Gaussian 16 GINC-CIBELES2-217 APULGAR Optimization sedaxane_cis CONF1 water EM64L-G16RevC.01 4-Oct-2022 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 scrf=(smd,Solvent=Water) opt freq 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:1.4508,2.3474,-.6423;.975,.8313,-2.1725;.4854,-1.7015,1.7731;-.3163,-.8308,-.1902;4.2537,-.659,.4352;3.9503,.2866,-.4785;-1.7131,2.2319,-.1735;-1.7145,2.0598,1.3154;-2.2017,1.1046,-1.0758;-3.0137,2.37,-.9264;-1.0982,3.1144,2.2048;-.4216,1.7728,2.0434;-2.648,-.1933,-.4792;-1.6929,-1.126,-.0159;-4.0032,-.5137,-.3403;-2.1021,-2.3331,.5647;-4.416,-1.7085,.2513;-3.46,-2.6169,.7064;.6746,-1.0893,.7092;2.0457,-.6532,.3518;2.6168,.2987,-.5417;3.1536,-1.236,.956;2.0099,1.3462,-1.4076;5.6466,-.9648,.7357;-.8622,2.7872,-.5565;-2.5988,1.563,1.7077;-1.6522,1.0093,-2.0113;-3.9292,2.3165,-.3436;-3.0612,3.0467,-1.7744;-1.5855,3.3414,3.1489;-.6352,3.971,1.7211;.4835,1.7387,1.4466;-.4434,1.0695,2.8707;-4.7444,.1948,-.6967;-1.3573,-3.0411,.9031;-5.4747,-1.927,.3526;-.0803,-.2327,-.9713;-3.7649,-3.5535,1.1632;3.2124,-2.0187,1.6966;2.7394,1.7951,-2.084;6.1625,-.0527,1.0399;5.6727,-1.69,1.5483;6.134,-1.3834,-.1472; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4227880/Gau-18991.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4227880/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF1 water 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) 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 1.3787 1.3861 1.242 1.4186 1.3629 1.0117 1.3495 1.3469 1.4574 1.3351 1.4988 1.5244 1.5091 1.0858 1.5109 1.5112 1.0875 1.5109 1.4966 1.0892 1.0867 1.0859 1.5112 1.0864 1.0872 1.0847 1.086 1.4131 1.3995 1.4006 1.3957 1.0854 1.3944 1.0819 1.3951 1.0857 1.0858 1.4826 1.425 1.3901 1.4884 1.0792 1.0914 1.0912 1.0895 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 125.8027 116.3695 116.8731 112.2342 120.1007 127.6554 105.2444 120.1835 120.355 114.1939 114.8718 116.9082 120.2773 119.9723 114.2987 115.9894 115.7935 120.0654 114.2926 121.7807 115.424 114.6459 116.9992 118.9714 117.6841 117.9204 114.3682 118.321 117.5005 118.6237 117.4686 114.3953 117.0525 118.215 117.4039 118.9855 114.5484 120.1018 121.7951 118.0943 118.5763 120.9122 120.4825 121.6303 118.635 119.7324 120.135 119.5096 120.3553 119.5386 120.0166 120.4447 120.109 119.4605 120.4273 123.2331 119.4947 117.2293 135.915 120.5999 103.4843 111.3819 116.1799 132.1808 107.6532 122.1117 130.2274 105.8624 110.7026 108.4417 111.3501 108.0488 112.1781 109.5082 108.4478 109.9006 109.6999 109.5591 109.7077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 140.9472 -41.0051 -27.4691 150.5786 4.6571 -177.7426 173.0215 -9.3782 -0.4381 178.5146 0.4619 179.5468 -178.3937 0.6912 55.8141 175.4956 -64.582 -125.4103 -5.7288 114.1935 0.2449 175.1338 173.5822 102.9433 -41.3 -115.986 173.3751 29.1318 30.9525 -39.6864 176.0704 -1.7501 -143.9289 140.6423 -1.5365 -1.2891 142.9433 -147.3689 -3.1365 142.175 -1.8728 -2.3838 -146.4316 2.2567 -141.1997 145.9922 2.5359 1.6251 -142.019 148.5198 4.8757 -76.5746 102.3257 -147.3903 31.51 65.4791 -115.6206 -145.0132 0.2916 -0.5202 144.7846 -3.0424 178.9013 178.0171 -0.0393 -178.1447 1.3102 0.7769 -179.7683 -178.8524 1.2511 -0.8418 179.2617 -0.6282 179.5211 179.9228 0.0721 1.0004 -179.6516 -179.1039 0.244 -0.2746 -179.6162 179.5755 0.2339 -161.358 19.0308 20.948 -158.6632 -179.6361 6.5575 0.0197 -173.7867 179.4419 0.4571 -0.2799 -179.2647 -105.8555 136.6637 15.4266 67.717 -49.7639 -171.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2148.1605855983 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= 1.47D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.14D-07 NBFU= 639 Berny optimization. local minimum Step number 20 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00306 0.00625 0.01065 0.01117 0.01271 0.01374 0.01598 0.01656 0.01777 0.01845 0.01904 0.01951 0.02015 0.02115 0.02117 0.02142 0.02149 0.02156 0.02205 0.02228 0.02271 0.02287 0.02616 0.02909 0.02997 0.03000 0.03074 0.03265 0.03399 0.03569 0.03802 0.04074 0.04803 0.06146 0.06309 0.07609 0.07763 0.07817 0.09674 0.10042 0.10258 0.10481 0.10800 0.10961 0.11223 0.14623 0.15390 0.15643 0.15882 0.15972 0.15984 0.15987 0.16002 0.16003 0.16009 0.16027 0.16043 0.16135 0.16371 0.17213 0.18636 0.21697 0.21902 0.22853 0.23635 0.23804 0.24102 0.24415 0.24671 0.24925 0.25036 0.25297 0.25443 0.25757 0.26740 0.27693 0.28448 0.29340 0.30875 0.31190 0.32400 0.32665 0.33603 0.33935 0.34326 0.34596 0.34661 0.34854 0.34953 0.35002 0.35116 0.35175 0.35220 0.35249 0.35277 0.35298 0.35308 0.35384 0.35509 0.35580 0.36031 0.36136 0.37213 0.37515 0.39900 0.41577 0.42730 0.43927 0.44611 0.45167 0.45804 0.46095 0.46623 0.47316 0.48344 0.48980 0.51779 0.52811 0.53862 0.57575 0.83732 0.89721 -7.74227307e-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 2.61508 2.62777 2.34304 2.68765 2.56766 1.90954 2.54315 2.54085 2.75724 2.51869 2.82732 2.87682 2.85262 2.04970 2.85583 2.85323 2.05099 2.85458 2.82545 2.05458 2.04934 2.04813 2.85843 2.04879 2.05017 2.04897 2.04758 2.66270 2.64280 2.64060 2.63386 2.04779 2.63112 2.04335 2.63416 2.04867 2.04844 2.80063 2.69119 2.62620 2.80995 2.03637 2.05635 2.05955 2.05605 2.05984 2.18816 2.02797 2.05584 1.95608 2.09945 2.22760 1.84236 2.10688 2.10384 1.98932 2.00369 2.03527 2.08696 2.08648 2.00356 2.02607 2.02408 2.10833 1.99358 2.12646 2.01627 1.99204 2.03958 2.07462 2.05147 2.05836 2.00066 2.06403 2.04774 2.06393 2.05263 2.00212 2.04422 2.06271 2.05503 2.06686 2.00116 2.09847 2.12606 2.05865 2.07477 2.10117 2.10672 2.12194 2.07335 2.08787 2.09729 2.08615 2.09973 2.08893 2.09372 2.10052 2.09268 2.08772 2.10273 2.14147 2.08394 2.05738 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-0.00026 -0.00025 -0.00010 0.00001 0.00008 0.00019 0.00004 0.00007 -0.00002 -0.00004 -0.00005 -0.00007 0.00009 0.00009 0.00009 0.00013 0.00013 0.00013 -0.00005 -0.00000 -0.00011 -0.00011 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00013 -0.00016 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00031 -0.00033 -0.00030 -0.00032 -0.00033 -0.00035 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00008 0.00007 -0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00008 -0.00010 -0.00012 -0.00003 -0.00005 -0.00006 2.61509 2.62773 2.34305 2.68766 2.56763 1.90953 2.54315 2.54085 2.75723 2.51868 2.82732 2.87684 2.85263 2.04970 2.85582 2.85322 2.05098 2.85456 2.82545 2.05457 2.04934 2.04813 2.85842 2.04879 2.05017 2.04898 2.04758 2.66270 2.64280 2.64060 2.63385 2.04779 2.63111 2.04335 2.63416 2.04867 2.04844 2.80064 2.69119 2.62619 2.80998 2.03637 2.05635 2.05955 2.05605 2.05984 2.18818 2.02798 2.05584 1.95608 2.09945 2.22760 1.84236 2.10689 2.10382 1.98934 2.00369 2.03526 2.08694 2.08647 2.00354 2.02609 2.02412 2.10831 1.99358 2.12646 2.01627 1.99204 2.03956 2.07464 2.05148 2.05838 2.00064 2.06401 2.04777 2.06392 2.05267 2.00210 2.04421 2.06273 2.05502 2.06686 2.00116 2.09846 2.12608 2.05864 2.07479 2.10114 2.10673 2.12193 2.07335 2.08787 2.09729 2.08614 2.09975 2.08894 2.09372 2.10051 2.09267 2.08774 2.10272 2.14148 2.08394 2.05738 2.37089 2.10693 1.80536 1.94049 2.02322 2.31768 1.88047 2.12901 2.27362 1.83405 1.93955 1.89034 1.94355 1.88535 1.96519 1.91203 1.89078 1.91368 1.91525 1.91628 1.91563 2.36428 -0.81182 -0.61283 2.49426 0.05520 -3.11639 3.02994 -0.14165 -0.00463 3.12645 0.00483 3.13377 -3.12530 0.00364 1.03646 3.12531 -1.06761 -2.11744 -0.02859 2.06167 0.00264 3.08814 3.07488 1.84820 -0.67772 -1.97335 3.08316 0.55724 0.57956 -0.64711 3.11015 -0.02680 -2.50868 2.46358 -0.01830 -0.03527 2.48411 -2.57345 -0.05408 2.49292 -0.02550 -0.03010 -2.54852 0.02130 -2.48742 2.54027 0.03155 0.04690 -2.46553 2.59653 0.08410 -1.35349 1.78518 -2.59716 0.54152 1.12892 -2.01559 -2.53115 0.00224 -0.00478 2.52861 -0.03503 3.14119 3.10937 0.00239 -3.12709 0.00575 0.01166 -3.13870 -3.12239 0.01354 -0.01593 3.11999 -0.01214 3.13513 3.13828 0.00237 0.01552 -3.13747 -3.12036 0.00984 -0.00167 -3.13177 3.13422 0.00412 -2.87251 0.26919 0.29806 -2.84343 -3.14137 0.06899 0.00014 -3.07269 3.13863 0.01110 -0.00289 -3.13042 -1.92312 2.32178 0.20112 1.14718 -0.89111 -3.01178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001740 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.710730e-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 1.3838 1.3906 1.2399 1.4222 1.3587 1.0105 1.3458 1.3446 1.4591 1.3328 1.4962 1.5223 1.5095 1.0847 1.5112 1.5099 1.0853 1.5106 1.4952 1.0872 1.0845 1.0838 1.5126 1.0842 1.0849 1.0843 1.0835 1.409 1.3985 1.3973 1.3938 1.0836 1.3923 1.0813 1.3939 1.0841 1.084 1.482 1.4241 1.3897 1.487 1.0776 1.0882 1.0899 1.088 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 125.3723 116.1939 117.7909 112.075 120.2895 127.6322 105.5597 120.7155 120.5411 113.9797 114.8032 116.6121 119.5739 119.5463 114.7958 116.0855 115.9715 120.7986 114.224 121.837 115.5235 114.1353 116.8592 118.8669 117.5407 117.9356 114.6294 118.2602 117.3267 118.2548 117.6073 114.713 117.1252 118.1847 117.7447 118.4225 114.658 120.2334 121.8142 117.9522 118.8756 120.3884 120.706 121.578 118.7942 119.626 120.1661 119.5273 120.3058 119.6867 119.9614 120.3511 119.9015 119.6178 120.4775 122.6974 119.401 117.8794 135.8421 120.7181 103.4397 111.1819 115.9236 132.7912 107.7429 121.9835 130.2688 105.0825 111.129 108.3088 111.3557 108.0214 112.599 109.5507 108.3335 109.6459 109.7363 109.7949 109.7574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 135.4682 -46.5097 -35.0976 142.9246 3.1686 -178.5567 173.5982 -8.127 -0.2675 179.1281 0.2774 179.554 -179.0636 0.213 59.3796 179.0617 -61.1749 -121.3277 -1.6456 118.1178 0.1538 176.9372 176.184 105.9003 -38.8229 -113.057 176.6593 31.9361 33.2142 -37.0695 178.2073 -1.5335 -143.7357 141.1532 -1.049 -2.0214 142.3303 -147.4485 -3.0968 142.8325 -1.463 -1.7274 -146.0229 1.221 -142.5171 145.5466 1.8084 2.6874 -141.2639 148.7689 4.8176 -77.5318 102.3025 -148.7888 31.0455 64.7012 -115.4645 -145.023 0.1302 -0.2719 144.8812 -2.0064 179.978 178.153 0.1374 -179.1704 0.3279 0.6675 -179.8342 -178.8984 0.7768 -0.9128 178.7624 -0.6951 179.6297 179.8107 0.1355 0.889 -179.7637 -178.7837 0.5636 -0.0961 -179.4377 179.5778 0.2362 -164.5873 15.4194 17.0792 -162.9142 -179.9884 3.9548 0.0057 -176.0511 179.8304 0.6346 -0.1648 -179.3607 -110.1817 133.0339 11.5299 65.7299 -51.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0492081061 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.206000 0.000000 4.812501 4.714091 0.000000 3.664493 2.891320 2.292457 0.000000 4.249172 4.446401 4.132403 4.615759 0.000000 3.243615 3.466801 4.585626 4.419934 1.349451 0.000000 3.200557 3.630927 4.908651 3.366302 6.658111 5.995949 0.000000 3.732883 4.572515 4.381371 3.546484 6.617046 6.200942 1.498845 0.000000 3.882465 3.371806 4.817819 2.843445 6.860430 6.234849 1.524361 2.620621 0.000000 4.473579 4.453052 6.009020 4.250085 7.990179 7.282712 1.509116 2.609622 1.510858 0.000000 3.897658 5.354545 5.087968 4.681054 6.783287 6.378381 2.610171 1.510916 4.002365 3.745332 0.000000 3.324061 4.539903 3.600917 3.432044 5.509869 5.261415 2.606406 1.511185 3.653003 3.986876 1.511210 0.000000 4.825174 4.128369 4.143195 2.434538 6.977563 6.615764 2.617088 3.027952 1.496554 2.627557 4.532792 3.896866 0.000000 4.726485 3.949585 2.876971 1.418605 5.981896 5.835666 3.361663 3.452849 2.521458 3.846456 4.823489 3.776211 1.413086 0.000000 6.166333 5.472524 5.101532 3.703596 8.294516 7.994893 3.579218 3.821356 2.530841 3.104543 5.299012 4.872148 1.399463 2.412026 0.000000 5.998948 5.193660 2.924796 2.452686 6.573825 6.677037 4.640676 4.473431 3.810390 5.017325 5.776954 4.676426 2.442657 1.400628 2.782765 0.000000 7.188122 6.433396 5.132269 4.215802 8.734932 8.631847 4.797232 4.757225 3.818119 4.470782 6.171277 5.593420 2.440361 2.797552 1.395746 2.417154 0.000000 7.111931 6.312460 4.188317 3.725129 7.962876 8.046543 5.228495 5.028871 4.313839 5.266362 6.377403 5.503513 2.817598 2.422250 2.411317 1.394444 1.395114 0.000000 3.773613 3.476050 1.242003 1.362877 3.615285 3.746231 4.184581 3.998980 4.033908 5.314600 4.801133 3.342673 3.640690 2.476271 4.828516 3.045937 5.148514 4.407721 0.000000 3.216471 3.118031 2.356621 2.429895 2.209547 2.280380 4.767437 4.735776 4.813371 6.030810 5.245230 3.851571 4.788860 3.786268 6.090006 4.480151 6.548121 5.856157 1.482551 0.000000 2.359419 2.374577 3.728549 3.162677 2.133261 1.335056 4.756160 5.030919 4.914565 6.011690 5.410425 4.252981 5.288136 4.569409 6.672729 5.515295 7.356526 6.854618 2.695095 1.424981 0.000000 4.277280 4.336772 2.829116 3.676737 1.346940 2.238488 6.081753 5.889824 6.187624 7.388000 6.210001 4.797720 6.066831 4.944252 7.309116 5.383268 7.617080 6.760862 2.495660 1.390061 2.210567 0.000000 1.378656 1.386053 4.661488 3.410679 3.528610 2.398143 4.020977 4.668495 4.231568 5.149352 5.082929 4.243085 4.992807 4.664633 6.384020 5.859651 7.305858 7.077751 3.492194 2.663497 1.488401 3.682721 0.000000 5.520327 5.788512 5.315673 6.035792 1.457382 2.432618 8.075305 7.979284 8.316221 9.427783 8.018138 6.784379 8.418507 7.379582 9.720068 7.870386 10.101649 9.255223 4.973622 3.634639 3.522444 2.517270 4.812456 0.000000 2.356048 3.132473 5.233738 3.677314 6.247577 5.423963 1.085835 2.181641 2.212473 2.222533 2.790583 2.825367 3.475404 4.036742 4.561632 5.386291 5.787380 6.127639 4.357878 4.595363 4.277445 5.882282 3.324150 7.623109 0.000000 4.747301 5.325674 4.491489 3.813398 7.315220 7.021299 2.184190 1.087507 2.848748 2.786024 2.214859 2.212817 2.805213 3.319947 3.237191 4.090576 4.015770 4.383610 4.329712 5.321735 5.818954 6.441254 5.567011 8.678708 3.104963 0.000000 3.646017 2.638151 5.122520 2.913332 6.606663 5.853200 2.208194 3.489232 1.089192 2.209526 4.744870 4.305586 2.187577 2.922807 3.261768 4.243844 4.488314 4.878913 4.149609 4.692853 4.570468 6.078053 3.726775 8.044574 2.429299 3.877320 0.000000 5.388436 5.440813 6.333567 4.794037 8.741862 8.137923 2.224253 2.779094 2.233641 1.086685 3.891677 4.277427 2.821166 4.118179 2.831155 5.077643 4.097780 5.065714 5.822617 6.708394 6.852844 8.029731 6.111218 10.179774 3.110222 2.558414 3.110498 0.000000 4.704186 4.621425 6.907153 5.007941 8.492473 7.645845 2.245912 3.512086 2.235687 1.085895 4.437544 4.813091 3.513610 4.730260 3.952170 5.944163 5.343260 6.195906 6.101682 6.655105 6.427365 8.026279 5.361213 9.910516 2.527114 3.813128 2.488419 1.825871 0.000000 4.957821 6.416633 5.622452 5.492489 7.580421 7.289294 3.505030 2.240658 4.819792 4.426217 1.086389 2.244323 5.175459 5.475829 5.734227 6.256573 6.473754 6.706772 5.539929 6.079913 6.366881 6.944095 6.137485 8.756089 3.815745 2.503276 5.663087 4.329027 5.148133 0.000000 3.545845 5.254536 5.782362 5.178051 6.855021 6.280062 2.788485 2.232037 4.300289 3.902527 1.087226 2.231939 5.121884 5.487709 5.975384 6.575007 6.979390 7.239446 5.324094 5.517690 5.401967 6.484865 4.865659 8.049447 2.576867 3.107120 4.872029 4.225008 4.354145 1.827020 0.000000 2.381125 3.763322 3.455647 3.149791 4.581029 4.222896 2.773667 2.225185 3.738311 4.273198 2.229222 1.084749 4.153026 3.883549 5.328895 4.903327 6.108811 5.922020 2.928781 3.059389 3.252334 4.027281 3.260406 5.871217 2.631142 3.098310 4.129234 4.796980 4.964984 3.122038 2.511990 0.000000 4.190736 5.244245 3.121851 3.605045 5.566169 5.579839 3.497186 2.239413 4.320569 4.766069 2.248073 1.086025 4.204323 3.835860 5.048683 4.432450 5.510012 5.231970 3.253077 3.938032 4.647949 4.681928 4.939526 6.766437 3.856352 2.498310 5.029790 4.902766 5.686717 2.557932 3.126801 1.826202 0.000000 6.558753 5.940917 6.086574 4.573430 9.109049 8.697899 3.689480 4.087443 2.727015 2.789207 5.498809 5.355745 2.143022 3.394016 1.085422 3.868183 2.151499 3.394679 5.743697 6.922677 7.363538 8.194946 6.888486 10.553087 4.670277 3.500926 3.457376 2.300204 3.482466 5.887929 6.081989 5.857308 5.655890 0.000000 6.269807 5.467597 2.438710 2.676627 6.113666 6.415126 5.393597 5.130028 4.670782 5.947339 6.297017 5.034859 3.418597 2.150589 3.864579 1.081885 3.399457 2.154008 2.824153 4.193681 5.388474 4.859039 5.993829 7.307088 6.028703 4.835975 4.998703 6.072339 6.865369 6.769944 7.096516 5.150804 4.648027 4.949981 0.000000 8.199028 7.455439 6.131216 5.301468 9.811030 9.717109 5.632377 5.564310 4.684429 5.114422 6.928237 6.486992 3.418775 3.883276 2.154793 3.403592 1.085745 2.158760 6.216313 7.627550 8.439576 8.676997 8.356542 11.169389 6.657775 4.720988 5.368644 4.569584 5.923403 7.120495 7.751163 7.080603 6.374463 2.477207 4.300816 0.000000 3.018233 1.920587 3.163749 1.011736 4.576387 4.093715 3.062194 3.627014 2.509940 3.921819 4.725135 3.636905 2.614750 2.076297 3.983257 3.295224 4.740375 4.463315 2.031646 2.539171 2.782338 3.896098 2.655605 6.020533 3.146979 4.091962 2.257248 4.659070 4.503907 5.658221 5.022747 3.170263 4.072897 4.691656 3.609888 5.807163 0.000000 8.079949 7.267801 4.676276 4.597602 8.556090 8.773102 6.282413 5.978081 5.399572 6.326090 7.256586 6.349985 3.903383 3.402497 3.399763 2.147741 2.158628 1.085808 5.097828 6.544787 7.646781 7.299374 7.997825 9.770391 7.182523 5.275941 5.946546 6.062603 7.258608 7.498863 8.168554 6.792454 5.943114 4.297487 2.475242 2.495174 5.400057 0.000000 5.257059 5.300813 2.746480 4.174097 2.127009 3.254234 6.769498 6.407304 6.837730 8.056384 6.722243 5.263266 6.512404 5.271824 7.647246 5.442848 7.770389 6.771986 2.877444 2.243755 3.276456 1.079157 4.733356 2.821151 6.691495 6.826315 6.825150 8.599993 8.778656 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4.920284 5.681427 2.541583 3.120494 1.824823 0.000000 6.473733 6.180565 5.999956 4.575829 9.106499 8.726442 3.689280 4.100705 2.727609 2.783816 5.493102 5.401556 2.142434 3.387657 1.083645 3.861947 2.147125 3.390969 5.709945 6.916938 7.398874 8.169325 6.975697 10.546310 4.666463 3.526286 3.455966 2.293801 3.473853 5.878531 6.047555 5.904260 5.732043 0.000000 6.206257 5.383823 2.542803 2.665134 6.112046 6.379606 5.416067 5.193800 4.664662 5.951185 6.412197 5.190892 3.413689 2.147343 3.859457 1.081297 3.393999 2.151091 2.856638 4.192557 5.350858 4.882964 5.932369 7.315824 6.052282 4.864709 4.973078 6.078052 6.858781 6.880193 7.208322 5.321683 4.849246 4.943071 0.000000 8.129023 7.561030 6.086622 5.295490 9.797873 9.714580 5.642403 5.606985 4.679041 5.111896 6.974648 6.587659 3.414005 3.873548 2.151081 3.396745 1.084109 2.155353 6.196589 7.616108 8.443204 8.656131 8.384921 11.154704 6.663328 4.767463 5.351047 4.572607 5.911443 7.167140 7.769399 7.180564 6.521164 2.470885 4.294073 0.000000 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4.632289 7.179509 0.000000 2.011278 2.013462 5.686604 4.462851 3.819613 2.505083 5.135095 5.883935 5.248349 6.137217 6.271400 5.458065 6.053644 5.727943 7.425313 6.874772 8.346855 8.104958 4.523511 3.526358 2.153780 4.308644 1.088176 4.889320 4.359720 6.776107 4.571504 7.149199 6.192328 7.323577 5.974609 4.450027 6.131286 7.900602 6.943362 9.389317 3.668971 9.001093 5.385380 0.000000 5.624103 6.170039 5.923014 6.632291 2.093079 2.729864 8.207993 8.021793 8.666772 9.630580 7.883881 6.738685 8.906612 7.982845 10.227860 8.574396 10.698194 9.940646 5.574260 4.205968 3.909125 3.212566 5.039379 1.089869 7.679834 8.757254 8.455364 10.371581 10.085001 8.559108 7.869907 5.837371 6.718268 10.998730 8.095035 11.763663 6.582803 10.508623 3.566572 5.007080 0.000000 6.301001 6.472321 5.176982 6.303734 2.076376 3.311765 8.463074 8.144359 8.737127 9.851509 8.197733 6.866262 8.673990 7.550071 9.899911 7.863257 10.143985 9.204272 5.099186 3.953885 4.201289 2.622645 5.598292 1.088014 8.143499 8.697420 8.605810 10.492860 10.447029 8.797187 8.412691 6.114680 6.610859 10.786416 7.202992 11.179548 6.479306 9.616675 2.477170 5.814062 1.781138 0.000000 6.021873 5.912051 5.981575 6.516288 2.094385 2.743261 8.657899 8.642295 8.812597 9.967992 8.795942 7.513160 8.917361 7.873608 10.219345 8.341400 10.589141 9.726769 5.552078 4.191249 3.907729 3.197197 5.068680 1.090023 8.194656 9.303976 8.464902 10.745170 10.412767 9.550276 8.856792 6.604218 7.487470 11.056779 7.750597 11.655405 6.437331 10.223304 3.539965 4.990708 1.783422 1.781495 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:-1.3315,2.2618,.8012;-1.1263,.8266,2.459;-.4685,-1.9911,-1.3161;.3026,-.89,.5268;-4.2461,-.6899,-.2951;-3.955,.3053,.5628;1.7922,2.0722,-.1646;1.757,1.6086,-1.5867;2.2574,1.1404,.9457;3.1099,2.3162,.5303;1.2095,2.5248,-2.6566;.4297,1.2987,-2.2362;2.6571,-.2687,.6454;1.6737,-1.2525,.4204;3.9993,-.6552,.5745;2.0361,-2.5722,.1385;4.3665,-1.9665,.2774;3.3802,-2.9267,.0579;-.6755,-1.2473,-.346;-2.0476,-.7484,-.0914;-2.6294,.2832,.6994;-3.1435,-1.3378,-.7103;-2.0464,1.3492,1.5568;-5.6317,-.9653,-.6599;.9716,2.728,.1057;2.5889,.9761,-1.8799;1.7194,1.2598,1.8829;4.0096,2.1074,-.038;3.1928,3.1509,1.2166;1.6871,2.5205,-3.6298;.8344,3.4922,-2.3396;-.4611,1.4482,-1.6363;.3783,.4604,-2.9208;4.7668,.0898,.7479;1.2657,-3.316,-.0112;5.4151,-2.236,.2232;.0763,-.2033,1.2328;3.6513,-3.9523,-.1651;-3.1934,-2.1682,-1.3953;-2.802,1.8909,2.1222;-6.0711,-.0796,-1.1183;-5.6413,-1.7897,-1.3699;-6.1976,-1.2394,.2305; 0.3770970 0.1731189 0.1516549 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= 664 662 663 663 664 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= 1.52D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-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= 662 662 662 662 662 MxSgAt= 43 MxSgA2= 43. 1 -1.99283839e+00 1.77442680e-01 8.53279608e-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 -0.000850273 0.001842084 -0.000466121 -0.001276412 0.000763354 -0.001628460 0.000483880 0.002516187 -0.003472934 0.002052088 -0.000756705 0.003015210 -0.001256399 0.000795415 -0.000560768 -0.003392906 -0.002755108 0.002187717 0.001140120 0.000514169 0.000468580 -0.001090101 -0.000927961 -0.000487847 0.000241065 -0.000168899 -0.000336898 -0.001474286 0.000749487 -0.000278894 -0.000399680 0.002199475 0.000724564 0.000848993 -0.001601792 0.000099978 0.000045312 -0.001069046 0.000478233 -0.002647584 -0.000392644 -0.000251368 0.000460583 -0.000102707 -0.000100562 -0.000346073 0.001041611 -0.000402736 0.000633896 0.000309765 -0.000123095 0.000243393 -0.000018142 -0.000214794 -0.001141963 -0.000816265 -0.000000298 0.001519788 -0.000304823 0.000466474 0.000067563 0.000329756 0.001018945 0.001461736 0.000844882 -0.001362598 0.007353173 -0.001660060 -0.001037545 0.001960999 -0.000481359 0.000495995 -0.001639995 -0.000450886 0.000501138 0.001273791 0.000733149 -0.000071434 -0.001121732 -0.000135734 0.001297900 0.001311191 -0.000110738 -0.000614236 0.000350454 -0.000868751 0.000998396 0.000571039 -0.000612092 -0.001144785 -0.000611842 -0.001273622 0.000310600 -0.001373196 0.000048178 0.001061159 -0.000363207 0.001440122 -0.000779204 0.000662535 -0.000836304 0.000583420 -0.001130918 0.000284151 -0.000648246 0.001145924 0.000186780 -0.000122774 -0.001041039 -0.001009019 0.000720837 0.000315470 0.001030971 -0.000486794 0.000274728 0.000801251 -0.000836979 -0.001836914 -0.000159969 0.001025046 -0.000620753 -0.000773624 -0.000093667 -0.000132322 0.000610692 -0.000667280 -0.000670125 0.000244768 0.000736125 0.007353173 0.001267008 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.84066630037 -1136.84066694048 -0.000000640101 -1136.84066694139 -0.000000000919 -1136.84066694704 -0.000000005644 -1136.84066694699 0.000000000049 -1136.84066694710 -0.000000000114 -1136.84066694694 0.000000000161 -1136.84066695 7 1.132197293204e+03 -6.932705919299e+03 2.525734592771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 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) PT102964.600S Tue Oct 4 13:04:46 2022 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 -0.084240 -0.110503 -0.445902 0.133318 0.072291 -0.154047 0.113115 -0.122026 -0.724004 -0.658516 -0.441497 -0.396150 1.083793 0.325464 -0.350759 -0.048807 -0.504870 -0.399887 -0.482812 0.989886 -0.778092 -0.055918 -0.263244 -0.281252 0.178003 0.174864 0.208549 0.162583 0.169487 0.165885 0.163503 0.191637 0.175769 0.161201 0.170441 0.162206 0.296890 0.164407 0.190755 0.254932 0.201563 0.188955 0.203029 -0.00000 -24.70610 -24.69920 -19.10444 -14.41486 -14.35711 -14.35492 -10.35077 -10.29877 -10.22845 -10.22537 -10.22144 -10.20850 -10.19956 -10.18873 -10.17811 -10.17637 -10.17496 -10.17491 -10.17391 -10.17330 -10.17228 -10.16515 -10.16263 -10.16065 -1.26715 -1.21018 -1.08021 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0.70911 0.71355 0.71467 0.72316 0.72710 0.72782 0.73839 0.74007 0.74234 0.75040 0.75326 0.75772 0.76477 0.77315 0.77438 0.77800 0.78511 0.79439 0.80570 0.81254 0.81586 0.82020 0.82393 0.82855 0.83535 0.84055 0.85526 0.85734 0.86362 0.86832 0.87255 0.87623 0.88428 0.89906 0.90202 0.90966 0.91719 0.92599 0.93136 0.94699 0.95301 0.95636 0.97010 0.97412 0.97820 0.98594 0.98976 1.01003 1.01990 1.02430 1.03414 1.04830 1.05257 1.05638 1.06904 1.07141 1.08220 1.08990 1.10947 1.11499 1.12089 1.12461 1.13949 1.14449 1.15896 1.17061 1.17849 1.19306 1.22024 1.23115 1.24808 1.25179 1.26703 1.27270 1.28379 1.29412 1.30393 1.31176 1.32147 1.33497 1.34616 1.35280 1.35594 1.36639 1.38056 1.39901 1.40893 1.41875 1.42979 1.43931 1.44097 1.44626 1.46564 1.47141 1.48139 1.49614 1.50233 1.50534 1.51424 1.51631 1.52022 1.53123 1.54205 1.54396 1.54508 1.55804 1.55985 1.56758 1.57290 1.57742 1.57952 1.58159 1.59533 1.60489 1.61193 1.61569 1.62102 1.63307 1.63790 1.64185 1.64641 1.65558 1.66678 1.67111 1.67506 1.68059 1.68586 1.70676 1.71675 1.72859 1.73804 1.74669 1.75082 1.75722 1.75817 1.76605 1.77209 1.78238 1.78835 1.79999 1.80957 1.81435 1.82281 1.82429 1.84615 1.85520 1.86224 1.86965 1.87726 1.88468 1.89180 1.90305 1.90930 1.91948 1.92506 1.92650 1.93713 1.93907 1.95441 1.95825 1.97350 1.98752 1.99076 2.00183 2.00811 2.02185 2.02813 2.03212 2.04293 2.05168 2.05355 2.06407 2.07336 2.07731 2.08146 2.09016 2.09455 2.10508 2.13870 2.14589 2.16425 2.16626 2.18430 2.19212 2.19690 2.20568 2.20848 2.22055 2.23740 2.23897 2.26848 2.27246 2.29676 2.31132 2.32191 2.33573 2.35127 2.35988 2.37470 2.38039 2.39603 2.39720 2.41905 2.42643 2.44640 2.45700 2.47155 2.47388 2.48042 2.48381 2.48527 2.50925 2.51974 2.53653 2.54034 2.57155 2.59428 2.59623 2.60959 2.61532 2.63996 2.64872 2.65383 2.66867 2.67711 2.68371 2.69421 2.71276 2.72062 2.72446 2.72995 2.73585 2.75260 2.75871 2.76159 2.76650 2.78009 2.78886 2.79397 2.79911 2.81049 2.82072 2.83680 2.84388 2.85521 2.86027 2.87260 2.88132 2.88734 2.89404 2.90961 2.91209 2.91883 2.93273 2.93782 2.94499 2.95118 2.96132 2.96470 2.97540 2.98864 3.00799 3.02507 3.02775 3.03572 3.05181 3.05670 3.06940 3.07863 3.10810 3.12800 3.14715 3.17395 3.18462 3.19295 3.22241 3.24079 3.25728 3.30702 3.33486 3.35224 3.36770 3.38041 3.39131 3.42446 3.43839 3.46590 3.48600 3.51454 3.54995 3.57526 3.58000 3.58912 3.61423 3.62710 3.63578 3.67914 3.68702 3.73079 3.73456 3.75749 3.77630 3.78416 3.79835 3.82433 3.83256 3.85320 3.85833 3.88811 3.89827 3.94297 3.97344 4.00745 4.01100 4.03575 4.05767 4.07333 4.08038 4.10984 4.13798 4.15243 4.19618 4.22117 4.30186 4.36771 4.37697 4.44634 4.54395 4.60348 4.65531 4.77194 4.85241 4.89361 4.89876 4.98961 5.10949 5.14058 5.29802 5.43748 5.81865 6.38578 6.39498 6.43868 6.49611 6.58890 6.68555 23.62074 23.68004 23.76416 23.87404 23.88550 23.89736 23.92583 23.93212 23.93909 23.95283 23.97163 23.98590 24.01680 24.02350 24.07603 24.10055 24.10839 24.19264 35.50842 35.57286 35.66205 50.04976 66.77924 66.82716 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 -0.094353 -0.121071 -0.455209 0.108670 0.065298 -0.139824 0.112961 -0.135818 -0.686985 -0.673989 -0.424845 -0.406778 1.076238 0.322518 -0.369710 -0.054447 -0.509965 -0.372913 -0.424719 0.960040 -0.844735 -0.030946 -0.199256 -0.279987 0.177754 0.175730 0.205363 0.162515 0.169105 0.166634 0.164540 0.188848 0.178563 0.161135 0.168109 0.162403 0.296578 0.164531 0.189627 0.254268 0.203088 0.188778 0.202255 -0.00000 -1.96586271e+00 1.45069829e-01 5.91627867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9967 0.3687 1.5038 5.2311 -98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052 29.6315 -12.0118 -17.6197 10.6471 6.0517 1.8052 -185.2781 1.8233 18.9328 -19.9820 -66.6498 -40.6685 -30.4964 22.4607 19.8858 -10.1161 -5259.0481 -2367.9819 -1330.1803 265.6607 226.2857 -52.7674 72.6932 -52.9948 56.1060 -1373.7324 -1314.0068 -649.7562 105.7665 -0.8181 26.6514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8406669 6.117E-9 5.127E-6 21.6513304,-9.0422099,-12.6091205,-8.0102915,5.455351,-2.0881896 C01 [X(C18H19F2N3O1)] 1.9610588 -0.0214307 -0.6240785 0.000005168 -0.000006238 -0.000004416 0.000005294 0.000001743 0.000000037 0.000000559 0.000001714 0.000002940 0.000004759 -0.000000499 0.000011107 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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:1.3938,2.1802,-1.0833;1.1238,.4867,-2.4651;.4346,-1.6124,1.7471;-.3287,-.8235,-.2525;4.2347,-.6271,.4845;3.9615,.2131,-.5307;-1.7207,2.2589,-.0734;-1.6799,2.0478,1.4072;-2.2283,1.164,-1.0013;-3.0399,2.4202,-.7892;-1.091,3.1178,2.2973;-.3536,1.8136,2.0896;-2.6652,-.1585,-.4576;-1.7083,-1.1189,-.0734;-4.0171,-.4845,-.3096;-2.1056,-2.3578,.4363;-4.4188,-1.7124,.2136;-3.4583,-2.6506,.5883;.6503,-1.0548,.6609;2.0329,-.6509,.3123;2.634,.2094,-.6504;3.1192,-1.1584,1.015;2.0712,1.1284,-1.6749;5.6164,-.8785,.8801;-.8849,2.8319,-.4602;-2.526,1.5021,1.8127;-1.6997,1.1022,-1.9494;-3.9376,2.3413,-.1858;-3.1075,3.1255,-1.6093;-1.5554,3.2972,3.2604;-.692,4.0035,1.8141;.533,1.8288,1.4656;-.3176,1.1054,2.9089;-4.7646,.2429,-.6034;-1.3555,-3.0883,.7064;-5.4741,-1.9354,.3224;-.0918,-.277,-1.0688;-3.7565,-3.613,.9881;3.1539,-1.8586,1.8333;2.8346,1.54,-2.332;6.0879,.059,1.1742;5.6113,-1.5673,1.7223;6.1618,-1.3203,.0461; Gaussian 16 GINC-CIBELES2-217 APULGAR Optimization sedaxane_cis CONF1 water 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:1.3938,2.1802,-1.0833;1.1238,.4867,-2.4651;.4346,-1.6124,1.7471;-.3287,-.8235,-.2525;4.2347,-.6271,.4845;3.9615,.2131,-.5307;-1.7207,2.2589,-.0734;-1.6799,2.0478,1.4072;-2.2283,1.164,-1.0013;-3.0399,2.4202,-.7892;-1.091,3.1178,2.2973;-.3536,1.8136,2.0896;-2.6652,-.1585,-.4576;-1.7083,-1.1189,-.0734;-4.0171,-.4845,-.3096;-2.1056,-2.3578,.4363;-4.4188,-1.7124,.2136;-3.4583,-2.6506,.5883;.6503,-1.0548,.6609;2.0329,-.6509,.3123;2.634,.2094,-.6504;3.1192,-1.1584,1.015;2.0712,1.1284,-1.6749;5.6164,-.8785,.8801;-.8849,2.8319,-.4602;-2.526,1.5021,1.8127;-1.6998,1.1022,-1.9494;-3.9376,2.3413,-.1858;-3.1075,3.1256,-1.6093;-1.5554,3.2972,3.2604;-.692,4.0035,1.8141;.533,1.8288,1.4656;-.3176,1.1054,2.9089;-4.7646,.2429,-.6034;-1.3555,-3.0883,.7064;-5.4741,-1.9354,.3224;-.0918,-.277,-1.0688;-3.7565,-3.613,.9881;3.1539,-1.8586,1.8333;2.8346,1.54,-2.332;6.0879,.059,1.1742;5.6113,-1.5673,1.7223;6.1618,-1.3203,.0461; Optimization sedaxane_cis CONF1 water 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/water/CONF1/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 1.3838 1.3906 1.2399 1.4222 1.3587 1.0105 1.3458 1.3446 1.4591 1.3328 1.4962 1.5223 1.5095 1.0847 1.5112 1.5099 1.0853 1.5106 1.4952 1.0872 1.0845 1.0838 1.5126 1.0842 1.0849 1.0843 1.0835 1.409 1.3985 1.3973 1.3938 1.0836 1.3923 1.0813 1.3939 1.0841 1.084 1.482 1.4241 1.3897 1.487 1.0776 1.0882 1.0899 1.088 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 125.3723 116.1939 117.7909 112.075 120.2895 127.6322 105.5597 120.7155 120.5411 113.9797 114.8032 116.6121 119.5739 119.5463 114.7958 116.0855 115.9715 120.7986 114.224 121.837 115.5235 114.1353 116.8592 118.8669 117.5407 117.9356 114.6294 118.2602 117.3267 118.2548 117.6073 114.713 117.1252 118.1847 117.7447 118.4225 114.658 120.2334 121.8142 117.9522 118.8756 120.3884 120.706 121.578 118.7942 119.626 120.1661 119.5273 120.3058 119.6867 119.9614 120.3511 119.9015 119.6178 120.4775 122.6974 119.401 117.8794 135.8421 120.7181 103.4397 111.1819 115.9236 132.7912 107.7429 121.9835 130.2688 105.0825 111.129 108.3088 111.3557 108.0214 112.599 109.5507 108.3335 109.6459 109.7363 109.7949 109.7574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 135.4682 -46.5097 -35.0976 142.9246 3.1686 -178.5567 173.5982 -8.127 -0.2675 179.1281 0.2774 179.554 -179.0636 0.213 59.3796 179.0617 -61.1749 -121.3277 -1.6456 118.1178 0.1538 176.9372 176.184 105.9003 -38.8229 -113.057 176.6593 31.9361 33.2142 -37.0695 178.2073 -1.5335 -143.7357 141.1532 -1.049 -2.0214 142.3303 -147.4485 -3.0968 142.8325 -1.463 -1.7274 -146.0229 1.221 -142.5171 145.5466 1.8084 2.6874 -141.2639 148.7689 4.8176 -77.5318 102.3025 -148.7888 31.0455 64.7012 -115.4645 -145.023 0.1302 -0.2719 144.8812 -2.0064 179.978 178.153 0.1374 -179.1704 0.3279 0.6675 -179.8342 -178.8984 0.7768 -0.9128 178.7624 -0.6951 179.6297 179.8107 0.1355 0.889 -179.7637 -178.7837 0.5636 -0.0961 -179.4377 179.5778 0.2362 -164.5873 15.4194 17.0792 -162.9142 -179.9884 3.9548 0.0057 -176.0511 179.8304 0.6346 -0.1648 -179.3607 -110.1817 133.0339 11.5299 65.7299 -51.0545 -172.5585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00127 0.00286 0.00554 0.00677 0.00714 0.00923 0.01127 0.01361 0.01535 0.01639 0.01692 0.01736 0.01743 0.01778 0.01845 0.01873 0.01954 0.02054 0.02087 0.02240 0.02309 0.02460 0.02586 0.02728 0.02894 0.02975 0.03141 0.03282 0.03305 0.03425 0.04591 0.04980 0.04986 0.05377 0.05713 0.05736 0.05829 0.05888 0.05950 0.06140 0.06656 0.06991 0.07105 0.07525 0.08484 0.10441 0.10663 0.10873 0.11687 0.11829 0.12139 0.12399 0.13254 0.13714 0.14432 0.14718 0.15084 0.15967 0.16558 0.16713 0.17836 0.17882 0.18748 0.19013 0.19204 0.19277 0.19514 0.20228 0.20882 0.21627 0.21890 0.22201 0.22650 0.23577 0.24043 0.24327 0.25256 0.25654 0.25849 0.26592 0.27095 0.28978 0.31526 0.31876 0.32705 0.33770 0.34117 0.34186 0.34418 0.34687 0.34769 0.34854 0.34936 0.35017 0.35105 0.35207 0.35235 0.35314 0.35346 0.35458 0.35586 0.35732 0.35809 0.36130 0.36609 0.36926 0.37618 0.38998 0.39398 0.41601 0.41995 0.42795 0.44602 0.45637 0.46078 0.47034 0.48838 0.50383 0.50790 0.55624 0.71424 0.87722 Angle between quadratic step and forces= 82.82 degrees. 1 2 0.00075159 0.00000024 0.00000011 0.00000001 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 2.61508 2.62777 2.34304 2.68765 2.56766 1.90954 2.54315 2.54085 2.75724 2.51869 2.82732 2.87682 2.85262 2.04970 2.85583 2.85323 2.05099 2.85458 2.82545 2.05458 2.04934 2.04813 2.85843 2.04879 2.05017 2.04897 2.04758 2.66270 2.64280 2.64060 2.63386 2.04779 2.63112 2.04335 2.63416 2.04867 2.04844 2.80063 2.69119 2.62620 2.80995 2.03637 2.05635 2.05955 2.05605 2.05984 2.18816 2.02797 2.05584 1.95608 2.09945 2.22760 1.84236 2.10688 2.10384 1.98932 2.00369 2.03527 2.08696 2.08648 2.00356 2.02607 2.02408 2.10833 1.99358 2.12646 2.01627 1.99204 2.03958 2.07462 2.05147 2.05836 2.00066 2.06403 2.04774 2.06393 2.05263 2.00212 2.04422 2.06271 2.05503 2.06686 2.00116 2.09847 2.12606 2.05865 2.07477 2.10117 2.10672 2.12194 2.07335 2.08787 2.09729 2.08615 2.09973 2.08893 2.09372 2.10052 2.09268 2.08772 2.10273 2.14147 2.08394 2.05738 2.37089 2.10693 1.80536 1.94049 2.02325 2.31764 1.88047 2.12901 2.27362 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2.05605 2.05984 2.18813 2.02803 2.05589 1.95608 2.09945 2.22760 1.84236 2.10687 2.10385 1.98935 2.00367 2.03525 2.08696 2.08646 2.00354 2.02610 2.02413 2.10828 1.99358 2.12643 2.01630 1.99206 2.03956 2.07465 2.05149 2.05840 2.00062 2.06400 2.04779 2.06390 2.05269 2.00209 2.04421 2.06273 2.05503 2.06686 2.00115 2.09847 2.12608 2.05863 2.07484 2.10108 2.10674 2.12194 2.07336 2.08785 2.09730 2.08612 2.09975 2.08894 2.09372 2.10051 2.09266 2.08775 2.10272 2.14149 2.08394 2.05736 2.37082 2.10699 1.80538 1.94049 2.02328 2.31761 1.88046 2.12901 2.27363 1.83404 1.93956 1.89037 1.94352 1.88534 1.96518 1.91204 1.89078 1.91368 1.91525 1.91628 1.91562 2.36415 -0.81192 -0.61337 2.49375 0.05504 -3.11662 3.03020 -0.14147 -0.00469 3.12656 0.00487 3.13380 -3.12545 0.00349 1.03675 3.12560 -1.06732 -2.11694 -0.02809 2.06217 0.00269 3.08820 3.07454 1.84787 -0.67803 -1.97368 3.08283 0.55693 0.57927 -0.64740 3.10988 -0.02674 -2.50860 2.46361 -0.01826 -0.03522 2.48412 -2.57346 -0.05412 2.49295 -0.02546 -0.03008 -2.54849 0.02131 -2.48739 2.54025 0.03154 0.04687 -2.46555 2.59656 0.08414 -1.35365 1.78500 -2.59728 0.54136 1.12874 -2.01580 -2.53116 0.00224 -0.00479 2.52860 -0.03504 3.14114 3.10939 0.00238 -3.12703 0.00581 0.01168 -3.13867 -3.12242 0.01352 -0.01594 3.12000 -0.01215 3.13512 3.13826 0.00235 0.01553 -3.13746 -3.12036 0.00983 -0.00168 -3.13177 3.13421 0.00412 -2.87175 0.26986 0.29889 -2.84268 -3.14147 0.06887 0.00010 -3.07274 3.13868 0.01116 -0.00289 -3.13042 -1.92391 2.32100 0.20036 1.14640 -0.89188 -3.01251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003029 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.409166e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.9704227246 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 -0.0479237353 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.202295 0.000000 4.828545 4.756461 0.000000 3.560762 2.953254 2.281150 0.000000 4.290629 4.429213 4.123787 4.626665 0.000000 3.281432 3.445124 4.578133 4.422328 1.345776 0.000000 3.275051 4.117317 4.790338 3.386956 6.641334 6.056530 0.000000 3.958211 5.029178 4.240787 3.581240 6.556611 6.240717 1.496151 0.000000 3.762782 3.719939 4.727914 2.849430 6.869161 6.279994 1.522348 2.623502 0.000000 4.449923 4.887114 5.896391 4.261525 7.989271 7.345580 1.509540 2.610081 1.510578 0.000000 4.298994 5.874372 5.000579 4.755733 6.758268 6.477841 2.598881 1.511242 3.998900 3.716317 0.000000 3.640718 4.968773 3.532179 3.527154 5.439281 5.295951 2.597324 1.509865 3.672905 3.983975 1.512613 0.000000 4.726122 4.336235 4.072306 2.437966 6.979665 6.637469 2.623726 3.052296 1.495162 2.626815 4.560922 3.965033 0.000000 4.639640 4.039662 2.854871 1.422243 5.989374 5.842047 3.377809 3.495839 2.518432 3.848398 4.893937 3.887594 1.409042 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0.3770970 0.1731189 0.1516549 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= 1.52D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-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= 661 661 661 661 661 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84066694704 -1136.84066694709 -0.000000000045 -1136.84066695 2 1.132197293286e+03 -6.932705921573e+03 2.525734594962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2831155200 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. 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= 3.00D+02 7.36D+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= 4.72D+01 1.68D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 4.36D-01 9.28D-02. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 1.78D-03 5.72D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 3.92D-06 1.45D-04. 119 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 7.22D-09 4.08D-06. 45 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.10D-11 2.44D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.58D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 812 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.14 Bohr**3. 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2.22055 2.23740 2.23897 2.26848 2.27246 2.29676 2.31132 2.32191 2.33573 2.35127 2.35988 2.37470 2.38039 2.39603 2.39720 2.41905 2.42643 2.44640 2.45700 2.47155 2.47388 2.48042 2.48381 2.48527 2.50925 2.51974 2.53653 2.54034 2.57155 2.59428 2.59623 2.60959 2.61532 2.63996 2.64872 2.65383 2.66867 2.67711 2.68371 2.69421 2.71276 2.72062 2.72446 2.72995 2.73585 2.75260 2.75871 2.76159 2.76650 2.78009 2.78886 2.79397 2.79911 2.81049 2.82072 2.83680 2.84388 2.85521 2.86027 2.87260 2.88132 2.88734 2.89404 2.90961 2.91209 2.91883 2.93273 2.93782 2.94499 2.95118 2.96132 2.96470 2.97540 2.98864 3.00799 3.02507 3.02775 3.03572 3.05181 3.05670 3.06940 3.07863 3.10810 3.12800 3.14715 3.17395 3.18462 3.19295 3.22241 3.24079 3.25728 3.30702 3.33486 3.35224 3.36770 3.38041 3.39131 3.42446 3.43839 3.46590 3.48600 3.51454 3.54995 3.57526 3.58000 3.58912 3.61423 3.62710 3.63578 3.67914 3.68702 3.73079 3.73456 3.75749 3.77630 3.78416 3.79835 3.82433 3.83256 3.85320 3.85833 3.88811 3.89827 3.94297 3.97344 4.00745 4.01100 4.03575 4.05767 4.07333 4.08038 4.10984 4.13798 4.15243 4.19618 4.22117 4.30186 4.36771 4.37697 4.44634 4.54395 4.60348 4.65531 4.77194 4.85241 4.89361 4.89876 4.98961 5.10949 5.14058 5.29802 5.43748 5.81865 6.38578 6.39498 6.43868 6.49611 6.58890 6.68555 23.62074 23.68004 23.76416 23.87404 23.88550 23.89736 23.92583 23.93212 23.93909 23.95283 23.97163 23.98590 24.01680 24.02350 24.07603 24.10055 24.10839 24.19264 35.50842 35.57286 35.66205 50.04976 66.77924 66.82716 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 -0.094353 -0.121071 -0.455209 0.108670 0.065298 -0.139824 0.112961 -0.135818 -0.686985 -0.673989 -0.424845 -0.406778 1.076238 0.322518 -0.369710 -0.054447 -0.509965 -0.372913 -0.424719 0.960039 -0.844735 -0.030946 -0.199256 -0.279987 0.177754 0.175730 0.205363 0.162515 0.169105 0.166634 0.164540 0.188848 0.178563 0.161135 0.168109 0.162403 0.296578 0.164531 0.189627 0.254268 0.203088 0.188778 0.202255 -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 -0.094353 -0.121071 -0.455209 0.405247 0.065298 -0.139824 0.290716 0.039912 -0.481622 -0.342369 -0.093670 -0.039368 1.076238 0.322518 -0.208575 0.113663 -0.347562 -0.208382 -0.424719 0.960039 -0.844735 0.158681 0.055012 0.314134 -0.00000 -1.96586275e+00 1.45069868e-01 5.91627580e-01 4.13336511e+02 -9.40483025e+00 3.37826729e+02 2.34229516e+01 3.37732244e+01 2.69267334e+02 -7.3411 0.0005 0.0006 0.0009 8.4828 11.8411 18.9066 36.7991 49.0448 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 18.3121 35.9258 48.9693 57.3524 72.2904 74.4395 86.3113 90.8144 97.5906 122.7732 132.4347 163.2635 175.7611 187.4208 206.3164 217.7047 244.0973 267.6677 281.2460 323.3635 331.7549 360.9383 405.3027 421.9300 445.3443 464.1105 479.1016 519.2906 530.6082 534.6587 556.9685 574.7102 602.1322 624.6346 630.2351 709.7806 726.7968 739.4526 746.7731 763.3452 771.2008 775.6234 797.0349 809.3294 817.9539 839.5098 858.6712 880.2687 881.5968 896.5657 900.1670 912.6985 947.8031 953.0981 973.5338 988.0589 1002.6916 1010.5824 1020.5189 1040.5434 1059.6382 1060.2109 1066.0559 1072.0066 1092.3205 1095.7766 1114.9945 1121.3963 1138.4338 1152.4124 1153.7204 1182.3137 1185.4496 1188.9901 1191.6502 1212.7174 1217.1350 1239.7827 1259.6760 1288.2709 1313.2658 1316.0867 1319.1636 1333.2619 1348.2444 1364.5030 1389.2948 1420.2662 1443.0745 1449.6882 1453.2639 1466.9583 1472.2386 1474.3698 1479.1167 1497.9041 1499.5467 1509.1945 1519.4136 1550.2435 1565.6647 1606.5605 1632.9908 1645.6572 3066.9525 3109.2481 3112.8600 3116.3794 3118.7251 3138.0761 3141.7370 3149.2312 3155.3179 3170.3045 3171.0776 3182.0303 3191.6840 3192.0993 3201.7710 3207.7201 3213.7996 3275.4820 3596.1104 5.3884 6.2559 4.5817 6.3630 6.5398 5.9713 4.8013 2.5619 1.3789 3.5963 4.4140 6.1059 4.2123 4.0683 5.3750 3.6009 4.3607 3.4268 3.4786 4.6552 3.9633 7.9310 4.1789 5.1041 6.9531 3.1080 4.5485 4.9339 3.2633 3.7275 1.4085 5.1784 6.2353 3.6529 4.3818 4.7680 7.0907 2.9332 1.7796 2.2701 3.9919 1.8529 4.9678 1.1981 1.4810 1.7461 2.9240 1.5673 1.6903 3.7815 3.3216 3.1667 8.5597 2.7471 1.4012 1.9385 1.3029 1.6000 6.9926 1.3790 2.6366 3.4001 1.3441 1.4767 1.5335 1.5098 2.3433 1.1537 1.1568 2.1952 1.3276 1.0976 1.4108 1.8637 2.3680 1.9899 1.9144 2.0104 2.3326 2.4471 1.9701 3.1177 1.3813 3.6863 1.1522 1.9541 1.8249 3.1709 1.3653 1.6738 1.0902 1.0393 2.0434 1.5833 1.3466 2.0772 2.1771 3.4302 2.0197 2.8891 4.4168 6.6015 3.4648 5.1590 1.0326 1.0523 1.0803 1.0614 1.0562 1.0893 1.1073 1.0904 1.0890 1.0868 1.1054 1.0909 1.1196 1.0963 1.1170 1.1166 1.0938 1.1004 1.0776 0.0011 0.0048 0.0065 0.0123 0.0201 0.0195 0.0211 0.0124 0.0077 0.0319 0.0456 0.0959 0.0767 0.0842 0.1348 0.1006 0.1531 0.1447 0.1621 0.2868 0.2570 0.6088 0.4045 0.5354 0.8125 0.3944 0.6151 0.7839 0.5413 0.6278 0.2574 1.0077 1.3320 0.8397 1.0254 1.4153 2.2068 0.9450 0.5847 0.7794 1.3988 0.6568 1.8594 0.4624 0.5838 0.7251 1.2702 0.7155 0.7740 1.7909 1.5858 1.5542 4.5305 1.4703 0.7824 1.1150 0.7718 0.9628 4.2907 0.8797 1.7442 2.2518 0.9000 0.9999 1.0780 1.0681 1.7164 0.8548 0.8833 1.7177 1.0412 0.9039 1.1681 1.5523 1.9812 1.7243 1.6709 1.8206 2.1807 2.3928 2.0019 3.1816 1.4162 3.8608 1.2340 2.1436 2.0753 3.7685 1.6751 2.0726 1.3566 1.3178 2.6095 2.0278 1.7358 2.7460 2.8843 4.6032 2.7472 4.0909 6.3790 10.0389 5.4437 8.2318 5.7224 5.9936 6.1676 6.0735 6.0529 6.3200 6.4394 6.3714 6.3880 6.4356 6.5493 6.5079 6.7194 6.5815 6.7469 6.7693 6.6565 6.9562 8.2102 3.5698 0.1202 4.2648 1.1287 5.0200 1.5808 2.9175 0.6796 0.0460 0.9560 4.1990 10.9208 3.3094 7.4536 3.7052 6.2911 17.9354 8.6885 1.4806 5.0625 3.0557 31.8711 0.8227 2.4726 0.6683 8.6042 9.6332 16.6592 23.0972 6.9842 124.4866 23.6317 21.2025 4.9166 8.6889 0.5449 6.5631 15.5687 3.2966 22.4560 93.0349 71.6107 108.2150 3.2520 9.2663 55.9086 5.0612 13.5915 1.2159 60.1848 44.0325 6.1689 369.1628 22.5305 2.6739 2.6381 0.1870 2.3960 162.1829 15.3797 33.7156 55.8155 3.1340 6.3745 4.1278 58.8411 18.4764 0.5316 6.0879 77.7755 1.9586 0.0724 0.7972 0.8269 181.7739 2.5685 4.0991 8.7962 6.3161 200.3653 34.7140 13.3592 6.5836 281.4461 6.9902 10.4098 13.4121 14.0840 1.5434 40.3097 2.8206 23.4136 144.3472 105.5593 0.5441 30.0306 28.9916 201.2896 17.7600 434.0938 493.1615 172.1351 367.6058 34.8192 33.5892 37.7732 19.9333 20.7441 15.6418 6.3871 10.3207 12.0617 21.1329 0.7296 3.8509 19.2020 6.5027 24.9331 19.8893 30.4117 4.6908 11.4526 259.1064 0.01 0.00 0.19 0.01 -0.14 0.07 0.02 -0.06 0.07 0.02 -0.01 0.03 0.04 0.10 -0.11 0.03 0.05 -0.04 -0.06 -0.02 -0.06 -0.13 -0.07 -0.05 0.00 0.02 -0.05 -0.03 0.02 -0.14 -0.13 -0.08 -0.06 -0.16 -0.04 0.01 0.02 0.02 -0.01 0.03 -0.00 0.03 0.02 0.03 -0.02 0.04 -0.01 0.07 0.03 0.03 0.02 0.04 0.01 0.07 0.03 -0.03 0.04 0.03 0.01 0.00 0.03 -0.01 0.02 0.04 0.08 -0.09 0.01 -0.07 0.11 0.05 0.18 -0.20 -0.06 -0.02 -0.04 -0.16 -0.10 -0.06 0.05 0.05 -0.03 -0.06 0.01 -0.17 -0.01 0.05 -0.17 -0.17 -0.13 -0.07 -0.09 -0.06 -0.07 -0.14 0.01 0.04 -0.21 -0.06 0.04 0.01 0.05 -0.06 0.04 -0.02 0.11 0.04 0.04 0.02 0.03 0.03 0.00 0.05 0.00 0.10 0.05 0.12 -0.13 0.01 -0.12 0.16 0.12 0.21 -0.21 0.06 0.19 -0.22 -0.01 0.18 -0.24 0.11 -0.12 0.14 -0.13 -0.14 0.15 0.01 0.14 -0.07 -0.04 0.01 0.03 -0.03 -0.00 0.03 -0.04 -0.03 0.06 0.03 0.03 -0.11 0.16 -0.01 -0.10 -0.06 0.05 -0.05 -0.04 0.05 0.00 0.19 -0.06 -0.17 0.22 -0.08 -0.19 -0.05 0.04 -0.01 -0.04 0.03 0.02 -0.04 0.05 -0.01 -0.03 0.03 0.03 -0.04 0.05 -0.00 -0.03 0.04 0.01 -0.02 0.06 -0.01 -0.03 0.02 0.00 -0.04 -0.02 0.04 -0.03 0.02 -0.01 -0.02 -0.06 0.08 -0.03 -0.01 0.03 -0.00 0.02 -0.19 0.21 0.02 -0.02 -0.14 0.06 -0.10 0.01 0.05 0.08 -0.10 0.06 -0.00 0.27 -0.06 -0.13 0.13 -0.07 -0.22 0.17 -0.11 -0.26 0.31 -0.10 -0.18 -0.05 0.06 -0.03 -0.03 0.03 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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:1.3938,2.1802,-1.0833;1.1238,.4867,-2.4651;.4346,-1.6124,1.7471;-.3287,-.8235,-.2525;4.2347,-.6271,.4845;3.9615,.2131,-.5307;-1.7207,2.2589,-.0734;-1.6799,2.0478,1.4072;-2.2283,1.164,-1.0013;-3.0399,2.4202,-.7892;-1.091,3.1178,2.2973;-.3536,1.8136,2.0896;-2.6652,-.1585,-.4576;-1.7083,-1.1189,-.0734;-4.0171,-.4845,-.3096;-2.1056,-2.3578,.4363;-4.4188,-1.7124,.2136;-3.4583,-2.6506,.5883;.6503,-1.0548,.6609;2.0329,-.6509,.3123;2.634,.2094,-.6504;3.1192,-1.1584,1.015;2.0712,1.1284,-1.6749;5.6164,-.8785,.8801;-.8849,2.8319,-.4602;-2.526,1.5021,1.8127;-1.6997,1.1022,-1.9494;-3.9376,2.3413,-.1858;-3.1075,3.1255,-1.6093;-1.5554,3.2972,3.2604;-.692,4.0035,1.8141;.533,1.8288,1.4656;-.3176,1.1054,2.9089;-4.7646,.2429,-.6034;-1.3555,-3.0883,.7064;-5.4741,-1.9354,.3224;-.0918,-.277,-1.0688;-3.7565,-3.613,.9881;3.1539,-1.8586,1.8333;2.8346,1.54,-2.332;6.0879,.059,1.1742;5.6113,-1.5673,1.7223;6.1618,-1.3203,.0461; Gaussian 16 4-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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:1.3938,2.1802,-1.0833;1.1238,.4867,-2.4651;.4346,-1.6124,1.7471;-.3287,-.8235,-.2525;4.2347,-.6271,.4845;3.9615,.2131,-.5307;-1.7207,2.2589,-.0734;-1.6799,2.0478,1.4072;-2.2283,1.164,-1.0013;-3.0399,2.4202,-.7892;-1.091,3.1178,2.2973;-.3536,1.8136,2.0896;-2.6652,-.1585,-.4576;-1.7083,-1.1189,-.0734;-4.0171,-.4845,-.3096;-2.1056,-2.3578,.4363;-4.4188,-1.7124,.2136;-3.4583,-2.6506,.5883;.6503,-1.0548,.6609;2.0329,-.6509,.3123;2.634,.2094,-.6504;3.1192,-1.1584,1.015;2.0712,1.1284,-1.6749;5.6164,-.8785,.8801;-.8849,2.8319,-.4602;-2.526,1.5021,1.8127;-1.6998,1.1022,-1.9494;-3.9376,2.3413,-.1858;-3.1075,3.1256,-1.6093;-1.5554,3.2972,3.2604;-.692,4.0035,1.8141;.533,1.8288,1.4656;-.3176,1.1054,2.9089;-4.7646,.2429,-.6034;-1.3555,-3.0883,.7064;-5.4741,-1.9354,.3224;-.0918,-.277,-1.0688;-3.7565,-3.613,.9881;3.1539,-1.8586,1.8333;2.8346,1.54,-2.332;6.0879,.059,1.1742;5.6113,-1.5673,1.7223;6.1618,-1.3203,.0461; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sedaxane_cis CONF1 water 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 2137.9704227246 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 -0.0479237353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202295 0.000000 4.828545 4.756461 0.000000 3.560762 2.953254 2.281150 0.000000 4.290629 4.429213 4.123787 4.626665 0.000000 3.281432 3.445124 4.578133 4.422328 1.345776 0.000000 3.275051 4.117317 4.790338 3.386956 6.641334 6.056530 0.000000 3.958211 5.029178 4.240787 3.581240 6.556611 6.240717 1.496151 0.000000 3.762782 3.719939 4.727914 2.849430 6.869161 6.279994 1.522348 2.623502 0.000000 4.449923 4.887114 5.896391 4.261525 7.989271 7.345580 1.509540 2.610081 1.510578 0.000000 4.298994 5.874372 5.000579 4.755733 6.758268 6.477841 2.598881 1.511242 3.998900 3.716317 0.000000 3.640718 4.968773 3.532179 3.527154 5.439281 5.295951 2.597324 1.509865 3.672905 3.983975 1.512613 0.000000 4.726122 4.336235 4.072306 2.437966 6.979665 6.637469 2.623726 3.052296 1.495162 2.626815 4.560922 3.965033 0.000000 4.639640 4.039662 2.854871 1.422243 5.989374 5.842047 3.377809 3.495839 2.518432 3.848398 4.893937 3.887594 1.409042 0.000000 6.080852 5.658495 5.031916 3.704425 8.291145 8.012048 3.585518 3.850044 2.529021 3.101976 5.323031 4.945624 1.398508 2.405943 0.000000 5.928548 5.190205 2.954119 2.446631 6.572468 6.659866 4.660683 4.531362 3.805816 5.020302 5.871536 4.817015 2.439008 1.397346 2.778309 0.000000 7.114712 6.536943 5.090870 4.211442 8.725447 8.630716 4.809681 4.802588 3.814117 4.470411 6.224616 5.698892 2.437186 2.789462 1.393776 2.411779 0.000000 7.047892 6.337300 4.192343 3.720187 7.955352 8.031531 5.249804 5.090030 4.311659 5.271140 6.465234 5.641134 2.816581 2.417949 2.410412 1.392328 1.393938 0.000000 3.749627 3.517420 1.239884 1.358746 3.614166 3.740495 4.140201 3.951270 3.996448 5.272144 4.808339 3.358016 3.612015 2.471099 4.801182 3.056682 5.131031 4.408213 0.000000 3.220403 3.135945 2.353272 2.434308 2.208631 2.275137 4.765047 4.718807 4.814239 6.031469 5.282309 3.863706 4.786177 3.790072 6.084172 4.478436 6.539155 5.850512 1.482028 0.000000 2.368450 2.377106 3.728857 3.162695 2.133037 1.332832 4.847385 5.120881 4.967508 6.091022 5.569888 4.359687 5.315469 4.577447 6.695896 5.498673 7.360791 6.843253 2.693118 1.424119 0.000000 4.304105 4.335700 2.819468 3.688716 1.344559 2.231373 6.023896 5.784900 6.168800 7.348201 6.136481 4.695506 6.052090 4.948888 7.289429 5.391921 7.600687 6.758184 2.496378 1.389725 2.208946 0.000000 1.383841 1.390554 4.679821 3.404752 3.525015 2.391723 4.268606 4.941159 4.352017 5.345682 5.452987 4.529941 5.056789 4.679685 6.444579 5.835769 7.331821 7.069498 3.498757 2.667636 1.486962 3.682797 0.000000 5.571456 5.765177 5.304847 6.052266 1.459068 2.433256 8.036560 7.878944 8.321690 9.412782 7.935324 6.659688 8.419809 7.390463 9.714702 7.874985 10.091798 9.250745 4.974122 3.635347 3.524295 2.516433 4.808812 0.000000 2.450528 3.681605 5.134696 3.703292 6.250343 5.509064 1.084657 2.175779 2.208938 2.218574 2.779885 2.796555 3.480255 4.054111 4.564229 5.406132 5.795893 6.146470 4.326581 4.608673 4.392727 5.842136 3.621493 7.604607 0.000000 4.920396 5.714112 4.297663 3.808136 7.211385 7.017070 2.185963 1.085335 2.849791 2.806534 2.214551 2.211991 2.816298 3.330982 3.267187 4.119476 4.058646 4.428723 4.237036 5.260242 5.862000 6.291472 5.782392 8.534373 3.102776 0.000000 3.388521 2.935538 5.058572 2.909925 6.643193 5.903609 2.204053 3.487331 1.087234 2.208901 4.739975 4.316488 2.178755 2.907307 3.252205 4.222274 4.471406 4.859591 4.121756 4.703335 4.611517 6.092624 3.780978 8.090470 2.423538 3.872435 0.000000 5.408765 5.852557 6.203582 4.800499 8.720487 8.187981 2.221261 2.778676 2.229980 1.084462 3.856364 4.278001 2.818148 4.117607 2.829647 5.081741 4.101581 5.074199 5.770473 6.696885 6.924359 7.967933 6.308195 10.138170 3.104047 2.586670 3.106999 0.000000 4.629446 5.059645 6.801514 5.015760 8.507292 7.721130 2.243458 3.506959 2.233944 1.083824 4.396261 4.794499 3.508165 4.725614 3.943268 5.937577 5.333644 6.189985 6.062135 6.661666 6.510633 8.000650 5.550779 9.916463 2.519273 3.831894 2.488242 1.824937 0.000000 5.367730 6.917954 5.509511 5.552122 7.525334 7.370158 3.495660 2.238483 4.813058 4.401407 1.084171 2.239663 5.195942 5.535287 5.753856 6.344874 6.525153 6.792487 5.528249 6.095486 6.509970 6.837089 6.497095 8.633487 3.809058 2.502054 5.655177 4.297135 5.113946 0.000000 4.008693 5.828929 5.728188 5.263370 6.890733 6.443559 2.768486 2.228493 4.283644 3.846700 1.084904 2.232926 5.135853 5.552841 5.975711 6.660512 7.008655 7.309711 5.358828 5.598564 5.615252 6.465927 5.298484 8.031319 2.565624 3.101638 4.857698 4.158947 4.280806 1.826454 0.000000 2.713112 4.195279 3.454152 3.275553 4.549383 4.283700 2.762698 2.224448 3.761892 4.266063 2.233980 1.084271 4.228074 4.010068 5.404261 5.054625 6.215048 6.063416 2.996023 3.119142 3.393261 3.976800 3.566376 5.789130 2.593244 3.095829 4.144282 4.793290 4.938541 3.120687 2.520135 0.000000 4.474511 5.598225 3.049956 3.703467 5.440833 5.562110 3.491931 2.235877 4.352441 4.776582 2.241036 1.083534 4.294468 3.971873 5.154919 4.615699 5.658964 5.418214 3.264409 3.918176 4.709919 4.530271 5.168924 6.577581 3.827962 2.497200 5.051099 4.920284 5.681427 2.541583 3.120494 1.824823 0.000000 6.473733 6.180565 5.999956 4.575829 9.106499 8.726442 3.689280 4.100705 2.727609 2.783816 5.493102 5.401556 2.142434 3.387657 1.083645 3.861947 2.147125 3.390969 5.709945 6.916938 7.398874 8.169325 6.975697 10.546310 4.666463 3.526286 3.455966 2.293801 3.473853 5.878531 6.047555 5.904260 5.732043 0.000000 6.206257 5.383823 2.542803 2.665134 6.112046 6.379606 5.416067 5.193800 4.664662 5.951185 6.412197 5.190892 3.413689 2.147343 3.859457 1.081297 3.393999 2.151091 2.856638 4.192557 5.350858 4.882964 5.932369 7.315824 6.052282 4.864709 4.973078 6.078052 6.858781 6.880193 7.208322 5.321683 4.849246 4.943071 0.000000 8.129023 7.561030 6.086622 5.295490 9.797873 9.714580 5.642403 5.606985 4.679041 5.111896 6.974648 6.587659 3.414005 3.873548 2.151081 3.396745 1.084109 2.155353 6.196589 7.616108 8.443204 8.656131 8.384921 11.154704 6.663328 4.767463 5.351047 4.572607 5.911443 7.167140 7.769399 7.180564 6.521164 2.470885 4.294073 0.000000 2.871364 2.002647 3.160693 1.010484 4.610207 4.118100 3.174105 3.749309 2.577847 4.005521 4.883999 3.796665 2.647611 2.076682 4.003413 3.263491 4.735753 4.439943 2.036560 2.561571 2.800318 3.928059 2.649715 6.061685 3.265612 4.170501 2.294136 4.735488 4.578602 5.801614 5.195546 3.353765 4.217116 4.724627 3.556885 5.801260 0.000000 8.023487 7.249097 4.705711 4.590239 8.545646 8.747116 6.304821 6.044220 5.395597 6.330191 7.356793 6.499302 3.900546 3.397434 3.396934 2.146020 2.156586 1.083988 5.105978 6.538184 7.624546 7.300791 7.970826 9.764240 7.202774 5.325286 5.923869 6.071589 7.250904 7.599945 8.251307 6.945545 6.146438 4.291517 2.473719 2.491537 5.365596 0.000000 5.283531 5.300689 2.731725 4.189285 2.122252 3.245340 6.659654 6.229520 6.792502 7.971727 6.557384 5.084566 6.480749 5.274828 7.609397 5.464738 7.745290 6.774842 2.879003 2.242441 3.273436 1.077601 4.733057 2.816604 6.600888 6.599642 6.828815 8.485547 8.711921 7.127108 7.011026 4.538861 4.689689 8.547304 4.807995 8.759589 4.632289 7.179509 0.000000 2.011278 2.013462 5.686604 4.462851 3.819613 2.505083 5.135095 5.883935 5.248349 6.137217 6.271400 5.458065 6.053644 5.727943 7.425313 6.874772 8.346855 8.104958 4.523511 3.526358 2.153780 4.308644 1.088176 4.889320 4.359720 6.776107 4.571504 7.149199 6.192328 7.323577 5.974609 4.450027 6.131286 7.900602 6.943362 9.389317 3.668971 9.001093 5.385380 0.000000 5.624103 6.170039 5.923014 6.632291 2.093079 2.729864 8.207993 8.021793 8.666772 9.630580 7.883881 6.738685 8.906612 7.982845 10.227860 8.574396 10.698194 9.940646 5.574260 4.205968 3.909125 3.212566 5.039379 1.089869 7.679834 8.757254 8.455364 10.371581 10.085001 8.559108 7.869907 5.837371 6.718268 10.998730 8.095035 11.763663 6.582803 10.508623 3.566572 5.007080 0.000000 6.301001 6.472321 5.176982 6.303734 2.076376 3.311765 8.463074 8.144359 8.737127 9.851509 8.197733 6.866262 8.673990 7.550071 9.899911 7.863257 10.143985 9.204272 5.099186 3.953885 4.201289 2.622645 5.598292 1.088014 8.143499 8.697420 8.605810 10.492860 10.447029 8.797187 8.412691 6.114680 6.610859 10.786416 7.202992 11.179548 6.479306 9.616675 2.477170 5.814062 1.781138 0.000000 6.021873 5.912051 5.981575 6.516288 2.094385 2.743261 8.657899 8.642295 8.812597 9.967992 8.795942 7.513160 8.917361 7.873608 10.219345 8.341400 10.589141 9.726769 5.552078 4.191249 3.907729 3.197197 5.068680 1.090023 8.194656 9.303976 8.464902 10.745170 10.412767 9.550276 8.856792 6.604218 7.487470 11.056779 7.750597 11.655405 6.437331 10.223304 3.539965 4.990708 1.783422 1.781495 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:-1.3315,2.2618,.8012;-1.1263,.8266,2.459;-.4685,-1.9911,-1.3161;.3026,-.89,.5268;-4.2461,-.6899,-.2951;-3.955,.3053,.5628;1.7922,2.0722,-.1646;1.757,1.6086,-1.5867;2.2574,1.1404,.9457;3.1099,2.3162,.5303;1.2095,2.5248,-2.6566;.4297,1.2987,-2.2362;2.6571,-.2687,.6454;1.6737,-1.2525,.4204;3.9993,-.6552,.5745;2.0361,-2.5722,.1385;4.3665,-1.9665,.2774;3.3802,-2.9267,.0579;-.6755,-1.2473,-.346;-2.0476,-.7484,-.0914;-2.6294,.2832,.6994;-3.1435,-1.3378,-.7103;-2.0464,1.3492,1.5568;-5.6317,-.9653,-.6599;.9716,2.728,.1057;2.5889,.9761,-1.8799;1.7194,1.2598,1.8829;4.0096,2.1074,-.038;3.1928,3.1509,1.2166;1.6871,2.5205,-3.6298;.8344,3.4922,-2.3396;-.4611,1.4482,-1.6363;.3783,.4604,-2.9208;4.7668,.0898,.7479;1.2657,-3.316,-.0112;5.4151,-2.236,.2232;.0763,-.2033,1.2328;3.6513,-3.9523,-.1651;-3.1934,-2.1682,-1.3953;-2.802,1.8909,2.1222;-6.0711,-.0796,-1.1183;-5.6413,-1.7897,-1.3699;-6.1976,-1.2394,.2305; 0.3770970 0.1731189 0.1516549 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= 1.52D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-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= 661 661 661 661 661 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84066694706 -1136.84066695 1 1.132197292773e+03 -6.932705920929e+03 2.525734594832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 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. PT579.600S Tue Oct 4 14:16:59 2022 -24.70610 -24.69920 -19.10444 -14.41486 -14.35711 -14.35492 -10.35077 -10.29877 -10.22845 -10.22537 -10.22144 -10.20850 -10.19956 -10.18873 -10.17811 -10.17637 -10.17496 -10.17491 -10.17391 -10.17330 -10.17228 -10.16515 -10.16263 -10.16065 -1.26715 -1.21018 -1.08021 -1.05455 -0.94916 -0.87793 -0.87350 -0.85493 -0.83451 -0.81667 -0.75983 -0.75565 -0.75200 -0.70253 -0.65893 -0.64349 -0.63245 -0.62071 -0.60265 -0.59451 -0.58321 -0.58072 -0.57300 -0.56268 -0.55590 -0.54866 -0.53062 -0.50865 -0.49809 -0.49346 -0.49128 -0.48566 -0.47057 -0.46478 -0.45310 -0.44853 -0.44191 -0.43794 -0.42961 -0.42904 -0.42736 -0.42250 -0.41641 -0.40847 -0.40125 -0.38539 -0.38061 -0.36869 -0.36028 -0.36003 -0.35443 -0.33853 -0.33633 -0.33319 -0.30809 -0.30559 -0.28685 -0.28298 -0.27919 -0.27116 -0.26666 -0.24618 -0.23363 -0.04709 -0.02070 -0.01715 -0.00798 0.00685 0.01299 0.01537 0.02041 0.02546 0.03144 0.03273 0.03810 0.04249 0.04346 0.04927 0.05300 0.05521 0.05870 0.06292 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2.51974 2.53653 2.54034 2.57155 2.59428 2.59623 2.60959 2.61532 2.63996 2.64872 2.65383 2.66867 2.67711 2.68371 2.69421 2.71276 2.72062 2.72446 2.72995 2.73585 2.75260 2.75871 2.76159 2.76650 2.78009 2.78886 2.79397 2.79911 2.81049 2.82072 2.83680 2.84388 2.85521 2.86027 2.87260 2.88132 2.88734 2.89404 2.90961 2.91209 2.91883 2.93273 2.93782 2.94499 2.95118 2.96132 2.96470 2.97540 2.98864 3.00799 3.02507 3.02775 3.03572 3.05181 3.05670 3.06940 3.07863 3.10810 3.12800 3.14715 3.17395 3.18462 3.19295 3.22241 3.24079 3.25728 3.30702 3.33486 3.35224 3.36770 3.38041 3.39131 3.42446 3.43839 3.46590 3.48600 3.51454 3.54995 3.57526 3.58000 3.58912 3.61423 3.62710 3.63578 3.67914 3.68702 3.73079 3.73456 3.75749 3.77630 3.78416 3.79835 3.82433 3.83256 3.85320 3.85833 3.88811 3.89827 3.94297 3.97344 4.00745 4.01100 4.03575 4.05767 4.07333 4.08038 4.10984 4.13798 4.15243 4.19618 4.22117 4.30186 4.36771 4.37697 4.44634 4.54395 4.60348 4.65531 4.77194 4.85241 4.89361 4.89876 4.98961 5.10949 5.14058 5.29802 5.43748 5.81865 6.38578 6.39498 6.43868 6.49611 6.58890 6.68555 23.62074 23.68004 23.76416 23.87404 23.88550 23.89736 23.92583 23.93212 23.93909 23.95283 23.97163 23.98590 24.01680 24.02350 24.07603 24.10055 24.10839 24.19264 35.50842 35.57286 35.66205 50.04976 66.77924 66.82716 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 -0.094353 -0.121071 -0.455209 0.108670 0.065298 -0.139824 0.112961 -0.135818 -0.686985 -0.673989 -0.424845 -0.406778 1.076238 0.322518 -0.369710 -0.054447 -0.509965 -0.372913 -0.424720 0.960039 -0.844735 -0.030946 -0.199256 -0.279987 0.177754 0.175730 0.205363 0.162515 0.169105 0.166634 0.164540 0.188848 0.178563 0.161135 0.168109 0.162403 0.296578 0.164531 0.189627 0.254268 0.203088 0.188778 0.202255 -0.00000 -4.9967 0.3687 1.5038 5.2311 -98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052 29.6315 -12.0118 -17.6197 10.6471 6.0517 1.8052 -185.2781 1.8233 18.9328 -19.9820 -66.6498 -40.6685 -30.4964 22.4607 19.8858 -10.1161 -5259.0480 -2367.9819 -1330.1803 265.6607 226.2857 -52.7674 72.6932 -52.9948 56.1060 -1373.7324 -1314.0068 -649.7562 105.7665 -0.8181 26.6514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 APULGAR 2022-10-04T00:00:00.000 0 Wavefunction sedaxane_cis CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8406669 RMSD=1.823e-09 Dipole=1.9610591,-0.0214307,-0.6240781 Quadrupole=21.651333,-9.0422108,-12.6091222,-8.0102913,5.455351,-2.0881905 PG=C01 [X(C18H19F2N3O1)] 0 1.3937706043 2.1801564861 -1.0832517132 0 1.1238338635 0.4866891675 -2.4650638518 0 0.4346208177 -1.6124471761 1.7471252024 0 -0.3286658695 -0.8235342942 -0.2525388982 0 4.2346906452 -0.6271240741 0.4844991224 0 3.9614511025 0.2130646888 -0.5306542356 0 -1.7207046815 2.2589340729 -0.0734016161 0 -1.6799051887 2.0478142637 1.4072174888 0 -2.2282680485 1.1639634504 -1.0012814586 0 -3.0399337569 2.4201719371 -0.7891869763 0 -1.0910440196 3.1178271001 2.2972545423 0 -0.3535811657 1.813586876 2.0896360156 0 -2.6652042361 -0.1585493995 -0.4576300421 0 -1.7083330529 -1.1188525483 -0.073424583 0 -4.0171066596 -0.484546648 -0.3096051662 0 -2.1056445052 -2.3577771703 0.4362654267 0 -4.4187674542 -1.7123508572 0.2136327338 0 -3.4583249243 -2.6505810202 0.5882502644 0 0.6502534471 -1.0547596997 0.6609399718 0 2.0329140151 -0.650925115 0.3122653957 0 2.6340117712 0.2093758787 -0.6503760708 0 3.1192298835 -1.1583513558 1.0149551327 0 2.0711574045 1.1284240098 -1.6748770795 0 5.6164193989 -0.87854099 0.8800943913 0 -0.8848600281 2.8318591715 -0.4601845077 0 -2.5259512214 1.5021360163 1.8126712929 0 -1.6997496508 1.1021994089 -1.9494018069 0 -3.937590285 2.3412729732 -0.1858242798 0 -3.1074844957 3.1255496725 -1.6092808673 0 -1.5553546997 3.2972045618 3.260408567 0 -0.6919622766 4.0034635608 1.8141417333 0 0.5329654694 1.8288060735 1.4655797 0 -0.3175902605 1.1053942835 2.9089128895 0 -4.7646370345 0.2429010536 -0.6033801281 0 -1.3555445395 -3.088251391 0.7063757297 0 -5.4740983948 -1.9353545973 0.322438628 0 -0.0918207984 -0.276984482 -1.0687901838 0 -3.7564937099 -3.6129920577 0.9881130477 0 3.1538680215 -1.8585925411 1.8332988899 0 2.8346270664 1.5400241893 -2.3320115765 0 6.0879447758 0.0590059069 1.1741763839 0 5.611346045 -1.5672849664 1.7223417066 0 6.1617889106 -1.3203434799 0.046108681 Gaussian 16 4-Oct-2022 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 scrf=(smd,Solvent=Water) 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:1.3938,2.1802,-1.0833;1.1238,.4867,-2.4651;.4346,-1.6124,1.7471;-.3287,-.8235,-.2525;4.2347,-.6271,.4845;3.9615,.2131,-.5307;-1.7207,2.2589,-.0734;-1.6799,2.0478,1.4072;-2.2283,1.164,-1.0013;-3.0399,2.4202,-.7892;-1.091,3.1178,2.2973;-.3536,1.8136,2.0896;-2.6652,-.1585,-.4576;-1.7083,-1.1189,-.0734;-4.0171,-.4845,-.3096;-2.1056,-2.3578,.4363;-4.4188,-1.7124,.2136;-3.4583,-2.6506,.5883;.6503,-1.0548,.6609;2.0329,-.6509,.3123;2.634,.2094,-.6504;3.1192,-1.1584,1.015;2.0712,1.1284,-1.6749;5.6164,-.8785,.8801;-.8849,2.8319,-.4602;-2.526,1.5021,1.8127;-1.6998,1.1022,-1.9494;-3.9376,2.3413,-.1858;-3.1075,3.1256,-1.6093;-1.5554,3.2972,3.2604;-.692,4.0035,1.8141;.533,1.8288,1.4656;-.3176,1.1054,2.9089;-4.7646,.2429,-.6034;-1.3555,-3.0883,.7064;-5.4741,-1.9354,.3224;-.0918,-.277,-1.0688;-3.7565,-3.613,.9881;3.1539,-1.8586,1.8333;2.8346,1.54,-2.332;6.0879,.059,1.1742;5.6113,-1.5673,1.7223;6.1618,-1.3203,.0461; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF1 water 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 2137.9704227246 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 -0.0479237353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202295 0.000000 4.828545 4.756461 0.000000 3.560762 2.953254 2.281150 0.000000 4.290629 4.429213 4.123787 4.626665 0.000000 3.281432 3.445124 4.578133 4.422328 1.345776 0.000000 3.275051 4.117317 4.790338 3.386956 6.641334 6.056530 0.000000 3.958211 5.029178 4.240787 3.581240 6.556611 6.240717 1.496151 0.000000 3.762782 3.719939 4.727914 2.849430 6.869161 6.279994 1.522348 2.623502 0.000000 4.449923 4.887114 5.896391 4.261525 7.989271 7.345580 1.509540 2.610081 1.510578 0.000000 4.298994 5.874372 5.000579 4.755733 6.758268 6.477841 2.598881 1.511242 3.998900 3.716317 0.000000 3.640718 4.968773 3.532179 3.527154 5.439281 5.295951 2.597324 1.509865 3.672905 3.983975 1.512613 0.000000 4.726122 4.336235 4.072306 2.437966 6.979665 6.637469 2.623726 3.052296 1.495162 2.626815 4.560922 3.965033 0.000000 4.639640 4.039662 2.854871 1.422243 5.989374 5.842047 3.377809 3.495839 2.518432 3.848398 4.893937 3.887594 1.409042 0.000000 6.080852 5.658495 5.031916 3.704425 8.291145 8.012048 3.585518 3.850044 2.529021 3.101976 5.323031 4.945624 1.398508 2.405943 0.000000 5.928548 5.190205 2.954119 2.446631 6.572468 6.659866 4.660683 4.531362 3.805816 5.020302 5.871536 4.817015 2.439008 1.397346 2.778309 0.000000 7.114712 6.536943 5.090870 4.211442 8.725447 8.630716 4.809681 4.802588 3.814117 4.470411 6.224616 5.698892 2.437186 2.789462 1.393776 2.411779 0.000000 7.047892 6.337300 4.192343 3.720187 7.955352 8.031531 5.249804 5.090030 4.311659 5.271140 6.465234 5.641134 2.816581 2.417949 2.410412 1.392328 1.393938 0.000000 3.749627 3.517420 1.239884 1.358746 3.614166 3.740495 4.140201 3.951270 3.996448 5.272144 4.808339 3.358016 3.612015 2.471099 4.801182 3.056682 5.131031 4.408213 0.000000 3.220403 3.135945 2.353272 2.434308 2.208631 2.275137 4.765047 4.718807 4.814239 6.031469 5.282309 3.863706 4.786177 3.790072 6.084172 4.478436 6.539155 5.850512 1.482028 0.000000 2.368450 2.377106 3.728857 3.162695 2.133037 1.332832 4.847385 5.120881 4.967508 6.091022 5.569888 4.359687 5.315469 4.577447 6.695896 5.498673 7.360791 6.843253 2.693118 1.424119 0.000000 4.304105 4.335700 2.819468 3.688716 1.344559 2.231373 6.023896 5.784900 6.168800 7.348201 6.136481 4.695506 6.052090 4.948888 7.289429 5.391921 7.600687 6.758184 2.496378 1.389725 2.208946 0.000000 1.383841 1.390554 4.679821 3.404752 3.525015 2.391723 4.268606 4.941159 4.352017 5.345682 5.452987 4.529941 5.056789 4.679685 6.444579 5.835769 7.331821 7.069498 3.498757 2.667636 1.486962 3.682797 0.000000 5.571456 5.765177 5.304847 6.052266 1.459068 2.433256 8.036560 7.878944 8.321690 9.412782 7.935324 6.659688 8.419809 7.390463 9.714702 7.874985 10.091798 9.250745 4.974122 3.635347 3.524295 2.516433 4.808812 0.000000 2.450528 3.681605 5.134696 3.703292 6.250343 5.509064 1.084657 2.175779 2.208938 2.218574 2.779885 2.796555 3.480255 4.054111 4.564229 5.406132 5.795893 6.146470 4.326581 4.608673 4.392727 5.842136 3.621493 7.604607 0.000000 4.920396 5.714112 4.297663 3.808136 7.211385 7.017070 2.185963 1.085335 2.849791 2.806534 2.214551 2.211991 2.816298 3.330982 3.267187 4.119476 4.058646 4.428723 4.237036 5.260242 5.862000 6.291472 5.782392 8.534373 3.102776 0.000000 3.388521 2.935538 5.058572 2.909925 6.643193 5.903609 2.204053 3.487331 1.087234 2.208901 4.739975 4.316488 2.178755 2.907307 3.252205 4.222274 4.471406 4.859591 4.121756 4.703335 4.611517 6.092624 3.780978 8.090470 2.423538 3.872435 0.000000 5.408765 5.852557 6.203582 4.800499 8.720487 8.187981 2.221261 2.778676 2.229980 1.084462 3.856364 4.278001 2.818148 4.117607 2.829647 5.081741 4.101581 5.074199 5.770473 6.696885 6.924359 7.967933 6.308195 10.138170 3.104047 2.586670 3.106999 0.000000 4.629446 5.059645 6.801514 5.015760 8.507292 7.721130 2.243458 3.506959 2.233944 1.083824 4.396261 4.794499 3.508165 4.725614 3.943268 5.937577 5.333644 6.189985 6.062135 6.661666 6.510633 8.000650 5.550779 9.916463 2.519273 3.831894 2.488242 1.824937 0.000000 5.367730 6.917954 5.509511 5.552122 7.525334 7.370158 3.495660 2.238483 4.813058 4.401407 1.084171 2.239663 5.195942 5.535287 5.753856 6.344874 6.525153 6.792487 5.528249 6.095486 6.509970 6.837089 6.497095 8.633487 3.809058 2.502054 5.655177 4.297135 5.113946 0.000000 4.008693 5.828929 5.728188 5.263370 6.890733 6.443559 2.768486 2.228493 4.283644 3.846700 1.084904 2.232926 5.135853 5.552841 5.975711 6.660512 7.008655 7.309711 5.358828 5.598564 5.615252 6.465927 5.298484 8.031319 2.565624 3.101638 4.857698 4.158947 4.280806 1.826454 0.000000 2.713112 4.195279 3.454152 3.275553 4.549383 4.283700 2.762698 2.224448 3.761892 4.266063 2.233980 1.084271 4.228074 4.010068 5.404261 5.054625 6.215048 6.063416 2.996023 3.119142 3.393261 3.976800 3.566376 5.789130 2.593244 3.095829 4.144282 4.793290 4.938541 3.120687 2.520135 0.000000 4.474511 5.598225 3.049956 3.703467 5.440833 5.562110 3.491931 2.235877 4.352441 4.776582 2.241036 1.083534 4.294468 3.971873 5.154919 4.615699 5.658964 5.418214 3.264409 3.918176 4.709919 4.530271 5.168924 6.577581 3.827962 2.497200 5.051099 4.920284 5.681427 2.541583 3.120494 1.824823 0.000000 6.473733 6.180565 5.999956 4.575829 9.106499 8.726442 3.689280 4.100705 2.727609 2.783816 5.493102 5.401556 2.142434 3.387657 1.083645 3.861947 2.147125 3.390969 5.709945 6.916938 7.398874 8.169325 6.975697 10.546310 4.666463 3.526286 3.455966 2.293801 3.473853 5.878531 6.047555 5.904260 5.732043 0.000000 6.206257 5.383823 2.542803 2.665134 6.112046 6.379606 5.416067 5.193800 4.664662 5.951185 6.412197 5.190892 3.413689 2.147343 3.859457 1.081297 3.393999 2.151091 2.856638 4.192557 5.350858 4.882964 5.932369 7.315824 6.052282 4.864709 4.973078 6.078052 6.858781 6.880193 7.208322 5.321683 4.849246 4.943071 0.000000 8.129023 7.561030 6.086622 5.295490 9.797873 9.714580 5.642403 5.606985 4.679041 5.111896 6.974648 6.587659 3.414005 3.873548 2.151081 3.396745 1.084109 2.155353 6.196589 7.616108 8.443204 8.656131 8.384921 11.154704 6.663328 4.767463 5.351047 4.572607 5.911443 7.167140 7.769399 7.180564 6.521164 2.470885 4.294073 0.000000 2.871364 2.002647 3.160693 1.010484 4.610207 4.118100 3.174105 3.749309 2.577847 4.005521 4.883999 3.796665 2.647611 2.076682 4.003413 3.263491 4.735753 4.439943 2.036560 2.561571 2.800318 3.928059 2.649715 6.061685 3.265612 4.170501 2.294136 4.735488 4.578602 5.801614 5.195546 3.353765 4.217116 4.724627 3.556885 5.801260 0.000000 8.023487 7.249097 4.705711 4.590239 8.545646 8.747116 6.304821 6.044220 5.395597 6.330191 7.356793 6.499302 3.900546 3.397434 3.396934 2.146020 2.156586 1.083988 5.105978 6.538184 7.624546 7.300791 7.970826 9.764240 7.202774 5.325286 5.923869 6.071589 7.250904 7.599945 8.251307 6.945545 6.146438 4.291517 2.473719 2.491537 5.365596 0.000000 5.283531 5.300689 2.731725 4.189285 2.122252 3.245340 6.659654 6.229520 6.792502 7.971727 6.557384 5.084566 6.480749 5.274828 7.609397 5.464738 7.745290 6.774842 2.879003 2.242441 3.273436 1.077601 4.733057 2.816604 6.600888 6.599642 6.828815 8.485547 8.711921 7.127108 7.011026 4.538861 4.689689 8.547304 4.807995 8.759589 4.632289 7.179509 0.000000 2.011278 2.013462 5.686604 4.462851 3.819613 2.505083 5.135095 5.883935 5.248349 6.137217 6.271400 5.458065 6.053644 5.727943 7.425313 6.874772 8.346855 8.104958 4.523511 3.526358 2.153780 4.308644 1.088176 4.889320 4.359720 6.776107 4.571504 7.149199 6.192328 7.323577 5.974609 4.450027 6.131286 7.900602 6.943362 9.389317 3.668971 9.001093 5.385380 0.000000 5.624103 6.170039 5.923014 6.632291 2.093079 2.729864 8.207993 8.021793 8.666772 9.630580 7.883881 6.738685 8.906612 7.982845 10.227860 8.574396 10.698194 9.940646 5.574260 4.205968 3.909125 3.212566 5.039379 1.089869 7.679834 8.757254 8.455364 10.371581 10.085001 8.559108 7.869907 5.837371 6.718268 10.998730 8.095035 11.763663 6.582803 10.508623 3.566572 5.007080 0.000000 6.301001 6.472321 5.176982 6.303734 2.076376 3.311765 8.463074 8.144359 8.737127 9.851509 8.197733 6.866262 8.673990 7.550071 9.899911 7.863257 10.143985 9.204272 5.099186 3.953885 4.201289 2.622645 5.598292 1.088014 8.143499 8.697420 8.605810 10.492860 10.447029 8.797187 8.412691 6.114680 6.610859 10.786416 7.202992 11.179548 6.479306 9.616675 2.477170 5.814062 1.781138 0.000000 6.021873 5.912051 5.981575 6.516288 2.094385 2.743261 8.657899 8.642295 8.812597 9.967992 8.795942 7.513160 8.917361 7.873608 10.219345 8.341400 10.589141 9.726769 5.552078 4.191249 3.907729 3.197197 5.068680 1.090023 8.194656 9.303976 8.464902 10.745170 10.412767 9.550276 8.856792 6.604218 7.487470 11.056779 7.750597 11.655405 6.437331 10.223304 3.539965 4.990708 1.783422 1.781495 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:-1.3315,2.2618,.8012;-1.1263,.8266,2.459;-.4685,-1.9911,-1.3161;.3026,-.89,.5268;-4.2461,-.6899,-.2951;-3.955,.3053,.5628;1.7922,2.0722,-.1646;1.757,1.6086,-1.5867;2.2574,1.1404,.9457;3.1099,2.3162,.5303;1.2095,2.5248,-2.6566;.4297,1.2987,-2.2362;2.6571,-.2687,.6454;1.6737,-1.2525,.4204;3.9993,-.6552,.5745;2.0361,-2.5722,.1385;4.3665,-1.9665,.2774;3.3802,-2.9267,.0579;-.6755,-1.2473,-.346;-2.0476,-.7484,-.0914;-2.6294,.2832,.6994;-3.1435,-1.3378,-.7103;-2.0464,1.3492,1.5568;-5.6317,-.9653,-.6599;.9716,2.728,.1057;2.5889,.9761,-1.8799;1.7194,1.2598,1.8829;4.0096,2.1074,-.038;3.1928,3.1509,1.2166;1.6871,2.5205,-3.6298;.8344,3.4922,-2.3396;-.4611,1.4482,-1.6363;.3783,.4604,-2.9208;4.7668,.0898,.7479;1.2657,-3.316,-.0112;5.4151,-2.236,.2232;.0763,-.2033,1.2328;3.6513,-3.9523,-.1651;-3.1934,-2.1682,-1.3953;-2.802,1.8909,2.1222;-6.0711,-.0796,-1.1183;-5.6413,-1.7897,-1.3699;-6.1976,-1.2394,.2305; 0.3770970 0.1731189 0.1516549 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= 1.52D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-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= 661 661 661 661 661 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84066694706 -1136.84066695 1 1.132197292773e+03 -6.932705920929e+03 2.525734594832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 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 4.4362 279.49 0.2229 0.000 87 88 0.69553 -1136.67764113 2 Singlet-A 4.7188 262.74 0.1120 0.000 81 88 0.10009 85 88 0.12311 86 88 0.63057 87 90 -0.23177 3 Singlet-A 5.0000 247.97 0.0606 0.000 81 88 0.41447 82 88 -0.18798 84 88 0.28229 85 88 0.40848 86 88 -0.12936 4 Singlet-A 5.0857 243.79 0.0711 0.000 84 88 0.11479 85 88 -0.26032 85 91 0.10137 86 88 0.26440 86 90 0.12442 86 91 0.16641 87 90 0.50325 87 91 -0.10395 5 Singlet-A 5.2620 235.62 0.0306 0.000 87 89 0.68739 6 Singlet-A 5.4534 227.35 0.0567 0.000 84 88 0.46528 85 88 -0.34054 86 89 -0.12896 86 91 -0.11277 87 90 -0.13256 87 91 0.31891 7 Singlet-A 5.4846 226.06 0.0859 0.000 81 88 0.13341 85 88 -0.16808 86 89 0.10896 86 90 0.41357 87 90 -0.30373 87 91 -0.38702 8 Singlet-A 5.5673 222.70 0.1669 0.000 81 88 0.35604 82 88 -0.32124 84 88 -0.34226 85 88 -0.27514 86 89 -0.12163 86 90 -0.13568 86 91 -0.11112 9 Singlet-A 5.6412 219.78 0.0235 0.000 81 88 0.11559 83 88 -0.14492 86 89 0.61319 87 91 0.19255 10 Singlet-A 5.6598 219.06 0.0063 0.000 83 88 0.68342 86 89 0.13104 PT27174.700S Tue Oct 4 14:45:24 2022 -24.70610 -24.69920 -19.10444 -14.41486 -14.35711 -14.35492 -10.35077 -10.29877 -10.22845 -10.22537 -10.22144 -10.20850 -10.19956 -10.18873 -10.17811 -10.17637 -10.17496 -10.17491 -10.17391 -10.17330 -10.17228 -10.16515 -10.16263 -10.16065 -1.26715 -1.21018 -1.08021 -1.05455 -0.94916 -0.87793 -0.87350 -0.85493 -0.83451 -0.81667 -0.75983 -0.75565 -0.75200 -0.70253 -0.65893 -0.64349 -0.63245 -0.62071 -0.60265 -0.59451 -0.58321 -0.58072 -0.57300 -0.56268 -0.55590 -0.54866 -0.53062 -0.50865 -0.49809 -0.49346 -0.49128 -0.48566 -0.47057 -0.46478 -0.45310 -0.44853 -0.44191 -0.43794 -0.42961 -0.42904 -0.42736 -0.42250 -0.41641 -0.40847 -0.40125 -0.38539 -0.38061 -0.36869 -0.36028 -0.36003 -0.35443 -0.33853 -0.33633 -0.33319 -0.30809 -0.30559 -0.28685 -0.28298 -0.27919 -0.27116 -0.26666 -0.24618 -0.23363 -0.04709 -0.02070 -0.01715 -0.00798 0.00685 0.01299 0.01537 0.02041 0.02546 0.03144 0.03273 0.03810 0.04249 0.04346 0.04927 0.05300 0.05521 0.05870 0.06292 0.06868 0.07040 0.07172 0.07619 0.08027 0.08194 0.08607 0.08791 0.09179 0.09952 0.10285 0.10584 0.10750 0.11245 0.11633 0.11887 0.12196 0.12776 0.12996 0.13427 0.13567 0.13747 0.13894 0.14494 0.14587 0.15083 0.15185 0.15399 0.15774 0.16203 0.16415 0.16622 0.16702 0.17411 0.17600 0.17829 0.17995 0.18220 0.18507 0.18523 0.19086 0.19313 0.19574 0.19834 0.20014 0.20241 0.20520 0.20578 0.20707 0.20954 0.21219 0.21351 0.21671 0.21913 0.22224 0.22714 0.23065 0.23134 0.23240 0.23608 0.23817 0.23872 0.24067 0.24284 0.24653 0.25138 0.25233 0.25730 0.25996 0.26440 0.26507 0.27147 0.27381 0.27637 0.28021 0.28327 0.28364 0.28660 0.28940 0.29464 0.29685 0.30046 0.30268 0.30604 0.30979 0.31370 0.31664 0.31832 0.32483 0.32814 0.33219 0.33836 0.34207 0.34284 0.34997 0.35226 0.35652 0.35826 0.36439 0.36530 0.36924 0.37244 0.37383 0.37930 0.38470 0.38960 0.39471 0.39923 0.40852 0.41396 0.41912 0.42349 0.42957 0.43678 0.44062 0.44589 0.45415 0.45676 0.46137 0.47002 0.47357 0.48406 0.49034 0.49268 0.50020 0.51462 0.51685 0.52593 0.52953 0.53684 0.54648 0.54835 0.55246 0.56140 0.56644 0.56699 0.57318 0.58105 0.58504 0.59185 0.59723 0.60617 0.60975 0.61272 0.61814 0.62556 0.62982 0.63218 0.63836 0.64516 0.65181 0.65705 0.66169 0.66885 0.67369 0.67923 0.68538 0.68900 0.69110 0.69359 0.69587 0.69878 0.70487 0.70911 0.71355 0.71467 0.72316 0.72710 0.72782 0.73839 0.74007 0.74234 0.75040 0.75326 0.75772 0.76477 0.77315 0.77438 0.77800 0.78511 0.79439 0.80570 0.81254 0.81586 0.82020 0.82393 0.82855 0.83535 0.84055 0.85526 0.85734 0.86362 0.86832 0.87255 0.87623 0.88428 0.89906 0.90202 0.90966 0.91719 0.92599 0.93136 0.94699 0.95301 0.95636 0.97010 0.97412 0.97820 0.98594 0.98976 1.01003 1.01990 1.02430 1.03414 1.04830 1.05257 1.05638 1.06904 1.07141 1.08220 1.08990 1.10947 1.11499 1.12089 1.12461 1.13949 1.14449 1.15896 1.17061 1.17849 1.19306 1.22024 1.23115 1.24808 1.25179 1.26703 1.27270 1.28379 1.29412 1.30393 1.31176 1.32147 1.33497 1.34616 1.35280 1.35594 1.36639 1.38056 1.39901 1.40893 1.41875 1.42979 1.43931 1.44097 1.44626 1.46564 1.47141 1.48139 1.49614 1.50233 1.50534 1.51424 1.51631 1.52022 1.53123 1.54205 1.54396 1.54508 1.55804 1.55985 1.56758 1.57290 1.57742 1.57952 1.58159 1.59533 1.60489 1.61193 1.61569 1.62102 1.63307 1.63790 1.64185 1.64641 1.65558 1.66678 1.67111 1.67506 1.68059 1.68586 1.70676 1.71675 1.72859 1.73804 1.74669 1.75082 1.75722 1.75817 1.76605 1.77209 1.78238 1.78835 1.79999 1.80957 1.81435 1.82281 1.82429 1.84615 1.85520 1.86224 1.86965 1.87726 1.88468 1.89180 1.90305 1.90930 1.91948 1.92506 1.92650 1.93713 1.93907 1.95441 1.95825 1.97350 1.98752 1.99076 2.00183 2.00811 2.02185 2.02813 2.03212 2.04293 2.05168 2.05355 2.06407 2.07336 2.07731 2.08146 2.09016 2.09455 2.10508 2.13870 2.14589 2.16425 2.16626 2.18430 2.19212 2.19690 2.20568 2.20848 2.22055 2.23740 2.23897 2.26848 2.27246 2.29676 2.31132 2.32191 2.33573 2.35127 2.35988 2.37470 2.38039 2.39603 2.39720 2.41905 2.42643 2.44640 2.45700 2.47155 2.47388 2.48042 2.48381 2.48527 2.50925 2.51974 2.53653 2.54034 2.57155 2.59428 2.59623 2.60959 2.61532 2.63996 2.64872 2.65383 2.66867 2.67711 2.68371 2.69421 2.71276 2.72062 2.72446 2.72995 2.73585 2.75260 2.75871 2.76159 2.76650 2.78009 2.78886 2.79397 2.79911 2.81049 2.82072 2.83680 2.84388 2.85521 2.86027 2.87260 2.88132 2.88734 2.89404 2.90961 2.91209 2.91883 2.93273 2.93782 2.94499 2.95118 2.96132 2.96470 2.97540 2.98864 3.00799 3.02507 3.02775 3.03572 3.05181 3.05670 3.06940 3.07863 3.10810 3.12800 3.14715 3.17395 3.18462 3.19295 3.22241 3.24079 3.25728 3.30702 3.33486 3.35224 3.36770 3.38041 3.39131 3.42446 3.43839 3.46590 3.48600 3.51454 3.54995 3.57526 3.58000 3.58912 3.61423 3.62710 3.63578 3.67914 3.68702 3.73079 3.73456 3.75749 3.77630 3.78416 3.79835 3.82433 3.83256 3.85320 3.85833 3.88811 3.89827 3.94297 3.97344 4.00745 4.01100 4.03575 4.05767 4.07333 4.08038 4.10984 4.13798 4.15243 4.19618 4.22117 4.30186 4.36771 4.37697 4.44634 4.54395 4.60348 4.65531 4.77194 4.85241 4.89361 4.89876 4.98961 5.10949 5.14058 5.29802 5.43748 5.81865 6.38578 6.39498 6.43868 6.49611 6.58890 6.68555 23.62074 23.68004 23.76416 23.87404 23.88550 23.89736 23.92583 23.93212 23.93909 23.95283 23.97163 23.98590 24.01680 24.02350 24.07603 24.10055 24.10839 24.19264 35.50842 35.57286 35.66205 50.04976 66.77924 66.82716 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 -0.094353 -0.121071 -0.455209 0.108670 0.065298 -0.139824 0.112961 -0.135818 -0.686985 -0.673989 -0.424845 -0.406778 1.076238 0.322518 -0.369710 -0.054447 -0.509965 -0.372913 -0.424720 0.960039 -0.844735 -0.030946 -0.199256 -0.279987 0.177754 0.175730 0.205363 0.162515 0.169105 0.166634 0.164540 0.188848 0.178563 0.161135 0.168109 0.162403 0.296578 0.164531 0.189627 0.254268 0.203088 0.188778 0.202255 0.00000 -4.9967 0.3687 1.5038 5.2311 -98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052 29.6315 -12.0118 -17.6197 10.6471 6.0517 1.8052 -185.2781 1.8233 18.9328 -19.9820 -66.6498 -40.6685 -30.4964 22.4607 19.8858 -10.1161 -5259.0480 -2367.9819 -1330.1803 265.6607 226.2857 -52.7674 72.6932 -52.9948 56.1060 -1373.7324 -1314.0068 -649.7562 105.7665 -0.8181 26.6514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 APULGAR 2022-10-04T00:00:00.000 0 Electronic spectrum sedaxane_cis CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8406669 RMSD=8.505e-10 PG=C01 [X(C18H19F2N3O1)] 0 1.3937706043 2.1801564861 -1.0832517132 0 1.1238338635 0.4866891675 -2.4650638518 0 0.4346208177 -1.6124471761 1.7471252024 0 -0.3286658695 -0.8235342942 -0.2525388982 0 4.2346906452 -0.6271240741 0.4844991224 0 3.9614511025 0.2130646888 -0.5306542356 0 -1.7207046815 2.2589340729 -0.0734016161 0 -1.6799051887 2.0478142637 1.4072174888 0 -2.2282680485 1.1639634504 -1.0012814586 0 -3.0399337569 2.4201719371 -0.7891869763 0 -1.0910440196 3.1178271001 2.2972545423 0 -0.3535811657 1.813586876 2.0896360156 0 -2.6652042361 -0.1585493995 -0.4576300421 0 -1.7083330529 -1.1188525483 -0.073424583 0 -4.0171066596 -0.484546648 -0.3096051662 0 -2.1056445052 -2.3577771703 0.4362654267 0 -4.4187674542 -1.7123508572 0.2136327338 0 -3.4583249243 -2.6505810202 0.5882502644 0 0.6502534471 -1.0547596997 0.6609399718 0 2.0329140151 -0.650925115 0.3122653957 0 2.6340117712 0.2093758787 -0.6503760708 0 3.1192298835 -1.1583513558 1.0149551327 0 2.0711574045 1.1284240098 -1.6748770795 0 5.6164193989 -0.87854099 0.8800943913 0 -0.8848600281 2.8318591715 -0.4601845077 0 -2.5259512214 1.5021360163 1.8126712929 0 -1.6997496508 1.1021994089 -1.9494018069 0 -3.937590285 2.3412729732 -0.1858242798 0 -3.1074844957 3.1255496725 -1.6092808673 0 -1.5553546997 3.2972045618 3.260408567 0 -0.6919622766 4.0034635608 1.8141417333 0 0.5329654694 1.8288060735 1.4655797 0 -0.3175902605 1.1053942835 2.9089128895 0 -4.7646370345 0.2429010536 -0.6033801281 0 -1.3555445395 -3.088251391 0.7063757297 0 -5.4740983948 -1.9353545973 0.322438628 0 -0.0918207984 -0.276984482 -1.0687901838 0 -3.7564937099 -3.6129920577 0.9881130477 0 3.1538680215 -1.8585925411 1.8332988899 0 2.8346270664 1.5400241893 -2.3320115765 0 6.0879447758 0.0590059069 1.1741763839 0 5.611346045 -1.5672849664 1.7223417066 0 6.1617889106 -1.3203434799 0.046108681 Gaussian 16 4-Oct-2022 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 scrf=(smd,Solvent=Water) 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:1.3938,2.1802,-1.0833;1.1238,.4867,-2.4651;.4346,-1.6124,1.7471;-.3287,-.8235,-.2525;4.2347,-.6271,.4845;3.9615,.2131,-.5307;-1.7207,2.2589,-.0734;-1.6799,2.0478,1.4072;-2.2283,1.164,-1.0013;-3.0399,2.4202,-.7892;-1.091,3.1178,2.2973;-.3536,1.8136,2.0896;-2.6652,-.1585,-.4576;-1.7083,-1.1189,-.0734;-4.0171,-.4845,-.3096;-2.1056,-2.3578,.4363;-4.4188,-1.7124,.2136;-3.4583,-2.6506,.5883;.6503,-1.0548,.6609;2.0329,-.6509,.3123;2.634,.2094,-.6504;3.1192,-1.1584,1.015;2.0712,1.1284,-1.6749;5.6164,-.8785,.8801;-.8849,2.8319,-.4602;-2.526,1.5021,1.8127;-1.6998,1.1022,-1.9494;-3.9376,2.3413,-.1858;-3.1075,3.1256,-1.6093;-1.5554,3.2972,3.2604;-.692,4.0035,1.8141;.533,1.8288,1.4656;-.3176,1.1054,2.9089;-4.7646,.2429,-.6034;-1.3555,-3.0883,.7064;-5.4741,-1.9354,.3224;-.0918,-.277,-1.0688;-3.7565,-3.613,.9881;3.1539,-1.8586,1.8333;2.8346,1.54,-2.332;6.0879,.059,1.1742;5.6113,-1.5673,1.7223;6.1618,-1.3203,.0461; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sedaxane_cis CONF1 water 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 2137.9704227246 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 -0.0479237353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202295 0.000000 4.828545 4.756461 0.000000 3.560762 2.953254 2.281150 0.000000 4.290629 4.429213 4.123787 4.626665 0.000000 3.281432 3.445124 4.578133 4.422328 1.345776 0.000000 3.275051 4.117317 4.790338 3.386956 6.641334 6.056530 0.000000 3.958211 5.029178 4.240787 3.581240 6.556611 6.240717 1.496151 0.000000 3.762782 3.719939 4.727914 2.849430 6.869161 6.279994 1.522348 2.623502 0.000000 4.449923 4.887114 5.896391 4.261525 7.989271 7.345580 1.509540 2.610081 1.510578 0.000000 4.298994 5.874372 5.000579 4.755733 6.758268 6.477841 2.598881 1.511242 3.998900 3.716317 0.000000 3.640718 4.968773 3.532179 3.527154 5.439281 5.295951 2.597324 1.509865 3.672905 3.983975 1.512613 0.000000 4.726122 4.336235 4.072306 2.437966 6.979665 6.637469 2.623726 3.052296 1.495162 2.626815 4.560922 3.965033 0.000000 4.639640 4.039662 2.854871 1.422243 5.989374 5.842047 3.377809 3.495839 2.518432 3.848398 4.893937 3.887594 1.409042 0.000000 6.080852 5.658495 5.031916 3.704425 8.291145 8.012048 3.585518 3.850044 2.529021 3.101976 5.323031 4.945624 1.398508 2.405943 0.000000 5.928548 5.190205 2.954119 2.446631 6.572468 6.659866 4.660683 4.531362 3.805816 5.020302 5.871536 4.817015 2.439008 1.397346 2.778309 0.000000 7.114712 6.536943 5.090870 4.211442 8.725447 8.630716 4.809681 4.802588 3.814117 4.470411 6.224616 5.698892 2.437186 2.789462 1.393776 2.411779 0.000000 7.047892 6.337300 4.192343 3.720187 7.955352 8.031531 5.249804 5.090030 4.311659 5.271140 6.465234 5.641134 2.816581 2.417949 2.410412 1.392328 1.393938 0.000000 3.749627 3.517420 1.239884 1.358746 3.614166 3.740495 4.140201 3.951270 3.996448 5.272144 4.808339 3.358016 3.612015 2.471099 4.801182 3.056682 5.131031 4.408213 0.000000 3.220403 3.135945 2.353272 2.434308 2.208631 2.275137 4.765047 4.718807 4.814239 6.031469 5.282309 3.863706 4.786177 3.790072 6.084172 4.478436 6.539155 5.850512 1.482028 0.000000 2.368450 2.377106 3.728857 3.162695 2.133037 1.332832 4.847385 5.120881 4.967508 6.091022 5.569888 4.359687 5.315469 4.577447 6.695896 5.498673 7.360791 6.843253 2.693118 1.424119 0.000000 4.304105 4.335700 2.819468 3.688716 1.344559 2.231373 6.023896 5.784900 6.168800 7.348201 6.136481 4.695506 6.052090 4.948888 7.289429 5.391921 7.600687 6.758184 2.496378 1.389725 2.208946 0.000000 1.383841 1.390554 4.679821 3.404752 3.525015 2.391723 4.268606 4.941159 4.352017 5.345682 5.452987 4.529941 5.056789 4.679685 6.444579 5.835769 7.331821 7.069498 3.498757 2.667636 1.486962 3.682797 0.000000 5.571456 5.765177 5.304847 6.052266 1.459068 2.433256 8.036560 7.878944 8.321690 9.412782 7.935324 6.659688 8.419809 7.390463 9.714702 7.874985 10.091798 9.250745 4.974122 3.635347 3.524295 2.516433 4.808812 0.000000 2.450528 3.681605 5.134696 3.703292 6.250343 5.509064 1.084657 2.175779 2.208938 2.218574 2.779885 2.796555 3.480255 4.054111 4.564229 5.406132 5.795893 6.146470 4.326581 4.608673 4.392727 5.842136 3.621493 7.604607 0.000000 4.920396 5.714112 4.297663 3.808136 7.211385 7.017070 2.185963 1.085335 2.849791 2.806534 2.214551 2.211991 2.816298 3.330982 3.267187 4.119476 4.058646 4.428723 4.237036 5.260242 5.862000 6.291472 5.782392 8.534373 3.102776 0.000000 3.388521 2.935538 5.058572 2.909925 6.643193 5.903609 2.204053 3.487331 1.087234 2.208901 4.739975 4.316488 2.178755 2.907307 3.252205 4.222274 4.471406 4.859591 4.121756 4.703335 4.611517 6.092624 3.780978 8.090470 2.423538 3.872435 0.000000 5.408765 5.852557 6.203582 4.800499 8.720487 8.187981 2.221261 2.778676 2.229980 1.084462 3.856364 4.278001 2.818148 4.117607 2.829647 5.081741 4.101581 5.074199 5.770473 6.696885 6.924359 7.967933 6.308195 10.138170 3.104047 2.586670 3.106999 0.000000 4.629446 5.059645 6.801514 5.015760 8.507292 7.721130 2.243458 3.506959 2.233944 1.083824 4.396261 4.794499 3.508165 4.725614 3.943268 5.937577 5.333644 6.189985 6.062135 6.661666 6.510633 8.000650 5.550779 9.916463 2.519273 3.831894 2.488242 1.824937 0.000000 5.367730 6.917954 5.509511 5.552122 7.525334 7.370158 3.495660 2.238483 4.813058 4.401407 1.084171 2.239663 5.195942 5.535287 5.753856 6.344874 6.525153 6.792487 5.528249 6.095486 6.509970 6.837089 6.497095 8.633487 3.809058 2.502054 5.655177 4.297135 5.113946 0.000000 4.008693 5.828929 5.728188 5.263370 6.890733 6.443559 2.768486 2.228493 4.283644 3.846700 1.084904 2.232926 5.135853 5.552841 5.975711 6.660512 7.008655 7.309711 5.358828 5.598564 5.615252 6.465927 5.298484 8.031319 2.565624 3.101638 4.857698 4.158947 4.280806 1.826454 0.000000 2.713112 4.195279 3.454152 3.275553 4.549383 4.283700 2.762698 2.224448 3.761892 4.266063 2.233980 1.084271 4.228074 4.010068 5.404261 5.054625 6.215048 6.063416 2.996023 3.119142 3.393261 3.976800 3.566376 5.789130 2.593244 3.095829 4.144282 4.793290 4.938541 3.120687 2.520135 0.000000 4.474511 5.598225 3.049956 3.703467 5.440833 5.562110 3.491931 2.235877 4.352441 4.776582 2.241036 1.083534 4.294468 3.971873 5.154919 4.615699 5.658964 5.418214 3.264409 3.918176 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3.953885 4.201289 2.622645 5.598292 1.088014 8.143499 8.697420 8.605810 10.492860 10.447029 8.797187 8.412691 6.114680 6.610859 10.786416 7.202992 11.179548 6.479306 9.616675 2.477170 5.814062 1.781138 0.000000 6.021873 5.912051 5.981575 6.516288 2.094385 2.743261 8.657899 8.642295 8.812597 9.967992 8.795942 7.513160 8.917361 7.873608 10.219345 8.341400 10.589141 9.726769 5.552078 4.191249 3.907729 3.197197 5.068680 1.090023 8.194656 9.303976 8.464902 10.745170 10.412767 9.550276 8.856792 6.604218 7.487470 11.056779 7.750597 11.655405 6.437331 10.223304 3.539965 4.990708 1.783422 1.781495 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:-1.3315,2.2618,.8012;-1.1263,.8266,2.459;-.4685,-1.9911,-1.3161;.3026,-.89,.5268;-4.2461,-.6899,-.2951;-3.955,.3053,.5628;1.7922,2.0722,-.1646;1.757,1.6086,-1.5867;2.2574,1.1404,.9457;3.1099,2.3162,.5303;1.2095,2.5248,-2.6566;.4297,1.2987,-2.2362;2.6571,-.2687,.6454;1.6737,-1.2525,.4204;3.9993,-.6552,.5745;2.0361,-2.5722,.1385;4.3665,-1.9665,.2774;3.3802,-2.9267,.0579;-.6755,-1.2473,-.346;-2.0476,-.7484,-.0914;-2.6294,.2832,.6994;-3.1435,-1.3378,-.7103;-2.0464,1.3492,1.5568;-5.6317,-.9653,-.6599;.9716,2.728,.1057;2.5889,.9761,-1.8799;1.7194,1.2598,1.8829;4.0096,2.1074,-.038;3.1928,3.1509,1.2166;1.6871,2.5205,-3.6298;.8344,3.4922,-2.3396;-.4611,1.4482,-1.6363;.3783,.4604,-2.9208;4.7668,.0898,.7479;1.2657,-3.316,-.0112;5.4151,-2.236,.2232;.0763,-.2033,1.2328;3.6513,-3.9523,-.1651;-3.1934,-2.1682,-1.3953;-2.802,1.8909,2.1222;-6.0711,-.0796,-1.1183;-5.6413,-1.7897,-1.3699;-6.1976,-1.2394,.2305; 0.3770970 0.1731189 0.1516549 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= 1.03D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.99D-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= 1230 1230 1230 1230 1230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84615826055 -1136.91555585647 -0.069397595919 -1136.91563018941 -0.000074332938 -1136.91591411765 -0.000283928237 -1136.91593728565 -0.000023168002 -1136.91594035305 -0.000003067400 -1136.91594079384 -0.000000440789 -1136.91594082526 -0.000000031425 -1136.91594082623 -0.000000000967 -1136.91594082634 -0.000000000106 -1136.91594082644 -0.000000000102 -1136.91594082654 -0.000000000104 -1136.91594083 12 1.131845133023e+03 -6.932770049158e+03 2.526075608932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827993770 LenY= 2826427518 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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2.55376 2.56104 2.57594 2.59874 2.62613 2.63221 2.65772 2.67227 2.68471 2.69953 2.70309 2.70861 2.71932 2.72142 2.73681 2.74605 2.75412 2.75774 2.77926 2.78851 2.79704 2.79763 2.81422 2.82098 2.82803 2.83518 2.83928 2.84389 2.86515 2.87047 2.88467 2.89237 2.89626 2.90008 2.90260 2.91321 2.91780 2.92320 2.93021 2.93466 2.94745 2.95248 2.95724 2.96118 2.97385 2.97485 2.99266 2.99745 2.99884 3.00329 3.01287 3.01813 3.02128 3.03231 3.03415 3.04553 3.05594 3.06009 3.06294 3.07289 3.08372 3.09283 3.09630 3.09700 3.11644 3.12361 3.12927 3.15015 3.15525 3.16368 3.16816 3.17197 3.17836 3.18113 3.19841 3.20085 3.20971 3.21655 3.21924 3.22309 3.22939 3.23431 3.23858 3.25046 3.25779 3.26622 3.27428 3.27847 3.28451 3.29136 3.30013 3.30322 3.31387 3.32089 3.32948 3.33220 3.33745 3.35491 3.35969 3.36582 3.37517 3.38694 3.39140 3.40253 3.40929 3.41711 3.42595 3.43700 3.43880 3.44443 3.44801 3.45482 3.46718 3.46802 3.47544 3.48956 3.49565 3.49884 3.51400 3.51996 3.52121 3.53501 3.54154 3.54692 3.56164 3.56593 3.57010 3.58144 3.58544 3.59594 3.59930 3.61384 3.62156 3.62582 3.63010 3.63730 3.65383 3.66790 3.67349 3.68426 3.69004 3.70192 3.71092 3.71779 3.72740 3.73986 3.74825 3.75731 3.77550 3.78440 3.79153 3.79996 3.81044 3.81331 3.81815 3.83001 3.83771 3.84230 3.84582 3.85833 3.88130 3.89976 3.92238 3.95014 3.95726 3.96178 3.96921 3.97631 3.98130 3.98826 3.99761 4.01023 4.01890 4.03299 4.04596 4.04628 4.05368 4.07393 4.07835 4.08939 4.10964 4.11283 4.12604 4.13352 4.14482 4.15870 4.16249 4.17098 4.18834 4.18981 4.19827 4.20656 4.22210 4.23329 4.24286 4.25429 4.25653 4.26164 4.26879 4.29519 4.30192 4.30426 4.31271 4.31750 4.32339 4.33736 4.34661 4.35317 4.36532 4.36812 4.37791 4.39746 4.40416 4.41114 4.42147 4.42619 4.43107 4.43958 4.44710 4.45617 4.46304 4.46640 4.47147 4.48396 4.49021 4.49193 4.50548 4.51364 4.52573 4.52787 4.53712 4.54482 4.54583 4.54635 4.56581 4.57029 4.58661 4.60074 4.61340 4.61845 4.63269 4.64713 4.66690 4.67530 4.69160 4.69877 4.71796 4.72976 4.73478 4.73626 4.74039 4.75409 4.76010 4.77601 4.78158 4.80156 4.80708 4.81847 4.83330 4.83717 4.84711 4.84975 4.87027 4.88200 4.89314 4.90366 4.92029 4.92257 4.93883 4.94948 4.96492 4.96722 4.98042 5.00365 5.02846 5.04065 5.08486 5.09049 5.13240 5.14067 5.16138 5.17352 5.17863 5.19603 5.23530 5.24970 5.26283 5.27451 5.29668 5.34495 5.36375 5.37555 5.39798 5.41814 5.44345 5.45594 5.47692 5.48456 5.54786 5.61183 5.62292 5.63929 5.65862 5.68584 5.70879 5.72424 5.75049 5.76588 5.77479 5.77628 5.79095 5.80663 5.82045 5.83810 5.86111 5.87720 5.89341 5.93775 5.97666 5.99971 6.05705 6.12879 6.17097 6.21791 6.27646 6.29446 6.38176 6.46028 6.52604 6.54767 6.57886 6.61088 6.61391 6.61595 6.63300 6.64165 6.64798 6.70316 6.71893 6.74111 6.74883 6.80834 6.83218 6.86436 6.89364 6.90962 6.93749 7.01791 7.08418 7.10408 7.14798 7.17456 7.19205 7.19571 7.19815 7.20590 7.20977 7.26172 7.29176 7.30006 7.30423 7.31627 7.32707 7.33614 7.34241 7.35151 7.36439 7.37171 7.38527 7.39213 7.39597 7.42064 7.42562 7.43947 7.45771 7.46129 7.47219 7.47866 7.48372 7.49851 7.55803 7.56287 7.56992 7.57646 7.59762 7.60577 7.61339 7.63950 7.65394 7.66020 7.68090 7.69317 7.69778 7.71804 7.73249 7.74816 7.75585 7.77255 7.81772 7.82477 7.87879 7.88023 7.89328 7.92878 7.94030 7.94690 7.94964 7.96205 7.97145 7.97773 7.99551 8.00422 8.01611 8.04450 8.05250 8.07337 8.09429 8.10101 8.13109 8.16067 8.20074 8.23992 8.28891 8.29788 8.33980 8.34461 8.35768 8.40871 8.44875 8.46225 8.49408 8.51372 8.53174 8.56438 8.65443 8.71369 8.84408 8.91865 8.94948 8.99914 9.09132 9.39074 10.16592 10.45672 10.48029 10.50667 10.58054 10.68560 10.77401 10.80285 10.87779 10.96109 11.03059 11.24186 11.40108 11.46072 12.19251 14.44530 14.50285 14.67664 14.85029 15.12362 19.33985 19.34804 19.37939 19.39972 19.40787 19.44664 19.46365 19.47309 19.67319 19.78485 24.11312 24.37097 24.37635 24.39722 24.46368 24.62815 24.67266 24.67754 24.70579 24.82070 24.96508 25.00347 25.14425 25.23258 25.36556 25.41206 25.46020 25.78641 36.14000 36.18877 36.24075 50.45017 67.01241 67.03438 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 -0.429494 -0.448557 -0.917389 -0.616448 -0.447390 -0.706484 -0.044197 -0.050124 -0.183725 -0.366953 -0.309028 -0.601197 0.788002 0.309469 -0.426624 -0.012036 -0.437528 -0.283932 0.655644 0.231184 -0.035059 0.017188 1.011030 -0.053203 0.143524 0.141990 0.160221 0.169945 0.162106 0.163336 0.157799 0.226595 0.171649 0.152410 0.156068 0.156072 0.331590 0.154894 0.222208 0.193166 0.161317 0.170599 0.161363 -0.00000 -4.9287 0.4306 1.5524 5.1854 -99.2486 -140.0504 -145.2306 10.6993 6.0505 1.5776 28.9280 -11.8739 -17.0541 10.6993 6.0505 1.5776 -185.1369 2.8145 20.1718 -20.4804 -65.3431 -40.1490 -30.3869 22.0767 19.7402 -9.7948 -5279.8579 -2367.9627 -1325.5062 265.7758 223.2803 -50.1034 71.1340 -51.8773 56.3510 -1375.8235 -1311.8493 -648.8213 103.4043 -1.2258 25.9043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 APULGAR 2022-10-04T00:00:00.000 0 Single Point sedaxane_cis CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.9159408 RMSD=1.992e-09 Dipole=1.9347869,0.0000422,-0.6469281 Quadrupole=21.1268194,-8.8706356,-12.2561838,-8.0250831,5.4751815,-1.875008 PG=C01[X(C18H19F2N3O1)] 0 1.3937706043 2.1801564861 -1.0832517132 0 1.1238338635 0.4866891675 -2.4650638518 0 0.4346208177 -1.6124471761 1.7471252024 0 -0.3286658695 -0.8235342942 -0.2525388982 0 4.2346906452 -0.6271240741 0.4844991224 0 3.9614511025 0.2130646888 -0.5306542356 0 -1.7207046815 2.2589340729 -0.0734016161 0 -1.6799051887 2.0478142637 1.4072174888 0 -2.2282680485 1.1639634504 -1.0012814586 0 -3.0399337569 2.4201719371 -0.7891869763 0 -1.0910440196 3.1178271001 2.2972545423 0 -0.3535811657 1.813586876 2.0896360156 0 -2.6652042361 -0.1585493995 -0.4576300421 0 -1.7083330529 -1.1188525483 -0.073424583 0 -4.0171066596 -0.484546648 -0.3096051662 0 -2.1056445052 -2.3577771703 0.4362654267 0 -4.4187674542 -1.7123508572 0.2136327338 0 -3.4583249243 -2.6505810202 0.5882502644 0 0.6502534471 -1.0547596997 0.6609399718 0 2.0329140151 -0.650925115 0.3122653957 0 2.6340117712 0.2093758787 -0.6503760708 0 3.1192298835 -1.1583513558 1.0149551327 0 2.0711574045 1.1284240098 -1.6748770795 0 5.6164193989 -0.87854099 0.8800943913 0 -0.8848600281 2.8318591715 -0.4601845077 0 -2.5259512214 1.5021360163 1.8126712929 0 -1.6997496508 1.1021994089 -1.9494018069 0 -3.937590285 2.3412729732 -0.1858242798 0 -3.1074844957 3.1255496725 -1.6092808673 0 -1.5553546997 3.2972045618 3.260408567 0 -0.6919622766 4.0034635608 1.8141417333 0 0.5329654694 1.8288060735 1.4655797 0 -0.3175902605 1.1053942835 2.9089128895 0 -4.7646370345 0.2429010536 -0.6033801281 0 -1.3555445395 -3.088251391 0.7063757297 0 -5.4740983948 -1.9353545973 0.322438628 0 -0.0918207984 -0.276984482 -1.0687901838 0 -3.7564937099 -3.6129920577 0.9881130477 0 3.1538680215 -1.8585925411 1.8332988899 0 2.8346270664 1.5400241893 -2.3320115765 0 6.0879447758 0.0590059069 1.1741763839 0 5.611346045 -1.5672849664 1.7223417066 0 6.1617889106 -1.3203434799 0.046108681