Gaussian 16 GINC-BELVIS9 APULGAR Optimization sedaxane_cis/ CONF3 gas EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H19F2N3O)] C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0648,1.4218,-1.9159;1.3662,-.5477,-2.7979;.5406,-2.3918,1.1476;-.4201,-.7647,-.1326;4.0722,-.3601,.5732;3.8177,.205,-.5954;-1.5877,2.2592,.0503;-1.3953,1.9545,1.496;-2.2291,1.2542,-.8827;-2.9546,2.5084,-.4983;-.8029,2.9929,2.3987;-.0104,1.7735,2.0379;-2.6985,-.0761,-.4004;-1.7806,-1.0756,-.0329;-4.0557,-.3616,-.3433;-2.2457,-2.3212,.3874;-4.5219,-1.5977,.0742;-3.6076,-2.5709,.4379;.6303,-1.4074,.4436;1.9635,-.8082,.1955;2.5485,-.0465,-.842;3.0026,-.9895,1.0798;1.9988,.4437,-2.1302;5.3973,-.2777,1.134;-.7863,2.8482,-.3862;-2.1625,1.3245,1.9341;-1.8256,1.2459,-1.8929;-3.7859,2.419,.191;-3.0866,3.277,-1.2485;-1.1885,3.0792,3.4062;-.5086,3.9384,1.9602;.8226,1.8952,1.3551;.1512,1.0145,2.7922;-4.7585,.4076,-.6379;-1.5523,-3.0923,.6778;-5.5846,-1.7964,.1107;-.229,.1397,-.532;-3.9495,-3.5439,.7658;3.026,-1.5212,2.0168;2.7854,.8632,-2.7601;5.7017,.7627,1.2213;5.3931,-.7302,2.1216;6.1103,-.806,.504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989405/Gau-18366.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989405/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CONF3 #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 sedaxane_cis/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3693 1.3523 1.2136 1.3991 1.3595 1.0069 1.3228 1.3405 1.4412 1.3172 1.4899 1.5139 1.4938 1.0862 1.498 1.4981 1.0851 1.499 1.4908 1.0879 1.0836 1.0821 1.4984 1.0822 1.0831 1.084 1.0822 1.406 1.388 1.3944 1.3855 1.0828 1.3856 1.0769 1.384 1.0817 1.0821 1.4826 1.4138 1.3765 1.4838 1.0776 1.0916 1.0875 1.0863 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 128.0244 114.3568 116.489 112.3937 119.7514 127.8355 105.6205 121.127 120.5727 113.9253 115.1492 115.9181 119.6088 119.6754 114.7812 116.0229 115.9386 121.763 114.8407 120.7483 115.0833 114.2352 117.0419 118.9934 117.7319 118.3954 113.9548 118.3897 117.944 118.526 117.984 113.8358 117.9691 118.3529 117.8265 118.8088 113.7686 120.8852 120.31 118.7793 117.276 122.9797 119.7357 121.6638 118.517 119.819 119.991 120.4079 119.6008 118.9631 120.3126 120.7239 120.8656 118.9212 120.2131 124.9067 119.428 115.6466 135.4485 121.2062 103.3019 111.3546 117.1592 131.4338 107.3189 122.8851 129.796 106.3715 110.6563 107.8985 111.0857 109.5067 111.1584 110.0727 109.052 110.4473 109.0602 109.116 109.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 162.8356 -18.2418 -4.4631 174.4596 0.7357 -177.6776 167.8037 -10.6095 0.9593 179.4802 -1.0781 178.9442 -179.4522 0.5702 56.1452 175.7503 -64.4084 -125.5864 -5.9813 113.86 -0.4678 -178.1387 -177.7572 111.9857 -32.8559 -106.7885 -177.0456 38.1127 38.0446 -32.2125 -177.0541 0.1907 -144.7565 143.9829 -0.9644 -2.2884 141.2288 -146.4611 -2.9439 142.4133 -1.3597 -2.0704 -145.8433 1.455 -142.1654 145.9075 2.2871 3.9805 -139.692 147.6702 3.9977 -71.1303 110.7307 -142.0155 39.8454 74.0102 -104.1288 -143.9664 0.1685 0.0969 144.2318 0.3438 -178.6154 178.5108 -0.4484 178.6605 -1.148 0.4826 -179.3259 -178.7086 1.5229 0.1886 -179.5799 -0.2463 179.9742 179.5598 -0.2197 0.0524 179.9422 179.8228 -0.2874 -0.0274 -179.9157 179.7512 -0.1372 152.7446 -24.4158 -28.7495 154.0901 -177.6589 -0.4233 -0.1544 177.0813 178.663 -1.3615 0.7096 -179.3148 -113.3924 128.6894 6.482 69.5013 -48.4169 -170.6243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2143.4909661857 43 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= 642 RedAO= T EigKep= 1.06D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 5.79D-07 NBFU= 639 Berny optimization. local minimum Step number 24 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00194 0.00310 0.00543 0.01032 0.01210 0.01622 0.01675 0.01718 0.01827 0.01919 0.01969 0.02018 0.02073 0.02142 0.02218 0.02238 0.02262 0.02286 0.02290 0.02293 0.02398 0.02432 0.02701 0.02998 0.03151 0.03153 0.03255 0.03617 0.03680 0.03913 0.03985 0.04152 0.04762 0.04915 0.05344 0.07578 0.07713 0.07842 0.09924 0.10081 0.10385 0.10411 0.10567 0.10877 0.11242 0.15277 0.15515 0.15768 0.15919 0.15934 0.15995 0.15997 0.16001 0.16006 0.16039 0.16047 0.16103 0.16232 0.16455 0.17283 0.18582 0.21978 0.22579 0.23333 0.23469 0.24017 0.24103 0.24365 0.24792 0.24881 0.25021 0.25087 0.26138 0.26498 0.26690 0.28733 0.29450 0.31297 0.32014 0.32515 0.32951 0.33493 0.34351 0.34583 0.34896 0.35015 0.35051 0.35120 0.35271 0.35322 0.35382 0.35517 0.35590 0.35622 0.35689 0.35716 0.35734 0.35738 0.35757 0.35828 0.36138 0.36415 0.37176 0.39841 0.42419 0.43379 0.43665 0.45156 0.46510 0.46617 0.47720 0.48022 0.48228 0.49357 0.50084 0.52055 0.53059 0.55126 0.58294 0.62583 0.76529 0.97671 -2.11805893e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63001 2.59179 2.31376 2.66803 2.58739 1.90736 2.53953 2.55351 2.74927 2.51722 2.82714 2.88532 2.84827 2.05221 2.85345 2.85348 2.05094 2.85527 2.83049 2.05594 2.04915 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67129 2.63609 2.64668 2.63248 2.04859 2.63062 2.03794 2.63011 2.04831 2.04889 2.81558 2.68696 2.61691 2.81054 2.03620 2.05989 2.06133 2.05790 2.06056 2.23174 1.99843 2.03152 1.95826 2.08957 2.23535 1.83605 2.10927 2.10428 1.99026 2.00505 2.03007 2.09312 2.09081 1.99853 2.02741 2.02054 2.11968 1.99659 2.11734 2.01086 1.99404 2.03688 2.07683 2.04770 2.06517 1.99749 2.06594 2.05101 2.06733 2.05451 1.99543 2.05044 2.06343 2.05419 2.07301 1.99400 2.10428 2.11083 2.06798 2.05036 2.13643 2.09626 2.12262 2.06808 2.09249 2.09298 2.08555 2.10458 2.08089 2.09751 2.10479 2.10561 2.07857 2.09901 2.17573 2.08594 2.02136 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-0.00001 0.00003 0.00004 0.00002 -0.00000 -0.00002 0.00020 0.00020 0.00019 0.00024 0.00024 0.00023 -0.00002 -0.00001 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 -0.00019 -0.00016 -0.00017 -0.00018 -0.00003 -0.00001 -0.00003 -0.00000 0.00003 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00013 -0.00012 -0.00015 -0.00014 -0.00016 -0.00015 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00003 -0.00007 0.00001 -0.00000 0.00005 0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 2.63002 2.59177 2.31376 2.66803 2.58738 1.90736 2.53951 2.55352 2.74926 2.51722 2.82714 2.88533 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83048 2.05595 2.04915 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67129 2.63610 2.64668 2.63249 2.04859 2.63063 2.03794 2.63011 2.04831 2.04889 2.81560 2.68698 2.61691 2.81055 2.03620 2.05990 2.06134 2.05790 2.06056 2.23173 1.99843 2.03152 1.95827 2.08957 2.23535 1.83605 2.10927 2.10428 1.99027 2.00505 2.03007 2.09314 2.09082 1.99853 2.02739 2.02054 2.11968 1.99658 2.11737 2.01084 1.99404 2.03689 2.07682 2.04772 2.06515 1.99750 2.06593 2.05102 2.06733 2.05451 1.99544 2.05043 2.06344 2.05417 2.07302 1.99401 2.10427 2.11085 2.06798 2.05036 2.13642 2.09627 2.12262 2.06808 2.09249 2.09298 2.08556 2.10457 2.08089 2.09751 2.10479 2.10560 2.07857 2.09901 2.17573 2.08594 2.02135 2.36194 2.11481 1.80602 1.94729 2.03967 2.29576 1.87709 2.14942 2.25666 1.84212 1.93019 1.88197 1.94833 1.90312 1.95362 1.91737 1.89675 1.91289 1.91335 1.90996 1.91346 2.80428 -0.35499 -0.10587 3.01804 0.02897 -3.09345 2.93538 -0.18705 0.00852 -3.13211 -0.01120 3.12602 3.12933 -0.01663 1.09497 -3.09493 -1.00416 -2.04550 0.04780 2.13856 -0.00258 -3.11532 -3.12940 1.92317 -0.59449 -1.89398 -3.12460 0.64092 0.65071 -0.57990 -3.09757 -0.01018 -2.51834 2.48788 -0.02028 -0.03967 2.47261 -2.57147 -0.05919 2.48657 -0.02705 -0.03876 -2.55238 0.03100 -2.47482 2.54117 0.03535 0.06310 -2.44796 2.59155 0.08050 -1.24168 1.91456 -2.48199 0.67426 1.26733 -1.85962 -2.52227 0.00549 -0.00057 2.52720 -0.01083 -3.13517 3.11647 -0.00787 3.13549 -0.00672 0.00824 -3.13396 -3.12105 0.03373 0.00241 -3.12599 -0.00303 3.13949 3.13919 -0.00148 0.00296 -3.13964 3.13122 -0.01138 -0.00270 3.13991 3.13796 -0.00261 2.78424 -0.32100 -0.37547 2.80248 -3.11346 -0.00626 -0.00386 3.10335 3.12403 -0.01284 0.00871 -3.12815 -2.07091 2.16689 0.02799 1.10653 -0.93886 -3.07776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000826 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.855125e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3917 1.3715 1.2244 1.4119 1.3692 1.0093 1.3439 1.3513 1.4549 1.3321 1.4961 1.5268 1.5072 1.086 1.51 1.51 1.0853 1.5109 1.4978 1.088 1.0844 1.0835 1.5117 1.0838 1.0846 1.0845 1.0836 1.4136 1.395 1.4006 1.393 1.0841 1.3921 1.0784 1.3918 1.0839 1.0842 1.4899 1.4219 1.3848 1.4873 1.0775 1.09 1.0908 1.089 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 127.8695 114.5017 116.3974 112.2 119.7237 128.0764 105.1978 120.8525 120.5663 114.0335 114.8807 116.3145 119.9268 119.7945 114.5076 116.1622 115.7684 121.4487 114.3962 121.3148 115.2137 114.2503 116.7049 118.9934 117.3247 118.3255 114.448 118.3697 117.5144 118.4495 117.715 114.3299 117.4818 118.2257 117.6963 118.7745 114.248 120.5666 120.9414 118.4868 117.477 122.4082 120.1071 121.6169 118.4921 119.891 119.9189 119.4933 120.5835 119.2259 120.1783 120.5958 120.6425 119.093 120.2644 124.6603 119.5154 115.8153 135.3295 121.1696 103.4774 111.5717 116.8645 131.5374 107.5495 123.1527 129.2972 105.5453 110.5921 107.829 111.6306 109.0398 111.9356 109.8559 108.675 109.6005 109.6276 109.4332 109.6338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 160.6841 -20.3284 -6.0575 172.93 1.6511 -177.2522 168.1783 -10.7251 0.4886 -179.4585 -0.644 179.107 179.2977 -0.9513 62.7258 -177.3374 -57.5452 -117.212 2.7247 122.517 -0.1465 -178.4942 -179.292 110.1997 -34.0515 -108.5073 -179.0157 36.7331 37.2923 -33.2161 -177.4673 -0.5815 -144.2901 142.5468 -1.1618 -2.2747 141.6687 -147.3355 -3.3921 142.4703 -1.5497 -2.2209 -146.2409 1.7742 -141.7983 145.5961 2.0236 3.6158 -140.2572 148.4847 4.6117 -71.1352 109.7035 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0473868000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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4.935705 5.679951 2.549628 3.123178 1.820879 0.000000 5.934562 6.562018 6.271095 4.548899 9.027084 8.626158 3.760531 4.271165 2.702694 2.809880 5.641781 5.607257 2.136327 3.392330 1.084065 3.865574 2.149642 3.386549 5.815476 6.923322 7.341011 8.146730 6.886820 10.434973 4.702004 3.742476 3.345179 2.403981 3.433314 6.040611 6.149800 6.096485 5.981343 0.000000 5.746920 5.319910 2.247518 2.700325 6.255916 6.447056 5.383539 5.097661 4.674434 5.917329 6.335095 5.198604 3.412436 2.147514 3.859904 1.078433 3.397405 2.151398 2.756811 4.213685 5.337866 5.018972 5.770273 7.523964 6.056856 4.647530 5.049070 5.998188 6.853705 6.736180 7.181123 5.451028 4.820926 4.943951 0.000000 7.569790 7.707531 6.251306 5.294836 9.833890 9.687857 5.713179 5.774714 4.669467 5.123682 7.140809 6.843706 3.411744 3.883955 2.152567 3.402678 1.083918 2.155839 6.258509 7.646777 8.400929 8.729333 8.228459 11.209650 6.717156 4.948145 5.281775 4.617944 5.877176 7.338487 7.895153 7.443240 6.839877 2.478174 4.296345 0.000000 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4.525160 7.375331 0.000000 2.013486 2.011142 5.631958 4.418479 3.813267 2.502874 5.183453 5.902133 5.230106 6.191720 6.423245 5.480626 5.974254 5.639477 7.308995 6.761636 8.207381 7.959556 4.503494 3.514762 2.147425 4.300758 1.090049 4.877246 4.470154 6.716290 4.561902 7.187452 6.299332 7.465768 6.246824 4.506963 6.066256 7.780016 6.845245 9.236104 3.707486 8.842684 5.376398 0.000000 5.749418 6.126915 6.013149 6.491700 2.093920 2.743282 7.621161 7.294722 8.307060 9.096011 7.037676 5.939434 8.664841 7.847480 10.011159 8.574020 10.593548 9.933476 5.566213 4.188803 3.903563 3.201679 5.074860 1.090810 7.080019 8.023817 8.230697 9.783975 9.566578 7.652917 7.045482 5.087318 5.880075 10.712155 8.197090 11.663912 6.286216 10.576045 3.566981 5.026689 0.000000 6.387406 6.381275 5.222039 6.308027 2.077762 3.306337 8.063767 7.575412 8.573998 9.522978 7.496560 6.208489 8.623105 7.581631 9.892192 8.033198 10.247230 9.389944 5.124923 3.960145 4.196246 2.637547 5.600681 1.088992 7.735330 8.104522 8.580849 10.108765 10.144181 8.008596 7.751582 5.537113 5.865977 10.722636 7.460689 11.297871 6.382471 9.877294 2.521096 5.805964 1.781517 0.000000 6.057700 5.778039 5.937331 6.615003 2.090429 2.704704 8.344858 8.167250 8.739962 9.749938 8.196813 6.930288 8.951665 7.986516 10.286718 8.575165 10.754274 9.966283 5.583873 4.202969 3.887528 3.225663 5.032417 1.090401 7.853851 8.817121 8.525201 10.484715 10.224921 8.881507 8.289385 6.064231 6.826780 11.068394 8.067607 11.830448 6.523789 10.526147 3.605120 4.947508 1.780534 1.781251 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.944,1.4998,1.7395;-1.4121,-.3401,2.8515;-.5869,-2.3858,-1.1701;.3835,-.817,.2002;-4.1425,-.3642,-.5461;-3.8534,.2918,.5906;1.6327,2.194,.0082;1.4832,1.8849,-1.448;2.2395,1.1726,.9672;2.9962,2.4295,.6058;.8949,2.9166,-2.3805;.1072,1.674,-2.0329;2.6931,-.1731,.4911;1.7512,-1.154,.105;4.0494,-.4943,.4344;2.1858,-2.4119,-.3315;4.4865,-1.7439,.0008;3.5474,-2.697,-.3822;-.6754,-1.416,-.4279;-2.0091,-.7986,-.1828;-2.5659,.0399,.8215;-3.0751,-1.0332,-1.035;-1.9778,.6237,2.0565;-5.4861,-.2915,-1.0992;.8179,2.7811,.4216;2.2712,1.2622,-1.8592;1.7947,1.1688,1.96;3.845,2.3252,-.0609;3.1124,3.1954,1.3634;1.308,3.0035,-3.3787;.5711,3.8567,-1.9475;-.7419,1.7853,-1.3674;-.0167,.9067,-2.7878;4.7714,.2554,.7373;1.4593,-3.1478,-.6375;5.5464,-1.9679,-.0358;.2017,.0768,.6324;3.869,-3.6745,-.7239;-3.1136,-1.6296,-1.9316;-2.7166,1.1755,2.6378;-5.7205,.7391,-1.3689;-5.5325,-.9214,-1.9863;-6.2055,-.6457,-.3603; 0.3678632 0.1713007 0.1568456 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 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= 642 RedAO= T EigKep= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 -1.31530788e+00 9.45220804e-01 -4.88606741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011665644 0.010072513 0.002388171 -0.007035875 -0.009901752 -0.008333243 -0.002453320 -0.014082679 0.010048645 0.000135216 0.003752901 -0.003856427 0.008241822 -0.002166958 0.009083590 0.011139534 0.010475659 -0.012983033 0.007052581 0.003776972 0.001757703 -0.005745915 -0.002746911 -0.001883245 0.000724760 -0.004196252 -0.006018377 -0.008257151 0.006511821 -0.001306798 -0.000928140 0.008451778 0.005478480 0.008622611 -0.005635398 0.001270129 -0.000470812 0.002135895 -0.001927567 -0.002339537 -0.000766711 0.000221325 -0.004047251 0.003610589 -0.001377263 0.002526236 -0.005198485 0.001584376 -0.005036043 -0.000736643 0.000114642 -0.001607308 -0.005110235 0.001852498 0.005484380 0.007019788 -0.004727578 -0.004362595 -0.000711657 -0.000313497 -0.010190555 -0.000418347 -0.005494650 -0.002857215 -0.006285071 0.010152813 0.013660560 0.001506945 0.002846606 0.007330992 0.000043538 0.004240692 0.000945797 -0.000236583 -0.000014040 -0.000235283 -0.000356458 -0.000467203 0.000660701 -0.000335787 -0.000141052 -0.000262668 -0.000532223 0.000560646 -0.000022681 0.000850969 -0.000808862 -0.000417884 -0.000007265 0.001256025 0.000231663 0.000813530 -0.000928466 0.000168193 -0.000053857 -0.000922903 0.000104719 -0.000819551 0.000849270 -0.000561396 0.000722198 -0.000229324 0.002112989 0.000476094 0.000163251 -0.001562012 -0.000288699 0.000079268 0.001470328 0.001991627 -0.001564293 -0.000498547 -0.001445256 0.000506640 -0.000549951 -0.000233904 -0.000206805 -0.000122390 -0.000134896 -0.000598045 0.000104854 0.002163303 -0.000309844 -0.000436970 -0.001004551 0.001829378 0.000949204 -0.000969991 -0.001871633 0.014082679 0.004574269 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.82207543549 -1136.82207607857 -0.000000643075 -1136.82207607752 0.000000001046 -1136.82207608649 -0.000000008974 -1136.82207608680 -0.000000000306 -1136.82207608693 -0.000000000126 -1136.82207608699 -0.000000000068 -1136.82207608688 0.000000000115 -1136.82207609 8 1.132256823445e+03 -6.930272278134e+03 2.524009001899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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) PT230027S 2021-12-24T13:58:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.073901 -0.064956 -0.286203 0.089786 0.058507 -0.043835 0.246026 -0.192260 -1.062510 -0.607144 -0.313694 -0.365893 1.046173 0.317833 -0.215034 -0.054169 -0.450999 -0.383700 -0.195325 0.760654 -0.970111 0.014013 -0.076946 -0.259423 0.150264 0.160612 0.199002 0.141502 0.145181 0.142927 0.140067 0.167525 0.160759 0.121845 0.159063 0.119042 0.286950 0.122680 0.145508 0.195397 0.185188 0.154942 0.184658 -0.00000 -24.70658 -24.70202 -19.09489 -14.42739 -14.36416 -14.35209 -10.35780 -10.28962 -10.24063 -10.23580 -10.23293 -10.21846 -10.20358 -10.18408 -10.18304 -10.18287 -10.17806 -10.17297 -10.17041 -10.16936 -10.16907 -10.16812 -10.16717 -10.16505 -1.27101 -1.21321 -1.09096 -1.04889 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1.68471 1.70123 1.70899 1.71756 1.72773 1.73164 1.74137 1.74982 1.75647 1.76508 1.77076 1.77970 1.78534 1.79661 1.80512 1.81657 1.82181 1.82744 1.83889 1.85087 1.85623 1.86298 1.87081 1.88184 1.88834 1.89583 1.90499 1.90875 1.92075 1.92686 1.92741 1.93679 1.94112 1.95423 1.96551 1.97421 1.98956 1.99402 1.99869 2.01018 2.01471 2.02650 2.04535 2.05107 2.05239 2.05526 2.06440 2.07395 2.07697 2.08774 2.09439 2.10438 2.13448 2.13944 2.14968 2.16321 2.16940 2.17841 2.18091 2.20373 2.21803 2.21925 2.22873 2.23600 2.25304 2.26423 2.28501 2.29833 2.32290 2.33159 2.34063 2.36566 2.37245 2.39026 2.39669 2.39961 2.42430 2.42807 2.44238 2.44774 2.45290 2.45839 2.46729 2.47600 2.48422 2.50176 2.50806 2.51511 2.52096 2.54965 2.56606 2.57819 2.59653 2.60776 2.62095 2.63935 2.64942 2.66188 2.66718 2.67879 2.68230 2.70767 2.71024 2.71264 2.73020 2.73187 2.75087 2.75545 2.76935 2.77128 2.77751 2.78605 2.79212 2.79969 2.80403 2.81981 2.82569 2.83513 2.85193 2.85933 2.86549 2.87162 2.87862 2.89319 2.90562 2.92074 2.92707 2.93241 2.93886 2.94200 2.95059 2.95730 2.97165 2.97569 2.98891 2.99530 3.01181 3.01700 3.02761 3.03740 3.04388 3.05853 3.07738 3.10086 3.11127 3.15949 3.17226 3.17722 3.20754 3.22017 3.25210 3.28001 3.31833 3.33452 3.36634 3.37127 3.40165 3.40678 3.43441 3.43906 3.47449 3.50407 3.51307 3.54903 3.57116 3.58155 3.59837 3.61633 3.62911 3.63937 3.67842 3.69073 3.70703 3.72415 3.75554 3.77542 3.78354 3.79766 3.80050 3.83073 3.84825 3.85317 3.88026 3.89764 3.95752 3.96991 4.00108 4.01400 4.02814 4.04812 4.06800 4.07493 4.10292 4.13860 4.14938 4.20551 4.22390 4.29391 4.35591 4.37731 4.43719 4.53812 4.60556 4.65066 4.77976 4.86024 4.89659 4.92093 4.97988 5.13544 5.14216 5.31290 5.42986 5.83155 6.37955 6.40261 6.41421 6.48563 6.59670 6.70212 23.62996 23.67421 23.76717 23.86795 23.89066 23.90052 23.90900 23.91475 23.93271 23.94662 23.97660 23.98043 24.00831 24.01254 24.07714 24.11017 24.11582 24.20252 35.50101 35.57281 35.66872 50.06255 66.76963 66.83064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079048 -0.075608 -0.290547 0.087822 0.046351 -0.049648 0.237674 -0.174898 -1.028829 -0.601384 -0.310715 -0.375866 1.035247 0.312850 -0.240267 -0.014762 -0.441481 -0.387642 -0.254946 0.735689 -0.880548 0.030999 -0.118726 -0.257588 0.153624 0.158558 0.199518 0.140175 0.145217 0.142697 0.140081 0.167921 0.163020 0.122337 0.160424 0.120497 0.275793 0.124270 0.149397 0.204011 0.187055 0.155965 0.185308 -0.00000 -1.45130766e+00 8.32525790e-01 -4.87016767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6889 2.1161 -1.2379 4.4292 -112.2687 -146.1263 -142.1714 2.8260 8.1325 2.6914 21.2534 -12.6042 -8.6493 2.8260 8.1325 2.6914 -152.2678 11.3074 17.8047 -2.4233 -25.3743 -43.0334 -35.0148 14.9694 17.2797 -2.7197 -5592.8033 -2372.3472 -1449.5692 90.2144 240.2593 -55.7332 42.4910 -31.4588 54.7038 -1444.3767 -1291.2624 -655.0464 72.3092 -22.3719 26.0261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8220761 7.451E-9 3.59E-6 15.7899788,-9.346758,-6.4432208,-2.5544274,5.8770887,-2.0579492 C01 [X(C18H19F2N3O1)] 1.4729535 0.8095185 0.460072 -0.000003648 0.000004432 0.000001958 0.000005429 0.000011138 0.000008129 -0.000000288 -0.000002195 -0.000000537 0.000002025 -0.000000269 0.000003950 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9542,1.4783,-1.7344;1.3731,-.3926,-2.8141;.5349,-2.3422,1.2524;-.4117,-.7789,-.1407;4.1288,-.4117,.563;3.8453,.2287,-.5839;-1.5931,2.2621,.0023;-1.439,1.9777,1.4629;-2.2296,1.2361,-.9323;-2.9557,2.5161,-.5897;-.821,3.0138,2.371;-.0634,1.7478,2.0416;-2.7088,-.0899,-.4269;-1.7857,-1.0838,-.0289;-4.0713,-.38,-.354;-2.2442,-2.3232,.435;-4.5323,-1.6111,.1069;-3.6113,-2.5772,.5012;.6388,-1.389,.4909;1.9836,-.8058,.224;2.5509,.0008,-.8003;3.0509,-1.0475,1.0727;1.966,.5736,-2.042;5.478,-.3581,1.1047;-.7689,2.8231,-.4284;-2.2372,1.3805,1.8919;-1.7928,1.2035,-1.9282;-3.8014,2.4433,.0851;-3.0611,3.2697,-1.361;-1.2243,3.129,3.3704;-.4801,3.9381,1.9175;.7827,1.8276,1.3678;.0495,.9925,2.8103;-4.7791,.3795,-.666;-1.5316,-3.0689,.7498;-5.5965,-1.8109,.1556;-.2138,.1023,-.5915;-3.9515,-3.5406,.8642;3.0834,-1.6274,1.9803;2.7121,1.0978,-2.6393;5.737,.6721,1.3527;5.5176,-.9717,2.0034;6.1837,-.7421,.3674; Gaussian 16 GINC-BELVIS9 APULGAR Optimization sedaxane_cis/ CONF3 gas EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9542,1.4783,-1.7344;1.3731,-.3926,-2.8141;.5349,-2.3422,1.2524;-.4117,-.7789,-.1407;4.1288,-.4117,.5631;3.8453,.2287,-.5839;-1.5931,2.2621,.0023;-1.439,1.9777,1.4629;-2.2296,1.2361,-.9323;-2.9557,2.5161,-.5897;-.821,3.0138,2.371;-.0634,1.7478,2.0416;-2.7088,-.0899,-.4269;-1.7857,-1.0838,-.0289;-4.0713,-.38,-.354;-2.2442,-2.3232,.435;-4.5323,-1.6111,.1069;-3.6113,-2.5772,.5012;.6388,-1.389,.4909;1.9836,-.8058,.224;2.5509,.0008,-.8003;3.0509,-1.0475,1.0727;1.966,.5736,-2.042;5.478,-.3581,1.1047;-.7689,2.8231,-.4284;-2.2372,1.3805,1.8919;-1.7928,1.2035,-1.9282;-3.8014,2.4433,.0851;-3.0611,3.2697,-1.361;-1.2243,3.129,3.3704;-.4801,3.9381,1.9175;.7827,1.8276,1.3678;.0495,.9925,2.8103;-4.7791,.3795,-.666;-1.5316,-3.0689,.7498;-5.5965,-1.8109,.1557;-.2138,.1023,-.5915;-3.9515,-3.5406,.8642;3.0834,-1.6274,1.9803;2.7121,1.0978,-2.6393;5.737,.6721,1.3527;5.5176,-.9717,2.0034;6.1837,-.7421,.3674; Optimization sedaxane_cis/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3917 1.3715 1.2244 1.4119 1.3692 1.0093 1.3439 1.3513 1.4549 1.3321 1.4961 1.5268 1.5072 1.086 1.51 1.51 1.0853 1.5109 1.4978 1.088 1.0844 1.0835 1.5117 1.0838 1.0846 1.0845 1.0836 1.4136 1.395 1.4006 1.393 1.0841 1.3921 1.0784 1.3918 1.0839 1.0842 1.4899 1.4219 1.3848 1.4873 1.0775 1.09 1.0908 1.089 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 127.8695 114.5017 116.3974 112.2 119.7237 128.0764 105.1978 120.8525 120.5663 114.0335 114.8807 116.3145 119.9268 119.7945 114.5076 116.1622 115.7684 121.4487 114.3962 121.3148 115.2137 114.2503 116.7049 118.9934 117.3247 118.3255 114.448 118.3697 117.5144 118.4495 117.715 114.3299 117.4818 118.2257 117.6963 118.7745 114.248 120.5666 120.9414 118.4868 117.477 122.4082 120.1071 121.6169 118.4921 119.891 119.9189 119.4933 120.5835 119.2259 120.1783 120.5958 120.6425 119.093 120.2644 124.6603 119.5154 115.8153 135.3295 121.1696 103.4774 111.5717 116.8645 131.5374 107.5495 123.1527 129.2972 105.5453 110.5921 107.829 111.6306 109.0398 111.9356 109.8559 108.675 109.6005 109.6276 109.4332 109.6338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 160.6841 -20.3284 -6.0575 172.93 1.6511 -177.2522 168.1783 -10.7251 0.4886 -179.4585 -0.644 179.107 179.2977 -0.9513 62.7258 -177.3374 -57.5452 -117.212 2.7247 122.517 -0.1465 -178.4942 -179.292 110.1997 -34.0515 -108.5073 -179.0157 36.7331 37.2923 -33.2161 -177.4673 -0.5815 -144.2901 142.5468 -1.1618 -2.2747 141.6687 -147.3355 -3.3921 142.4703 -1.5497 -2.2209 -146.2409 1.7742 -141.7983 145.5961 2.0236 3.6158 -140.2572 148.4847 4.6117 -71.1352 109.7035 -142.1989 38.6398 72.6218 -106.5395 -144.5144 0.3159 -0.0316 144.7987 -0.6224 -179.6342 178.5592 -0.4527 179.6503 -0.3854 0.472 -179.5637 -178.8209 1.9351 0.1408 -179.1033 -0.172 179.8808 179.8642 -0.083 0.1682 -179.8887 179.4039 -0.653 -0.1553 179.9023 179.7916 -0.1508 159.5257 -18.3893 -21.5108 160.5742 -178.3892 -0.3584 -0.2236 177.8071 178.9949 -0.7357 0.5021 -179.2285 -118.6573 124.151 1.6018 63.3956 -53.7961 -176.3453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00174 0.00259 0.00432 0.00649 0.00805 0.00844 0.00861 0.00952 0.01434 0.01470 0.01665 0.01695 0.01708 0.01714 0.01782 0.01809 0.01914 0.02060 0.02068 0.02191 0.02255 0.02445 0.02608 0.02691 0.02832 0.02906 0.02952 0.03170 0.03330 0.03356 0.03470 0.04531 0.04856 0.04989 0.05387 0.05802 0.05826 0.05996 0.06021 0.06066 0.06205 0.06904 0.07288 0.07554 0.08484 0.09821 0.10089 0.11072 0.11545 0.11770 0.12221 0.12457 0.13211 0.13683 0.14318 0.14861 0.15203 0.15746 0.15973 0.16674 0.17616 0.18024 0.18330 0.19162 0.19237 0.19347 0.19487 0.19862 0.20725 0.21856 0.21885 0.22649 0.22774 0.23070 0.24608 0.24880 0.25486 0.25825 0.25923 0.26584 0.28620 0.30571 0.31286 0.31662 0.32765 0.32886 0.33739 0.33842 0.34115 0.34238 0.34363 0.34702 0.34812 0.34883 0.34919 0.35059 0.35160 0.35178 0.35410 0.35463 0.35474 0.35572 0.35708 0.36123 0.36643 0.37222 0.37474 0.39217 0.39705 0.41786 0.42102 0.42999 0.44762 0.46082 0.46456 0.47351 0.48029 0.50050 0.53629 0.56039 0.77725 0.80890 Angle between quadratic step and forces= 78.73 degrees. 1 2 0.00023296 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63001 2.59179 2.31376 2.66803 2.58739 1.90736 2.53953 2.55351 2.74927 2.51722 2.82714 2.88532 2.84827 2.05221 2.85345 2.85348 2.05094 2.85527 2.83049 2.05594 2.04915 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67129 2.63609 2.64668 2.63248 2.04859 2.63062 2.03794 2.63011 2.04831 2.04889 2.81558 2.68696 2.61691 2.81054 2.03620 2.05989 2.06133 2.05790 2.06056 2.23174 1.99843 2.03152 1.95826 2.08957 2.23535 1.83605 2.10927 2.10428 1.99026 2.00505 2.03007 2.09312 2.09081 1.99853 2.02741 2.02054 2.11968 1.99659 2.11734 2.01086 1.99404 2.03688 2.07683 2.04770 2.06517 1.99749 2.06594 2.05101 2.06733 2.05451 1.99543 2.05044 2.06343 2.05419 2.07301 1.99400 2.10428 2.11083 2.06798 2.05036 2.13643 2.09626 2.12262 2.06808 2.09249 2.09298 2.08555 2.10458 2.08089 2.09751 2.10479 2.10561 2.07857 2.09901 2.17573 2.08594 2.02136 2.36195 2.11481 1.80602 1.94729 2.03967 2.29576 1.87709 2.14942 2.25666 1.84211 1.93020 1.88197 1.94832 1.90310 1.95364 1.91735 1.89674 1.91289 1.91336 1.90997 1.91347 2.80447 -0.35480 -0.10572 3.01820 0.02882 -3.09363 2.93526 -0.18719 0.00853 -3.13214 -0.01124 3.12601 3.12933 -0.01660 1.09477 -3.09512 -1.00435 -2.04574 0.04756 2.13832 -0.00256 -3.11531 -3.12924 1.92335 -0.59431 -1.89381 -3.12441 0.64111 0.65087 -0.57973 -3.09739 -0.01015 -2.51834 2.48791 -0.02028 -0.03970 2.47258 -2.57149 -0.05920 2.48658 -0.02705 -0.03876 -2.55238 0.03097 -2.47485 2.54113 0.03532 0.06311 -2.44795 2.59155 0.08049 -1.24154 1.91469 -2.48184 0.67439 1.26749 -1.85947 -2.52225 0.00551 -0.00055 2.52721 -0.01086 -3.13521 3.11645 -0.00790 3.13549 -0.00673 0.00824 -3.13398 -3.12101 0.03377 0.00246 -3.12594 -0.00300 3.13951 3.13922 -0.00145 0.00294 -3.13965 3.13119 -0.01140 -0.00271 3.13989 3.13796 -0.00263 2.78425 -0.32095 -0.37543 2.80255 -3.11348 -0.00626 -0.00390 3.10332 3.12405 -0.01284 0.00876 -3.12813 -2.07096 2.16684 0.02796 1.10646 -0.93892 -3.07781 0.00001 -0.00001 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0.00000 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00007 -0.00014 -0.00013 0.00012 0.00016 0.00018 0.00022 0.00000 0.00009 0.00002 0.00002 -0.00008 -0.00008 0.00039 0.00040 0.00039 0.00050 0.00051 0.00049 -0.00002 0.00001 -0.00025 -0.00026 -0.00026 -0.00026 -0.00028 -0.00028 -0.00024 -0.00025 -0.00025 -0.00004 -0.00001 -0.00005 -0.00002 0.00005 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00005 0.00005 0.00005 0.00005 -0.00000 0.00001 0.00002 0.00003 -0.00016 -0.00016 -0.00018 -0.00018 -0.00019 -0.00019 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00005 -0.00006 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00011 -0.00010 -0.00015 -0.00014 0.00004 0.00001 0.00003 -0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00002 -0.00002 2.63004 2.59173 2.31376 2.66803 2.58738 1.90736 2.53949 2.55353 2.74926 2.51722 2.82714 2.88533 2.84827 2.05221 2.85345 2.85348 2.05094 2.85525 2.83047 2.05595 2.04916 2.04758 2.85675 2.04806 2.04951 2.04946 2.04767 2.67129 2.63609 2.64668 2.63249 2.04859 2.63063 2.03794 2.63011 2.04831 2.04889 2.81560 2.68697 2.61691 2.81055 2.03620 2.05990 2.06134 2.05790 2.06056 2.23174 1.99844 2.03153 1.95827 2.08958 2.23534 1.83606 2.10925 2.10428 1.99027 2.00505 2.03008 2.09315 2.09082 1.99853 2.02739 2.02054 2.11969 1.99656 2.11738 2.01083 1.99405 2.03689 2.07683 2.04772 2.06516 1.99748 2.06593 2.05102 2.06734 2.05451 1.99543 2.05043 2.06344 2.05417 2.07302 1.99400 2.10427 2.11085 2.06798 2.05036 2.13642 2.09627 2.12262 2.06808 2.09249 2.09298 2.08556 2.10457 2.08088 2.09750 2.10480 2.10560 2.07856 2.09902 2.17574 2.08594 2.02135 2.36194 2.11481 1.80602 1.94728 2.03968 2.29575 1.87708 2.14942 2.25667 1.84211 1.93018 1.88196 1.94834 1.90314 1.95362 1.91738 1.89675 1.91288 1.91335 1.90996 1.91346 2.80438 -0.35487 -0.10587 3.01806 0.02893 -3.09347 2.93544 -0.18696 0.00853 -3.13205 -0.01122 3.12602 3.12926 -0.01669 1.09517 -3.09472 -1.00396 -2.04524 0.04806 2.13882 -0.00258 -3.11530 -3.12948 1.92309 -0.59457 -1.89407 -3.12469 0.64083 0.65064 -0.57998 -3.09764 -0.01019 -2.51835 2.48786 -0.02030 -0.03965 2.47263 -2.57146 -0.05919 2.48656 -0.02706 -0.03876 -2.55238 0.03101 -2.47480 2.54118 0.03536 0.06311 -2.44794 2.59157 0.08052 -1.24170 1.91453 -2.48202 0.67421 1.26730 -1.85966 -2.52227 0.00549 -0.00057 2.52719 -0.01082 -3.13518 3.11649 -0.00787 3.13549 -0.00671 0.00824 -3.13396 -3.12107 0.03371 0.00241 -3.12599 -0.00302 3.13949 3.13919 -0.00148 0.00296 -3.13964 3.13122 -0.01138 -0.00270 3.13991 3.13796 -0.00261 2.78414 -0.32105 -0.37559 2.80241 -3.11344 -0.00625 -0.00387 3.10332 3.12401 -0.01287 0.00873 -3.12815 -2.07097 2.16683 0.02790 1.10649 -0.93890 -3.07783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001310 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.021699e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3917 1.3715 1.2244 1.4119 1.3692 1.0093 1.3439 1.3513 1.4549 1.3321 1.4961 1.5268 1.5072 1.086 1.51 1.51 1.0853 1.5109 1.4978 1.088 1.0844 1.0835 1.5117 1.0838 1.0846 1.0845 1.0836 1.4136 1.395 1.4006 1.393 1.0841 1.3921 1.0784 1.3918 1.0839 1.0842 1.4899 1.4219 1.3848 1.4873 1.0775 1.09 1.0908 1.089 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 127.8695 114.5017 116.3974 112.2 119.7237 128.0764 105.1978 120.8525 120.5663 114.0335 114.8807 116.3145 119.9268 119.7945 114.5076 116.1622 115.7684 121.4487 114.3962 121.3148 115.2137 114.2503 116.7049 118.9934 117.3247 118.3255 114.448 118.3697 117.5144 118.4495 117.715 114.3299 117.4818 118.2257 117.6963 118.7745 114.248 120.5666 120.9414 118.4868 117.477 122.4082 120.1071 121.6169 118.4921 119.891 119.9189 119.4933 120.5835 119.2259 120.1783 120.5958 120.6425 119.093 120.2644 124.6603 119.5154 115.8153 135.3295 121.1696 103.4774 111.5717 116.8645 131.5374 107.5495 123.1527 129.2972 105.5453 110.5921 107.829 111.6306 109.0398 111.9356 109.8559 108.675 109.6005 109.6276 109.4332 109.6338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 160.6841 -20.3284 -6.0575 172.93 1.6511 -177.2522 168.1783 -10.7251 0.4886 -179.4585 -0.644 179.107 179.2977 -0.9513 62.7258 -177.3374 -57.5452 -117.212 2.7247 122.517 -0.1465 -178.4942 -179.292 110.1997 -34.0515 -108.5073 -179.0157 36.7331 37.2923 -33.2161 -177.4673 -0.5815 -144.2901 142.5468 -1.1618 -2.2747 141.6687 -147.3355 -3.3921 142.4703 -1.5497 -2.2209 -146.2409 1.7742 -141.7983 145.5961 2.0236 3.6158 -140.2572 148.4847 4.6117 -71.1352 109.7035 -142.1989 38.6398 72.6218 -106.5395 -144.5144 0.3159 -0.0316 144.7987 -0.6224 -179.6342 178.5592 -0.4527 179.6503 -0.3854 0.472 -179.5637 -178.8209 1.9351 0.1408 -179.1033 -0.172 179.8808 179.8642 -0.083 0.1682 -179.8887 179.4039 -0.653 -0.1553 179.9023 179.7916 -0.1508 159.5257 -18.3893 -21.5108 160.5742 -178.3892 -0.3584 -0.2236 177.8071 178.9949 -0.7357 0.5021 -179.2285 -118.6573 124.151 1.6018 63.3956 -53.7961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 666 A 642 A 642 1016 666 87 87 2137.2322515298 43 43 43 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 -0.0478748271 0.000000 2.200253 0.000000 4.867429 4.586850 0.000000 3.082163 3.237470 2.297953 0.000000 4.350712 4.358806 4.137397 4.609362 0.000000 3.353198 3.386936 4.576009 4.396987 1.343859 0.000000 3.180982 4.876159 5.224001 3.265525 6.340648 5.835627 0.000000 4.024896 5.640852 4.754199 3.350562 6.125401 5.930723 1.496059 0.000000 3.292179 4.378732 5.021921 2.826989 6.736588 6.167785 1.526845 2.629128 0.000000 4.204143 5.669841 6.259416 4.186964 7.751900 7.175440 1.507240 2.608329 1.510942 0.000000 4.729029 6.580486 5.637075 4.567407 6.285238 6.185766 2.602357 1.509982 4.007061 3.683812 0.000000 3.919968 5.497464 4.208175 3.356791 4.942115 4.947657 2.600632 1.509998 3.714645 3.984899 1.511727 0.000000 4.193537 4.738327 4.291146 2.415212 6.916390 6.563722 2.638392 3.075573 1.497828 2.622768 4.585365 4.058194 0.000000 4.120577 4.267623 2.934327 1.411861 5.981919 5.808492 3.351547 3.423250 2.528870 3.826552 4.845677 3.907819 1.413585 0.000000 5.532959 5.974402 5.258119 3.687490 8.251319 7.943322 3.639945 3.973545 2.517537 3.112435 5.432149 5.131257 1.394961 2.413536 0.000000 5.420922 5.231486 2.896868 2.464649 6.654736 6.680739 4.651440 4.494752 3.812925 4.997467 5.852965 4.889773 2.438448 1.400564 2.781523 0.000000 6.560115 6.700013 5.246201 4.211081 8.755625 8.604989 4.863273 4.928137 3.806413 4.472616 6.347392 5.915730 2.433916 2.800048 1.393049 2.418658 0.000000 6.502923 6.372446 4.220220 3.726087 8.037568 8.040614 5.266983 5.137226 4.301823 5.249913 6.522373 5.802231 2.804018 2.417503 2.402283 1.392066 1.391792 0.000000 3.643131 3.529175 1.224389 1.369186 3.625003 3.748858 4.306985 4.073915 4.140603 5.416430 5.005023 3.568875 3.706219 2.498269 4.890494 3.031078 5.190033 4.413057 0.000000 3.179996 3.126276 2.348730 2.423082 2.207276 2.277902 4.717452 4.582367 4.822721 6.007912 5.202471 3.743677 4.791153 3.788004 6.097377 4.496825 6.566518 5.875185 1.489941 0.000000 2.367474 2.365774 3.710389 3.133620 2.125767 1.332056 4.788537 4.995041 4.939323 6.057574 5.523221 4.238317 5.273679 4.536183 6.648122 5.469869 7.320657 6.805315 2.693486 1.421877 0.000000 4.319225 4.283794 2.835252 3.678876 1.351259 2.236985 5.802252 5.428113 6.092581 7.179340 5.759544 4.295553 6.028265 4.960591 7.294334 5.483809 7.665175 6.859401 2.504680 1.384810 2.203915 0.000000 1.391739 1.371517 4.626317 3.331301 3.526322 2.403503 4.438167 5.084393 4.390228 5.486948 5.761733 4.708871 4.990272 4.568898 6.340996 5.679177 7.184619 6.892202 3.468321 2.652979 1.487274 3.675133 0.000000 5.647817 5.675214 5.328498 6.034625 1.454850 2.421014 7.621096 7.309612 8.130133 9.069745 7.256144 6.001682 8.333162 7.387356 9.660135 7.996429 10.137627 9.375729 4.985754 3.631355 3.510852 2.523341 4.806651 0.000000 2.546179 4.540885 5.586102 3.631020 5.952720 5.295892 1.085984 2.177369 2.214919 2.214125 2.806451 2.784788 3.499796 4.056677 4.601156 5.422688 5.840453 6.173019 4.535192 4.601239 4.373196 5.641472 3.891502 7.175982 0.000000 4.831642 6.190682 4.685273 3.482422 6.745717 6.667391 2.182464 1.085311 2.827954 2.822097 2.214292 2.209729 2.785956 3.156900 3.392244 3.979900 4.171667 4.414201 4.231304 5.037632 5.663750 5.876308 5.813321 7.947818 3.101800 0.000000 2.767427 3.654424 5.301445 3.005334 6.624224 5.877537 2.210692 3.496333 1.087958 2.206159 4.764970 4.364192 2.183061 2.972991 3.190137 4.269135 4.423589 4.847952 4.299447 4.788604 4.646053 6.126468 3.812917 8.031265 2.433214 3.849958 0.000000 5.182429 6.574429 6.562519 4.682287 8.442065 7.989063 2.217342 2.774161 2.227771 1.084366 3.799172 4.276014 2.805941 4.064031 2.869925 5.026567 4.119767 5.041290 5.879301 6.636513 6.863081 7.753441 6.425285 9.746571 3.099042 2.615494 3.102469 0.000000 4.412617 5.931766 7.159206 4.989961 8.303635 7.586235 2.242545 3.503585 2.238431 1.083531 4.360250 4.783342 3.504846 4.728004 3.918509 5.930708 5.304836 6.160942 6.230748 6.676251 6.518818 7.868844 5.745008 9.599884 2.514626 3.850947 2.489929 1.822754 0.000000 5.790439 7.575944 6.124875 5.315985 7.005236 7.053307 3.497407 2.238264 4.806971 4.365279 1.083784 2.240739 5.194690 5.442210 5.855741 6.275560 6.637869 6.818382 5.672198 5.972695 6.436811 6.403118 6.782503 7.887582 3.838239 2.503844 5.666186 4.231417 5.077419 0.000000 4.630837 6.676618 6.396477 5.146984 6.480593 6.223084 2.777791 2.229215 4.299235 3.799615 1.084552 2.233068 5.166139 5.541910 6.058299 6.671881 7.105799 7.366141 5.627167 5.607443 5.663627 6.167565 5.742983 7.390375 2.613512 3.103216 4.898070 4.077206 4.225809 1.821912 0.000000 3.126533 4.771345 4.178668 3.239723 4.105928 3.968063 2.774505 2.228838 3.835970 4.275723 2.232835 1.084526 4.369023 4.125920 5.603515 5.221185 6.454684 6.281717 3.337003 3.112135 3.341361 3.673980 3.820986 5.185799 2.573948 3.097511 4.229215 4.799864 4.929651 3.119585 2.520195 0.000000 4.659261 5.941721 3.712551 3.472665 4.864461 5.149033 3.492159 2.236497 4.388772 4.786729 2.244212 1.083580 4.388591 3.967394 5.373837 4.679441 5.922831 5.610374 3.376125 3.696473 4.503043 4.023639 5.233926 5.848269 3.809245 2.494633 5.088417 4.935705 5.679951 2.549628 3.123178 1.820879 0.000000 5.934562 6.562018 6.271095 4.548899 9.027084 8.626158 3.760531 4.271165 2.702694 2.809880 5.641781 5.607257 2.136327 3.392330 1.084065 3.865574 2.149642 3.386549 5.815476 6.923322 7.341011 8.146730 6.886820 10.434973 4.702004 3.742476 3.345179 2.403981 3.433314 6.040611 6.149800 6.096485 5.981343 0.000000 5.746920 5.319910 2.247518 2.700325 6.255916 6.447056 5.383539 5.097661 4.674434 5.917329 6.335095 5.198604 3.412436 2.147514 3.859904 1.078433 3.397405 2.151398 2.756811 4.213685 5.337866 5.018972 5.770273 7.523964 6.056856 4.647530 5.049070 5.998188 6.853705 6.736180 7.181123 5.451028 4.820926 4.943951 0.000000 7.569790 7.707531 6.251306 5.294836 9.833890 9.687857 5.713179 5.774714 4.669467 5.123682 7.140809 6.843706 3.411744 3.883955 2.152567 3.402678 1.083918 2.155839 6.258509 7.646777 8.400929 8.729333 8.228459 11.209650 6.717156 4.948145 5.281775 4.617944 5.877176 7.338487 7.895153 7.443240 6.839877 2.478174 4.296345 0.000000 2.136235 2.775360 3.152065 1.009332 4.522743 4.061055 2.630585 3.039672 2.337866 3.653099 4.197946 3.108660 2.507825 2.047946 3.894826 3.325523 4.698175 4.462834 2.030332 2.513635 2.774366 3.840537 2.660388 5.956964 2.781650 3.449038 2.343634 4.337016 4.328096 5.087132 4.591330 2.794397 3.526253 4.574388 3.686780 5.761274 0.000000 7.483750 7.196580 4.659891 4.600789 8.670177 8.780344 6.322674 6.092852 5.386024 6.307816 7.418270 6.668626 3.888213 3.394754 3.389371 2.140360 2.152603 1.084227 5.083241 6.566153 7.588974 7.435888 7.771085 9.954997 7.231559 5.311461 5.912983 6.036227 7.219722 7.629010 8.312129 7.175169 6.351739 4.288804 2.468043 2.489927 5.418486 0.000000 5.289375 5.237915 2.745103 4.175433 2.139958 3.255862 6.396090 5.806636 6.701595 7.761717 6.077662 4.614976 6.458148 5.295302 7.628552 5.590641 7.842699 6.921588 2.872482 2.229083 3.265949 1.077511 4.719324 2.848189 6.359943 6.112614 6.860531 8.219656 8.538210 6.565912 6.608893 4.195821 4.093564 8.535210 4.989052 8.871480 4.525160 7.375331 0.000000 2.013486 2.011142 5.631958 4.418479 3.813267 2.502874 5.183453 5.902133 5.230106 6.191720 6.423245 5.480626 5.974254 5.639477 7.308995 6.761636 8.207381 7.959556 4.503494 3.514762 2.147425 4.300758 1.090049 4.877246 4.470154 6.716290 4.561902 7.187452 6.299332 7.465768 6.246824 4.506963 6.066256 7.780016 6.845245 9.236104 3.707486 8.842684 5.376398 0.000000 5.749418 6.126915 6.013149 6.491700 2.093920 2.743282 7.621161 7.294722 8.307060 9.096011 7.037676 5.939434 8.664841 7.847480 10.011159 8.574020 10.593548 9.933476 5.566213 4.188803 3.903563 3.201679 5.074860 1.090810 7.080019 8.023817 8.230697 9.783975 9.566578 7.652917 7.045482 5.087318 5.880075 10.712155 8.197090 11.663912 6.286216 10.576045 3.566981 5.026689 0.000000 6.387406 6.381275 5.222039 6.308027 2.077762 3.306337 8.063767 7.575412 8.573998 9.522978 7.496560 6.208489 8.623105 7.581631 9.892192 8.033198 10.247230 9.389944 5.124923 3.960145 4.196246 2.637547 5.600681 1.088992 7.735330 8.104522 8.580849 10.108765 10.144181 8.008596 7.751582 5.537113 5.865977 10.722636 7.460689 11.297871 6.382471 9.877294 2.521096 5.805964 1.781517 0.000000 6.057700 5.778039 5.937331 6.615003 2.090429 2.704704 8.344858 8.167250 8.739962 9.749938 8.196813 6.930288 8.951665 7.986516 10.286718 8.575165 10.754274 9.966283 5.583873 4.202969 3.887528 3.225663 5.032417 1.090401 7.853851 8.817121 8.525201 10.484715 10.224921 8.881507 8.289385 6.064231 6.826780 11.068394 8.067607 11.830448 6.523789 10.526147 3.605120 4.947508 1.780534 1.781251 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.944,1.4998,1.7395;-1.4121,-.3401,2.8515;-.5869,-2.3858,-1.1701;.3835,-.817,.2002;-4.1425,-.3642,-.5461;-3.8534,.2918,.5906;1.6327,2.194,.0082;1.4832,1.8849,-1.448;2.2395,1.1726,.9672;2.9962,2.4295,.6058;.8949,2.9166,-2.3805;.1072,1.674,-2.0329;2.6931,-.1731,.4911;1.7512,-1.154,.105;4.0494,-.4943,.4344;2.1858,-2.4119,-.3315;4.4865,-1.7439,.0008;3.5474,-2.697,-.3822;-.6754,-1.416,-.4279;-2.0091,-.7986,-.1828;-2.5659,.0399,.8215;-3.0751,-1.0332,-1.035;-1.9778,.6237,2.0565;-5.4861,-.2915,-1.0992;.8179,2.7811,.4216;2.2712,1.2622,-1.8592;1.7947,1.1688,1.96;3.845,2.3252,-.0609;3.1124,3.1954,1.3634;1.308,3.0035,-3.3787;.5711,3.8567,-1.9475;-.7419,1.7853,-1.3674;-.0167,.9067,-2.7878;4.7714,.2554,.7373;1.4593,-3.1478,-.6375;5.5464,-1.9679,-.0358;.2017,.0768,.6324;3.869,-3.6745,-.7239;-3.1136,-1.6296,-1.9316;-2.7166,1.1755,2.6378;-5.7205,.7391,-1.3689;-5.5325,-.9214,-1.9863;-6.2055,-.6457,-.3603; 0.3678632 0.1713007 0.1568456 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= 642 RedAO= T EigKep= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82207608703 -1136.82207609 1 1.132256823861e+03 -6.930272274519e+03 2.524008997869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.39% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 3.20D+02 9.53D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 6.58D+01 1.42D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 6.85D-01 1.21D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 3.85D-03 8.16D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 1.06D-05 2.45D-04. 119 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.55D-08 7.63D-06. 43 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.92D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 2.26D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 810 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.628 -12.534 220.363 19.550 17.383 182.364 422.408 -12.281 343.383 25.540 48.901 291.179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT127179.700S 2021-12-24T15:26:41.000 -24.70658 -24.70202 -19.09489 -14.42739 -14.36416 -14.35209 -10.35780 -10.28962 -10.24063 -10.23580 -10.23293 -10.21846 -10.20358 -10.18408 -10.18304 -10.18287 -10.17806 -10.17297 -10.17041 -10.16936 -10.16907 -10.16812 -10.16717 -10.16505 -1.27101 -1.21321 -1.09096 -1.04889 -0.94763 -0.88668 -0.88130 -0.85326 -0.83766 -0.82447 -0.77190 -0.75324 -0.74742 -0.71162 -0.66317 -0.64409 -0.63877 -0.62384 -0.61249 -0.60069 -0.58573 -0.58286 -0.57212 -0.56424 -0.55919 -0.55639 -0.53192 -0.51557 -0.51099 -0.50536 -0.49800 -0.48957 -0.46885 -0.46112 -0.45382 -0.45132 -0.45082 -0.44290 -0.43674 -0.43124 -0.42715 -0.42324 -0.42096 -0.41763 -0.41636 -0.38717 -0.37999 -0.37136 -0.36726 -0.36126 -0.35484 -0.34326 -0.33803 -0.33637 -0.31406 -0.30969 -0.29295 -0.28470 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2.21925 2.22873 2.23600 2.25304 2.26423 2.28501 2.29833 2.32290 2.33159 2.34063 2.36566 2.37245 2.39026 2.39669 2.39961 2.42430 2.42807 2.44238 2.44774 2.45290 2.45839 2.46729 2.47600 2.48422 2.50176 2.50806 2.51511 2.52096 2.54965 2.56606 2.57819 2.59653 2.60776 2.62095 2.63935 2.64942 2.66188 2.66718 2.67879 2.68230 2.70767 2.71024 2.71264 2.73020 2.73187 2.75087 2.75545 2.76935 2.77128 2.77751 2.78605 2.79212 2.79969 2.80403 2.81981 2.82569 2.83513 2.85193 2.85933 2.86549 2.87162 2.87862 2.89319 2.90562 2.92074 2.92707 2.93241 2.93886 2.94200 2.95059 2.95730 2.97165 2.97569 2.98891 2.99530 3.01181 3.01700 3.02761 3.03740 3.04388 3.05853 3.07738 3.10086 3.11127 3.15949 3.17226 3.17722 3.20754 3.22017 3.25210 3.28001 3.31833 3.33452 3.36634 3.37127 3.40165 3.40678 3.43441 3.43906 3.47449 3.50407 3.51307 3.54903 3.57116 3.58155 3.59837 3.61633 3.62911 3.63937 3.67842 3.69073 3.70703 3.72415 3.75554 3.77542 3.78354 3.79766 3.80050 3.83073 3.84825 3.85317 3.88026 3.89764 3.95752 3.96991 4.00108 4.01400 4.02814 4.04812 4.06800 4.07493 4.10292 4.13860 4.14938 4.20551 4.22390 4.29391 4.35591 4.37731 4.43719 4.53812 4.60556 4.65066 4.77976 4.86024 4.89659 4.92093 4.97988 5.13544 5.14216 5.31290 5.42986 5.83155 6.37955 6.40261 6.41421 6.48563 6.59670 6.70212 23.62996 23.67421 23.76717 23.86795 23.89066 23.90052 23.90900 23.91475 23.93271 23.94662 23.97660 23.98043 24.00831 24.01254 24.07714 24.11017 24.11582 24.20252 35.50101 35.57281 35.66872 50.06255 66.76963 66.83064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079048 -0.075608 -0.290547 0.087822 0.046351 -0.049649 0.237674 -0.174898 -1.028829 -0.601384 -0.310715 -0.375866 1.035247 0.312850 -0.240267 -0.014762 -0.441481 -0.387642 -0.254946 0.735689 -0.880548 0.031000 -0.118726 -0.257588 0.153624 0.158558 0.199518 0.140175 0.145217 0.142696 0.140081 0.167921 0.163020 0.122337 0.160424 0.120497 0.275793 0.124270 0.149397 0.204011 0.187055 0.155965 0.185308 -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 O N N N C C C C C C C C C C C C C C C C C C -0.079048 -0.075608 -0.290547 0.363615 0.046351 -0.049649 0.391299 -0.016340 -0.829311 -0.315992 -0.027937 -0.044925 1.035247 0.312850 -0.117929 0.145662 -0.320984 -0.263372 -0.254946 0.735689 -0.880548 0.180397 0.085286 0.270740 -0.00000 -1.45130735e+00 8.32524507e-01 -4.87017392e-01 3.05628254e+02 -1.25339609e+01 2.20363197e+02 1.95495733e+01 1.73825658e+01 1.82363849e+02 -3.3108 -1.7060 0.0003 0.0004 0.0010 2.7981 17.2217 30.1370 36.4252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2206 30.1348 36.4201 46.8316 50.8602 54.1941 76.5562 82.7273 95.1510 117.9503 125.0081 161.1308 173.4120 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CO #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 sedaxane_cis/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.2322515298 43 43 43 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 -0.0478748271 0.000000 2.200253 0.000000 4.867429 4.586850 0.000000 3.082163 3.237470 2.297953 0.000000 4.350712 4.358806 4.137397 4.609362 0.000000 3.353198 3.386936 4.576009 4.396987 1.343859 0.000000 3.180982 4.876159 5.224001 3.265525 6.340648 5.835627 0.000000 4.024896 5.640852 4.754199 3.350562 6.125401 5.930723 1.496059 0.000000 3.292179 4.378732 5.021921 2.826989 6.736588 6.167785 1.526845 2.629128 0.000000 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10.224921 8.881507 8.289385 6.064231 6.826780 11.068394 8.067607 11.830448 6.523789 10.526147 3.605120 4.947508 1.780534 1.781251 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.944,1.4998,1.7395;-1.4121,-.3401,2.8515;-.5869,-2.3858,-1.1701;.3835,-.817,.2002;-4.1425,-.3642,-.5461;-3.8534,.2918,.5906;1.6327,2.194,.0082;1.4832,1.8849,-1.448;2.2395,1.1726,.9672;2.9962,2.4295,.6058;.8949,2.9166,-2.3805;.1072,1.674,-2.0329;2.6931,-.1731,.4911;1.7512,-1.154,.105;4.0494,-.4943,.4344;2.1858,-2.4119,-.3315;4.4865,-1.7439,.0008;3.5474,-2.697,-.3822;-.6754,-1.416,-.4279;-2.0091,-.7986,-.1828;-2.5659,.0399,.8215;-3.0751,-1.0332,-1.035;-1.9778,.6237,2.0565;-5.4861,-.2915,-1.0992;.8179,2.7811,.4216;2.2712,1.2622,-1.8592;1.7947,1.1688,1.96;3.845,2.3252,-.0609;3.1124,3.1954,1.3634;1.308,3.0035,-3.3787;.5711,3.8567,-1.9475;-.7419,1.7853,-1.3674;-.0167,.9067,-2.7878;4.7714,.2554,.7373;1.4593,-3.1478,-.6375;5.5464,-1.9679,-.0358;.2017,.0768,.6324;3.869,-3.6745,-.7239;-3.1136,-1.6296,-1.9316;-2.7166,1.1755,2.6378;-5.7205,.7391,-1.3689;-5.5325,-.9214,-1.9863;-6.2055,-.6457,-.3603; 0.3678632 0.1713007 0.1568456 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= 642 RedAO= T EigKep= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82207608694 -1136.82207608699 -0.000000000050 -1136.82207608702 -0.000000000028 -1136.82207609 3 1.132256823616e+03 -6.930272275063e+03 2.524008998658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.40358 1.41338 1.42188 1.43611 1.45269 1.46220 1.46702 1.48882 1.49297 1.49525 1.50265 1.51591 1.51992 1.52381 1.52765 1.53047 1.53356 1.53732 1.54738 1.55060 1.55618 1.56960 1.57863 1.58284 1.58976 1.59422 1.60115 1.60670 1.61235 1.61902 1.62451 1.63130 1.63870 1.64782 1.65279 1.65670 1.67157 1.67518 1.67869 1.68471 1.70123 1.70899 1.71756 1.72773 1.73164 1.74137 1.74982 1.75647 1.76508 1.77076 1.77970 1.78534 1.79661 1.80512 1.81657 1.82181 1.82744 1.83889 1.85087 1.85623 1.86298 1.87081 1.88184 1.88834 1.89583 1.90499 1.90875 1.92075 1.92686 1.92741 1.93679 1.94112 1.95423 1.96551 1.97421 1.98956 1.99402 1.99869 2.01018 2.01471 2.02650 2.04535 2.05107 2.05239 2.05526 2.06440 2.07395 2.07697 2.08774 2.09439 2.10438 2.13448 2.13944 2.14968 2.16321 2.16940 2.17841 2.18091 2.20373 2.21803 2.21925 2.22873 2.23600 2.25304 2.26423 2.28501 2.29833 2.32290 2.33159 2.34063 2.36566 2.37245 2.39026 2.39669 2.39961 2.42430 2.42807 2.44238 2.44774 2.45290 2.45839 2.46729 2.47600 2.48422 2.50176 2.50806 2.51511 2.52096 2.54965 2.56606 2.57819 2.59653 2.60776 2.62095 2.63935 2.64942 2.66188 2.66718 2.67879 2.68230 2.70767 2.71024 2.71264 2.73020 2.73187 2.75087 2.75545 2.76935 2.77128 2.77751 2.78605 2.79212 2.79969 2.80403 2.81981 2.82569 2.83513 2.85193 2.85933 2.86549 2.87162 2.87862 2.89319 2.90562 2.92074 2.92707 2.93241 2.93886 2.94200 2.95059 2.95730 2.97165 2.97569 2.98891 2.99530 3.01181 3.01700 3.02761 3.03740 3.04388 3.05853 3.07738 3.10086 3.11127 3.15949 3.17226 3.17722 3.20754 3.22017 3.25210 3.28001 3.31833 3.33452 3.36634 3.37127 3.40165 3.40678 3.43441 3.43906 3.47449 3.50407 3.51307 3.54903 3.57116 3.58155 3.59837 3.61633 3.62911 3.63937 3.67842 3.69073 3.70703 3.72415 3.75554 3.77542 3.78354 3.79766 3.80050 3.83073 3.84825 3.85317 3.88026 3.89764 3.95752 3.96991 4.00108 4.01400 4.02814 4.04812 4.06800 4.07493 4.10292 4.13860 4.14938 4.20551 4.22390 4.29391 4.35591 4.37731 4.43719 4.53812 4.60556 4.65066 4.77976 4.86024 4.89659 4.92093 4.97988 5.13544 5.14216 5.31290 5.42986 5.83155 6.37955 6.40261 6.41421 6.48563 6.59670 6.70212 23.62996 23.67421 23.76717 23.86795 23.89066 23.90052 23.90900 23.91475 23.93271 23.94662 23.97660 23.98043 24.00831 24.01254 24.07714 24.11017 24.11582 24.20252 35.50101 35.57281 35.66872 50.06255 66.76963 66.83064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079048 -0.075608 -0.290547 0.087822 0.046351 -0.049648 0.237674 -0.174898 -1.028829 -0.601384 -0.310715 -0.375866 1.035247 0.312850 -0.240267 -0.014762 -0.441481 -0.387642 -0.254946 0.735689 -0.880548 0.030999 -0.118726 -0.257588 0.153624 0.158558 0.199518 0.140175 0.145217 0.142697 0.140081 0.167921 0.163020 0.122337 0.160424 0.120497 0.275793 0.124270 0.149397 0.204011 0.187055 0.155965 0.185308 -0.00000 -3.6889 2.1161 -1.2379 4.4292 -112.2687 -146.1263 -142.1714 2.8260 8.1325 2.6914 21.2534 -12.6041 -8.6493 2.8260 8.1325 2.6914 -152.2677 11.3074 17.8047 -2.4233 -25.3744 -43.0334 -35.0148 14.9694 17.2797 -2.7197 -5592.8033 -2372.3471 -1449.5692 90.2144 240.2593 -55.7332 42.4910 -31.4588 54.7038 -1444.3766 -1291.2624 -655.0464 72.3092 -22.3719 26.0261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_cis/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8220761 RMSD=4.820e-10 Dipole=1.4729534,0.8095181,0.4600722 Quadrupole=15.7899759,-9.3467554,-6.4432205,-2.5544277,5.8770896,-2.0579496 PG=C01 [X(C18H19F2N3O1)] 0 0.9541539332 1.4782502663 -1.7343808493 0 1.3731034348 -0.3925529627 -2.8140524871 0 0.5349003832 -2.3421578431 1.2523526685 0 -0.4116685012 -0.7788694901 -0.1407468178 0 4.1288255521 -0.4117137011 0.563049847 0 3.8453244893 0.2286601757 -0.5839055182 0 -1.5930647911 2.2621018095 0.0022533439 0 -1.4390466786 1.9777482851 1.4629429782 0 -2.229637785 1.2361395184 -0.9323226327 0 -2.9557438318 2.5161000219 -0.5896615202 0 -0.8210278663 3.0138322583 2.3710340975 0 -0.0634095866 1.7478111527 2.0416026114 0 -2.708781419 -0.0899386409 -0.4269238914 0 -1.7856721175 -1.0837612908 -0.0289186043 0 -4.0713093618 -0.379973597 -0.354033302 0 -2.2442012154 -2.3231632567 0.4349922724 0 -4.5322607354 -1.61108731 0.1069104641 0 -3.6112852931 -2.5772064351 0.5012488678 0 0.638775184 -1.3889515392 0.4909483592 0 1.9836447918 -0.8058464809 0.2240438109 0 2.5508784269 0.0007612947 -0.8003407714 0 3.050916536 -1.0475369916 1.0726984181 0 1.9660394334 0.5736086076 -2.0420298771 0 5.4780307965 -0.3580851616 1.1046759689 0 -0.7689349504 2.8230604589 -0.4284411178 0 -2.2372445944 1.3804662591 1.8919362888 0 -1.792770106 1.203469983 -1.9281804281 0 -3.8014373751 2.4432812916 0.0851344928 0 -3.0611246744 3.2697123314 -1.3610259184 0 -1.2242733096 3.1289752453 3.3703955235 0 -0.4800977314 3.938147172 1.9175339214 0 0.7826911366 1.827558065 1.3678432939 0 0.0495107941 0.9925286479 2.8103314376 0 -4.7791233774 0.3795410387 -0.6660177953 0 -1.5316340593 -3.0689317907 0.7497849798 0 -5.5964831096 -1.8109224747 0.1556498292 0 -0.2137553005 0.1022592194 -0.5915171447 0 -3.951489349 -3.5405807502 0.8641803202 0 3.0833838046 -1.6273830956 1.9803076603 0 2.7121212466 1.0978154422 -2.6393364841 0 5.7370309323 0.6720966663 1.3526909008 0 5.5176232457 -0.9717397238 2.0034334368 0 6.1836841764 -0.7421401641 0.3674313185 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9542,1.4783,-1.7344;1.3731,-.3926,-2.8141;.5349,-2.3422,1.2524;-.4117,-.7789,-.1407;4.1288,-.4117,.5631;3.8453,.2287,-.5839;-1.5931,2.2621,.0023;-1.439,1.9777,1.4629;-2.2296,1.2361,-.9323;-2.9557,2.5161,-.5897;-.821,3.0138,2.371;-.0634,1.7478,2.0416;-2.7088,-.0899,-.4269;-1.7857,-1.0838,-.0289;-4.0713,-.38,-.354;-2.2442,-2.3232,.435;-4.5323,-1.6111,.1069;-3.6113,-2.5772,.5012;.6388,-1.389,.4909;1.9836,-.8058,.224;2.5509,.0008,-.8003;3.0509,-1.0475,1.0727;1.966,.5736,-2.042;5.478,-.3581,1.1047;-.7689,2.8231,-.4284;-2.2372,1.3805,1.8919;-1.7928,1.2035,-1.9282;-3.8014,2.4433,.0851;-3.0611,3.2697,-1.361;-1.2243,3.129,3.3704;-.4801,3.9381,1.9175;.7827,1.8276,1.3678;.0495,.9925,2.8103;-4.7791,.3795,-.666;-1.5316,-3.0689,.7498;-5.5965,-1.8109,.1557;-.2138,.1023,-.5915;-3.9515,-3.5406,.8642;3.0834,-1.6274,1.9803;2.7121,1.0978,-2.6393;5.737,.6721,1.3527;5.5176,-.9717,2.0034;6.1837,-.7421,.3674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CO #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 sedaxane_cis/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.2322515298 43 43 43 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 -0.0478748271 0.000000 2.200253 0.000000 4.867429 4.586850 0.000000 3.082163 3.237470 2.297953 0.000000 4.350712 4.358806 4.137397 4.609362 0.000000 3.353198 3.386936 4.576009 4.396987 1.343859 0.000000 3.180982 4.876159 5.224001 3.265525 6.340648 5.835627 0.000000 4.024896 5.640852 4.754199 3.350562 6.125401 5.930723 1.496059 0.000000 3.292179 4.378732 5.021921 2.826989 6.736588 6.167785 1.526845 2.629128 0.000000 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10.224921 8.881507 8.289385 6.064231 6.826780 11.068394 8.067607 11.830448 6.523789 10.526147 3.605120 4.947508 1.780534 1.781251 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.944,1.4998,1.7395;-1.4121,-.3401,2.8515;-.5869,-2.3858,-1.1701;.3835,-.817,.2002;-4.1425,-.3642,-.5461;-3.8534,.2918,.5906;1.6327,2.194,.0082;1.4832,1.8849,-1.448;2.2395,1.1726,.9672;2.9962,2.4295,.6058;.8949,2.9166,-2.3805;.1072,1.674,-2.0329;2.6931,-.1731,.4911;1.7512,-1.154,.105;4.0494,-.4943,.4344;2.1858,-2.4119,-.3315;4.4865,-1.7439,.0008;3.5474,-2.697,-.3822;-.6754,-1.416,-.4279;-2.0091,-.7986,-.1828;-2.5659,.0399,.8215;-3.0751,-1.0332,-1.035;-1.9778,.6237,2.0565;-5.4861,-.2915,-1.0992;.8179,2.7811,.4216;2.2712,1.2622,-1.8592;1.7947,1.1688,1.96;3.845,2.3252,-.0609;3.1124,3.1954,1.3634;1.308,3.0035,-3.3787;.5711,3.8567,-1.9475;-.7419,1.7853,-1.3674;-.0167,.9067,-2.7878;4.7714,.2554,.7373;1.4593,-3.1478,-.6375;5.5464,-1.9679,-.0358;.2017,.0768,.6324;3.869,-3.6745,-.7239;-3.1136,-1.6296,-1.9316;-2.7166,1.1755,2.6378;-5.7205,.7391,-1.3689;-5.5325,-.9214,-1.9863;-6.2055,-.6457,-.3603; 0.3678632 0.1713007 0.1568456 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= 642 RedAO= T EigKep= 1.21D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.14D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82207608694 -1136.82207609 1 1.132256823222e+03 -6.930272276226e+03 2.524009000214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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 4.3157 287.29 0.2857 0.000 87 88 0.69758 -1136.66347735 2 Singlet-A 4.6061 269.18 0.0141 0.000 83 88 0.12762 84 88 0.13667 85 88 0.39295 86 88 0.48737 87 90 -0.23520 3 Singlet-A 4.6877 264.49 0.0075 0.000 87 89 0.69654 4 Singlet-A 4.7461 261.23 0.0079 0.000 83 88 0.15430 84 88 0.24488 85 88 0.43921 86 88 -0.30235 87 90 0.30565 5 Singlet-A 5.1295 241.71 0.0745 0.000 84 88 0.17212 85 88 -0.20434 86 88 0.38609 86 92 0.15647 87 90 0.47946 6 Singlet-A 5.3384 232.25 0.0026 0.000 86 89 0.58029 87 91 0.37099 7 Singlet-A 5.3427 232.06 0.0058 0.000 86 89 -0.38360 87 91 0.57814 8 Singlet-A 5.5049 225.22 0.0205 0.000 83 88 0.10806 86 90 -0.29882 87 90 0.10532 87 91 -0.11339 87 92 0.59345 9 Singlet-A 5.5136 224.87 0.0172 0.000 84 88 0.59042 85 88 -0.23482 86 92 -0.11368 87 90 -0.18013 87 93 0.16788 10 Singlet-A 5.5978 221.49 0.0076 0.000 84 88 -0.11675 86 90 -0.11264 87 93 0.50964 87 94 -0.40233 87 96 0.14109 PT47520.800S 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0.51429 0.52186 0.52629 0.53962 0.54468 0.54763 0.55391 0.55626 0.56059 0.56517 0.56613 0.57262 0.57561 0.59283 0.59419 0.59705 0.60139 0.60886 0.61358 0.61616 0.62325 0.63258 0.64052 0.64772 0.64960 0.65656 0.66208 0.66447 0.66865 0.67845 0.67977 0.68501 0.69096 0.69560 0.69731 0.70067 0.70229 0.70785 0.71062 0.71197 0.72165 0.72341 0.72792 0.73459 0.73982 0.74407 0.74774 0.75371 0.75446 0.75638 0.76772 0.77100 0.78380 0.78559 0.79495 0.80084 0.80550 0.81812 0.81962 0.82419 0.83223 0.83462 0.83913 0.84678 0.85859 0.86278 0.86870 0.88549 0.88794 0.89590 0.90072 0.91060 0.91521 0.92629 0.93411 0.94217 0.94411 0.96022 0.96798 0.97075 0.97467 0.98259 0.99441 1.00087 1.00680 1.01493 1.02861 1.03265 1.03695 1.05079 1.05407 1.06657 1.07269 1.08215 1.09739 1.10478 1.11217 1.12141 1.13068 1.14759 1.15134 1.15397 1.16052 1.19905 1.20372 1.20723 1.21865 1.23336 1.24612 1.25311 1.26649 1.28007 1.28894 1.29633 1.29885 1.30737 1.31446 1.32316 1.34697 1.36078 1.36482 1.38162 1.38731 1.39603 1.40358 1.41338 1.42188 1.43611 1.45269 1.46220 1.46702 1.48882 1.49297 1.49525 1.50265 1.51591 1.51992 1.52381 1.52765 1.53047 1.53356 1.53732 1.54738 1.55060 1.55618 1.56960 1.57863 1.58284 1.58976 1.59422 1.60115 1.60670 1.61235 1.61902 1.62451 1.63130 1.63870 1.64782 1.65279 1.65670 1.67157 1.67518 1.67869 1.68471 1.70123 1.70899 1.71756 1.72773 1.73164 1.74137 1.74982 1.75647 1.76508 1.77076 1.77970 1.78534 1.79661 1.80512 1.81657 1.82181 1.82744 1.83889 1.85087 1.85623 1.86298 1.87081 1.88184 1.88834 1.89583 1.90499 1.90875 1.92075 1.92686 1.92741 1.93679 1.94112 1.95423 1.96551 1.97421 1.98956 1.99402 1.99869 2.01018 2.01471 2.02650 2.04535 2.05107 2.05239 2.05526 2.06440 2.07395 2.07697 2.08774 2.09439 2.10438 2.13448 2.13944 2.14968 2.16321 2.16940 2.17841 2.18091 2.20373 2.21803 2.21925 2.22873 2.23600 2.25304 2.26423 2.28501 2.29833 2.32290 2.33159 2.34063 2.36566 2.37245 2.39026 2.39669 2.39961 2.42430 2.42807 2.44238 2.44774 2.45290 2.45839 2.46729 2.47600 2.48422 2.50176 2.50806 2.51511 2.52096 2.54965 2.56606 2.57819 2.59653 2.60776 2.62095 2.63935 2.64942 2.66188 2.66718 2.67879 2.68230 2.70767 2.71024 2.71264 2.73020 2.73187 2.75087 2.75545 2.76935 2.77128 2.77751 2.78605 2.79212 2.79969 2.80403 2.81981 2.82569 2.83513 2.85193 2.85933 2.86549 2.87162 2.87862 2.89319 2.90562 2.92074 2.92707 2.93241 2.93886 2.94200 2.95059 2.95730 2.97165 2.97569 2.98891 2.99530 3.01181 3.01700 3.02761 3.03740 3.04388 3.05853 3.07738 3.10086 3.11127 3.15949 3.17226 3.17722 3.20754 3.22017 3.25210 3.28001 3.31833 3.33452 3.36634 3.37127 3.40165 3.40678 3.43441 3.43906 3.47449 3.50407 3.51307 3.54903 3.57116 3.58155 3.59837 3.61633 3.62911 3.63937 3.67842 3.69073 3.70703 3.72415 3.75554 3.77542 3.78354 3.79766 3.80050 3.83073 3.84825 3.85317 3.88026 3.89764 3.95752 3.96991 4.00108 4.01400 4.02814 4.04812 4.06800 4.07493 4.10292 4.13860 4.14938 4.20551 4.22390 4.29391 4.35591 4.37731 4.43719 4.53812 4.60556 4.65066 4.77976 4.86024 4.89659 4.92093 4.97988 5.13544 5.14216 5.31290 5.42986 5.83155 6.37955 6.40261 6.41421 6.48563 6.59670 6.70212 23.62996 23.67421 23.76717 23.86795 23.89066 23.90052 23.90900 23.91475 23.93271 23.94662 23.97660 23.98043 24.00831 24.01254 24.07714 24.11017 24.11582 24.20252 35.50101 35.57281 35.66872 50.06255 66.76963 66.83064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079048 -0.075608 -0.290548 0.087822 0.046352 -0.049648 0.237674 -0.174898 -1.028829 -0.601384 -0.310715 -0.375866 1.035247 0.312850 -0.240267 -0.014762 -0.441481 -0.387642 -0.254946 0.735689 -0.880548 0.030999 -0.118726 -0.257588 0.153624 0.158558 0.199518 0.140175 0.145217 0.142697 0.140081 0.167921 0.163020 0.122337 0.160424 0.120497 0.275793 0.124270 0.149397 0.204011 0.187055 0.155965 0.185308 -0.00000 -3.6889 2.1161 -1.2379 4.4292 -112.2687 -146.1263 -142.1714 2.8260 8.1325 2.6914 21.2534 -12.6042 -8.6493 2.8260 8.1325 2.6914 -152.2678 11.3074 17.8047 -2.4233 -25.3743 -43.0334 -35.0147 14.9694 17.2797 -2.7197 -5592.8032 -2372.3473 -1449.5692 90.2144 240.2592 -55.7332 42.4909 -31.4588 54.7038 -1444.3767 -1291.2624 -655.0464 72.3092 -22.3719 26.0261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_cis/CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8220761 RMSD=7.907e-09 PG=C01 [X(C18H19F2N3O1)] 0 0.9541539332 1.4782502663 -1.7343808493 0 1.3731034348 -0.3925529627 -2.8140524871 0 0.5349003832 -2.3421578431 1.2523526685 0 -0.4116685012 -0.7788694901 -0.1407468178 0 4.1288255521 -0.4117137011 0.563049847 0 3.8453244893 0.2286601757 -0.5839055182 0 -1.5930647911 2.2621018095 0.0022533439 0 -1.4390466786 1.9777482851 1.4629429782 0 -2.229637785 1.2361395184 -0.9323226327 0 -2.9557438318 2.5161000219 -0.5896615202 0 -0.8210278663 3.0138322583 2.3710340975 0 -0.0634095866 1.7478111527 2.0416026114 0 -2.708781419 -0.0899386409 -0.4269238914 0 -1.7856721175 -1.0837612908 -0.0289186043 0 -4.0713093618 -0.379973597 -0.354033302 0 -2.2442012154 -2.3231632567 0.4349922724 0 -4.5322607354 -1.61108731 0.1069104641 0 -3.6112852931 -2.5772064351 0.5012488678 0 0.638775184 -1.3889515392 0.4909483592 0 1.9836447918 -0.8058464809 0.2240438109 0 2.5508784269 0.0007612947 -0.8003407714 0 3.050916536 -1.0475369916 1.0726984181 0 1.9660394334 0.5736086076 -2.0420298771 0 5.4780307965 -0.3580851616 1.1046759689 0 -0.7689349504 2.8230604589 -0.4284411178 0 -2.2372445944 1.3804662591 1.8919362888 0 -1.792770106 1.203469983 -1.9281804281 0 -3.8014373751 2.4432812916 0.0851344928 0 -3.0611246744 3.2697123314 -1.3610259184 0 -1.2242733096 3.1289752453 3.3703955235 0 -0.4800977314 3.938147172 1.9175339214 0 0.7826911366 1.827558065 1.3678432939 0 0.0495107941 0.9925286479 2.8103314376 0 -4.7791233774 0.3795410387 -0.6660177953 0 -1.5316340593 -3.0689317907 0.7497849798 0 -5.5964831096 -1.8109224747 0.1556498292 0 -0.2137553005 0.1022592194 -0.5915171447 0 -3.951489349 -3.5405807502 0.8641803202 0 3.0833838046 -1.6273830956 1.9803076603 0 2.7121212466 1.0978154422 -2.6393364841 0 5.7370309323 0.6720966663 1.3526909008 0 5.5176232457 -0.9717397238 2.0034334368 0 6.1836841764 -0.7421401641 0.3674313185 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9542,1.4783,-1.7344;1.3731,-.3926,-2.8141;.5349,-2.3422,1.2524;-.4117,-.7789,-.1407;4.1288,-.4117,.5631;3.8453,.2287,-.5839;-1.5931,2.2621,.0023;-1.439,1.9777,1.4629;-2.2296,1.2361,-.9323;-2.9557,2.5161,-.5897;-.821,3.0138,2.371;-.0634,1.7478,2.0416;-2.7088,-.0899,-.4269;-1.7857,-1.0838,-.0289;-4.0713,-.38,-.354;-2.2442,-2.3232,.435;-4.5323,-1.6111,.1069;-3.6113,-2.5772,.5012;.6388,-1.389,.4909;1.9836,-.8058,.224;2.5509,.0008,-.8003;3.0509,-1.0475,1.0727;1.966,.5736,-2.042;5.478,-.3581,1.1047;-.7689,2.8231,-.4284;-2.2372,1.3805,1.8919;-1.7928,1.2035,-1.9282;-3.8014,2.4433,.0851;-3.0611,3.2697,-1.361;-1.2243,3.129,3.3704;-.4801,3.9381,1.9175;.7827,1.8276,1.3678;.0495,.9925,2.8103;-4.7791,.3795,-.666;-1.5316,-3.0689,.7498;-5.5965,-1.8109,.1557;-.2138,.1023,-.5915;-3.9515,-3.5406,.8642;3.0834,-1.6274,1.9803;2.7121,1.0978,-2.6393;5.737,.6721,1.3527;5.5176,-.9717,2.0034;6.1837,-.7421,.3674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/gas/CO #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 sedaxane_cis/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 87 87 2137.2322515298 43 43 43 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 -0.0478748271 0.000000 2.200253 0.000000 4.867429 4.586850 0.000000 3.082163 3.237470 2.297953 0.000000 4.350712 4.358806 4.137397 4.609362 0.000000 3.353198 3.386936 4.576009 4.396987 1.343859 0.000000 3.180982 4.876159 5.224001 3.265525 6.340648 5.835627 0.000000 4.024896 5.640852 4.754199 3.350562 6.125401 5.930723 1.496059 0.000000 3.292179 4.378732 5.021921 2.826989 6.736588 6.167785 1.526845 2.629128 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10.484715 10.224921 8.881507 8.289385 6.064231 6.826780 11.068394 8.067607 11.830448 6.523789 10.526147 3.605120 4.947508 1.780534 1.781251 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.944,1.4998,1.7395;-1.4121,-.3401,2.8515;-.5869,-2.3858,-1.1701;.3835,-.817,.2002;-4.1425,-.3642,-.5461;-3.8534,.2918,.5906;1.6327,2.194,.0082;1.4832,1.8849,-1.448;2.2395,1.1726,.9672;2.9962,2.4295,.6058;.8949,2.9166,-2.3805;.1072,1.674,-2.0329;2.6931,-.1731,.4911;1.7512,-1.154,.105;4.0494,-.4943,.4344;2.1858,-2.4119,-.3315;4.4865,-1.7439,.0008;3.5474,-2.697,-.3822;-.6754,-1.416,-.4279;-2.0091,-.7986,-.1828;-2.5659,.0399,.8215;-3.0751,-1.0332,-1.035;-1.9778,.6237,2.0565;-5.4861,-.2915,-1.0992;.8179,2.7811,.4216;2.2712,1.2622,-1.8592;1.7947,1.1688,1.96;3.845,2.3252,-.0609;3.1124,3.1954,1.3634;1.308,3.0035,-3.3787;.5711,3.8567,-1.9475;-.7419,1.7853,-1.3674;-.0167,.9067,-2.7878;4.7714,.2554,.7373;1.4593,-3.1478,-.6375;5.5464,-1.9679,-.0358;.2017,.0768,.6324;3.869,-3.6745,-.7239;-3.1136,-1.6296,-1.9316;-2.7166,1.1755,2.6378;-5.7205,.7391,-1.3689;-5.5325,-.9214,-1.9863;-6.2055,-.6457,-.3603; 0.3678632 0.1713007 0.1568456 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= 1107 RedAO= T EigKep= 1.15D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.24D-07 NBFU= 1102 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= 1231 1231 1231 1231 1231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82746218915 -1136.89878494622 -0.071322757073 -1136.89877507273 0.000009873497 -1136.89914766154 -0.000372588814 -1136.89919998089 -0.000052319347 -1136.89920877007 -0.000008789181 -1136.89920977653 -0.000001006463 -1136.89920981859 -0.000000042056 -1136.89920982170 -0.000000003114 -1136.89920982219 -0.000000000490 -1136.89920982213 0.000000000065 -1136.89920982 11 1.131897368677e+03 -6.930336502369e+03 2.524355547167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243561362 LenY= 4241995110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.94920 0.96341 0.96759 0.97279 0.98366 0.98642 0.99083 0.99702 1.00708 1.01016 1.01418 1.01832 1.01950 1.02514 1.03043 1.03791 1.04366 1.05113 1.05387 1.05694 1.07131 1.07632 1.07998 1.08943 1.09070 1.09657 1.09848 1.10150 1.11336 1.11770 1.12163 1.12301 1.13027 1.13591 1.13945 1.14172 1.14613 1.14977 1.15768 1.16336 1.16412 1.17212 1.17894 1.18246 1.18824 1.19488 1.19885 1.20211 1.20801 1.21153 1.21367 1.21549 1.22180 1.22948 1.23194 1.23323 1.23734 1.24387 1.24508 1.24803 1.25384 1.25708 1.26181 1.26497 1.26650 1.27347 1.27672 1.28144 1.28846 1.29131 1.29422 1.30000 1.30126 1.30644 1.31493 1.31861 1.32566 1.32832 1.33059 1.33857 1.34148 1.34488 1.34752 1.34984 1.35560 1.36248 1.36507 1.36642 1.37249 1.37416 1.38170 1.38776 1.38909 1.39158 1.40017 1.40121 1.40777 1.41071 1.41588 1.41940 1.42194 1.42900 1.43469 1.44133 1.44603 1.45050 1.45527 1.45664 1.46013 1.46555 1.47155 1.47513 1.47793 1.48564 1.48829 1.49151 1.49516 1.50047 1.50522 1.51426 1.51723 1.52287 1.53169 1.53588 1.54059 1.54957 1.55143 1.55751 1.56617 1.57197 1.57558 1.58051 1.59033 1.59189 1.59476 1.60008 1.60678 1.61030 1.61545 1.62241 1.62909 1.63811 1.64207 1.65341 1.66127 1.66325 1.67487 1.68059 1.68442 1.68963 1.69206 1.69808 1.71235 1.73030 1.73469 1.74368 1.74854 1.75587 1.76299 1.77075 1.77485 1.78550 1.79570 1.79819 1.80994 1.81790 1.82079 1.82185 1.83010 1.84336 1.85233 1.85466 1.86988 1.87617 1.88393 1.89229 1.90349 1.90436 1.91874 1.92336 1.93493 1.93733 1.94957 1.95208 1.96479 1.97416 1.97652 1.98429 1.99475 1.99863 2.01372 2.01749 2.02662 2.02995 2.04058 2.06111 2.06481 2.07499 2.07786 2.08401 2.08770 2.09823 2.10022 2.11380 2.12199 2.12331 2.13711 2.14624 2.15417 2.16579 2.18048 2.19525 2.19750 2.20569 2.22127 2.22966 2.23302 2.24014 2.24638 2.25149 2.25848 2.27119 2.27862 2.29139 2.29911 2.30326 2.31785 2.32023 2.32788 2.33144 2.35388 2.35794 2.36918 2.37354 2.37720 2.39825 2.40585 2.42358 2.42838 2.43985 2.45175 2.45509 2.47731 2.48108 2.49139 2.50285 2.52276 2.53177 2.53527 2.53641 2.55925 2.56367 2.57985 2.59038 2.59728 2.61619 2.64127 2.66016 2.67547 2.68572 2.70034 2.70973 2.71596 2.72360 2.72506 2.73601 2.75607 2.77144 2.77319 2.77778 2.79957 2.80943 2.81261 2.81554 2.82689 2.83141 2.83396 2.84400 2.85956 2.86250 2.88144 2.88569 2.88774 2.89310 2.90682 2.90864 2.91367 2.92242 2.92725 2.93108 2.93913 2.94220 2.94790 2.96141 2.96319 2.97639 2.97712 2.98464 2.99193 3.00166 3.00826 3.01157 3.02011 3.02405 3.03270 3.03782 3.03982 3.06375 3.06468 3.07051 3.07971 3.08641 3.09372 3.10264 3.10539 3.11779 3.12487 3.13211 3.13977 3.15163 3.15726 3.16202 3.17916 3.18358 3.19087 3.19626 3.19832 3.20229 3.21181 3.22168 3.22598 3.23298 3.24775 3.25222 3.25742 3.26661 3.26972 3.27703 3.27984 3.28619 3.29274 3.29691 3.30600 3.31371 3.32574 3.33505 3.34564 3.34857 3.35324 3.36872 3.37508 3.38218 3.38378 3.39886 3.41010 3.41601 3.42142 3.42720 3.43106 3.43935 3.44012 3.45073 3.46032 3.46893 3.47335 3.48280 3.49398 3.50734 3.51000 3.52081 3.52511 3.52972 3.54235 3.54880 3.55373 3.56448 3.57157 3.58233 3.58574 3.59845 3.60085 3.60982 3.62139 3.62307 3.63313 3.64212 3.66094 3.66527 3.67338 3.67981 3.69146 3.70484 3.71191 3.72099 3.72673 3.72966 3.73915 3.76341 3.76949 3.77929 3.79186 3.79716 3.80710 3.81946 3.81985 3.82322 3.82931 3.84351 3.86184 3.87726 3.88696 3.90528 3.91261 3.92966 3.94128 3.95241 3.95463 3.96948 3.97018 3.98391 3.99371 4.00321 4.01125 4.02121 4.03044 4.04177 4.05372 4.06621 4.07779 4.08254 4.09313 4.10676 4.11444 4.12571 4.13690 4.15372 4.16453 4.17149 4.17793 4.19184 4.19495 4.21325 4.22137 4.22623 4.22900 4.24202 4.24869 4.26191 4.26587 4.27596 4.28546 4.29244 4.30240 4.31065 4.32596 4.32868 4.34161 4.34860 4.35778 4.36590 4.37449 4.38584 4.39230 4.40342 4.41392 4.41603 4.42203 4.42573 4.44067 4.44984 4.46004 4.46424 4.47007 4.47836 4.48600 4.49407 4.49562 4.50689 4.51703 4.52698 4.52985 4.53477 4.54838 4.55636 4.57067 4.57592 4.58105 4.59656 4.61153 4.61466 4.62027 4.65476 4.66356 4.67534 4.67783 4.69160 4.71242 4.71340 4.72178 4.73326 4.73939 4.75219 4.75796 4.76780 4.77489 4.79045 4.80588 4.81323 4.82677 4.84003 4.84799 4.85814 4.87077 4.87181 4.88763 4.90238 4.92414 4.93020 4.94090 4.95301 4.96536 4.97590 4.97668 4.99783 5.00705 5.06741 5.07729 5.09087 5.10990 5.14969 5.16722 5.18616 5.18862 5.20276 5.22696 5.24145 5.26277 5.26452 5.28903 5.33853 5.35099 5.38661 5.39761 5.41667 5.42790 5.44522 5.45965 5.48332 5.55509 5.59841 5.62958 5.65335 5.66740 5.68392 5.72096 5.73019 5.73959 5.74525 5.75813 5.76811 5.78476 5.80528 5.80902 5.82134 5.83305 5.87208 5.89608 5.94991 5.99112 5.99969 6.05723 6.12767 6.19314 6.20744 6.28054 6.33718 6.40716 6.46149 6.52413 6.53044 6.57626 6.60892 6.62044 6.62603 6.63345 6.63960 6.64641 6.68844 6.71515 6.73743 6.75515 6.78546 6.84790 6.87761 6.90083 6.91342 6.94408 7.03459 7.10663 7.11010 7.14942 7.17129 7.18883 7.19357 7.20395 7.20588 7.21995 7.23742 7.27674 7.29675 7.30924 7.31056 7.32274 7.33492 7.34113 7.34366 7.36037 7.37458 7.38075 7.38844 7.40436 7.41784 7.42977 7.43291 7.46034 7.46895 7.47045 7.47458 7.48721 7.49371 7.55998 7.56120 7.57239 7.57980 7.59035 7.59987 7.61870 7.64224 7.65379 7.66317 7.68211 7.68518 7.70050 7.71133 7.73015 7.74183 7.75050 7.77431 7.81062 7.81926 7.87226 7.88344 7.89342 7.90805 7.92940 7.93444 7.93916 7.95322 7.96675 7.98375 7.99862 8.00731 8.01495 8.04453 8.05147 8.06964 8.08556 8.09807 8.13614 8.16537 8.20609 8.22466 8.29245 8.29975 8.34792 8.35328 8.35905 8.40673 8.45001 8.46589 8.49887 8.51031 8.53543 8.54719 8.64528 8.71194 8.84948 8.93002 8.94394 8.99979 9.08009 9.39829 10.15711 10.44563 10.47475 10.50309 10.56921 10.66874 10.76747 10.79339 10.87475 10.95582 11.01992 11.26839 11.42353 11.45087 12.18441 14.44386 14.52445 14.70420 14.88059 15.13644 19.32659 19.34542 19.37864 19.39720 19.41839 19.43313 19.46062 19.47594 19.69486 19.79731 24.14525 24.35569 24.36522 24.38759 24.45587 24.61875 24.66311 24.66934 24.69346 24.81401 24.97055 25.01474 25.16198 25.23834 25.37019 25.42389 25.47401 25.79644 36.12596 36.18621 36.23602 50.49244 67.01837 67.02785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.430430 -0.406950 -0.764787 -0.664655 -0.464817 -0.636005 0.067930 0.005629 -0.394074 -0.437345 -0.312247 -0.490953 0.722030 0.216908 -0.238328 -0.035621 -0.354829 -0.211353 0.691695 0.072379 -0.020033 0.094157 0.974870 -0.057596 0.120825 0.126153 0.150145 0.154202 0.146655 0.146220 0.140003 0.190679 0.153305 0.134689 0.164924 0.131558 0.355255 0.129643 0.205540 0.171507 0.149089 0.153385 0.150649 -0.00000 -3.5976 2.1122 -1.1572 4.3293 -113.0208 -145.7014 -141.6573 2.9613 8.0168 2.3809 20.4390 -12.2415 -8.1975 2.9613 8.0168 2.3809 -151.4716 11.6860 18.9515 -3.2795 -24.4022 -41.7277 -34.4165 14.2170 17.4393 -2.5817 -5623.3108 -2370.6240 -1445.9316 92.4625 233.1345 -51.4426 40.9931 -31.0453 52.9504 -1444.9715 -1290.8383 -653.1230 69.5614 -22.2349 25.4330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_cis/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8992098 RMSD=5.824e-09 Dipole=1.4367595,0.808192,0.4286309 Quadrupole=15.1792943,-9.0642214,-6.1150729,-2.6353595,5.8050882,-1.8236304 PG=C01 [X(C18H19F2N3O1)] 0 0.9541539332 1.4782502663 -1.7343808493 0 1.3731034348 -0.3925529627 -2.8140524871 0 0.5349003832 -2.3421578431 1.2523526685 0 -0.4116685012 -0.7788694901 -0.1407468178 0 4.1288255521 -0.4117137011 0.563049847 0 3.8453244893 0.2286601757 -0.5839055182 0 -1.5930647911 2.2621018095 0.0022533439 0 -1.4390466786 1.9777482851 1.4629429782 0 -2.229637785 1.2361395184 -0.9323226327 0 -2.9557438318 2.5161000219 -0.5896615202 0 -0.8210278663 3.0138322583 2.3710340975 0 -0.0634095866 1.7478111527 2.0416026114 0 -2.708781419 -0.0899386409 -0.4269238914 0 -1.7856721175 -1.0837612908 -0.0289186043 0 -4.0713093618 -0.379973597 -0.354033302 0 -2.2442012154 -2.3231632567 0.4349922724 0 -4.5322607354 -1.61108731 0.1069104641 0 -3.6112852931 -2.5772064351 0.5012488678 0 0.638775184 -1.3889515392 0.4909483592 0 1.9836447918 -0.8058464809 0.2240438109 0 2.5508784269 0.0007612947 -0.8003407714 0 3.050916536 -1.0475369916 1.0726984181 0 1.9660394334 0.5736086076 -2.0420298771 0 5.4780307965 -0.3580851616 1.1046759689 0 -0.7689349504 2.8230604589 -0.4284411178 0 -2.2372445944 1.3804662591 1.8919362888 0 -1.792770106 1.203469983 -1.9281804281 0 -3.8014373751 2.4432812916 0.0851344928 0 -3.0611246744 3.2697123314 -1.3610259184 0 -1.2242733096 3.1289752453 3.3703955235 0 -0.4800977314 3.938147172 1.9175339214 0 0.7826911366 1.827558065 1.3678432939 0 0.0495107941 0.9925286479 2.8103314376 0 -4.7791233774 0.3795410387 -0.6660177953 0 -1.5316340593 -3.0689317907 0.7497849798 0 -5.5964831096 -1.8109224747 0.1556498292 0 -0.2137553005 0.1022592194 -0.5915171447 0 -3.951489349 -3.5405807502 0.8641803202 0 3.0833838046 -1.6273830956 1.9803076603 0 2.7121212466 1.0978154422 -2.6393364841 0 5.7370309323 0.6720966663 1.3526909008 0 5.5176232457 -0.9717397238 2.0034334368 0 6.1836841764 -0.7421401641 0.3674313185