204 4.065058 2.386894 0.000000 8.798820 8.579074 7.794152 1.408059 1.420755 2.774061 3.757833 3.791446 0.000000 9.309032 8.923177 7.739779 2.430933 2.426512 5.192013 6.441873 6.173823 2.804769 0.000000 9.961170 9.806154 8.612174 1.432445 2.805483 5.014875 6.044404 5.540665 2.349066 1.528215 0.000000 7.912908 7.479959 6.430011 2.807443 1.432765 4.057287 5.603719 5.868067 2.355084 1.527769 2.486823 0.000000 9.247057 8.965967 8.501086 2.377271 2.365530 2.340361 2.397688 2.397789 1.502430 4.189911 3.672615 3.663326 0.000000 8.479816 8.247855 8.022257 3.686836 3.034839 1.341430 1.324654 2.724085 2.525217 5.217667 4.856554 4.347900 1.406608 0.000000 10.582124 10.212070 9.829170 2.767934 3.389077 3.574066 2.721846 1.346169 2.548819 4.861366 4.195961 4.655932 1.383009 2.359280 0.000000 6.458018 6.388589 6.454067 5.567328 4.192966 1.437457 2.737947 4.958055 4.188407 6.444853 6.400178 5.162826 3.663923 2.402707 4.756475 0.000000 4.983605 4.935661 4.976338 6.128791 4.397296 2.377826 4.166782 6.255651 4.729316 6.456975 6.679049 5.018567 4.629740 3.603591 5.866725 1.507606 0.000000 4.761681 4.405572 4.166455 5.672048 3.652046 2.753576 4.748041 6.497193 4.335788 5.518127 6.010082 4.008987 4.594747 3.916226 5.885385 2.524923 1.399085 0.000000 4.155686 4.452370 4.737917 7.441327 5.754420 3.631176 5.236714 7.464173 6.054696 7.704400 7.928513 6.255162 5.948949 4.844127 7.165985 2.515756 1.396058 2.412920 0.000000 2.374430 2.370879 2.372479 7.896226 5.906748 4.946990 6.899054 8.840235 6.615387 7.391424 8.010657 5.910095 6.967836 6.203077 8.276550 4.298667 2.791686 2.412320 2.407626 0.000000 3.622430 3.176041 2.800007 6.672729 4.592662 4.118495 6.132605 7.851877 5.428012 6.074858 6.772831 4.575350 5.884213 5.295294 7.184662 3.801809 2.418080 1.390115 2.783258 1.395503 0.000000 2.779154 3.239722 3.599577 8.236531 6.399236 4.755926 6.521767 8.673117 6.885969 8.119677 8.528749 6.639492 6.998650 6.018939 8.271450 3.799891 2.421935 2.791231 1.391895 1.393597 2.417765 0.000000 10.454222 10.080331 10.113960 4.860183 4.775005 3.507540 1.340925 1.326243 4.175965 6.775024 6.254550 6.183907 2.674661 2.261298 2.263348 4.074541 5.478837 5.949935 6.571434 8.173294 7.329987 7.846193 0.000000 1.352843 1.359140 1.354380 9.071868 7.051383 6.410428 8.381273 10.271996 7.863757 8.257364 9.021134 6.833855 8.344322 7.658105 9.658307 5.799907 4.293578 3.785054 3.786215 1.502526 2.506021 2.510050 9.640456 0.000000 8.235843 8.274329 7.336867 2.054725 2.052261 2.594518 4.047093 4.477304 1.104074 3.150566 2.586135 2.577169 2.151338 2.759997 3.332152 3.961956 4.376291 4.070646 5.589291 6.175853 5.102439 6.387488 4.678053 7.417199 0.000000 9.373347 9.060924 7.676359 3.374835 3.373680 6.021599 7.444655 7.248565 3.772641 1.094570 2.166891 2.169298 5.215355 6.185821 5.926339 7.216765 7.060918 6.033801 8.219335 7.650111 6.382249 8.485930 7.834204 8.356829 3.908388 0.000000 9.983491 9.389119 8.360885 2.736927 2.727465 5.677370 6.635938 6.102551 3.251993 1.093229 2.153747 2.152084 4.413393 5.519004 4.847411 6.916734 7.006014 6.044972 8.307111 7.995004 6.628744 8.747722 6.811346 8.854380 3.877253 1.774345 0.000000 9.569956 9.649452 8.310555 2.073769 3.253716 4.977634 6.257467 6.027768 2.643661 2.174127 1.100801 2.804748 4.008075 5.021449 4.712440 6.319605 6.517543 5.919161 7.662600 7.754388 6.620838 8.224722 6.611841 8.741480 2.395931 2.471148 3.068607 0.000000 11.021002 10.852413 9.623687 2.026305 3.767139 5.991136 6.794730 5.951754 3.259903 2.186912 1.090109 3.452013 4.403457 5.691219 4.641857 7.400756 7.747502 7.090330 9.004659 9.092300 7.845978 9.618422 6.830100 10.078214 3.570139 2.584788 2.465056 1.776376 0.000000 7.612372 6.929783 5.971754 3.772405 2.027732 4.566126 6.107993 6.476817 3.269769 2.185590 3.452026 1.090587 4.393174 4.929609 5.352098 5.475608 5.133312 3.937919 6.319257 5.652450 4.278560 6.543414 6.721304 6.434996 3.560385 2.585858 2.462567 3.833471 4.313771 0.000000 7.222780 7.058823 5.808952 3.249407 2.076363 3.922115 5.793777 6.347813 2.645097 2.176043 2.804786 1.101118 3.994024 4.486286 5.152112 4.948379 4.640329 3.665160 5.755460 5.351582 4.120900 6.063706 6.534755 6.251482 2.380606 2.477702 3.069266 2.675953 3.834715 1.777144 0.000000 6.761100 6.972071 7.029396 6.109604 5.043468 2.076978 2.963008 5.250138 4.794858 7.197740 6.974027 5.993716 4.177489 2.872911 5.178165 1.093298 2.165760 3.396996 2.679390 4.818961 4.558050 4.055359 4.267861 6.300699 4.426641 7.951799 7.735505 6.780780 7.943705 6.409617 5.677595 0.000000 6.968548 6.619226 6.976594 5.972651 4.513471 2.073173 2.462085 4.726603 4.627901 6.895498 6.922167 5.623312 3.864620 2.545636 4.749741 1.093372 2.156064 3.032389 3.045493 4.779026 4.273490 4.285097 3.713484 6.241474 4.637794 7.740415 7.215204 6.991999 7.883366 5.823979 5.594035 1.764644 0.000000 11.305958 10.912085 10.397982 2.432507 3.636516 4.469964 3.804976 2.078337 2.780644 4.571648 3.795386 4.710647 2.139729 3.357214 1.083408 5.735922 6.748584 6.620576 8.077200 9.016901 7.851725 9.119097 3.240808 10.344696 3.648390 5.610427 4.435045 4.452856 4.008230 5.440849 5.307449 6.183098 5.774000 0.000000 5.718416 5.211155 4.827613 4.736339 2.605414 2.426056 4.350497 5.790436 3.437295 4.563537 5.099854 3.060607 3.797576 3.371165 5.064556 2.720873 2.149065 1.083567 3.392369 3.397413 2.152135 3.874699 5.420778 4.656555 3.356562 5.170135 5.019361 5.143383 6.161514 3.018374 2.919438 3.710177 3.133949 5.716957 0.000000 4.799635 5.274742 5.683161 7.987286 6.482024 3.990764 5.264080 7.594275 6.607999 8.502602 8.582146 7.100131 6.317953 5.090769 7.449564 2.717350 2.153492 3.397940 1.084894 3.388484 3.868086 2.144543 6.584083 4.652851 6.119100 9.065131 9.109836 8.285951 9.636448 7.250598 6.601908 2.467395 3.166088 8.419466 4.290054 0.000000 3.955301 3.237100 2.510458 6.672319 4.543069 4.758940 6.769754 8.260905 5.556854 5.689358 6.592018 4.249495 6.209949 5.835895 7.482199 4.672612 3.400830 2.149512 3.866289 2.150077 1.083076 3.396998 7.880968 2.702718 5.310480 5.871949 6.197608 6.497408 7.626205 3.755432 3.857558 5.502205 5.099253 8.032005 2.483589 4.951076 0.000000 2.467848 3.352919 3.924692 9.264169 7.472456 5.713705 7.383809 9.605137 7.917147 9.155534 9.542807 7.687578 7.998985 6.966972 9.258787 4.666901 3.403533 3.873777 2.152441 2.150156 3.398233 1.082595 8.715189 2.713657 7.371872 9.483290 9.807129 9.186811 10.630668 7.587610 7.067815 4.749418 5.114382 10.129517 4.957202 2.472572 4.289609 0.000000 11.082902 10.681715 10.880492 5.918349 5.816874 4.371573 2.062430 2.060498 5.261415 7.841305 7.323557 7.236262 3.760421 3.231969 3.245310 4.679780 6.122282 6.721542 7.092593 8.839607 8.089119 8.402413 1.085814 10.310103 5.741775 8.906426 7.835875 7.684556 7.864470 7.726837 7.589807 4.747727 4.162377 4.127101 6.281221 6.978852 8.695679 9.204705 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9803,.0783,-.7563;5.596,.2364,1.3768;4.967,1.8327,.0443;-3.8845,1.8086,-.5401;-1.9102,1.4,.6515;-1.0758,-1.2308,-.5204;-2.6704,-2.7428,.2067;-4.8917,-1.9934,.6552;-2.7663,.9652,-.3957;-2.5432,3.6978,.1958;-3.4954,3.1482,-.8657;-1.3935,2.7104,.3893;-3.2274,-.4273,-.0706;-2.3258,-1.5059,-.1187;-4.5143,-.7442,.3247;-.0428,-2.2167,-.3552;1.2746,-1.4888,-.2694;1.3472,-.2142,.3029;2.4432,-2.1029,-.7234;3.7364,-.1944,-.0294;2.5731,.4303,.4221;3.6737,-1.4641,-.6003;-3.9448,-2.9193,.5845;5.0638,.486,.1514;-2.1869,.9675,-1.3355;-2.1611,4.6777,-.107;-3.0815,3.8142,1.1402;-3.0147,3.1549,-1.856;-4.4187,3.7242,-.9286;-.7712,2.9684,1.2469;-.7537,2.678,-.5063;-.066,-2.9154,-1.1957;-.2337,-2.7894,.5564;-5.2684,.0317,.3789;.4377,.2707,.6375;2.3956,-3.0847,-1.1825;2.6281,1.4202,.8581;4.5765,-1.9412,-.9601;-4.2248,-3.9326,.8562; 0.3982768 0.1114764 0.0908543 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= 618 RedAO= T EigKep= 1.00D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.09D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82070549553 -1253.82070549551 0.000000000020 -1253.82070550 2 1.249229730105e+03 -7.058338792321e+03 2.495735086492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.66% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.46D+02 4.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 6.94D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 6.94D-01 5.78D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 4.39D-03 6.26D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 1.25D-05 2.34D-04. 116 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 1.96D-08 8.45D-06. 50 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 2.78D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 3.43D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 754 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.551 10.731 225.981 -12.102 4.868 140.630 361.034 10.321 335.568 -26.492 12.987 229.469 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30502.900S 2024-08-23T13:24:35.000 -24.71873 -24.71802 -24.71328 -19.18369 -19.15055 -19.14816 -14.32982 -14.32081 -10.43568 -10.29578 -10.29543 -10.25270 -10.25130 -10.23978 -10.23872 -10.22940 -10.21560 -10.21198 -10.20579 -10.20510 -10.20456 -10.20161 -10.19575 -10.19032 -1.32229 -1.23670 -1.23123 -1.11207 -1.09794 -1.02877 -0.99703 -0.90193 -0.89373 -0.84254 -0.82013 -0.79535 -0.77739 -0.75181 -0.71127 -0.70541 -0.69861 -0.65741 -0.65455 -0.64259 -0.62466 -0.60243 -0.60064 -0.59849 -0.58261 -0.56832 -0.55741 -0.53310 -0.51976 -0.51405 -0.50445 -0.49952 -0.48345 -0.48255 -0.47749 -0.47477 -0.47180 -0.46803 -0.46195 -0.45370 -0.44299 -0.44237 -0.43947 -0.43467 -0.43137 -0.42003 -0.41861 -0.41350 -0.39704 -0.38549 -0.38038 -0.37570 -0.37289 -0.36540 -0.36175 -0.34409 -0.31566 -0.31520 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2.52208 2.53644 2.56731 2.57041 2.58367 2.60742 2.61459 2.63442 2.64439 2.65138 2.66385 2.67247 2.67941 2.69852 2.70404 2.70890 2.73062 2.73507 2.73886 2.75329 2.75958 2.76409 2.77497 2.77648 2.78550 2.80514 2.81574 2.82765 2.83802 2.84680 2.85438 2.85692 2.86202 2.86647 2.87399 2.89306 2.90600 2.91208 2.93236 2.93608 2.93804 2.94382 2.94943 2.97820 2.98361 2.99501 2.99855 3.02465 3.03211 3.04169 3.07059 3.09089 3.09388 3.10804 3.12713 3.17665 3.18284 3.21184 3.21974 3.25265 3.25790 3.28005 3.30577 3.34334 3.34864 3.38115 3.40282 3.40746 3.43942 3.45745 3.49544 3.50292 3.59341 3.60336 3.64051 3.66276 3.68904 3.71484 3.74699 3.74730 3.75394 3.75904 3.76470 3.77153 3.77876 3.78561 3.78984 3.79941 3.85677 3.91474 3.91800 3.92444 3.93933 3.94898 3.96168 3.98215 3.99258 4.01564 4.06213 4.08875 4.10557 4.12786 4.14932 4.16784 4.16826 4.18333 4.19411 4.25069 4.30086 4.31160 4.35133 4.41745 4.52457 4.69898 4.83694 4.90616 4.93227 4.93652 5.06273 5.09926 5.16538 5.26371 5.37118 5.44391 5.44692 5.59736 5.75838 5.83578 6.32247 6.34067 6.36547 6.38310 6.38826 6.41366 6.46596 6.72554 6.73980 23.48760 23.61619 23.69918 23.77587 23.84967 23.85322 23.86700 23.90811 23.93763 23.93995 23.94874 23.95366 24.04798 24.08672 24.08876 24.17101 35.63395 35.66771 49.93801 49.94332 49.96711 66.75225 66.76440 66.81646 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.119188 -0.068674 -0.105550 -0.118990 -0.040216 -0.024087 -0.184630 -0.104435 -0.869171 -0.400346 -0.196712 0.011454 0.508038 0.181594 -0.137024 -0.307124 0.329150 -0.050668 -0.326708 -0.895716 -0.116485 -0.428758 -0.036182 1.131177 0.140229 0.158344 0.170620 0.144677 0.165824 0.164844 0.143599 0.169002 0.210688 0.154190 0.185231 0.129460 0.141963 0.146147 0.144436 -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 F F F O O O N N C C C C C C C C C C C C C C C C -0.119188 -0.068674 -0.105550 -0.118990 -0.040216 -0.024087 -0.184630 -0.104435 -0.728941 -0.071382 0.113788 0.319896 0.508038 0.181594 0.017166 0.072565 0.329150 0.134564 -0.197248 -0.895716 0.025478 -0.282611 0.108254 1.131177 0.00000 -2.37258133e-01 6.10615113e-01 -6.42268772e-01 2.65551499e+02 1.07312761e+01 2.25981404e+02 -1.21024305e+01 4.86802563e+00 1.40630343e+02 -3.8049 -0.6750 -0.0010 -0.0009 -0.0008 1.8252 11.4187 13.9301 22.5077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4140 13.8871 22.5064 37.5247 53.4767 74.2476 85.9909 110.6229 115.0282 161.8946 171.9677 187.1465 216.7047 249.6628 270.2044 273.9503 316.4560 338.8825 352.4050 367.3194 398.2314 412.3657 419.9872 458.5092 484.9453 496.1800 518.5748 552.5704 571.7970 593.0225 593.0556 607.2900 648.5372 649.4472 667.2290 704.0817 733.3464 754.5489 804.8047 834.3763 843.4507 857.4917 867.4286 873.8250 905.3805 910.1992 935.2075 952.6707 972.4144 974.5731 992.8431 1003.9888 1014.4635 1016.2391 1025.0590 1031.4413 1042.8294 1059.2744 1077.9724 1101.9383 1119.1604 1121.5996 1158.3842 1167.0821 1170.0425 1207.1429 1220.4895 1231.4690 1243.5650 1257.0311 1260.4908 1266.6191 1305.7424 1319.2942 1327.5406 1333.6032 1337.2453 1348.7406 1367.1040 1372.9583 1390.0248 1402.6701 1406.8667 1427.9178 1436.4109 1449.8115 1471.1390 1478.1840 1500.5741 1506.2221 1511.6122 1553.0956 1608.8501 1619.9736 1626.5032 1660.5794 2932.8461 2966.6542 2973.7158 3037.6894 3040.6359 3079.9275 3084.1095 3096.3796 3103.0674 3163.8700 3164.8122 3182.6768 3193.5222 3196.7612 3199.5339 11.6417 7.7188 6.5064 3.9345 4.1203 6.3941 4.3727 7.8263 4.1435 5.8185 7.3809 5.6651 4.8719 5.4538 5.5396 3.1144 4.3562 4.3956 3.2836 3.8801 7.0549 3.4233 4.3566 4.9124 4.9999 5.1797 2.7546 6.6124 10.2544 3.7745 4.9798 5.5139 7.1254 3.6859 6.9366 6.1051 3.6808 7.3399 7.1611 3.4647 1.7292 3.3951 1.3247 3.1519 4.2989 1.6079 2.7324 2.3571 1.9792 1.3431 3.3438 1.4150 1.7511 2.9661 1.7893 5.0188 5.4361 2.8608 3.6437 11.3542 4.9345 4.2608 3.3217 2.2794 1.7730 2.8316 1.3494 1.9445 1.2727 1.6073 1.2332 2.3810 1.1768 4.7639 2.6076 2.5920 2.9030 1.4577 1.2055 1.3398 1.6137 1.2365 1.3173 1.7566 2.4080 2.3396 1.0978 2.0873 1.0878 1.2314 1.1092 2.4665 7.2062 6.6326 6.6843 5.5280 1.0816 1.0716 1.0720 1.0599 1.0566 1.1078 1.1020 1.0941 1.0951 1.0913 1.0897 1.0890 1.0924 1.0948 1.0936 0.0009 0.0009 0.0019 0.0033 0.0069 0.0208 0.0191 0.0564 0.0323 0.0899 0.1286 0.1169 0.1348 0.2003 0.2383 0.1377 0.2570 0.2974 0.2403 0.3084 0.6592 0.3430 0.4528 0.6085 0.6928 0.7513 0.4364 1.1896 1.9754 0.7821 1.0319 1.1981 1.7657 0.9160 1.8195 1.7831 1.1663 2.4622 2.7328 1.4212 0.7248 1.4708 0.5873 1.4180 2.0762 0.7848 1.4080 1.2604 1.1027 0.7516 1.9420 0.8403 1.0618 1.8048 1.1077 3.1458 3.4831 1.8913 2.4946 8.1231 3.6415 3.1581 2.6261 1.8293 1.4300 2.4311 1.1843 1.7374 1.1596 1.4964 1.1544 2.2506 1.1821 4.8854 2.7076 2.7161 3.0586 1.5623 1.3275 1.4880 1.8370 1.4334 1.5362 2.1103 2.9273 2.8974 1.3999 2.6871 1.4431 1.6460 1.4933 3.5053 10.9898 10.2553 10.4188 8.9812 5.4815 5.5567 5.5854 5.7625 5.7557 6.1915 6.1758 6.1803 6.2129 6.4362 6.4307 6.4993 6.5638 6.5917 6.5960 0.3683 0.9060 0.9534 0.5485 0.4305 0.9525 1.5693 1.0927 2.3273 0.1012 2.6495 0.5545 1.6849 0.8785 1.3194 3.7169 1.1984 9.4139 11.0615 3.7195 0.6292 1.5405 2.9246 4.1677 3.8033 1.5205 0.2704 1.2372 0.4011 8.8886 6.4341 8.1961 2.7644 2.8620 3.1812 0.8190 6.7790 1.3329 9.0850 5.2566 47.3190 9.3120 9.3991 14.9288 29.9270 16.8161 32.7556 7.4605 7.8152 3.0515 64.8736 1.7883 10.2044 38.4380 0.0984 194.7069 80.4301 1.5570 125.3170 258.9624 130.6125 243.9968 52.0414 40.6179 47.6876 29.1987 9.8788 0.2869 3.7350 17.6055 15.5666 4.9159 35.2253 543.8134 8.7662 36.0739 68.2232 4.8711 1.8061 2.3715 124.5351 4.0173 25.4791 134.5742 1.8360 47.0255 8.0912 218.9210 6.4529 12.8537 4.3909 0.2542 243.0573 20.5269 139.2853 14.1458 28.4037 22.6984 83.2123 22.8156 18.1730 11.4019 26.1640 29.6529 29.5344 21.3184 7.8324 4.2485 1.9639 2.5764 2.5416 -0.13 0.27 -0.16 0.12 -0.34 -0.07 -0.06 0.03 0.45 -0.00 -0.02 -0.02 0.05 0.02 -0.10 -0.02 -0.02 -0.08 0.02 0.01 0.07 0.05 0.03 0.18 0.00 -0.01 -0.04 0.04 0.01 -0.15 -0.01 -0.03 -0.09 0.04 0.01 -0.17 0.01 -0.00 0.03 0.00 -0.01 0.01 0.04 0.02 0.12 -0.00 -0.01 -0.10 -0.01 -0.00 -0.06 -0.04 -0.02 -0.01 -0.00 0.03 -0.08 -0.03 0.02 0.02 -0.04 -0.02 0.04 -0.01 0.04 -0.04 0.04 0.02 0.15 -0.03 0.00 0.06 -0.04 -0.05 -0.07 0.03 -0.01 -0.20 0.08 0.04 -0.13 -0.06 -0.07 -0.11 -0.01 -0.03 -0.06 0.09 0.04 -0.21 0.00 -0.03 -0.20 0.01 0.02 -0.13 -0.01 -0.05 -0.12 0.04 0.02 0.14 -0.05 -0.05 0.00 0.01 0.05 -0.12 -0.06 -0.04 0.08 -0.00 0.07 -0.05 0.05 0.03 0.20 0.05 -0.07 0.22 -0.20 0.13 0.16 -0.05 -0.00 -0.06 0.01 0.00 0.08 0.10 -0.01 -0.07 -0.03 -0.03 -0.17 0.02 -0.00 -0.00 0.08 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 325.17800959999977 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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 Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 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2.804748 4.008075 5.021449 4.712440 6.319605 6.517543 5.919161 7.662600 7.754388 6.620838 8.224722 6.611841 8.741480 2.395931 2.471148 3.068607 0.000000 11.021002 10.852413 9.623687 2.026305 3.767139 5.991136 6.794730 5.951754 3.259903 2.186912 1.090109 3.452013 4.403457 5.691219 4.641857 7.400756 7.747502 7.090330 9.004659 9.092300 7.845978 9.618422 6.830100 10.078214 3.570139 2.584788 2.465056 1.776376 0.000000 7.612372 6.929783 5.971754 3.772405 2.027732 4.566126 6.107993 6.476817 3.269769 2.185590 3.452026 1.090587 4.393174 4.929609 5.352098 5.475608 5.133312 3.937919 6.319257 5.652450 4.278560 6.543414 6.721304 6.434996 3.560385 2.585858 2.462567 3.833471 4.313771 0.000000 7.222780 7.058823 5.808952 3.249407 2.076363 3.922115 5.793777 6.347813 2.645097 2.176043 2.804786 1.101118 3.994024 4.486286 5.152112 4.948379 4.640329 3.665160 5.755460 5.351582 4.120900 6.063706 6.534755 6.251482 2.380606 2.477702 3.069266 2.675953 3.834715 1.777144 0.000000 6.761100 6.972071 7.029396 6.109604 5.043468 2.076978 2.963008 5.250138 4.794858 7.197740 6.974027 5.993716 4.177489 2.872911 5.178165 1.093298 2.165760 3.396996 2.679390 4.818961 4.558050 4.055359 4.267861 6.300699 4.426641 7.951799 7.735505 6.780780 7.943705 6.409617 5.677595 0.000000 6.968548 6.619226 6.976594 5.972651 4.513471 2.073173 2.462085 4.726603 4.627901 6.895498 6.922167 5.623312 3.864620 2.545636 4.749741 1.093372 2.156064 3.032389 3.045493 4.779026 4.273490 4.285097 3.713484 6.241474 4.637794 7.740415 7.215204 6.991999 7.883366 5.823979 5.594035 1.764644 0.000000 11.305958 10.912085 10.397982 2.432507 3.636516 4.469964 3.804976 2.078337 2.780644 4.571648 3.795386 4.710647 2.139729 3.357214 1.083408 5.735922 6.748584 6.620576 8.077200 9.016901 7.851725 9.119097 3.240808 10.344696 3.648390 5.610427 4.435045 4.452856 4.008230 5.440849 5.307449 6.183098 5.774000 0.000000 5.718416 5.211155 4.827613 4.736339 2.605414 2.426056 4.350497 5.790436 3.437295 4.563537 5.099854 3.060607 3.797576 3.371165 5.064556 2.720873 2.149065 1.083567 3.392369 3.397413 2.152135 3.874699 5.420778 4.656555 3.356562 5.170135 5.019361 5.143383 6.161514 3.018374 2.919438 3.710177 3.133949 5.716957 0.000000 4.799635 5.274742 5.683161 7.987286 6.482024 3.990764 5.264080 7.594275 6.607999 8.502602 8.582146 7.100131 6.317953 5.090769 7.449564 2.717350 2.153492 3.397940 1.084894 3.388484 3.868086 2.144543 6.584083 4.652851 6.119100 9.065131 9.109836 8.285951 9.636448 7.250598 6.601908 2.467395 3.166088 8.419466 4.290054 0.000000 3.955301 3.237100 2.510458 6.672319 4.543069 4.758940 6.769754 8.260905 5.556854 5.689358 6.592018 4.249495 6.209949 5.835895 7.482199 4.672612 3.400830 2.149512 3.866289 2.150077 1.083076 3.396998 7.880968 2.702718 5.310480 5.871949 6.197608 6.497408 7.626205 3.755432 3.857558 5.502205 5.099253 8.032005 2.483589 4.951076 0.000000 2.467848 3.352919 3.924692 9.264169 7.472456 5.713705 7.383809 9.605137 7.917147 9.155534 9.542807 7.687578 7.998985 6.966972 9.258787 4.666901 3.403533 3.873777 2.152441 2.150156 3.398233 1.082595 8.715189 2.713657 7.371872 9.483290 9.807129 9.186811 10.630668 7.587610 7.067815 4.749418 5.114382 10.129517 4.957202 2.472572 4.289609 0.000000 11.082902 10.681715 10.880492 5.918349 5.816874 4.371573 2.062430 2.060498 5.261415 7.841305 7.323557 7.236262 3.760421 3.231969 3.245310 4.679780 6.122282 6.721542 7.092593 8.839607 8.089119 8.402413 1.085814 10.310103 5.741775 8.906426 7.835875 7.684556 7.864470 7.726837 7.589807 4.747727 4.162377 4.127101 6.281221 6.978852 8.695679 9.204705 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9803,.0783,-.7563;5.596,.2364,1.3768;4.967,1.8327,.0443;-3.8845,1.8086,-.5401;-1.9102,1.4,.6515;-1.0758,-1.2308,-.5204;-2.6704,-2.7428,.2067;-4.8917,-1.9934,.6552;-2.7663,.9652,-.3957;-2.5432,3.6978,.1958;-3.4954,3.1482,-.8657;-1.3935,2.7104,.3893;-3.2274,-.4273,-.0706;-2.3258,-1.5059,-.1187;-4.5143,-.7442,.3247;-.0428,-2.2167,-.3552;1.2746,-1.4888,-.2694;1.3472,-.2142,.3029;2.4432,-2.1029,-.7234;3.7364,-.1944,-.0294;2.5731,.4303,.4221;3.6737,-1.4641,-.6003;-3.9448,-2.9193,.5845;5.0638,.486,.1514;-2.1869,.9675,-1.3355;-2.1611,4.6777,-.107;-3.0815,3.8142,1.1402;-3.0147,3.1549,-1.856;-4.4187,3.7242,-.9286;-.7712,2.9684,1.2469;-.7537,2.678,-.5063;-.066,-2.9154,-1.1957;-.2337,-2.7894,.5564;-5.2684,.0317,.3789;.4377,.2707,.6375;2.3956,-3.0847,-1.1825;2.6281,1.4202,.8581;4.5765,-1.9412,-.9601;-4.2248,-3.9326,.8562; 0.3982768 0.1114764 0.0908543 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= 618 RedAO= T EigKep= 1.00D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.09D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82070549553 -1253.82070549547 0.000000000061 -1253.82070550 2 1.249229730121e+03 -7.058338791477e+03 2.495735085633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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. PT359.100S 2024-08-23T13:25:21.000 -24.71873 -24.71802 -24.71328 -19.18369 -19.15055 -19.14816 -14.32982 -14.32081 -10.43568 -10.29578 -10.29543 -10.25270 -10.25130 -10.23978 -10.23872 -10.22940 -10.21560 -10.21198 -10.20579 -10.20510 -10.20456 -10.20161 -10.19575 -10.19032 -1.32229 -1.23670 -1.23123 -1.11207 -1.09794 -1.02877 -0.99703 -0.90193 -0.89373 -0.84254 -0.82013 -0.79535 -0.77739 -0.75181 -0.71127 -0.70541 -0.69861 -0.65741 -0.65455 -0.64259 -0.62466 -0.60243 -0.60064 -0.59849 -0.58261 -0.56832 -0.55741 -0.53310 -0.51976 -0.51405 -0.50445 -0.49952 -0.48345 -0.48255 -0.47749 -0.47477 -0.47180 -0.46803 -0.46195 -0.45370 -0.44299 -0.44237 -0.43947 -0.43467 -0.43137 -0.42003 -0.41861 -0.41350 -0.39704 -0.38549 -0.38038 -0.37570 -0.37289 -0.36540 -0.36175 -0.34409 -0.31566 -0.31520 -0.29648 -0.28782 -0.28354 -0.28242 -0.27349 -0.26879 -0.05228 -0.04730 -0.04001 -0.03644 -0.00719 0.00021 0.00738 0.01078 0.01506 0.02232 0.02780 0.03121 0.03391 0.03854 0.04062 0.04451 0.05007 0.05383 0.05547 0.06118 0.06362 0.06531 0.07112 0.07600 0.07802 0.08118 0.08581 0.09104 0.09469 0.09651 0.09779 0.10101 0.10766 0.11150 0.11271 0.11710 0.12167 0.12585 0.13005 0.13111 0.13424 0.13816 0.13902 0.14287 0.14525 0.15102 0.15280 0.15554 0.15783 0.16244 0.16502 0.16548 0.17039 0.17496 0.17767 0.18012 0.18622 0.18818 0.18935 0.19344 0.19425 0.19700 0.19825 0.20221 0.20502 0.20667 0.21148 0.21313 0.21537 0.21793 0.22264 0.22533 0.22858 0.23044 0.23130 0.23160 0.23482 0.23732 0.23833 0.24129 0.24461 0.24513 0.24929 0.25363 0.25486 0.25802 0.25976 0.26150 0.26688 0.26726 0.27441 0.27751 0.28042 0.28235 0.28577 0.29004 0.29309 0.29521 0.30184 0.30516 0.30863 0.31080 0.31456 0.32053 0.32225 0.32581 0.32956 0.33455 0.34084 0.34495 0.34699 0.35303 0.35395 0.35629 0.36225 0.36448 0.37039 0.37450 0.38310 0.38933 0.39579 0.39746 0.40296 0.40813 0.41173 0.41700 0.42233 0.42588 0.43267 0.44080 0.44553 0.44892 0.45507 0.46054 0.46882 0.47046 0.47272 0.48719 0.48961 0.49433 0.50205 0.50416 0.51103 0.51793 0.52916 0.53705 0.54475 0.54673 0.55193 0.55296 0.56875 0.57095 0.57314 0.58438 0.59162 0.59978 0.60281 0.60914 0.61378 0.61734 0.62635 0.62958 0.63585 0.64276 0.64404 0.64963 0.65421 0.66540 0.66898 0.67077 0.67571 0.68200 0.68618 0.68999 0.69652 0.69794 0.70039 0.70442 0.70873 0.72119 0.72488 0.72556 0.73512 0.74213 0.75106 0.75275 0.76005 0.76430 0.77232 0.77634 0.79081 0.79390 0.79885 0.81954 0.83285 0.83594 0.84935 0.86804 0.87558 0.88487 0.89019 0.89201 0.89761 0.90788 0.91735 0.92840 0.93219 0.94436 0.94806 0.96049 0.96677 0.97186 0.98215 0.98938 0.99732 1.00320 1.00688 1.01829 1.02714 1.04202 1.04396 1.05902 1.06151 1.07583 1.07796 1.08955 1.09262 1.09366 1.10139 1.11249 1.12344 1.12770 1.14447 1.15280 1.15691 1.16419 1.17381 1.19114 1.21924 1.24096 1.25441 1.26703 1.27638 1.30221 1.30738 1.32943 1.33144 1.34147 1.35820 1.37189 1.38116 1.38174 1.38622 1.39844 1.40102 1.41459 1.41942 1.42937 1.43812 1.44150 1.45251 1.46126 1.47417 1.48011 1.48774 1.49273 1.50168 1.50776 1.51199 1.51543 1.52075 1.52712 1.53028 1.53416 1.54892 1.55332 1.56147 1.56612 1.57055 1.57510 1.57949 1.58822 1.60393 1.60900 1.61151 1.61933 1.62949 1.63208 1.63776 1.64781 1.65845 1.67415 1.67450 1.68097 1.69272 1.70703 1.71163 1.71315 1.71969 1.73531 1.73602 1.73944 1.76254 1.77813 1.77939 1.78722 1.79098 1.79616 1.80246 1.81119 1.81917 1.82681 1.85254 1.85929 1.87255 1.88667 1.89179 1.90530 1.91539 1.91829 1.92589 1.92913 1.94545 1.95452 1.95500 1.96716 1.98142 1.98980 2.00899 2.01692 2.01704 2.04102 2.05169 2.06171 2.07931 2.09011 2.09471 2.11965 2.12448 2.13380 2.14444 2.14922 2.16923 2.17928 2.18630 2.20606 2.22100 2.23038 2.23741 2.26755 2.27564 2.27675 2.28429 2.30507 2.32680 2.33599 2.36185 2.38182 2.38796 2.39951 2.40361 2.41612 2.43557 2.44672 2.47280 2.47496 2.50772 2.52208 2.53644 2.56731 2.57041 2.58367 2.60742 2.61459 2.63442 2.64439 2.65138 2.66385 2.67247 2.67941 2.69852 2.70404 2.70890 2.73062 2.73507 2.73886 2.75329 2.75958 2.76409 2.77497 2.77648 2.78550 2.80514 2.81574 2.82765 2.83802 2.84680 2.85438 2.85692 2.86202 2.86647 2.87399 2.89306 2.90600 2.91208 2.93236 2.93608 2.93804 2.94382 2.94943 2.97820 2.98361 2.99501 2.99855 3.02465 3.03211 3.04169 3.07059 3.09089 3.09388 3.10804 3.12713 3.17665 3.18284 3.21184 3.21974 3.25265 3.25790 3.28005 3.30577 3.34334 3.34864 3.38115 3.40282 3.40746 3.43942 3.45745 3.49544 3.50292 3.59341 3.60336 3.64051 3.66276 3.68904 3.71484 3.74699 3.74730 3.75394 3.75904 3.76470 3.77153 3.77876 3.78561 3.78984 3.79941 3.85677 3.91474 3.91800 3.92444 3.93933 3.94898 3.96168 3.98215 3.99258 4.01564 4.06213 4.08875 4.10557 4.12786 4.14932 4.16784 4.16826 4.18333 4.19411 4.25069 4.30086 4.31160 4.35133 4.41745 4.52457 4.69898 4.83694 4.90616 4.93227 4.93652 5.06273 5.09926 5.16538 5.26371 5.37118 5.44391 5.44692 5.59736 5.75838 5.83578 6.32247 6.34067 6.36547 6.38310 6.38826 6.41366 6.46596 6.72554 6.73980 23.48760 23.61619 23.69918 23.77587 23.84967 23.85322 23.86700 23.90811 23.93763 23.93995 23.94874 23.95366 24.04798 24.08672 24.08876 24.17101 35.63395 35.66771 49.93801 49.94332 49.96711 66.75225 66.76440 66.81646 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.119188 -0.068674 -0.105550 -0.118990 -0.040216 -0.024087 -0.184630 -0.104435 -0.869170 -0.400346 -0.196712 0.011454 0.508038 0.181594 -0.137024 -0.307124 0.329150 -0.050668 -0.326708 -0.895716 -0.116485 -0.428758 -0.036182 1.131177 0.140229 0.158344 0.170620 0.144677 0.165824 0.164844 0.143599 0.169002 0.210688 0.154190 0.185231 0.129460 0.141963 0.146147 0.144436 0.00000 -0.6030 1.5520 -1.6325 2.3318 -171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666 -27.0851 22.6681 4.4171 -17.5713 1.2535 2.0666 47.7175 52.6197 0.2097 6.3925 26.2033 -30.3627 20.2216 10.4153 -6.8343 11.3995 -11349.9339 -2930.6928 -430.5205 -386.9706 45.6381 -98.8995 0.7139 30.0566 7.5025 -2117.1993 -1807.7088 -575.9151 43.1531 0.9654 2.1374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8207055 RMSD=3.907e-10 Dipole=0.3485197,0.6394637,0.5579171 Quadrupole=-11.4288089,7.7649283,3.6638806,20.1192767,-3.8817363,-1.4249285 PG=C01 [X(C16H15F3N2O3)] 0 -5.6484102478 1.6363889217 0.1017146591 0 -5.122971955 1.3201365284 -1.983194174 0 -4.1847644373 2.928742674 -0.8644999465 0 4.3312884058 0.8937588721 0.5586736471 0 2.3844997849 0.7655747926 -0.7367753722 0 0.8533817245 -1.3411279902 0.7492492751 0 2.0526879441 -3.2940069314 0.424622724 0 4.4118946675 -3.1880319989 0.0779610638 0 3.0462156051 0.3300639169 0.4426345986 0 3.5500360907 2.8887553727 -0.5898340774 0 4.2749492087 2.3232728841 0.6308918352 0 2.2009422404 2.186531076 -0.7344229106 0 3.1588449345 -1.1670739745 0.3861619192 0 2.0135721819 -1.9731586579 0.5170187201 0 4.343803561 -1.8467575389 0.1702496038 0 -0.384060122 -2.0648659486 0.6433124597 0 -1.4693876553 -1.0700819477 0.3187451932 0 -1.1880727895 0.0637188982 -0.4511867942 0 -2.7775312788 -1.2974508829 0.7500714099 0 -3.5097029673 0.7119591308 -0.3557572724 0 -2.2041417805 0.9510857759 -0.7867531802 0 -3.7992442667 -0.4150927063 0.4110750423 0 3.2600556603 -3.8335105522 0.2026348406 0 -4.6115061821 1.647042027 -0.7671361786 0 2.4365733736 0.6361823124 1.3107406985 0 3.4111721796 3.969189739 -0.4827786905 0 4.1500610722 2.7051481928 -1.4850477401 0 3.7590414148 2.6187973847 1.5573194606 0 5.3088004989 2.663804022 0.6902949452 0 1.7104055217 2.4306810601 -1.677367988 0 1.5265441251 2.4661120875 0.0898844153 0 -0.5825991832 -2.5897091542 1.5816203219 0 -0.2949421805 -2.8178749583 -0.1444045256 0 5.2707303653 -1.2954773336 0.0669582058 0 -0.1692913742 0.2505359448 -0.7694645875 0 -3.0031770488 -2.1656115465 1.3602975614 0 -1.9848844948 1.8328258386 -1.3762567874 0 -4.8109486649 -0.5916167345 0.7535751838 0 3.2901622574 -4.9158804711 0.1216357919 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6484,1.6364,.1017;-5.123,1.3201,-1.9832;-4.1848,2.9287,-.8645;4.3313,.8938,.5587;2.3845,.7656,-.7368;.8534,-1.3411,.7492;2.0527,-3.294,.4246;4.4119,-3.188,.078;3.0462,.3301,.4426;3.55,2.8888,-.5898;4.2749,2.3233,.6309;2.2009,2.1865,-.7344;3.1588,-1.1671,.3862;2.0136,-1.9732,.517;4.3438,-1.8468,.1703;-.3841,-2.0649,.6433;-1.4694,-1.0701,.3187;-1.1881,.0637,-.4512;-2.7775,-1.2975,.7501;-3.5097,.712,-.3558;-2.2041,.9511,-.7868;-3.7992,-.4151,.4111;3.2601,-3.8335,.2026;-4.6115,1.647,-.7671;2.4366,.6362,1.3107;3.4112,3.9692,-.4828;4.1501,2.7051,-1.485;3.759,2.6188,1.5573;5.3088,2.6638,.6903;1.7104,2.4307,-1.6774;1.5265,2.4661,.0899;-.5826,-2.5897,1.5816;-.2949,-2.8179,-.1444;5.2707,-1.2955,.067;-.1693,.2505,-.7695;-3.0032,-2.1656,1.3603;-1.9849,1.8328,-1.3763;-4.8109,-.5916,.7536;3.2902,-4.9159,.1216; 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 Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2059.5922937436 39 39 39 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 -0.0390235148 0.000000 2.173234 0.000000 2.178533 2.172400 0.000000 10.017719 9.799282 8.870724 0.000000 8.123363 7.630415 6.917430 2.341923 0.000000 7.180404 7.089808 6.798448 4.138463 2.998464 0.000000 9.149863 8.864423 8.904508 4.769421 4.235463 2.314617 0.000000 11.157300 10.746424 10.592720 4.110791 4.517204 4.065058 2.386894 0.000000 8.798820 8.579074 7.794152 1.408059 1.420755 2.774061 3.757833 3.791446 0.000000 9.309032 8.923177 7.739779 2.430933 2.426512 5.192013 6.441873 6.173823 2.804769 0.000000 9.961170 9.806154 8.612174 1.432445 2.805483 5.014875 6.044404 5.540665 2.349066 1.528215 0.000000 7.912908 7.479959 6.430011 2.807443 1.432765 4.057287 5.603719 5.868067 2.355084 1.527769 2.486823 0.000000 9.247057 8.965967 8.501086 2.377271 2.365530 2.340361 2.397688 2.397789 1.502430 4.189911 3.672615 3.663326 0.000000 8.479816 8.247855 8.022257 3.686836 3.034839 1.341430 1.324654 2.724085 2.525217 5.217667 4.856554 4.347900 1.406608 0.000000 10.582124 10.212070 9.829170 2.767934 3.389077 3.574066 2.721846 1.346169 2.548819 4.861366 4.195961 4.655932 1.383009 2.359280 0.000000 6.458018 6.388589 6.454067 5.567328 4.192966 1.437457 2.737947 4.958055 4.188407 6.444853 6.400178 5.162826 3.663923 2.402707 4.756475 0.000000 4.983605 4.935661 4.976338 6.128791 4.397296 2.377826 4.166782 6.255651 4.729316 6.456975 6.679049 5.018567 4.629740 3.603591 5.866725 1.507606 0.000000 4.761681 4.405572 4.166455 5.672048 3.652046 2.753576 4.748041 6.497193 4.335788 5.518127 6.010082 4.008987 4.594747 3.916226 5.885385 2.524923 1.399085 0.000000 4.155686 4.452370 4.737917 7.441327 5.754420 3.631176 5.236714 7.464173 6.054696 7.704400 7.928513 6.255162 5.948949 4.844127 7.165985 2.515756 1.396058 2.412920 0.000000 2.374430 2.370879 2.372479 7.896226 5.906748 4.946990 6.899054 8.840235 6.615387 7.391424 8.010657 5.910095 6.967836 6.203077 8.276550 4.298667 2.791686 2.412320 2.407626 0.000000 3.622430 3.176041 2.800007 6.672729 4.592662 4.118495 6.132605 7.851877 5.428012 6.074858 6.772831 4.575350 5.884213 5.295294 7.184662 3.801809 2.418080 1.390115 2.783258 1.395503 0.000000 2.779154 3.239722 3.599577 8.236531 6.399236 4.755926 6.521767 8.673117 6.885969 8.119677 8.528749 6.639492 6.998650 6.018939 8.271450 3.799891 2.421935 2.791231 1.391895 1.393597 2.417765 0.000000 10.454222 10.080331 10.113960 4.860183 4.775005 3.507540 1.340925 1.326243 4.175965 6.775024 6.254550 6.183907 2.674661 2.261298 2.263348 4.074541 5.478837 5.949935 6.571434 8.173294 7.329987 7.846193 0.000000 1.352843 1.359140 1.354380 9.071868 7.051383 6.410428 8.381273 10.271996 7.863757 8.257364 9.021134 6.833855 8.344322 7.658105 9.658307 5.799907 4.293578 3.785054 3.786215 1.502526 2.506021 2.510050 9.640456 0.000000 8.235843 8.274329 7.336867 2.054725 2.052261 2.594518 4.047093 4.477304 1.104074 3.150566 2.586135 2.577169 2.151338 2.759997 3.332152 3.961956 4.376291 4.070646 5.589291 6.175853 5.102439 6.387488 4.678053 7.417199 0.000000 9.373347 9.060924 7.676359 3.374835 3.373680 6.021599 7.444655 7.248565 3.772641 1.094570 2.166891 2.169298 5.215355 6.185821 5.926339 7.216765 7.060918 6.033801 8.219335 7.650111 6.382249 8.485930 7.834204 8.356829 3.908388 0.000000 9.983491 9.389119 8.360885 2.736927 2.727465 5.677370 6.635938 6.102551 3.251993 1.093229 2.153747 2.152084 4.413393 5.519004 4.847411 6.916734 7.006014 6.044972 8.307111 7.995004 6.628744 8.747722 6.811346 8.854380 3.877253 1.774345 0.000000 9.569956 9.649452 8.310555 2.073769 3.253716 4.977634 6.257467 6.027768 2.643661 2.174127 1.100801 2.804748 4.008075 5.021449 4.712440 6.319605 6.517543 5.919161 7.662600 7.754388 6.620838 8.224722 6.611841 8.741480 2.395931 2.471148 3.068607 0.000000 11.021002 10.852413 9.623687 2.026305 3.767139 5.991136 6.794730 5.951754 3.259903 2.186912 1.090109 3.452013 4.403457 5.691219 4.641857 7.400756 7.747502 7.090330 9.004659 9.092300 7.845978 9.618422 6.830100 10.078214 3.570139 2.584788 2.465056 1.776376 0.000000 7.612372 6.929783 5.971754 3.772405 2.027732 4.566126 6.107993 6.476817 3.269769 2.185590 3.452026 1.090587 4.393174 4.929609 5.352098 5.475608 5.133312 3.937919 6.319257 5.652450 4.278560 6.543414 6.721304 6.434996 3.560385 2.585858 2.462567 3.833471 4.313771 0.000000 7.222780 7.058823 5.808952 3.249407 2.076363 3.922115 5.793777 6.347813 2.645097 2.176043 2.804786 1.101118 3.994024 4.486286 5.152112 4.948379 4.640329 3.665160 5.755460 5.351582 4.120900 6.063706 6.534755 6.251482 2.380606 2.477702 3.069266 2.675953 3.834715 1.777144 0.000000 6.761100 6.972071 7.029396 6.109604 5.043468 2.076978 2.963008 5.250138 4.794858 7.197740 6.974027 5.993716 4.177489 2.872911 5.178165 1.093298 2.165760 3.396996 2.679390 4.818961 4.558050 4.055359 4.267861 6.300699 4.426641 7.951799 7.735505 6.780780 7.943705 6.409617 5.677595 0.000000 6.968548 6.619226 6.976594 5.972651 4.513471 2.073173 2.462085 4.726603 4.627901 6.895498 6.922167 5.623312 3.864620 2.545636 4.749741 1.093372 2.156064 3.032389 3.045493 4.779026 4.273490 4.285097 3.713484 6.241474 4.637794 7.740415 7.215204 6.991999 7.883366 5.823979 5.594035 1.764644 0.000000 11.305958 10.912085 10.397982 2.432507 3.636516 4.469964 3.804976 2.078337 2.780644 4.571648 3.795386 4.710647 2.139729 3.357214 1.083408 5.735922 6.748584 6.620576 8.077200 9.016901 7.851725 9.119097 3.240808 10.344696 3.648390 5.610427 4.435045 4.452856 4.008230 5.440849 5.307449 6.183098 5.774000 0.000000 5.718416 5.211155 4.827613 4.736339 2.605414 2.426056 4.350497 5.790436 3.437295 4.563537 5.099854 3.060607 3.797576 3.371165 5.064556 2.720873 2.149065 1.083567 3.392369 3.397413 2.152135 3.874699 5.420778 4.656555 3.356562 5.170135 5.019361 5.143383 6.161514 3.018374 2.919438 3.710177 3.133949 5.716957 0.000000 4.799635 5.274742 5.683161 7.987286 6.482024 3.990764 5.264080 7.594275 6.607999 8.502602 8.582146 7.100131 6.317953 5.090769 7.449564 2.717350 2.153492 3.397940 1.084894 3.388484 3.868086 2.144543 6.584083 4.652851 6.119100 9.065131 9.109836 8.285951 9.636448 7.250598 6.601908 2.467395 3.166088 8.419466 4.290054 0.000000 3.955301 3.237100 2.510458 6.672319 4.543069 4.758940 6.769754 8.260905 5.556854 5.689358 6.592018 4.249495 6.209949 5.835895 7.482199 4.672612 3.400830 2.149512 3.866289 2.150077 1.083076 3.396998 7.880968 2.702718 5.310480 5.871949 6.197608 6.497408 7.626205 3.755432 3.857558 5.502205 5.099253 8.032005 2.483589 4.951076 0.000000 2.467848 3.352919 3.924692 9.264169 7.472456 5.713705 7.383809 9.605137 7.917147 9.155534 9.542807 7.687578 7.998985 6.966972 9.258787 4.666901 3.403533 3.873777 2.152441 2.150156 3.398233 1.082595 8.715189 2.713657 7.371872 9.483290 9.807129 9.186811 10.630668 7.587610 7.067815 4.749418 5.114382 10.129517 4.957202 2.472572 4.289609 0.000000 11.082902 10.681715 10.880492 5.918349 5.816874 4.371573 2.062430 2.060498 5.261415 7.841305 7.323557 7.236262 3.760421 3.231969 3.245310 4.679780 6.122282 6.721542 7.092593 8.839607 8.089119 8.402413 1.085814 10.310103 5.741775 8.906426 7.835875 7.684556 7.864470 7.726837 7.589807 4.747727 4.162377 4.127101 6.281221 6.978852 8.695679 9.204705 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9803,.0783,-.7563;5.596,.2364,1.3768;4.967,1.8327,.0443;-3.8845,1.8086,-.5401;-1.9102,1.4,.6515;-1.0758,-1.2308,-.5204;-2.6704,-2.7428,.2067;-4.8917,-1.9934,.6552;-2.7663,.9652,-.3957;-2.5432,3.6978,.1958;-3.4954,3.1482,-.8657;-1.3935,2.7104,.3893;-3.2274,-.4273,-.0706;-2.3258,-1.5059,-.1187;-4.5143,-.7442,.3247;-.0428,-2.2167,-.3552;1.2746,-1.4888,-.2694;1.3472,-.2142,.3029;2.4432,-2.1029,-.7234;3.7364,-.1944,-.0294;2.5731,.4303,.4221;3.6737,-1.4641,-.6003;-3.9448,-2.9193,.5845;5.0638,.486,.1514;-2.1869,.9675,-1.3355;-2.1611,4.6777,-.107;-3.0815,3.8142,1.1402;-3.0147,3.1549,-1.856;-4.4187,3.7242,-.9286;-.7712,2.9684,1.2469;-.7537,2.678,-.5063;-.066,-2.9154,-1.1957;-.2337,-2.7894,.5564;-5.2684,.0317,.3789;.4377,.2707,.6375;2.3956,-3.0847,-1.1825;2.6281,1.4202,.8581;4.5765,-1.9412,-.9601;-4.2248,-3.9326,.8562; 0.3982768 0.1114764 0.0908543 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= 618 RedAO= T EigKep= 1.00D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.09D-07 NBFU= 616 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= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82070549552 -1253.82070549562 -0.000000000095 -1253.82070550 2 1.249229730121e+03 -7.058338791477e+03 2.495735085633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6673 265.65 0.0014 0.000 87 89 -0.26318 87 90 -0.33942 88 89 0.33779 88 90 0.42229 -1253.64918663 2 Singlet-A 5.0388 246.06 0.0039 0.000 86 92 -0.10451 87 92 -0.42785 88 92 0.54401 3 Singlet-A 5.2145 237.77 0.0020 0.000 85 89 0.37991 85 90 -0.19115 85 91 0.18637 86 89 0.22474 86 90 -0.15520 86 91 -0.27522 87 91 -0.11770 88 91 -0.33395 4 Singlet-A 5.3357 232.37 0.0986 0.000 82 92 -0.15923 87 89 0.45146 87 90 0.24635 87 92 0.10111 88 89 0.35931 88 90 0.16211 5 Singlet-A 5.4567 227.22 0.0196 0.000 86 90 -0.10152 87 90 0.26000 88 89 -0.40140 88 90 0.47217 6 Singlet-A 5.5739 222.44 0.0205 0.000 87 89 -0.44267 87 90 0.46040 88 89 0.26082 88 90 -0.10466 7 Singlet-A 5.6975 217.61 0.0018 0.000 84 89 0.51924 84 90 0.45781 8 Singlet-A 5.7320 216.30 0.0051 0.000 81 89 -0.13966 81 90 -0.17737 83 89 0.13018 83 90 0.13682 85 89 -0.20700 85 90 -0.12570 86 89 0.44154 86 90 0.31198 88 90 0.14206 9 Singlet-A 5.7950 213.95 0.0034 0.000 85 89 0.14192 85 91 0.16828 86 91 -0.27783 87 91 0.39924 88 91 0.44128 10 Singlet-A 5.8496 211.95 0.1331 0.000 85 89 -0.14322 85 90 0.19498 85 91 0.15125 86 89 0.23936 86 90 -0.28148 86 91 0.15374 87 92 0.35688 88 90 -0.10256 88 92 0.28370 PT16132S 2024-08-23T13:59:28.000 -24.71873 -24.71802 -24.71328 -19.18369 -19.15055 -19.14816 -14.32982 -14.32081 -10.43568 -10.29578 -10.29543 -10.25270 -10.25130 -10.23978 -10.23872 -10.22940 -10.21560 -10.21198 -10.20579 -10.20510 -10.20456 -10.20161 -10.19575 -10.19032 -1.32229 -1.23670 -1.23123 -1.11207 -1.09794 -1.02877 -0.99703 -0.90193 -0.89373 -0.84254 -0.82013 -0.79535 -0.77739 -0.75181 -0.71127 -0.70541 -0.69861 -0.65741 -0.65455 -0.64259 -0.62466 -0.60243 -0.60064 -0.59849 -0.58261 -0.56832 -0.55741 -0.53310 -0.51976 -0.51405 -0.50445 -0.49952 -0.48345 -0.48255 -0.47749 -0.47477 -0.47180 -0.46803 -0.46195 -0.45370 -0.44299 -0.44237 -0.43947 -0.43467 -0.43137 -0.42003 -0.41861 -0.41350 -0.39704 -0.38549 -0.38038 -0.37570 -0.37289 -0.36540 -0.36175 -0.34409 -0.31566 -0.31520 -0.29648 -0.28782 -0.28354 -0.28242 -0.27349 -0.26879 -0.05228 -0.04730 -0.04001 -0.03644 -0.00719 0.00021 0.00738 0.01078 0.01506 0.02232 0.02780 0.03121 0.03391 0.03854 0.04062 0.04451 0.05007 0.05383 0.05547 0.06118 0.06362 0.06531 0.07112 0.07600 0.07802 0.08118 0.08581 0.09104 0.09469 0.09651 0.09779 0.10101 0.10766 0.11150 0.11271 0.11710 0.12167 0.12585 0.13005 0.13111 0.13424 0.13816 0.13902 0.14287 0.14525 0.15102 0.15280 0.15554 0.15783 0.16244 0.16502 0.16548 0.17039 0.17496 0.17767 0.18012 0.18622 0.18818 0.18935 0.19344 0.19425 0.19700 0.19825 0.20221 0.20502 0.20667 0.21148 0.21313 0.21537 0.21793 0.22264 0.22533 0.22858 0.23044 0.23130 0.23160 0.23482 0.23732 0.23833 0.24129 0.24461 0.24513 0.24929 0.25363 0.25485 0.25802 0.25976 0.26150 0.26688 0.26726 0.27441 0.27751 0.28042 0.28235 0.28577 0.29004 0.29309 0.29521 0.30184 0.30516 0.30863 0.31080 0.31456 0.32053 0.32225 0.32581 0.32956 0.33455 0.34084 0.34495 0.34699 0.35303 0.35395 0.35629 0.36225 0.36448 0.37039 0.37450 0.38310 0.38933 0.39579 0.39746 0.40296 0.40813 0.41173 0.41700 0.42233 0.42588 0.43267 0.44080 0.44553 0.44892 0.45507 0.46054 0.46882 0.47046 0.47272 0.48719 0.48961 0.49433 0.50205 0.50416 0.51103 0.51793 0.52916 0.53705 0.54475 0.54673 0.55193 0.55296 0.56875 0.57095 0.57314 0.58438 0.59162 0.59978 0.60281 0.60914 0.61378 0.61734 0.62635 0.62958 0.63585 0.64276 0.64404 0.64963 0.65421 0.66540 0.66898 0.67077 0.67571 0.68200 0.68618 0.68999 0.69652 0.69794 0.70039 0.70442 0.70873 0.72119 0.72488 0.72556 0.73512 0.74213 0.75106 0.75275 0.76005 0.76430 0.77232 0.77634 0.79081 0.79390 0.79885 0.81954 0.83285 0.83594 0.84935 0.86804 0.87558 0.88487 0.89019 0.89201 0.89761 0.90788 0.91735 0.92840 0.93219 0.94436 0.94806 0.96049 0.96677 0.97186 0.98215 0.98938 0.99732 1.00320 1.00688 1.01829 1.02714 1.04202 1.04396 1.05902 1.06151 1.07583 1.07796 1.08955 1.09262 1.09366 1.10139 1.11249 1.12344 1.12770 1.14447 1.15280 1.15691 1.16419 1.17381 1.19114 1.21924 1.24096 1.25441 1.26703 1.27638 1.30221 1.30738 1.32943 1.33144 1.34147 1.35820 1.37189 1.38116 1.38174 1.38622 1.39844 1.40102 1.41459 1.41942 1.42937 1.43812 1.44150 1.45251 1.46126 1.47417 1.48011 1.48774 1.49273 1.50168 1.50776 1.51199 1.51543 1.52075 1.52712 1.53028 1.53416 1.54892 1.55332 1.56147 1.56612 1.57055 1.57510 1.57949 1.58822 1.60393 1.60900 1.61151 1.61933 1.62949 1.63208 1.63776 1.64781 1.65845 1.67415 1.67450 1.68097 1.69272 1.70703 1.71163 1.71315 1.71969 1.73531 1.73602 1.73944 1.76254 1.77813 1.77939 1.78722 1.79098 1.79616 1.80246 1.81119 1.81917 1.82681 1.85254 1.85929 1.87255 1.88667 1.89179 1.90530 1.91539 1.91829 1.92589 1.92913 1.94545 1.95452 1.95500 1.96716 1.98142 1.98980 2.00899 2.01692 2.01704 2.04102 2.05169 2.06171 2.07931 2.09011 2.09471 2.11965 2.12448 2.13380 2.14444 2.14922 2.16923 2.17928 2.18630 2.20606 2.22100 2.23038 2.23741 2.26755 2.27564 2.27675 2.28429 2.30507 2.32680 2.33599 2.36185 2.38182 2.38796 2.39951 2.40361 2.41612 2.43557 2.44672 2.47280 2.47496 2.50772 2.52208 2.53644 2.56731 2.57041 2.58367 2.60742 2.61459 2.63442 2.64439 2.65138 2.66385 2.67247 2.67941 2.69852 2.70404 2.70890 2.73062 2.73507 2.73886 2.75329 2.75958 2.76409 2.77497 2.77648 2.78550 2.80514 2.81574 2.82765 2.83802 2.84680 2.85438 2.85692 2.86202 2.86647 2.87399 2.89306 2.90600 2.91208 2.93236 2.93608 2.93804 2.94382 2.94943 2.97820 2.98361 2.99501 2.99855 3.02465 3.03211 3.04169 3.07059 3.09089 3.09388 3.10804 3.12713 3.17665 3.18284 3.21184 3.21974 3.25265 3.25790 3.28005 3.30577 3.34334 3.34864 3.38115 3.40282 3.40746 3.43942 3.45745 3.49544 3.50292 3.59341 3.60336 3.64051 3.66276 3.68904 3.71484 3.74699 3.74730 3.75394 3.75904 3.76470 3.77153 3.77876 3.78561 3.78984 3.79941 3.85677 3.91474 3.91800 3.92444 3.93933 3.94898 3.96168 3.98215 3.99258 4.01564 4.06213 4.08875 4.10557 4.12786 4.14932 4.16784 4.16826 4.18333 4.19411 4.25069 4.30086 4.31160 4.35133 4.41745 4.52457 4.69898 4.83694 4.90616 4.93227 4.93652 5.06273 5.09926 5.16538 5.26371 5.37118 5.44391 5.44692 5.59736 5.75838 5.83578 6.32247 6.34067 6.36547 6.38310 6.38826 6.41366 6.46596 6.72554 6.73980 23.48760 23.61619 23.69918 23.77587 23.84967 23.85322 23.86700 23.90811 23.93763 23.93995 23.94874 23.95366 24.04798 24.08672 24.08876 24.17101 35.63395 35.66771 49.93801 49.94332 49.96711 66.75225 66.76440 66.81646 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.119188 -0.068674 -0.105550 -0.118990 -0.040216 -0.024087 -0.184630 -0.104435 -0.869171 -0.400346 -0.196712 0.011454 0.508038 0.181594 -0.137024 -0.307124 0.329150 -0.050668 -0.326708 -0.895716 -0.116485 -0.428758 -0.036182 1.131177 0.140229 0.158344 0.170620 0.144677 0.165824 0.164844 0.143599 0.169002 0.210688 0.154190 0.185231 0.129460 0.141963 0.146147 0.144436 0.00000 -0.6030 1.5520 -1.6325 2.3318 -171.6068 -121.8536 -140.1046 -17.5713 1.2535 2.0666 -27.0851 22.6681 4.4171 -17.5713 1.2535 2.0666 47.7175 52.6197 0.2097 6.3925 26.2033 -30.3627 20.2216 10.4153 -6.8343 11.3995 -11349.9339 -2930.6928 -430.5205 -386.9706 45.6381 -98.8995 0.7139 30.0566 7.5025 -2117.1993 -1807.7088 -575.9151 43.1531 0.9654 2.1374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum BenzpyrimoxanCONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8207055 RMSD=4.565e-10 PG=C01 [X(C16H15F3N2O3)] 0 -5.6484102478 1.6363889217 0.1017146591 0 -5.122971955 1.3201365284 -1.983194174 0 -4.1847644373 2.928742674 -0.8644999465 0 4.3312884058 0.8937588721 0.5586736471 0 2.3844997849 0.7655747926 -0.7367753722 0 0.8533817245 -1.3411279902 0.7492492751 0 2.0526879441 -3.2940069314 0.424622724 0 4.4118946675 -3.1880319989 0.0779610638 0 3.0462156051 0.3300639169 0.4426345986 0 3.5500360907 2.8887553727 -0.5898340774 0 4.2749492087 2.3232728841 0.6308918352 0 2.2009422404 2.186531076 -0.7344229106 0 3.1588449345 -1.1670739745 0.3861619192 0 2.0135721819 -1.9731586579 0.5170187201 0 4.343803561 -1.8467575389 0.1702496038 0 -0.384060122 -2.0648659486 0.6433124597 0 -1.4693876553 -1.0700819477 0.3187451932 0 -1.1880727895 0.0637188982 -0.4511867942 0 -2.7775312788 -1.2974508829 0.7500714099 0 -3.5097029673 0.7119591308 -0.3557572724 0 -2.2041417805 0.9510857759 -0.7867531802 0 -3.7992442667 -0.4150927063 0.4110750423 0 3.2600556603 -3.8335105522 0.2026348406 0 -4.6115061821 1.647042027 -0.7671361786 0 2.4365733736 0.6361823124 1.3107406985 0 3.4111721796 3.969189739 -0.4827786905 0 4.1500610722 2.7051481928 -1.4850477401 0 3.7590414148 2.6187973847 1.5573194606 0 5.3088004989 2.663804022 0.6902949452 0 1.7104055217 2.4306810601 -1.677367988 0 1.5265441251 2.4661120875 0.0898844153 0 -0.5825991832 -2.5897091542 1.5816203219 0 -0.2949421805 -2.8178749583 -0.1444045256 0 5.2707303653 -1.2954773336 0.0669582058 0 -0.1692913742 0.2505359448 -0.7694645875 0 -3.0031770488 -2.1656115465 1.3602975614 0 -1.9848844948 1.8328258386 -1.3762567874 0 -4.8109486649 -0.5916167345 0.7535751838 0 3.2901622574 -4.9158804711 0.1216357919 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6484,1.6364,.1017;-5.123,1.3201,-1.9832;-4.1848,2.9287,-.8645;4.3313,.8938,.5587;2.3845,.7656,-.7368;.8534,-1.3411,.7492;2.0527,-3.294,.4246;4.4119,-3.188,.078;3.0462,.3301,.4426;3.55,2.8888,-.5898;4.2749,2.3233,.6309;2.2009,2.1865,-.7344;3.1588,-1.1671,.3862;2.0136,-1.9732,.517;4.3438,-1.8468,.1703;-.3841,-2.0649,.6433;-1.4694,-1.0701,.3187;-1.1881,.0637,-.4512;-2.7775,-1.2975,.7501;-3.5097,.712,-.3558;-2.2041,.9511,-.7868;-3.7992,-.4151,.4111;3.2601,-3.8335,.2026;-4.6115,1.647,-.7671;2.4366,.6362,1.3107;3.4112,3.9692,-.4828;4.1501,2.7051,-1.485;3.759,2.6188,1.5573;5.3088,2.6638,.6903;1.7104,2.4307,-1.6774;1.5265,2.4661,.0899;-.5826,-2.5897,1.5816;-.2949,-2.8179,-.1444;5.2707,-1.2955,.067;-.1693,.2505,-.7695;-3.0032,-2.1656,1.3603;-1.9849,1.8328,-1.3763;-4.8109,-.5916,.7536;3.2902,-4.9159,.1216; 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 Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1071 A 1071 1557 1215 88 88 2059.5922937436 39 39 39 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 -0.0390235148 0.000000 2.173234 0.000000 2.178533 2.172400 0.000000 10.017719 9.799282 8.870724 0.000000 8.123363 7.630415 6.917430 2.341923 0.000000 7.180404 7.089808 6.798448 4.138463 2.998464 0.000000 9.149863 8.864423 8.904508 4.769421 4.235463 2.314617 0.000000 11.157300 10.746424 10.592720 4.110791 4.517204 4.065058 2.386894 0.000000 8.798820 8.579074 7.794152 1.408059 1.420755 2.774061 3.757833 3.791446 0.000000 9.309032 8.923177 7.739779 2.430933 2.426512 5.192013 6.441873 6.173823 2.804769 0.000000 9.961170 9.806154 8.612174 1.432445 2.805483 5.014875 6.044404 5.540665 2.349066 1.528215 0.000000 7.912908 7.479959 6.430011 2.807443 1.432765 4.057287 5.603719 5.868067 2.355084 1.527769 2.486823 0.000000 9.247057 8.965967 8.501086 2.377271 2.365530 2.340361 2.397688 2.397789 1.502430 4.189911 3.672615 3.663326 0.000000 8.479816 8.247855 8.022257 3.686836 3.034839 1.341430 1.324654 2.724085 2.525217 5.217667 4.856554 4.347900 1.406608 0.000000 10.582124 10.212070 9.829170 2.767934 3.389077 3.574066 2.721846 1.346169 2.548819 4.861366 4.195961 4.655932 1.383009 2.359280 0.000000 6.458018 6.388589 6.454067 5.567328 4.192966 1.437457 2.737947 4.958055 4.188407 6.444853 6.400178 5.162826 3.663923 2.402707 4.756475 0.000000 4.983605 4.935661 4.976338 6.128791 4.397296 2.377826 4.166782 6.255651 4.729316 6.456975 6.679049 5.018567 4.629740 3.603591 5.866725 1.507606 0.000000 4.761681 4.405572 4.166455 5.672048 3.652046 2.753576 4.748041 6.497193 4.335788 5.518127 6.010082 4.008987 4.594747 3.916226 5.885385 2.524923 1.399085 0.000000 4.155686 4.452370 4.737917 7.441327 5.754420 3.631176 5.236714 7.464173 6.054696 7.704400 7.928513 6.255162 5.948949 4.844127 7.165985 2.515756 1.396058 2.412920 0.000000 2.374430 2.370879 2.372479 7.896226 5.906748 4.946990 6.899054 8.840235 6.615387 7.391424 8.010657 5.910095 6.967836 6.203077 8.276550 4.298667 2.791686 2.412320 2.407626 0.000000 3.622430 3.176041 2.800007 6.672729 4.592662 4.118495 6.132605 7.851877 5.428012 6.074858 6.772831 4.575350 5.884213 5.295294 7.184662 3.801809 2.418080 1.390115 2.783258 1.395503 0.000000 2.779154 3.239722 3.599577 8.236531 6.399236 4.755926 6.521767 8.673117 6.885969 8.119677 8.528749 6.639492 6.998650 6.018939 8.271450 3.799891 2.421935 2.791231 1.391895 1.393597 2.417765 0.000000 10.454222 10.080331 10.113960 4.860183 4.775005 3.507540 1.340925 1.326243 4.175965 6.775024 6.254550 6.183907 2.674661 2.261298 2.263348 4.074541 5.478837 5.949935 6.571434 8.173294 7.329987 7.846193 0.000000 1.352843 1.359140 1.354380 9.071868 7.051383 6.410428 8.381273 10.271996 7.863757 8.257364 9.021134 6.833855 8.344322 7.658105 9.658307 5.799907 4.293578 3.785054 3.786215 1.502526 2.506021 2.510050 9.640456 0.000000 8.235843 8.274329 7.336867 2.054725 2.052261 2.594518 4.047093 4.477304 1.104074 3.150566 2.586135 2.577169 2.151338 2.759997 3.332152 3.961956 4.376291 4.070646 5.589291 6.175853 5.102439 6.387488 4.678053 7.417199 0.000000 9.373347 9.060924 7.676359 3.374835 3.373680 6.021599 7.444655 7.248565 3.772641 1.094570 2.166891 2.169298 5.215355 6.185821 5.926339 7.216765 7.060918 6.033801 8.219335 7.650111 6.382249 8.485930 7.834204 8.356829 3.908388 0.000000 9.983491 9.389119 8.360885 2.736927 2.727465 5.677370 6.635938 6.102551 3.251993 1.093229 2.153747 2.152084 4.413393 5.519004 4.847411 6.916734 7.006014 6.044972 8.307111 7.995004 6.628744 8.747722 6.811346 8.854380 3.877253 1.774345 0.000000 9.569956 9.649452 8.310555 2.073769 3.253716 4.977634 6.257467 6.027768 2.643661 2.174127 1.100801 2.804748 4.008075 5.021449 4.712440 6.319605 6.517543 5.919161 7.662600 7.754388 6.620838 8.224722 6.611841 8.741480 2.395931 2.471148 3.068607 0.000000 11.021002 10.852413 9.623687 2.026305 3.767139 5.991136 6.794730 5.951754 3.259903 2.186912 1.090109 3.452013 4.403457 5.691219 4.641857 7.400756 7.747502 7.090330 9.004659 9.092300 7.845978 9.618422 6.830100 10.078214 3.570139 2.584788 2.465056 1.776376 0.000000 7.612372 6.929783 5.971754 3.772405 2.027732 4.566126 6.107993 6.476817 3.269769 2.185590 3.452026 1.090587 4.393174 4.929609 5.352098 5.475608 5.133312 3.937919 6.319257 5.652450 4.278560 6.543414 6.721304 6.434996 3.560385 2.585858 2.462567 3.833471 4.313771 0.000000 7.222780 7.058823 5.808952 3.249407 2.076363 3.922115 5.793777 6.347813 2.645097 2.176043 2.804786 1.101118 3.994024 4.486286 5.152112 4.948379 4.640329 3.665160 5.755460 5.351582 4.120900 6.063706 6.534755 6.251482 2.380606 2.477702 3.069266 2.675953 3.834715 1.777144 0.000000 6.761100 6.972071 7.029396 6.109604 5.043468 2.076978 2.963008 5.250138 4.794858 7.197740 6.974027 5.993716 4.177489 2.872911 5.178165 1.093298 2.165760 3.396996 2.679390 4.818961 4.558050 4.055359 4.267861 6.300699 4.426641 7.951799 7.735505 6.780780 7.943705 6.409617 5.677595 0.000000 6.968548 6.619226 6.976594 5.972651 4.513471 2.073173 2.462085 4.726603 4.627901 6.895498 6.922167 5.623312 3.864620 2.545636 4.749741 1.093372 2.156064 3.032389 3.045493 4.779026 4.273490 4.285097 3.713484 6.241474 4.637794 7.740415 7.215204 6.991999 7.883366 5.823979 5.594035 1.764644 0.000000 11.305958 10.912085 10.397982 2.432507 3.636516 4.469964 3.804976 2.078337 2.780644 4.571648 3.795386 4.710647 2.139729 3.357214 1.083408 5.735922 6.748584 6.620576 8.077200 9.016901 7.851725 9.119097 3.240808 10.344696 3.648390 5.610427 4.435045 4.452856 4.008230 5.440849 5.307449 6.183098 5.774000 0.000000 5.718416 5.211155 4.827613 4.736339 2.605414 2.426056 4.350497 5.790436 3.437295 4.563537 5.099854 3.060607 3.797576 3.371165 5.064556 2.720873 2.149065 1.083567 3.392369 3.397413 2.152135 3.874699 5.420778 4.656555 3.356562 5.170135 5.019361 5.143383 6.161514 3.018374 2.919438 3.710177 3.133949 5.716957 0.000000 4.799635 5.274742 5.683161 7.987286 6.482024 3.990764 5.264080 7.594275 6.607999 8.502602 8.582146 7.100131 6.317953 5.090769 7.449564 2.717350 2.153492 3.397940 1.084894 3.388484 3.868086 2.144543 6.584083 4.652851 6.119100 9.065131 9.109836 8.285951 9.636448 7.250598 6.601908 2.467395 3.166088 8.419466 4.290054 0.000000 3.955301 3.237100 2.510458 6.672319 4.543069 4.758940 6.769754 8.260905 5.556854 5.689358 6.592018 4.249495 6.209949 5.835895 7.482199 4.672612 3.400830 2.149512 3.866289 2.150077 1.083076 3.396998 7.880968 2.702718 5.310480 5.871949 6.197608 6.497408 7.626205 3.755432 3.857558 5.502205 5.099253 8.032005 2.483589 4.951076 0.000000 2.467848 3.352919 3.924692 9.264169 7.472456 5.713705 7.383809 9.605137 7.917147 9.155534 9.542807 7.687578 7.998985 6.966972 9.258787 4.666901 3.403533 3.873777 2.152441 2.150156 3.398233 1.082595 8.715189 2.713657 7.371872 9.483290 9.807129 9.186811 10.630668 7.587610 7.067815 4.749418 5.114382 10.129517 4.957202 2.472572 4.289609 0.000000 11.082902 10.681715 10.880492 5.918349 5.816874 4.371573 2.062430 2.060498 5.261415 7.841305 7.323557 7.236262 3.760421 3.231969 3.245310 4.679780 6.122282 6.721542 7.092593 8.839607 8.089119 8.402413 1.085814 10.310103 5.741775 8.906426 7.835875 7.684556 7.864470 7.726837 7.589807 4.747727 4.162377 4.127101 6.281221 6.978852 8.695679 9.204705 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9803,.0783,-.7563;5.596,.2364,1.3768;4.967,1.8327,.0443;-3.8845,1.8086,-.5401;-1.9102,1.4,.6515;-1.0758,-1.2308,-.5204;-2.6704,-2.7428,.2067;-4.8917,-1.9934,.6552;-2.7663,.9652,-.3957;-2.5432,3.6978,.1958;-3.4954,3.1482,-.8657;-1.3935,2.7104,.3893;-3.2274,-.4273,-.0706;-2.3258,-1.5059,-.1187;-4.5143,-.7442,.3247;-.0428,-2.2167,-.3552;1.2746,-1.4888,-.2694;1.3472,-.2142,.3029;2.4432,-2.1029,-.7234;3.7364,-.1944,-.0294;2.5731,.4303,.4221;3.6737,-1.4641,-.6003;-3.9448,-2.9193,.5845;5.0638,.486,.1514;-2.1869,.9675,-1.3355;-2.1611,4.6777,-.107;-3.0815,3.8142,1.1402;-3.0147,3.1549,-1.856;-4.4187,3.7242,-.9286;-.7712,2.9684,1.2469;-.7537,2.678,-.5063;-.066,-2.9154,-1.1957;-.2337,-2.7894,.5564;-5.2684,.0317,.3789;.4377,.2707,.6375;2.3956,-3.0847,-1.1825;2.6281,1.4202,.8581;4.5765,-1.9412,-.9601;-4.2248,-3.9326,.8562; 0.3982768 0.1114764 0.0908543 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= 1071 RedAO= T EigKep= 1.11D-06 NBF= 1071 NBsUse= 1067 1.00D-06 EigRej= 9.82D-07 NBFU= 1067 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= 1197 1197 1197 1197 1197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.82463930858 -1253.90629340427 -0.081654095688 -1253.90619086365 0.000102540623 -1253.90696456129 -0.000773697644 -1253.90701277283 -0.000048211533 -1253.90701971191 -0.000006939086 -1253.90702083047 -0.000001118557 -1253.90702088299 -0.000000052518 -1253.90702088607 -0.000000003084 -1253.90702088639 -0.000000000322 -1253.90702088643 -0.000000000034 -1253.90702088657 -0.000000000142 -1253.90702089 12 1.248786813828e+03 -7.058466754461e+03 2.496219649518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546774106 LenY= 7545296666 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. PT12592S 2024-08-23T14:26:02.000 -24.71684 -24.71615 -24.71164 -19.18294 -19.14981 -19.14761 -14.32742 -14.31893 -10.43079 -10.29294 -10.29214 -10.25002 -10.24868 -10.23710 -10.23612 -10.22712 -10.21286 -10.20996 -10.20346 -10.20234 -10.20222 -10.19945 -10.19384 -10.18791 -1.31647 -1.23222 -1.22702 -1.10845 -1.09397 -1.02550 -0.99275 -0.89837 -0.89079 -0.83951 -0.81730 -0.79250 -0.77502 -0.74887 -0.70855 -0.70258 -0.69599 -0.65468 -0.65168 -0.64000 -0.62176 -0.60053 -0.59743 -0.59531 -0.57995 -0.56603 -0.55455 -0.53086 -0.51764 -0.51198 -0.50233 -0.49732 -0.48157 -0.48061 -0.47570 -0.47272 -0.46991 -0.46599 -0.46008 -0.45181 -0.44169 -0.44011 -0.43785 -0.43270 -0.42973 -0.41911 -0.41707 -0.41141 -0.39624 -0.38391 -0.37894 -0.37412 -0.37094 -0.36380 -0.36057 -0.34337 -0.31429 -0.31384 -0.29582 -0.28735 -0.28259 -0.28137 -0.27236 -0.26771 -0.05137 -0.04626 -0.03968 -0.03533 -0.00801 -0.00031 0.00669 0.00958 0.01421 0.02158 0.02679 0.03061 0.03325 0.03756 0.03959 0.04407 0.04838 0.05282 0.05426 0.06049 0.06283 0.06439 0.07038 0.07552 0.07781 0.08047 0.08479 0.09108 0.09414 0.09606 0.09683 0.10102 0.10754 0.11133 0.11207 0.11578 0.12242 0.12354 0.12810 0.12982 0.13309 0.13660 0.13691 0.14057 0.14512 0.14989 0.15051 0.15363 0.15580 0.16063 0.16229 0.16309 0.16841 0.17256 0.17484 0.17881 0.18408 0.18583 0.18599 0.18944 0.19031 0.19345 0.19576 0.19788 0.20223 0.20261 0.20628 0.20849 0.21242 0.21352 0.21637 0.22199 0.22234 0.22406 0.22459 0.22558 0.22980 0.23123 0.23421 0.23468 0.23775 0.23923 0.24246 0.24570 0.24958 0.25076 0.25375 0.25698 0.26139 0.26365 0.26667 0.26948 0.27369 0.27581 0.27921 0.28131 0.28509 0.28728 0.29279 0.29439 0.29897 0.30091 0.30786 0.30918 0.31209 0.31401 0.32360 0.32566 0.32714 0.33034 0.33513 0.33592 0.34056 0.34227 0.34712 0.35250 0.35392 0.35858 0.36025 0.36772 0.36996 0.37391 0.37807 0.37821 0.38382 0.38443 0.39446 0.39806 0.40245 0.40614 0.41010 0.41200 0.41567 0.41574 0.41906 0.42198 0.42383 0.42458 0.42965 0.43478 0.43830 0.44041 0.44392 0.44676 0.45472 0.45571 0.46280 0.46726 0.47414 0.47765 0.48011 0.48340 0.48896 0.49283 0.49758 0.49944 0.50550 0.50676 0.50891 0.51575 0.51937 0.52265 0.53085 0.53396 0.53768 0.54326 0.54950 0.55532 0.55876 0.56140 0.56201 0.56793 0.57000 0.57319 0.57614 0.57707 0.58338 0.58885 0.59317 0.59889 0.60005 0.60419 0.60438 0.61036 0.61208 0.61630 0.62175 0.62800 0.63191 0.63745 0.64192 0.64512 0.64724 0.65396 0.65849 0.66196 0.66766 0.67008 0.67378 0.67941 0.68044 0.68869 0.69055 0.69575 0.69902 0.70586 0.70671 0.71205 0.71497 0.71986 0.72025 0.72971 0.73370 0.73764 0.74581 0.74904 0.75206 0.75548 0.75727 0.76620 0.77131 0.77458 0.77895 0.78316 0.78875 0.79208 0.79955 0.80324 0.80904 0.81356 0.82222 0.82456 0.83186 0.83286 0.84395 0.84560 0.85207 0.85378 0.85667 0.86239 0.86656 0.87103 0.87646 0.88060 0.88164 0.88641 0.89759 0.90198 0.90693 0.90912 0.92104 0.92861 0.92972 0.93753 0.93926 0.94611 0.95906 0.96767 0.97087 0.97157 0.98715 0.99214 1.00020 1.00285 1.00666 1.01415 1.02640 1.03937 1.04033 1.05147 1.05671 1.06197 1.06457 1.07060 1.07429 1.08855 1.09522 1.09965 1.10266 1.10773 1.11334 1.11898 1.12562 1.12906 1.13927 1.14122 1.14902 1.15392 1.15543 1.16246 1.16916 1.17108 1.17404 1.17718 1.18042 1.18422 1.18797 1.19289 1.19438 1.19766 1.21073 1.21326 1.21805 1.22243 1.22907 1.23241 1.23322 1.24078 1.24338 1.25169 1.25882 1.26087 1.26873 1.27124 1.27696 1.28110 1.28463 1.28697 1.29470 1.30167 1.30389 1.30897 1.31287 1.31730 1.31965 1.32430 1.33043 1.33262 1.33504 1.34240 1.34827 1.35226 1.35528 1.36034 1.36836 1.37143 1.37342 1.37638 1.38086 1.38629 1.39050 1.39426 1.40113 1.40357 1.41177 1.41704 1.41911 1.42516 1.42852 1.43205 1.43839 1.44069 1.44512 1.45155 1.45526 1.45638 1.45841 1.46281 1.46802 1.47039 1.47585 1.48482 1.48964 1.49098 1.49437 1.50076 1.50970 1.51316 1.52084 1.52582 1.53176 1.53708 1.54732 1.54982 1.55312 1.56501 1.57326 1.58586 1.59208 1.59537 1.60262 1.60801 1.61592 1.62364 1.63380 1.63838 1.64404 1.65045 1.65518 1.66165 1.67288 1.67574 1.68058 1.68684 1.68905 1.69960 1.70633 1.70693 1.71965 1.72103 1.72915 1.73174 1.74072 1.75201 1.75630 1.76291 1.76475 1.77596 1.78653 1.79638 1.80089 1.80693 1.81677 1.82724 1.83493 1.84440 1.85288 1.86380 1.87627 1.88501 1.89919 1.90226 1.91058 1.92068 1.92197 1.94050 1.94262 1.94844 1.95972 1.96870 1.97568 1.98572 1.98961 1.99351 2.01302 2.02524 2.03035 2.03439 2.04237 2.05187 2.06096 2.06774 2.07329 2.08633 2.09191 2.09815 2.11294 2.11826 2.12711 2.13528 2.14930 2.15696 2.16493 2.17429 2.18489 2.18695 2.18953 2.20514 2.21766 2.22804 2.24270 2.24373 2.25638 2.26967 2.27491 2.27951 2.28598 2.29911 2.30894 2.31938 2.34094 2.34231 2.35744 2.36100 2.37495 2.39923 2.40497 2.41421 2.42322 2.43001 2.44432 2.46337 2.47271 2.48175 2.49534 2.52346 2.52600 2.53520 2.54138 2.54788 2.59650 2.59998 2.60865 2.62672 2.64479 2.65100 2.66859 2.69125 2.70022 2.71337 2.71918 2.73648 2.74782 2.75276 2.76962 2.77942 2.78930 2.79687 2.80348 2.81668 2.82701 2.83444 2.83864 2.84360 2.84937 2.85637 2.86467 2.87131 2.87765 2.88356 2.89066 2.89429 2.90629 2.91217 2.92259 2.92417 2.93089 2.94172 2.94904 2.95230 2.96330 2.97117 2.97549 2.98062 2.98714 2.99738 3.01311 3.01642 3.01806 3.02928 3.03104 3.03917 3.04953 3.05783 3.06837 3.07459 3.07945 3.09186 3.09505 3.10705 3.11321 3.12084 3.13318 3.14008 3.14931 3.15035 3.15851 3.16898 3.17619 3.18235 3.19549 3.20284 3.21161 3.21728 3.23185 3.23779 3.25181 3.25706 3.26105 3.26269 3.27777 3.28242 3.28357 3.29398 3.30375 3.31457 3.31707 3.33454 3.33867 3.34839 3.35073 3.35844 3.36662 3.37827 3.38517 3.39133 3.39694 3.40657 3.41586 3.42908 3.43395 3.44747 3.45355 3.45945 3.46431 3.46940 3.48244 3.48734 3.49712 3.50662 3.52007 3.52523 3.52972 3.54246 3.54597 3.55885 3.57157 3.59031 3.59229 3.60044 3.61961 3.62927 3.63019 3.64653 3.65224 3.66382 3.67325 3.67803 3.68665 3.69494 3.69919 3.71404 3.72165 3.73314 3.74747 3.75733 3.76774 3.79109 3.79539 3.82148 3.83174 3.83563 3.84398 3.86536 3.87376 3.87484 3.89612 3.92139 3.92504 3.93244 3.93721 3.95557 3.96132 3.96413 3.97711 3.99407 3.99425 4.00120 4.02566 4.04244 4.05817 4.09238 4.09497 4.10855 4.11771 4.13114 4.14142 4.14489 4.15175 4.15973 4.17930 4.18634 4.19646 4.21789 4.22952 4.23430 4.23726 4.25046 4.26390 4.28065 4.29274 4.30619 4.31359 4.32149 4.33073 4.35420 4.35696 4.36837 4.37332 4.37730 4.39004 4.39639 4.40610 4.41734 4.42140 4.43165 4.44226 4.44536 4.45341 4.46137 4.47241 4.47613 4.50374 4.51295 4.52412 4.53520 4.54489 4.54785 4.56212 4.57232 4.57978 4.58126 4.59399 4.59899 4.61523 4.62496 4.63221 4.64677 4.65136 4.66380 4.67242 4.67884 4.69392 4.69682 4.70088 4.70564 4.71059 4.72551 4.73162 4.74552 4.74656 4.75493 4.76152 4.76618 4.77917 4.79626 4.80200 4.80972 4.81830 4.82419 4.84304 4.84722 4.85113 4.86975 4.91645 4.92642 4.92815 4.96002 4.96562 4.98986 5.02004 5.04190 5.05119 5.09267 5.14522 5.17134 5.18488 5.19842 5.21466 5.26852 5.28415 5.29600 5.33093 5.36052 5.37145 5.40444 5.41166 5.41971 5.42948 5.44194 5.46089 5.47793 5.50288 5.52172 5.54058 5.57823 5.58345 5.61493 5.63689 5.64292 5.64758 5.66608 5.68349 5.70850 5.74500 5.76000 5.79857 5.80797 5.83886 5.85254 5.86318 5.88465 5.91181 5.92230 5.94654 5.95705 5.96993 5.98367 6.00905 6.02765 6.03925 6.06839 6.16230 6.16863 6.19879 6.23569 6.40236 6.42754 6.43872 6.46267 6.47726 6.48111 6.52146 6.52915 6.53317 6.55948 6.58603 6.59454 6.59490 6.60376 6.61149 6.62180 6.63029 6.63573 6.66891 6.67946 6.72342 6.72625 6.73260 6.73628 6.78345 6.83008 6.83363 6.84772 6.89197 6.89992 6.92193 7.05056 7.08582 7.09850 7.11039 7.12892 7.16481 7.18234 7.20028 7.21201 7.21485 7.22211 7.23170 7.24549 7.27204 7.29029 7.31447 7.32745 7.33967 7.34702 7.35798 7.36674 7.37137 7.37599 7.38075 7.40161 7.40472 7.42947 7.45324 7.45753 7.46991 7.47998 7.49180 7.50420 7.52224 7.52686 7.54911 7.56376 7.56876 7.58557 7.59967 7.62036 7.63726 7.66732 7.68577 7.69600 7.71087 7.74020 7.77217 7.77897 7.84607 7.85706 7.88052 7.88690 7.89186 7.92758 7.95025 7.95895 7.96329 7.99851 8.03559 8.05551 8.08258 8.09705 8.10446 8.11393 8.14913 8.19057 8.20979 8.22314 8.25766 8.30247 8.31239 8.34776 8.37124 8.41103 8.43622 8.44495 8.46278 8.48599 8.52187 8.60288 8.68155 8.70633 8.85841 8.99431 9.09397 9.12802 9.38735 10.38375 10.41266 10.51384 10.56828 10.67553 10.70940 11.02913 11.12476 11.28129 11.67492 14.45588 14.45834 14.49720 14.51172 14.53318 14.55375 14.57971 14.59150 14.59456 14.95566 14.96244 15.05024 15.06593 15.14581 15.20613 19.28873 19.29848 19.31293 19.34863 19.35156 19.35554 19.36914 19.37356 19.40048 19.45209 19.45682 19.46352 19.62332 19.84957 19.85942 24.00803 24.26521 24.40276 24.41263 24.42665 24.43360 24.50553 24.61683 24.93863 25.00825 25.08084 25.22663 25.36035 25.41185 25.56482 25.78251 36.29154 36.37704 50.26518 50.27466 50.29510 66.96257 67.03318 67.05122 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.515502 -0.445835 -0.497364 -0.707015 -0.640490 -0.677406 -0.973897 -0.998008 0.676998 -0.170027 -0.098582 -0.009200 0.443080 0.714192 0.021150 -0.024542 0.512372 -0.264209 -0.382000 0.062163 -0.199442 -0.433796 0.683121 1.537377 0.146391 0.148387 0.164736 0.162213 0.141747 0.146996 0.173277 0.142761 0.199632 0.176131 0.209783 0.135055 0.141338 0.142853 0.155566 -0.00000 -0.5280 1.5338 -1.5760 2.2617 -169.6854 -122.1558 -139.4799 -17.0318 1.2513 2.0152 -25.9117 21.6179 4.2938 -17.0318 1.2513 2.0152 51.3118 51.2883 0.4355 7.8163 26.7903 -29.4174 21.3247 10.3111 -6.2496 10.8096 -11241.3125 -2935.4158 -428.8615 -375.0608 45.5666 -87.5014 0.5373 31.4721 7.7297 -2111.7830 -1795.0638 -576.2992 40.9890 0.4928 2.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9070209 RMSD=1.606e-09 Dipole=0.3193828,0.6357502,0.5344011 Quadrupole=-10.8597813,7.2958776,3.5639037,19.3845436,-3.7059342,-1.3599098 PG=C01 [X(C16H15F3N2O3)] 0 -5.6484102478 1.6363889217 0.1017146591 0 -5.122971955 1.3201365284 -1.983194174 0 -4.1847644373 2.928742674 -0.8644999465 0 4.3312884058 0.8937588721 0.5586736471 0 2.3844997849 0.7655747926 -0.7367753722 0 0.8533817245 -1.3411279902 0.7492492751 0 2.0526879441 -3.2940069314 0.424622724 0 4.4118946675 -3.1880319989 0.0779610638 0 3.0462156051 0.3300639169 0.4426345986 0 3.5500360907 2.8887553727 -0.5898340774 0 4.2749492087 2.3232728841 0.6308918352 0 2.2009422404 2.186531076 -0.7344229106 0 3.1588449345 -1.1670739745 0.3861619192 0 2.0135721819 -1.9731586579 0.5170187201 0 4.343803561 -1.8467575389 0.1702496038 0 -0.384060122 -2.0648659486 0.6433124597 0 -1.4693876553 -1.0700819477 0.3187451932 0 -1.1880727895 0.0637188982 -0.4511867942 0 -2.7775312788 -1.2974508829 0.7500714099 0 -3.5097029673 0.7119591308 -0.3557572724 0 -2.2041417805 0.9510857759 -0.7867531802 0 -3.7992442667 -0.4150927063 0.4110750423 0 3.2600556603 -3.8335105522 0.2026348406 0 -4.6115061821 1.647042027 -0.7671361786 0 2.4365733736 0.6361823124 1.3107406985 0 3.4111721796 3.969189739 -0.4827786905 0 4.1500610722 2.7051481928 -1.4850477401 0 3.7590414148 2.6187973847 1.5573194606 0 5.3088004989 2.663804022 0.6902949452 0 1.7104055217 2.4306810601 -1.677367988 0 1.5265441251 2.4661120875 0.0898844153 0 -0.5825991832 -2.5897091542 1.5816203219 0 -0.2949421805 -2.8178749583 -0.1444045256 0 5.2707303653 -1.2954773336 0.0669582058 0 -0.1692913742 0.2505359448 -0.7694645875 0 -3.0031770488 -2.1656115465 1.3602975614 0 -1.9848844948 1.8328258386 -1.3762567874 0 -4.8109486649 -0.5916167345 0.7535751838 0 3.2901622574 -4.9158804711 0.1216357919