Gaussian 16 GINC-CABRERA ALCAMI Optimization Benzpyrimoxan CONF28 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 88 88 618 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H15F3N2O3)] C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.17800959999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3111,1.9043,-1.0641;-4.2604,2.8519,.5529;-5.4794,1.1224,.928;3.1172,.7783,-.9465;2.4125,.7012,1.265;1.081,-1.255,-.4775;2.1563,-3.2607,-.2336;4.3935,-3.3396,.533;3.3602,.2596,.3318;2.1687,2.7671,.0365;3.1644,2.2017,-.9571;2.4078,2.1205,1.3871;3.301,-1.233,.2532;2.1626,-1.9455,-.159;4.3867,-2.0048,.5908;-.1469,-1.9282,-.734;-1.2656,-.9419,-.5617;-2.434,-1.1037,-1.2986;-1.1951,.0937,.3644;-3.4366,.7731,-.185;-3.517,-.2603,-1.1113;-2.2715,.9459,.5512;3.2722,-3.8896,.1165;-4.6157,1.6624,.0533;4.3665,.5687,.6659;2.2923,3.8485,.1143;1.1469,2.5734,-.2996;4.1793,2.5421,-.7128;2.9442,2.5156,-1.9768;1.6238,2.3704,2.1008;3.3646,2.4583,1.8058;-.2793,-2.7583,-.0367;-.1472,-2.3433,-1.7442;5.2996,-1.5266,.9285;-2.5032,-1.8996,-2.03;-.3035,.251,.955;-4.4113,-.4175,-1.6994;-2.1824,1.7399,1.2801;3.249,-4.9707,.0523; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461679/Gau-3740802.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461679/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=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=2,25=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 Benzpyrimoxan CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3382 1.3381 1.3427 1.4007 1.4242 1.4015 1.4245 1.3221 1.4237 1.3174 1.3279 1.3361 1.3166 1.4959 1.1045 1.516 1.5164 1.0912 1.093 1.098 1.0894 1.0892 1.0977 1.4048 1.3741 1.0845 1.5013 1.0922 1.0921 1.3909 1.391 1.3854 1.0831 1.3856 1.0809 1.39 1.389 1.496 1.0819 1.0815 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.7857 111.9161 120.1406 116.9937 115.2594 111.944 108.3447 109.2975 108.8214 109.0591 109.3389 108.7334 109.9996 110.2709 109.9475 110.2241 107.6607 110.2492 109.8059 106.7518 110.2235 111.9117 107.8043 110.4235 106.6888 109.6619 111.8569 110.2376 107.8694 123.6087 121.0844 115.3069 120.2529 117.9557 121.7913 123.6787 116.7222 119.5988 108.1418 110.4185 110.2805 109.6172 110.8379 107.5526 119.2526 121.8541 118.8135 120.9409 119.7974 119.2617 120.5482 120.9226 118.5291 119.6168 120.1674 120.1777 119.8366 118.9617 121.2002 120.2411 118.584 121.1748 126.9606 116.0435 116.9957 106.8008 106.4059 112.5795 106.5665 112.2487 111.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.3387 -179.6591 -60.5971 -56.9989 64.6342 -178.7633 -59.9636 -179.6866 61.1101 56.3 178.0603 -65.3694 8.21 -171.8908 159.2777 39.3466 -79.3799 -179.2277 0.8771 -0.0134 179.8145 0.32 -179.8442 -0.579 179.5945 -60.0423 120.0224 61.8935 -118.0418 -179.0782 0.9865 52.6763 -68.7087 171.3303 173.1267 51.7417 -68.2193 -68.2801 170.335 50.374 -52.358 -171.013 68.9704 -172.8406 68.5044 -51.5122 68.6271 -50.0279 -170.0445 -0.9066 178.991 179.0321 -1.0703 -179.6152 0.5534 0.4444 -179.387 150.6855 -32.6009 -88.8814 87.8322 29.6886 -153.5977 176.2509 -3.7017 -0.5633 179.484 -176.5539 3.3079 0.1737 -179.9645 0.6677 -179.7785 -179.3794 0.1744 0.1081 179.954 -179.7569 0.089 -0.3751 -179.9187 -178.1333 2.3231 -0.0083 -179.8501 177.7497 -2.0921 -36.0946 -156.6476 83.6409 146.1598 25.6068 -94.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 642 A 618 A 984 642 2092.5075609487 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.03D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 6.42D-07 NBFU= 616 Berny optimization. local minimum Step number 22 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00169 0.00301 0.00785 0.00923 0.01413 0.01573 0.01652 0.01686 0.01702 0.02215 0.02236 0.02241 0.02257 0.02262 0.02275 0.02342 0.02455 0.02462 0.02575 0.02700 0.02791 0.03761 0.03887 0.03999 0.05036 0.05184 0.05408 0.05981 0.06285 0.06680 0.07106 0.07205 0.07660 0.07817 0.08563 0.09861 0.10350 0.10616 0.11428 0.11587 0.11640 0.12104 0.12693 0.13785 0.14422 0.15161 0.15997 0.16003 0.16014 0.16019 0.16076 0.18297 0.20175 0.21915 0.22241 0.22574 0.22909 0.23102 0.23443 0.23774 0.23989 0.24466 0.24554 0.24836 0.25039 0.25211 0.25555 0.26631 0.29744 0.29897 0.31405 0.32156 0.32658 0.33182 0.33920 0.33992 0.34499 0.34520 0.34609 0.34662 0.34868 0.34900 0.35468 0.35614 0.35644 0.35724 0.35782 0.35850 0.37108 0.38680 0.39284 0.40102 0.42750 0.43046 0.43415 0.43900 0.46835 0.47208 0.47532 0.48025 0.48408 0.49804 0.53537 0.54582 0.56109 0.56253 0.59649 0.61213 0.63199 0.67449 -4.83346173e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.56349 2.56092 2.58158 2.68171 2.73470 2.68369 2.73389 2.52039 2.72692 2.51278 2.53100 2.54935 2.51023 2.83911 2.07958 2.87832 2.87852 2.06665 2.06670 2.07479 2.05911 2.05922 2.07484 2.66841 2.60669 2.05052 2.84633 2.06644 2.06218 2.64265 2.64186 2.62756 2.04913 2.62961 2.04474 2.63834 2.63567 2.82998 2.04647 2.04625 2.04916 1.94605 1.94900 2.09330 2.03441 2.01177 1.94856 1.90387 1.89682 1.89625 1.89697 1.92143 1.90347 1.91917 1.91488 1.91884 1.91489 1.89259 1.91923 1.89917 1.84826 1.93427 1.95988 1.90028 1.92074 1.84767 1.89915 1.95993 1.93353 1.90008 2.15164 2.11423 2.01719 2.10202 2.05118 2.12998 2.15538 2.03741 2.09039 1.88123 1.90404 1.91720 1.92954 1.93830 1.89339 2.07567 2.12430 2.08282 2.10489 2.09120 2.08708 2.10141 2.09581 2.08591 2.10155 2.08718 2.09367 2.08614 2.09611 2.10084 2.08950 2.09281 2.10087 2.21760 2.02373 2.04186 1.86191 1.84660 1.96783 1.84822 1.97088 1.95894 1.05473 -3.13257 -1.03743 -1.00076 1.12084 -3.12204 -1.05067 3.13216 1.04140 0.99178 3.11361 -1.12983 0.08377 -3.06077 3.06457 0.96876 -1.10453 3.13108 -0.00742 -0.00071 -3.14151 -0.00495 3.13317 0.00678 -3.13560 -1.07145 2.08752 1.05638 -2.06784 3.13183 0.00761 0.93606 -1.16445 2.98924 3.04133 0.94083 -1.18867 -1.16174 3.02094 0.89144 -0.93154 -2.98500 1.16946 -3.03701 1.19271 -0.93602 1.16625 -0.88721 -3.01594 0.02821 -3.11639 -3.12987 0.00872 3.12330 -0.01473 -0.00219 -3.14022 2.70299 -0.46901 -1.50055 1.61064 0.60214 -2.56986 3.10581 -0.04165 -0.00611 3.12962 -3.11278 0.04025 -0.00172 -3.13188 0.01186 3.13861 -3.12387 0.00287 0.00366 -3.13329 3.13388 -0.00307 -0.00988 -3.13659 -3.10875 0.04773 0.00217 3.13910 3.10088 -0.04537 -0.58900 -2.70108 1.49442 2.59512 0.48304 -1.60465 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00002 0.00006 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00003 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00009 0.00010 -0.00023 -0.00021 -0.00022 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00026 -0.00025 -0.00028 -0.00028 -0.00026 -0.00026 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00022 0.00024 0.00024 0.00021 0.00023 0.00023 2.56349 2.56094 2.58154 2.68173 2.73468 2.68366 2.73388 2.52039 2.72692 2.51279 2.53099 2.54935 2.51023 2.83912 2.07959 2.87833 2.87853 2.06666 2.06671 2.07480 2.05911 2.05922 2.07484 2.66842 2.60670 2.05052 2.84633 2.06643 2.06218 2.64265 2.64187 2.62757 2.04913 2.62961 2.04475 2.63834 2.63568 2.83000 2.04647 2.04626 2.04917 1.94606 1.94901 2.09333 2.03442 2.01178 1.94855 1.90387 1.89682 1.89627 1.89699 1.92141 1.90346 1.91918 1.91488 1.91885 1.91489 1.89258 1.91924 1.89917 1.84827 1.93427 1.95988 1.90026 1.92073 1.84767 1.89915 1.95994 1.93353 1.90006 2.15164 2.11423 2.01719 2.10204 2.05117 2.12997 2.15538 2.03742 2.09038 1.88120 1.90403 1.91721 1.92954 1.93832 1.89339 2.07570 2.12427 2.08282 2.10489 2.09120 2.08707 2.10141 2.09581 2.08590 2.10153 2.08720 2.09366 2.08615 2.09610 2.10084 2.08951 2.09280 2.10087 2.21758 2.02373 2.04187 1.86191 1.84662 1.96782 1.84823 1.97086 1.95895 1.05473 -3.13257 -1.03744 -1.00074 1.12086 -3.12204 -1.05068 3.13215 1.04139 0.99180 3.11363 -1.12982 0.08386 -3.06067 3.06434 0.96854 -1.10475 3.13110 -0.00741 -0.00068 -3.14153 -0.00494 3.13318 0.00675 -3.13559 -1.07146 2.08751 1.05636 -2.06786 3.13183 0.00761 0.93604 -1.16447 2.98925 3.04133 0.94082 -1.18864 -1.16176 3.02091 0.89145 -0.93152 -2.98499 1.16947 -3.03701 1.19270 -0.93602 1.16627 -0.88721 -3.01593 0.02817 -3.11642 -3.12991 0.00869 3.12332 -0.01471 -0.00217 -3.14020 2.70274 -0.46926 -1.50083 1.61036 0.60188 -2.57012 3.10580 -0.04165 -0.00612 3.12962 -3.11279 0.04024 -0.00172 -3.13188 0.01188 3.13863 -3.12387 0.00288 0.00368 -3.13330 3.13390 -0.00307 -0.00988 -3.13659 -3.10876 0.04771 0.00215 3.13910 3.10088 -0.04536 -0.58878 -2.70084 1.49466 2.59532 0.48327 -1.60442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001381 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.676472e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3565 1.3552 1.3661 1.4191 1.4471 1.4201 1.4467 1.3337 1.443 1.3297 1.3393 1.3491 1.3284 1.5024 1.1005 1.5231 1.5232 1.0936 1.0936 1.0979 1.0896 1.0897 1.098 1.4121 1.3794 1.0851 1.5062 1.0935 1.0913 1.3984 1.398 1.3904 1.0844 1.3915 1.082 1.3962 1.3947 1.4976 1.0829 1.0828 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.5007 111.6694 119.9375 116.5629 115.2658 111.6445 109.0837 108.6801 108.6474 108.6881 110.09 109.0606 109.9605 109.7144 109.9414 109.7153 108.4376 109.964 108.8143 105.8973 110.8257 112.2929 108.8779 110.0502 105.8635 108.8136 112.2956 110.7832 108.8663 123.2801 121.1366 115.5764 120.437 117.5239 122.0389 123.4944 116.735 119.7703 107.7865 109.0932 109.8473 110.5544 111.0566 108.4831 118.927 121.7133 119.3371 120.6015 119.8169 119.5808 120.4019 120.0813 119.5136 120.4099 119.5864 119.9585 119.5271 120.0983 120.3691 119.7194 119.9094 120.3707 127.0589 115.9509 116.9902 106.6795 105.8022 112.7485 105.8952 112.9232 112.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 60.4314 -179.4832 -59.4401 -57.3391 64.2196 -178.8797 -60.199 179.4596 59.6678 56.8251 178.3965 -64.7345 4.7998 -175.3693 175.5872 55.5057 -63.2849 179.3978 -0.4253 -0.0405 -179.9953 -0.2839 179.5175 0.3887 -179.6569 -61.3894 119.606 60.5261 -118.4785 179.4406 0.436 53.6321 -66.7179 171.2711 174.2554 53.9054 -68.1057 -66.563 173.087 51.076 -53.3731 -171.0278 67.005 -174.008 68.3372 -53.63 66.8215 -50.8332 -172.8005 1.6162 -178.5558 -179.3284 0.4996 178.9519 -0.8437 -0.1255 -179.9212 154.8701 -26.8721 -85.975 92.2828 34.5002 -147.242 177.9501 -2.3863 -0.3498 179.3138 -178.3494 2.306 -0.0985 -179.4432 0.6797 179.829 -178.9847 0.1646 0.2096 -179.5244 179.558 -0.176 -0.5662 -179.7132 -178.1185 2.7345 0.1243 179.8571 177.6675 -2.5998 -33.7473 -154.7605 85.624 148.6892 27.676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0389165595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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4.453502 4.125460 6.735022 6.649809 9.095900 9.029221 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7799,-.367,.9523;5.06,1.4726,.0415;5.6368,-.2071,-1.2086;-2.3308,1.5514,1.2514;-2.2326,1.592,-1.0951;-1.3288,-.9401,.0819;-3.0778,-2.4433,-.0774;-5.3302,-1.6532,-.1512;-3.0441,1.3406,.0429;-.9877,3.2632,.1626;-1.863,2.9166,1.36;-1.753,2.9567,-1.1183;-3.514,-.0855,-.0078;-2.6359,-1.1913,-.0034;-4.8569,-.3917,-.0828;-.3798,-2.0232,-.0099;1.0029,-1.4263,.0093;2.0714,-2.2091,.4578;1.2485,-.1262,-.4422;3.5999,-.4054,.0035;3.3683,-1.7076,.4503;2.5423,.3861,-.4441;-4.4053,-2.6067,-.1478;5.0009,.1215,-.045;-3.9065,2.0238,.0188;-.718,4.3226,.1915;-.0686,2.6713,.1938;-2.732,3.5853,1.4149;-1.3164,2.9708,2.301;-1.1242,3.0364,-2.0047;-2.6116,3.6319,-1.2302;-.5493,-2.5692,-.9421;-.5213,-2.7116,.8249;-5.5919,.4065,-.0921;1.8884,-3.2146,.8201;.4295,.4932,-.7834;4.1894,-2.32,.802;2.7223,1.3968,-.7883;-4.7547,-3.6315,-.2077; 0.4350428 0.1142970 0.0958201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.09D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.24D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 -5.77882833e-01 1.19133972e+00 2.98292937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008917117 0.002220364 -0.013784944 0.003254783 0.014238961 0.006515037 -0.012020703 -0.006512147 0.011564748 -0.001116790 -0.003565262 -0.012310948 -0.008157902 -0.005398061 0.008231947 -0.001304529 0.010167065 -0.000424958 -0.008651061 -0.008462466 -0.003370855 0.010496190 -0.006235558 0.003039480 0.011014233 -0.008720558 0.004132878 -0.003261778 0.003208369 -0.000726224 0.001780512 0.012143373 -0.004358446 -0.001220444 0.011300309 0.005261830 0.001757255 0.000577299 0.000386785 0.004101152 0.003784603 0.001091382 0.005824695 0.009113336 0.002185377 -0.009086665 -0.005149822 -0.002593992 0.001261616 -0.001709048 -0.000328854 -0.001029370 -0.003678336 -0.003717114 0.003600808 0.001437772 0.003530566 0.000838769 -0.000008991 -0.000581751 -0.004508532 -0.001800720 -0.003600362 0.001704841 0.003978964 0.004286716 -0.001732319 -0.011530501 -0.000570831 0.013792119 -0.007264560 -0.003376272 -0.001472326 0.001076614 -0.000689903 0.000603095 0.001599447 0.000254929 -0.000493936 -0.001767839 -0.000174931 0.001307344 -0.001298551 0.000745862 -0.000460175 -0.000809870 -0.000939057 -0.000979572 -0.000845437 0.000572530 0.001566268 -0.001006593 0.000106423 0.001082833 0.000180432 0.001169858 0.001444338 0.000144176 -0.000513445 0.000481019 0.000606976 0.000113038 0.000041879 -0.000756786 -0.000691502 0.002037126 -0.001042752 -0.000523764 -0.001616192 0.001545857 0.000187313 -0.001863960 0.001546666 0.000137862 -0.000097504 -0.001306721 -0.000236409 0.014238961 0.005071451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.84042064847 -1253.84043885264 -0.000018204163 -1253.84043848431 0.000000368328 -1253.84043929761 -0.000000813297 -1253.84043929820 -0.000000000596 -1253.84043929985 -0.000000001652 -1253.84043929986 -0.000000000010 -1253.84043929965 0.000000000214 -1253.84043930 8 1.249161415619e+03 -7.099370878904e+03 2.516798370568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58040.300S 2024-08-23T13:14:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.125579 -0.132910 -0.088356 -0.097727 -0.084865 -0.034789 -0.244768 -0.195465 -1.121175 -0.241813 -0.140813 -0.202712 1.122367 0.279524 -0.695362 -0.258853 0.093939 -0.304963 -0.029189 -0.816111 -0.300267 -0.313802 0.027062 1.158168 0.211285 0.175730 0.171916 0.171288 0.180261 0.186160 0.177044 0.224483 0.205389 0.171455 0.169330 0.181222 0.175808 0.171474 0.175614 -0.00000 -24.72156 -24.72092 -24.71670 -19.17840 -19.14046 -19.14028 -14.32873 -14.32430 -10.43654 -10.29581 -10.28541 -10.25091 -10.23750 -10.22921 -10.21696 -10.21694 -10.20649 -10.20190 -10.20081 -10.19316 -10.19272 -10.18624 -10.18413 -10.16591 -1.32405 -1.23863 -1.23305 -1.10701 -1.08280 -1.01419 -0.99590 -0.90044 -0.88393 -0.83391 -0.81001 -0.78270 -0.76498 -0.74698 -0.70093 -0.69980 -0.68119 -0.65452 -0.64624 -0.63329 -0.61854 -0.60322 -0.59856 -0.58849 -0.57268 -0.55844 -0.54640 -0.52063 -0.50755 -0.49889 -0.49753 -0.48670 -0.48378 -0.48283 -0.46820 -0.46287 -0.45892 -0.45804 -0.44637 -0.44504 -0.44378 -0.43598 -0.43416 -0.42664 -0.42345 -0.42275 -0.41173 -0.40167 -0.38868 -0.38026 -0.36799 -0.36272 -0.35763 -0.35450 -0.35053 -0.33157 -0.31509 -0.31455 -0.28311 -0.28172 -0.27915 -0.27368 -0.27148 -0.26504 -0.04748 -0.04137 -0.03826 -0.02757 0.00605 0.01275 0.01721 0.02548 0.02662 0.02918 0.03433 0.04153 0.04456 0.04504 0.04799 0.05495 0.05730 0.06147 0.06407 0.06523 0.06788 0.07387 0.07847 0.08603 0.08890 0.09395 0.09843 0.10059 0.10108 0.10214 0.10916 0.11052 0.11194 0.11604 0.12076 0.12264 0.12463 0.13079 0.13502 0.13806 0.13966 0.14290 0.14724 0.15122 0.15756 0.15896 0.15999 0.16505 0.16791 0.17041 0.17413 0.17779 0.18047 0.18231 0.18425 0.18999 0.19168 0.19349 0.19533 0.19819 0.20193 0.20274 0.20519 0.20717 0.21005 0.21076 0.21662 0.21773 0.22077 0.22409 0.22687 0.22942 0.23181 0.23383 0.23585 0.23813 0.24093 0.24495 0.24691 0.24702 0.25015 0.25548 0.25765 0.26243 0.26498 0.26792 0.27000 0.27225 0.27387 0.27729 0.28368 0.28443 0.28725 0.29189 0.29458 0.29705 0.30188 0.30434 0.30746 0.31297 0.31800 0.32207 0.32806 0.33393 0.33646 0.33822 0.34292 0.34577 0.34640 0.35146 0.35265 0.35664 0.35992 0.36495 0.36809 0.37345 0.37645 0.38226 0.38770 0.39049 0.39631 0.40198 0.40617 0.40856 0.41410 0.42088 0.42518 0.43159 0.43907 0.44215 0.44763 0.45260 0.45985 0.46793 0.47375 0.48194 0.48850 0.49929 0.51037 0.51707 0.52106 0.52376 0.52850 0.54568 0.54939 0.56012 0.56223 0.56286 0.57114 0.57478 0.57799 0.58759 0.59334 0.59501 0.60193 0.60664 0.61538 0.61910 0.62044 0.62756 0.63617 0.64313 0.64588 0.64868 0.65490 0.65933 0.66360 0.67132 0.68219 0.68676 0.69132 0.69285 0.70388 0.70746 0.70855 0.71166 0.72111 0.72237 0.72724 0.73116 0.74122 0.74335 0.74395 0.75454 0.75724 0.76237 0.77188 0.77496 0.78192 0.78834 0.79781 0.80618 0.82102 0.84140 0.84468 0.85898 0.86587 0.87508 0.88335 0.89163 0.89916 0.90394 0.90890 0.91978 0.92167 0.92757 0.93658 0.95102 0.95958 0.96656 0.97549 0.98209 0.99102 1.00231 1.00575 1.01628 1.01847 1.02600 1.03767 1.04179 1.05857 1.06522 1.06974 1.07807 1.08357 1.08748 1.09680 1.10860 1.11326 1.12806 1.13787 1.14127 1.14371 1.15355 1.15732 1.17907 1.20071 1.20910 1.23341 1.24750 1.26479 1.27856 1.29150 1.30663 1.32055 1.33659 1.35487 1.35613 1.36935 1.37865 1.38402 1.39056 1.40245 1.40955 1.41915 1.42248 1.42841 1.43638 1.44261 1.44984 1.45451 1.46739 1.47680 1.48152 1.48768 1.50731 1.51252 1.51533 1.52104 1.52244 1.52747 1.53722 1.54217 1.55532 1.56099 1.56819 1.57383 1.57785 1.57972 1.58964 1.59811 1.61366 1.61849 1.62988 1.63313 1.64559 1.64618 1.65248 1.65948 1.67402 1.67888 1.68557 1.70060 1.70234 1.70687 1.71750 1.72239 1.72407 1.73864 1.74797 1.77363 1.77481 1.78052 1.78322 1.78999 1.80323 1.80530 1.82187 1.82340 1.82891 1.83185 1.84003 1.86302 1.86868 1.88321 1.90006 1.90239 1.91340 1.92163 1.93669 1.94956 1.95338 1.96592 1.97392 1.97847 1.98977 1.99933 2.00673 2.01628 2.02304 2.04407 2.05900 2.06759 2.07536 2.08744 2.09158 2.11311 2.12743 2.13210 2.14661 2.16394 2.17137 2.17802 2.18604 2.20530 2.22116 2.23711 2.25198 2.27112 2.27409 2.27576 2.29076 2.30277 2.31682 2.32608 2.33818 2.34581 2.37569 2.39790 2.40176 2.41797 2.44702 2.45350 2.48168 2.50179 2.50411 2.53075 2.54084 2.56145 2.57950 2.59538 2.60505 2.62351 2.63683 2.64959 2.66209 2.66795 2.67549 2.68829 2.69487 2.70351 2.71613 2.72216 2.73271 2.75074 2.75550 2.75896 2.78234 2.78788 2.78980 2.79998 2.81090 2.82178 2.83154 2.83455 2.84499 2.85033 2.85339 2.86447 2.87118 2.88855 2.89541 2.90601 2.91284 2.91584 2.92873 2.94028 2.95148 2.95622 2.95935 2.97288 2.99670 2.99863 3.00445 3.01826 3.03362 3.04947 3.07474 3.09253 3.09836 3.11633 3.16407 3.16912 3.21040 3.22119 3.23798 3.24787 3.25541 3.31572 3.32217 3.34495 3.35456 3.38789 3.41955 3.43330 3.44025 3.47434 3.50766 3.52223 3.59975 3.60828 3.64431 3.67080 3.69790 3.71171 3.74362 3.75070 3.75074 3.76118 3.77135 3.77558 3.78934 3.79643 3.80552 3.81177 3.88835 3.90585 3.90900 3.91779 3.93084 3.94438 3.96350 4.00240 4.03624 4.03998 4.05576 4.10075 4.10697 4.11172 4.15765 4.16508 4.18230 4.19014 4.19517 4.25598 4.31309 4.34279 4.36473 4.42628 4.52674 4.70077 4.84585 4.89957 4.92085 4.93539 5.03654 5.12034 5.19233 5.25777 5.38417 5.42490 5.46417 5.60528 5.72412 5.84820 6.31766 6.33571 6.36206 6.38095 6.38790 6.40689 6.46573 6.71503 6.72675 23.49231 23.63392 23.71331 23.79470 23.87529 23.88254 23.88583 23.93360 23.94920 23.95154 23.96369 23.96568 24.06036 24.09735 24.10044 24.18282 35.62193 35.66487 49.93725 49.97176 50.00992 66.74919 66.76162 66.81258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.134320 -0.133210 -0.102348 -0.109986 -0.094646 -0.074203 -0.235057 -0.197920 -1.372592 -0.259698 -0.142320 -0.143483 1.373474 0.060607 -0.559566 -0.314123 0.252936 -0.348228 -0.138633 -0.658865 -0.451899 -0.100550 0.022470 1.050795 0.223488 0.176975 0.169307 0.178159 0.183133 0.185522 0.179636 0.229798 0.210943 0.175454 0.172494 0.191706 0.179134 0.175657 0.179957 -0.00000 -6.43240995e-01 1.18186000e+00 4.53663705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6350 3.0040 0.1153 3.4220 -173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378 -31.1857 31.4645 -0.2788 -20.8965 1.8286 -2.8378 7.1691 54.6038 0.7937 4.9632 59.2295 14.0206 27.8347 11.1746 7.8239 -9.8764 -11373.6387 -2465.8348 -506.6203 -516.9727 17.3861 -115.0429 -16.6813 -4.4760 3.8790 -1970.5288 -1801.4686 -519.6394 -35.5976 12.3443 9.6866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1253.8404393 6.232E-9 5.63E-6 -9.1496815,7.4763704,1.6733111,25.7579203,4.7252446,5.7526153 C01 [X(C16H15F3N2O3)] 0.9892905 0.8901584 0.2037948 0.000001305 0.000000844 -0.000005812 0.000007257 0.000015788 -0.000001360 0.000012046 0.000007227 -0.000014116 -0.000003107 0.000010376 -0.000009938 0.000003800 -0.000000419 -0.000011518 -0.000002615 -0.000000661 0.000003796 0.000001123 -0.000001516 0.000004867 -0.000002727 0.000000945 0.000004095 -0.000006091 -0.000001472 0.000019929 0.000004245 0.000001407 0.000000259 -0.000000712 -0.000015546 -0.000005347 -0.000002361 -0.000002471 -0.000000782 0.000001136 -0.000000637 0.000001626 -0.000012134 -0.000001758 -0.000002395 0.000008382 -0.000004404 0.000004342 -0.000001001 0.000003087 0.000001548 0.000005991 -0.000002638 0.000003566 -0.000002926 -0.000001242 -0.000001937 0.000002862 -0.000000938 -0.000000774 -0.000001418 0.000000640 -0.000002129 0.000001012 0.000003086 -0.000000143 0.000002723 0.000002583 -0.000002667 -0.000003434 -0.000008690 -0.000003649 -0.000025238 -0.000005071 0.000019556 0.000005571 -0.000002501 -0.000002016 -0.000000003 0.000001417 -0.000003152 -0.000001699 0.000001449 -0.000002526 0.000004113 -0.000000037 -0.000003445 0.000002640 -0.000000434 -0.000003618 0.000002537 0.000001509 0.000000301 0.000003603 0.000000402 0.000000242 0.000000625 0.000001221 0.000002024 -0.000001909 -0.000001862 0.000001255 -0.000000335 0.000000008 0.000001203 -0.000002390 -0.000000194 0.000001307 0.000002548 0.000001654 0.000002209 -0.000001654 -0.000000166 0.000000318 0.000002499 0.000002885 -0.000000166 -0.000004264 -0.000003871 0.000005046 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3493,1.7469,-1.449;-4.1893,3.0846,-.1852;-5.4177,1.534,.7111;2.9235,.8492,-.8955;2.5683,.5793,1.4106;1.0444,-1.3022,-.2479;2.1865,-3.3121,-.246;4.5481,-3.3447,.1071;3.384,.2378,.2995;2.083,2.7355,.3909;2.9351,2.2925,-.7914;2.5531,2.0071,1.6434;3.3617,-1.2546,.1279;2.182,-1.9878,-.1262;4.5165,-2.0018,.2321;-.206,-2.0045,-.4079;-1.3114,-.9814,-.4087;-2.5141,-1.2856,-1.0541;-1.1778,.2454,.2482;-3.4247,.8407,-.3866;-3.5727,-.3842,-1.0401;-2.2294,1.1567,.2588;3.3732,-3.9206,-.1221;-4.5778,1.7949,-.3342;4.4109,.5803,.4975;2.1731,3.8162,.5319;1.0329,2.4982,.1983;3.9729,2.6307,-.673;2.5495,2.6633,-1.7407;1.8835,2.164,2.4887;3.5635,2.3306,1.9261;-.3317,-2.7049,.4224;-.1958,-2.5715,-1.3403;5.4624,-1.5074,.4279;-2.6223,-2.2302,-1.5755;-.2494,.4969,.7438;-4.4995,-.6269,-1.5449;-2.1145,2.1078,.7635;3.3655,-5.0004,-.2217; Gaussian 16 GINC-CABRERA ALCAMI Optimization Benzpyrimoxan CONF28 water EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3493,1.7469,-1.449;-4.1893,3.0846,-.1852;-5.4177,1.534,.7111;2.9235,.8492,-.8955;2.5683,.5793,1.4106;1.0444,-1.3022,-.2479;2.1865,-3.3121,-.246;4.5481,-3.3447,.1071;3.384,.2378,.2995;2.083,2.7355,.3909;2.9351,2.2925,-.7914;2.5531,2.0071,1.6434;3.3617,-1.2546,.1279;2.182,-1.9878,-.1262;4.5165,-2.0018,.2321;-.206,-2.0045,-.4079;-1.3114,-.9814,-.4087;-2.5141,-1.2856,-1.0541;-1.1778,.2454,.2482;-3.4247,.8407,-.3866;-3.5727,-.3842,-1.0401;-2.2294,1.1567,.2588;3.3732,-3.9206,-.1221;-4.5778,1.7949,-.3342;4.4109,.5803,.4975;2.1731,3.8162,.5319;1.0329,2.4982,.1983;3.9729,2.6307,-.673;2.5495,2.6633,-1.7407;1.8835,2.164,2.4887;3.5635,2.3306,1.9261;-.3317,-2.7049,.4224;-.1958,-2.5715,-1.3403;5.4624,-1.5074,.4279;-2.6223,-2.2302,-1.5755;-.2494,.4969,.7438;-4.4995,-.6269,-1.5449;-2.1145,2.1078,.7635;3.3655,-5.0004,-.2217; Optimization Benzpyrimoxan CONF28 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3565 1.3552 1.3661 1.4191 1.4471 1.4201 1.4467 1.3337 1.443 1.3297 1.3393 1.3491 1.3284 1.5024 1.1005 1.5231 1.5232 1.0936 1.0936 1.0979 1.0896 1.0897 1.098 1.4121 1.3794 1.0851 1.5062 1.0935 1.0913 1.3984 1.398 1.3904 1.0844 1.3915 1.082 1.3962 1.3947 1.4976 1.0829 1.0828 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.5007 111.6694 119.9375 116.5629 115.2658 111.6445 109.0837 108.6801 108.6474 108.6881 110.09 109.0606 109.9605 109.7144 109.9414 109.7153 108.4376 109.964 108.8143 105.8973 110.8257 112.2929 108.8779 110.0502 105.8635 108.8136 112.2956 110.7832 108.8663 123.2801 121.1366 115.5764 120.437 117.5239 122.0389 123.4944 116.735 119.7703 107.7865 109.0932 109.8473 110.5544 111.0566 108.4831 118.927 121.7133 119.3371 120.6015 119.8169 119.5808 120.4019 120.0813 119.5136 120.4099 119.5864 119.9585 119.5271 120.0983 120.3691 119.7194 119.9094 120.3707 127.0589 115.9509 116.9902 106.6795 105.8022 112.7485 105.8952 112.9232 112.2393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 60.4314 -179.4832 -59.4401 -57.3391 64.2196 -178.8797 -60.199 179.4596 59.6678 56.8251 178.3965 -64.7345 4.7998 -175.3693 175.5872 55.5057 -63.2849 179.3978 -0.4253 -0.0405 -179.9953 -0.2839 179.5175 0.3887 -179.6569 -61.3894 119.606 60.5261 -118.4785 179.4406 0.436 53.6321 -66.7179 171.2711 174.2554 53.9054 -68.1057 -66.563 173.087 51.076 -53.3731 -171.0278 67.005 -174.008 68.3372 -53.63 66.8215 -50.8332 -172.8005 1.6162 -178.5558 -179.3284 0.4996 178.9519 -0.8437 -0.1255 -179.9212 154.8701 -26.8721 -85.975 92.2828 34.5002 -147.242 177.9501 -2.3863 -0.3498 179.3138 -178.3494 2.306 -0.0985 -179.4432 0.6797 179.829 -178.9847 0.1646 0.2096 -179.5244 179.558 -0.176 -0.5662 -179.7132 -178.1185 2.7345 0.1243 179.8571 177.6675 -2.5998 -33.7473 -154.7605 85.624 148.6892 27.676 -91.9395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00145 0.00304 0.00565 0.00669 0.00928 0.01351 0.01455 0.01578 0.01733 0.01868 0.01901 0.01944 0.02033 0.02083 0.02277 0.02399 0.02631 0.02855 0.02877 0.03048 0.03185 0.03297 0.03949 0.03982 0.04717 0.04874 0.05059 0.05743 0.06132 0.06186 0.06530 0.07168 0.07354 0.07868 0.08318 0.09782 0.09801 0.10003 0.10120 0.10936 0.11023 0.11503 0.11710 0.11746 0.12023 0.12154 0.12786 0.12881 0.13801 0.13964 0.14455 0.18368 0.19188 0.19225 0.19384 0.19582 0.19960 0.20356 0.20812 0.20994 0.21871 0.23324 0.23453 0.23910 0.24135 0.24503 0.24671 0.24705 0.25876 0.25981 0.26052 0.27005 0.29299 0.29473 0.29773 0.30158 0.30757 0.31147 0.31700 0.32455 0.32682 0.33002 0.33135 0.33189 0.33636 0.33772 0.34442 0.34793 0.34857 0.35500 0.35675 0.35738 0.36032 0.36116 0.36320 0.37075 0.37642 0.39499 0.41968 0.42903 0.43598 0.46491 0.46601 0.48415 0.49286 0.49789 0.50660 0.51659 0.53329 0.58636 Angle between quadratic step and forces= 66.00 degrees. 1 2 0.00028166 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.56349 2.56092 2.58158 2.68171 2.73470 2.68369 2.73389 2.52039 2.72692 2.51278 2.53100 2.54935 2.51023 2.83911 2.07958 2.87832 2.87852 2.06665 2.06670 2.07479 2.05911 2.05922 2.07484 2.66841 2.60669 2.05052 2.84633 2.06644 2.06218 2.64265 2.64186 2.62756 2.04913 2.62961 2.04474 2.63834 2.63567 2.82998 2.04647 2.04625 2.04916 1.94605 1.94900 2.09330 2.03441 2.01177 1.94856 1.90387 1.89682 1.89625 1.89697 1.92143 1.90347 1.91917 1.91488 1.91884 1.91489 1.89259 1.91923 1.89917 1.84826 1.93427 1.95988 1.90028 1.92074 1.84767 1.89915 1.95993 1.93353 1.90008 2.15164 2.11423 2.01719 2.10202 2.05118 2.12998 2.15538 2.03741 2.09039 1.88123 1.90404 1.91720 1.92954 1.93830 1.89339 2.07567 2.12430 2.08282 2.10489 2.09120 2.08708 2.10141 2.09581 2.08591 2.10155 2.08718 2.09367 2.08614 2.09611 2.10084 2.08950 2.09281 2.10087 2.21760 2.02373 2.04186 1.86191 1.84660 1.96783 1.84822 1.97088 1.95894 1.05473 -3.13257 -1.03743 -1.00076 1.12084 -3.12204 -1.05067 3.13216 1.04140 0.99178 3.11361 -1.12983 0.08377 -3.06077 3.06457 0.96876 -1.10453 3.13108 -0.00742 -0.00071 -3.14151 -0.00495 3.13317 0.00678 -3.13560 -1.07145 2.08752 1.05638 -2.06784 3.13183 0.00761 0.93606 -1.16445 2.98924 3.04133 0.94083 -1.18867 -1.16174 3.02094 0.89144 -0.93154 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0.00002 0.00001 -0.00003 -0.00006 -0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00006 -0.00000 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00006 -0.00004 -0.00006 -0.00003 0.00004 0.00003 0.00003 0.00002 -0.00009 -0.00007 -0.00011 -0.00010 -0.00010 -0.00008 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00005 0.00011 0.00008 0.00003 0.00009 0.00007 0.00001 0.00006 -0.00009 0.00006 -0.00004 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00005 0.00003 0.00005 0.00003 0.00012 0.00014 -0.00025 -0.00024 -0.00023 0.00003 0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00001 -0.00003 -0.00006 -0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00006 -0.00000 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00006 -0.00004 -0.00006 -0.00003 0.00004 0.00003 0.00003 0.00002 -0.00009 -0.00007 -0.00011 -0.00010 -0.00010 -0.00008 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00005 0.00011 0.00008 0.00003 0.00009 0.00007 2.56351 2.56097 2.58148 2.68177 2.73466 2.68363 2.73389 2.52039 2.72691 2.51279 2.53100 2.54935 2.51023 2.83912 2.07960 2.87834 2.87853 2.06666 2.06671 2.07481 2.05911 2.05922 2.07485 2.66842 2.60670 2.05052 2.84633 2.06643 2.06218 2.64266 2.64187 2.62757 2.04913 2.62962 2.04475 2.63835 2.63568 2.83002 2.04647 2.04626 2.04917 1.94605 1.94901 2.09332 2.03442 2.01178 1.94855 1.90386 1.89680 1.89629 1.89701 1.92141 1.90347 1.91918 1.91488 1.91886 1.91489 1.89257 1.91925 1.89918 1.84828 1.93426 1.95987 1.90024 1.92073 1.84767 1.89915 1.95995 1.93354 1.90006 2.15164 2.11423 2.01719 2.10204 2.05117 2.12998 2.15537 2.03743 2.09038 1.88121 1.90402 1.91721 1.92955 1.93832 1.89338 2.07570 2.12428 2.08281 2.10490 2.09121 2.08707 2.10141 2.09582 2.08590 2.10153 2.08719 2.09368 2.08615 2.09609 2.10084 2.08951 2.09280 2.10087 2.21758 2.02373 2.04187 1.86190 1.84663 1.96780 1.84823 1.97085 1.95898 1.05474 -3.13254 -1.03744 -1.00073 1.12088 -3.12203 -1.05071 3.13213 1.04135 0.99181 3.11365 -1.12981 0.08389 -3.06063 3.06433 0.96852 -1.10476 3.13111 -0.00742 -0.00067 -3.14152 -0.00495 3.13318 0.00674 -3.13560 -1.07148 2.08748 1.05634 -2.06789 3.13185 0.00762 0.93602 -1.16451 2.98924 3.04132 0.94079 -1.18864 -1.16178 3.02088 0.89144 -0.93150 -2.98497 1.16949 -3.03700 1.19272 -0.93601 1.16629 -0.88718 -3.01591 0.02814 -3.11643 -3.12993 0.00869 3.12334 -0.01469 -0.00216 -3.14019 2.70290 -0.46908 -1.50066 1.61054 0.60205 -2.56994 3.10581 -0.04164 -0.00612 3.12961 -3.11279 0.04023 -0.00172 -3.13188 0.01187 3.13864 -3.12388 0.00289 0.00368 -3.13330 3.13391 -0.00307 -0.00987 -3.13659 -3.10876 0.04770 0.00214 3.13910 3.10088 -0.04536 -0.58896 -2.70097 1.49451 2.59514 0.48313 -1.60458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001025 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.512048e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3565 1.3552 1.3661 1.4191 1.4471 1.4201 1.4467 1.3337 1.443 1.3297 1.3393 1.3491 1.3284 1.5024 1.1005 1.5231 1.5232 1.0936 1.0936 1.0979 1.0896 1.0897 1.098 1.4121 1.3794 1.0851 1.5062 1.0935 1.0913 1.3984 1.398 1.3904 1.0844 1.3915 1.082 1.3962 1.3947 1.4976 1.0829 1.0828 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.5007 111.6694 119.9375 116.5629 115.2658 111.6445 109.0837 108.6801 108.6474 108.6881 110.09 109.0606 109.9605 109.7144 109.9414 109.7153 108.4376 109.964 108.8143 105.8973 110.8257 112.2929 108.8779 110.0502 105.8635 108.8136 112.2956 110.7832 108.8663 123.2801 121.1366 115.5764 120.437 117.5239 122.0389 123.4944 116.735 119.7703 107.7865 109.0932 109.8473 110.5544 111.0566 108.4831 118.927 121.7133 119.3371 120.6015 119.8169 119.5808 120.4019 120.0813 119.5136 120.4099 119.5864 119.9585 119.5271 120.0983 120.3691 119.7194 119.9094 120.3707 127.0589 115.9509 116.9902 106.6795 105.8022 112.7485 105.8952 112.9232 112.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 60.4314 -179.4832 -59.4401 -57.3391 64.2196 -178.8797 -60.199 179.4596 59.6678 56.8251 178.3965 -64.7345 4.7998 -175.3693 175.5872 55.5057 -63.2849 179.3978 -0.4253 -0.0405 -179.9953 -0.2839 179.5175 0.3887 -179.6569 -61.3894 119.606 60.5261 -118.4785 179.4406 0.436 53.6321 -66.7179 171.2711 174.2554 53.9054 -68.1057 -66.563 173.087 51.076 -53.3731 -171.0278 67.005 -174.008 68.3372 -53.63 66.8215 -50.8332 -172.8005 1.6162 -178.5558 -179.3284 0.4996 178.9519 -0.8437 -0.1255 -179.9212 154.8701 -26.8721 -85.975 92.2828 34.5002 -147.242 177.9501 -2.3863 -0.3498 179.3138 -178.3494 2.306 -0.0985 -179.4432 0.6797 179.829 -178.9847 0.1646 0.2096 -179.5244 179.558 -0.176 -0.5662 -179.7132 -178.1185 2.7345 0.1243 179.8571 177.6675 -2.5998 -33.7473 -154.7605 85.624 148.6892 27.676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2079.6005919334 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0393357462 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.175315 0.000000 2.171583 2.171831 0.000000 8.339801 7.489582 8.522119 0.000000 8.498759 7.381596 8.073219 2.348906 0.000000 7.184722 6.829378 7.122042 2.928979 2.934828 0.000000 9.155865 9.031752 9.067812 4.275630 4.246575 2.311672 0.000000 11.238562 10.851911 11.112351 4.607965 4.584471 4.071043 2.388032 0.000000 9.033612 8.105226 8.906210 1.419100 1.420147 2.853960 3.785926 3.771823 0.000000 7.720242 6.308403 7.603123 2.432965 2.433987 4.217802 6.081876 6.567042 2.817680 0.000000 8.328350 7.193857 8.520690 1.447140 2.813985 4.097827 5.680604 5.931926 2.369267 1.523139 0.000000 8.489921 7.068587 8.039106 2.814979 1.446710 4.099393 5.656694 5.914616 2.372144 1.523247 2.481044 0.000000 9.347637 8.714641 9.230139 2.380161 2.374534 2.348062 2.398788 2.403451 1.502391 4.198198 3.689046 3.686393 0.000000 8.509929 8.144091 8.417826 3.031523 3.016808 1.333735 1.329708 2.737533 2.565020 4.752509 4.396672 4.385019 1.412061 0.000000 10.687096 10.091450 10.555597 3.455068 3.441976 3.574228 2.715516 1.349055 2.510601 5.328163 4.689364 4.681738 1.379400 2.361873 0.000000 6.450656 6.466477 6.398065 4.263213 4.204734 1.443024 2.731325 4.966156 4.291450 5.323994 5.336446 5.283320 3.684850 2.404608 4.765660 0.000000 4.983045 4.986448 4.943971 4.639274 4.560475 2.383040 4.206442 6.339182 4.902588 5.096756 5.375682 5.298773 4.711799 3.646456 5.951190 1.506214 0.000000 4.170190 4.760232 4.415527 5.843835 5.948427 3.648787 5.182266 7.447375 6.240297 6.276213 6.524243 6.617811 5.993660 4.838163 7.183117 2.502386 1.398431 0.000000 4.747270 4.161501 4.455524 4.300400 3.936473 2.753123 4.921247 6.759798 4.562132 4.105341 4.710330 4.355443 4.782462 4.051613 6.121728 2.537110 1.398012 2.413661 0.000000 2.377815 2.379104 2.378560 6.368610 6.262121 4.958315 6.982238 9.018173 6.869738 5.876204 6.535945 6.419937 7.121170 6.285189 8.457306 4.296038 2.790464 2.407492 2.409559 0.000000 2.804493 3.625350 3.185899 6.613810 6.681722 4.773692 6.509361 8.719397 7.111751 6.615630 7.041105 7.102411 7.085755 6.043442 8.346867 3.789426 2.422524 1.390443 2.791301 1.396151 0.000000 3.605433 2.784851 3.242309 5.289541 4.967616 4.125648 6.302779 8.137558 5.688254 4.594196 5.391147 5.050955 6.090315 5.431039 7.448752 3.812055 2.420694 2.787434 1.391531 1.394735 2.421954 0.000000 10.486377 10.308662 10.379176 4.852962 4.821495 3.506397 1.339345 1.328354 4.179745 6.799349 6.264415 6.239200 2.677743 2.270411 2.261462 4.069860 5.537753 6.517101 6.180973 8.303730 7.848212 7.570531 0.000000 1.356541 1.355179 1.366112 7.581476 7.455738 6.419415 8.476122 10.482930 8.137351 6.765856 7.543180 7.403072 8.517556 7.748964 9.871263 5.792511 4.287470 3.777060 3.781523 1.497562 2.501310 2.504806 9.794377 0.000000 10.020626 8.983451 9.877160 2.055536 2.056540 3.928456 4.544332 3.946726 1.100467 3.174216 2.602181 2.607823 2.145700 3.457156 2.597843 5.368118 6.000463 7.337954 5.604324 7.889687 8.187331 6.669560 4.660306 9.108477 0.000000 8.049449 6.444420 7.928580 3.376957 3.377229 5.299126 7.170629 7.556455 3.784873 1.093627 2.157140 2.156993 5.223889 5.841200 6.279420 6.358007 6.003699 7.107366 4.905118 6.405736 7.288947 5.150708 7.856610 7.100084 3.934521 0.000000 6.634098 5.269053 6.542464 2.736756 2.740236 3.826532 5.940297 6.819391 3.262988 1.093650 2.154034 2.154141 4.417174 4.642135 5.690918 4.709182 4.239346 5.335462 3.156716 4.791658 5.572522 3.527867 6.839603 5.679649 3.896011 1.774440 0.000000 9.396124 8.189360 9.555236 2.079542 3.243879 4.921847 6.220123 6.053523 2.649234 2.171292 1.097934 2.787567 4.013767 4.983650 4.751342 6.246466 6.406356 7.587101 5.750482 7.616487 8.133861 6.442756 6.601719 8.598110 2.401324 2.469086 3.069221 0.000000 7.957204 6.928848 8.412137 2.036015 3.778134 4.496611 6.170199 6.595860 3.277477 2.183211 1.089633 3.447128 4.416027 4.937081 5.433676 5.581924 5.474085 6.458033 4.867770 6.391194 6.874558 5.394996 6.829828 7.316490 3.579606 2.575935 2.467185 1.779584 0.000000 8.245820 6.699024 7.540924 3.776660 2.035251 4.495344 6.128470 6.566454 3.279395 2.183386 3.446908 1.089694 4.409700 4.915698 5.420264 5.489350 5.338206 6.617474 4.251210 6.180288 6.979659 4.785702 6.786614 7.060727 3.586231 2.577337 2.465986 3.818332 4.310512 0.000000 9.548337 8.070497 9.098027 3.250433 2.079177 4.926382 6.201076 6.040437 2.656606 2.170870 2.789433 1.097957 4.015894 4.976779 4.748408 6.200756 6.339207 7.674382 5.444582 7.510242 8.191039 6.141281 6.580899 8.466229 2.412984 2.466586 3.068745 2.648184 3.818893 1.779523 0.000000 6.964033 6.983476 6.627182 4.996447 4.491365 2.076151 2.675213 4.931611 4.741408 5.952250 6.092536 5.658246 3.978866 2.670888 4.902566 1.093511 2.149651 2.992943 3.074174 4.774185 4.246042 4.305804 3.937061 6.232971 5.769755 6.986487 5.383699 6.942455 6.465150 5.734373 6.541353 0.000000 6.724499 7.019472 6.952042 4.650699 5.013513 2.083851 2.724251 5.019719 4.836965 6.029401 5.810530 6.117382 4.067674 2.732916 5.000290 1.091257 2.154212 2.666423 3.379675 4.793561 4.034542 4.537797 4.005259 6.267251 5.876484 7.065384 5.438591 6.699706 5.924579 6.435027 6.987959 1.772913 0.000000 11.445789 10.705955 11.300748 3.708197 3.700854 4.474016 3.800243 2.077119 2.716952 5.424356 4.723720 4.721602 2.136941 3.361313 1.085086 5.751149 6.845489 8.116026 6.869972 9.228075 9.222173 8.141796 3.238891 10.596719 2.338532 6.258677 5.976400 4.533722 5.530151 5.525812 4.536549 5.916465 6.022757 0.000000 4.823905 5.712735 5.216479 6.379784 6.614606 4.008604 5.105221 7.449056 6.758938 7.117945 7.207972 7.423037 6.297830 5.024053 7.367681 2.693140 2.153931 1.084353 3.397231 3.389381 2.144234 3.871738 6.396593 4.643887 7.852590 7.999830 6.234183 8.242582 7.121977 7.491990 8.445511 3.076385 2.461658 8.360523 0.000000 5.690322 4.804355 5.271422 3.588744 2.896695 2.427895 4.628421 6.179003 3.669694 3.252074 3.965110 3.308184 4.060518 3.583655 5.405548 2.754179 2.154446 3.396893 1.082030 3.387986 3.873308 2.142576 5.778234 4.645583 4.667632 4.114793 2.438654 4.938471 4.324391 3.220768 4.393021 3.218969 3.709630 6.061511 4.295025 0.000000 2.523204 3.964874 3.256105 7.596136 7.755212 5.733520 7.321200 9.590314 8.142432 7.640822 8.022673 8.175712 8.061696 6.964695 9.291722 4.650225 3.402993 2.148569 3.874235 2.156571 1.082945 3.404150 8.651698 2.708676 9.220861 8.281216 6.588818 9.118838 7.781552 8.049986 9.263182 5.055601 4.726994 10.193396 2.468825 4.956233 0.000000 3.935669 2.481757 3.353127 5.451425 4.968219 4.757136 6.992373 8.634308 5.826323 4.260508 5.286769 4.750863 6.457474 6.002115 7.819330 4.682494 3.400349 3.870247 2.147450 2.155217 3.404279 1.082830 8.200065 2.714919 6.707134 4.621277 3.221519 6.276414 5.322857 4.354729 5.800104 5.143643 5.477485 8.401872 4.954529 2.464506 4.300674 0.000000 11.089632 11.065380 10.986912 5.904800 5.867975 4.366236 2.059321 2.061026 5.264072 7.865314 7.327767 7.296806 3.762063 3.238110 3.243748 4.665319 6.169297 7.004436 6.955584 8.958353 8.373593 8.333216 1.084371 10.453854 5.723063 8.928701 7.864166 7.668500 7.855295 7.801964 7.641621 4.399172 4.453502 4.125460 6.735022 6.649809 9.095900 9.029221 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7799,-.367,.9523;5.06,1.4726,.0415;5.6368,-.2071,-1.2086;-2.3308,1.5514,1.2514;-2.2326,1.592,-1.0951;-1.3288,-.9401,.0819;-3.0778,-2.4433,-.0774;-5.3302,-1.6532,-.1512;-3.0441,1.3406,.0429;-.9877,3.2632,.1626;-1.863,2.9166,1.36;-1.753,2.9567,-1.1183;-3.514,-.0855,-.0078;-2.6359,-1.1913,-.0034;-4.8569,-.3917,-.0828;-.3798,-2.0232,-.0099;1.0029,-1.4263,.0093;2.0714,-2.2091,.4578;1.2485,-.1262,-.4422;3.5999,-.4054,.0035;3.3683,-1.7076,.4503;2.5423,.3861,-.4441;-4.4053,-2.6067,-.1478;5.0009,.1215,-.045;-3.9065,2.0238,.0188;-.718,4.3226,.1915;-.0686,2.6713,.1938;-2.732,3.5853,1.4149;-1.3164,2.9708,2.301;-1.1242,3.0364,-2.0047;-2.6116,3.6319,-1.2302;-.5493,-2.5692,-.9421;-.5213,-2.7116,.8249;-5.5919,.4065,-.0921;1.8884,-3.2146,.8201;.4295,.4932,-.7834;4.1894,-2.32,.802;2.7223,1.3968,-.7883;-4.7547,-3.6315,-.2077; 0.4350428 0.1142970 0.0958201 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.09D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.24D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84043929989 -1253.84043929983 0.000000000059 -1253.84043930 2 1.249161416783e+03 -7.099370875149e+03 2.516798365648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.54D+02 5.62D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 5.49D+01 9.26D-01. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 4.61D-01 5.27D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.31D-03 8.80D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 5.60D-06 2.83D-04. 116 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 9.15D-09 6.19D-06. 50 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.46D-11 2.45D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 2.27D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 754 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.274 16.329 319.996 10.540 -15.558 209.435 366.498 12.843 336.858 12.346 -18.543 220.314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31269.400S 2024-08-23T14:19:35.000 -24.72156 -24.72092 -24.71670 -19.17840 -19.14046 -19.14028 -14.32873 -14.32430 -10.43654 -10.29581 -10.28541 -10.25091 -10.23750 -10.22921 -10.21696 -10.21694 -10.20649 -10.20190 -10.20081 -10.19316 -10.19272 -10.18624 -10.18413 -10.16591 -1.32405 -1.23863 -1.23305 -1.10701 -1.08280 -1.01419 -0.99590 -0.90044 -0.88393 -0.83391 -0.81001 -0.78270 -0.76498 -0.74698 -0.70093 -0.69980 -0.68119 -0.65452 -0.64624 -0.63329 -0.61854 -0.60322 -0.59856 -0.58849 -0.57268 -0.55844 -0.54640 -0.52063 -0.50755 -0.49889 -0.49753 -0.48670 -0.48378 -0.48283 -0.46820 -0.46287 -0.45892 -0.45804 -0.44637 -0.44504 -0.44378 -0.43598 -0.43416 -0.42664 -0.42345 -0.42275 -0.41173 -0.40167 -0.38868 -0.38026 -0.36799 -0.36272 -0.35763 -0.35450 -0.35053 -0.33157 -0.31509 -0.31455 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.134320 -0.133210 -0.102348 -0.109986 -0.094646 -0.074203 -0.235057 -0.197920 -1.372592 -0.259698 -0.142320 -0.143483 1.373474 0.060607 -0.559566 -0.314123 0.252936 -0.348228 -0.138633 -0.658865 -0.451899 -0.100550 0.022470 1.050795 0.223488 0.176975 0.169307 0.178159 0.183133 0.185522 0.179636 0.229798 0.210943 0.175454 0.172494 0.191706 0.179134 0.175657 0.179957 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O N N C C C C C C C C C C C C C C C C -0.134320 -0.133210 -0.102348 -0.109986 -0.094646 -0.074203 -0.235057 -0.197920 -1.149103 0.086584 0.218972 0.221675 1.373474 0.060607 -0.384112 0.126619 0.252936 -0.175734 0.053073 -0.658865 -0.272766 0.075107 0.202427 1.050795 0.00000 -6.43239974e-01 1.18185953e+00 4.53665277e-02 3.57273731e+02 1.63290651e+01 3.19996005e+02 1.05403827e+01 -1.55576162e+01 2.09434756e+02 -8.2643 -0.0005 0.0004 0.0007 1.6722 9.9050 14.4657 21.5307 26.7467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0001 21.3134 26.1124 36.9954 57.6598 73.1480 87.5662 97.7250 117.8875 151.8097 167.3076 186.7396 211.7903 236.8558 265.3141 288.4735 312.1564 336.7296 357.0916 371.0427 396.2691 409.8937 417.7349 460.6817 488.6391 515.4990 517.9233 529.5669 568.2592 589.3796 599.3680 600.4084 646.1885 647.2792 662.1448 707.7940 730.6268 749.4954 808.1296 821.2924 836.6463 855.1619 857.7966 870.5167 908.8671 916.9676 918.8329 952.5296 967.8954 974.0605 994.0310 1000.5772 1001.7413 1019.5546 1020.1223 1025.7532 1027.3645 1036.0996 1049.5259 1070.0219 1076.5327 1089.6862 1155.4789 1159.9597 1161.7051 1210.0201 1217.2466 1232.0780 1234.7227 1259.7432 1264.4656 1278.2966 1298.1263 1309.0076 1318.1234 1331.6378 1337.2978 1343.5491 1368.2385 1379.4599 1396.0080 1403.6975 1406.6139 1429.1817 1432.8692 1451.6599 1457.1287 1478.2849 1489.5880 1493.4318 1499.6318 1547.8286 1598.2919 1616.9944 1628.4056 1655.1259 2980.2383 3004.7814 3007.8258 3044.0066 3050.9868 3090.8330 3103.5651 3112.9901 3115.0901 3178.4904 3178.5494 3192.4825 3195.0117 3201.2732 3208.6576 4.7292 7.3652 10.4581 5.1421 4.4598 6.5184 4.6503 5.3205 4.1828 6.6528 8.0795 6.7746 5.5474 5.0212 3.0298 6.7365 3.9710 4.1827 3.1674 3.9817 6.4370 3.4948 4.4293 5.4769 4.8489 5.3523 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 325.17800959999977 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oldchk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF28 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2079.6005919334 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0393357462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.175315 0.000000 2.171583 2.171831 0.000000 8.339801 7.489582 8.522119 0.000000 8.498759 7.381596 8.073219 2.348906 0.000000 7.184722 6.829378 7.122042 2.928979 2.934828 0.000000 9.155865 9.031752 9.067812 4.275630 4.246575 2.311672 0.000000 11.238562 10.851911 11.112351 4.607965 4.584471 4.071043 2.388032 0.000000 9.033612 8.105226 8.906210 1.419100 1.420147 2.853960 3.785926 3.771823 0.000000 7.720242 6.308403 7.603123 2.432965 2.433987 4.217802 6.081876 6.567042 2.817680 0.000000 8.328350 7.193857 8.520690 1.447140 2.813985 4.097827 5.680604 5.931926 2.369267 1.523139 0.000000 8.489921 7.068587 8.039106 2.814979 1.446710 4.099393 5.656694 5.914616 2.372144 1.523247 2.481044 0.000000 9.347637 8.714641 9.230139 2.380161 2.374534 2.348062 2.398788 2.403451 1.502391 4.198198 3.689046 3.686393 0.000000 8.509929 8.144091 8.417826 3.031523 3.016808 1.333735 1.329708 2.737533 2.565020 4.752509 4.396672 4.385019 1.412061 0.000000 10.687096 10.091450 10.555597 3.455068 3.441976 3.574228 2.715516 1.349055 2.510601 5.328163 4.689364 4.681738 1.379400 2.361873 0.000000 6.450656 6.466477 6.398065 4.263213 4.204734 1.443024 2.731325 4.966156 4.291450 5.323994 5.336446 5.283320 3.684850 2.404608 4.765660 0.000000 4.983045 4.986448 4.943971 4.639274 4.560475 2.383040 4.206442 6.339182 4.902588 5.096756 5.375682 5.298773 4.711799 3.646456 5.951190 1.506214 0.000000 4.170190 4.760232 4.415527 5.843835 5.948427 3.648787 5.182266 7.447375 6.240297 6.276213 6.524243 6.617811 5.993660 4.838163 7.183117 2.502386 1.398431 0.000000 4.747270 4.161501 4.455524 4.300400 3.936473 2.753123 4.921247 6.759798 4.562132 4.105341 4.710330 4.355443 4.782462 4.051613 6.121728 2.537110 1.398012 2.413661 0.000000 2.377815 2.379104 2.378560 6.368610 6.262121 4.958315 6.982238 9.018173 6.869738 5.876204 6.535945 6.419937 7.121170 6.285189 8.457306 4.296038 2.790464 2.407492 2.409559 0.000000 2.804493 3.625350 3.185899 6.613810 6.681722 4.773692 6.509361 8.719397 7.111751 6.615630 7.041105 7.102411 7.085755 6.043442 8.346867 3.789426 2.422524 1.390443 2.791301 1.396151 0.000000 3.605433 2.784851 3.242309 5.289541 4.967616 4.125648 6.302779 8.137558 5.688254 4.594196 5.391147 5.050955 6.090315 5.431039 7.448752 3.812055 2.420694 2.787434 1.391531 1.394735 2.421954 0.000000 10.486377 10.308662 10.379176 4.852962 4.821495 3.506397 1.339345 1.328354 4.179745 6.799349 6.264415 6.239200 2.677743 2.270411 2.261462 4.069860 5.537753 6.517101 6.180973 8.303730 7.848212 7.570531 0.000000 1.356541 1.355179 1.366112 7.581476 7.455738 6.419415 8.476122 10.482930 8.137351 6.765856 7.543180 7.403072 8.517556 7.748964 9.871263 5.792511 4.287470 3.777060 3.781523 1.497562 2.501310 2.504806 9.794377 0.000000 10.020626 8.983451 9.877160 2.055536 2.056540 3.928456 4.544332 3.946726 1.100467 3.174216 2.602181 2.607823 2.145700 3.457156 2.597843 5.368118 6.000463 7.337954 5.604324 7.889687 8.187331 6.669560 4.660306 9.108477 0.000000 8.049449 6.444420 7.928580 3.376957 3.377229 5.299126 7.170629 7.556455 3.784873 1.093627 2.157140 2.156993 5.223889 5.841200 6.279420 6.358007 6.003699 7.107366 4.905118 6.405736 7.288947 5.150708 7.856610 7.100084 3.934521 0.000000 6.634098 5.269053 6.542464 2.736756 2.740236 3.826532 5.940297 6.819391 3.262988 1.093650 2.154034 2.154141 4.417174 4.642135 5.690918 4.709182 4.239346 5.335462 3.156716 4.791658 5.572522 3.527867 6.839603 5.679649 3.896011 1.774440 0.000000 9.396124 8.189360 9.555236 2.079542 3.243879 4.921847 6.220123 6.053523 2.649234 2.171292 1.097934 2.787567 4.013767 4.983650 4.751342 6.246466 6.406356 7.587101 5.750482 7.616487 8.133861 6.442756 6.601719 8.598110 2.401324 2.469086 3.069221 0.000000 7.957204 6.928848 8.412137 2.036015 3.778134 4.496611 6.170199 6.595860 3.277477 2.183211 1.089633 3.447128 4.416027 4.937081 5.433676 5.581924 5.474085 6.458033 4.867770 6.391194 6.874558 5.394996 6.829828 7.316490 3.579606 2.575935 2.467185 1.779584 0.000000 8.245820 6.699024 7.540924 3.776660 2.035251 4.495344 6.128470 6.566454 3.279395 2.183386 3.446908 1.089694 4.409700 4.915698 5.420264 5.489350 5.338206 6.617474 4.251210 6.180288 6.979659 4.785702 6.786614 7.060727 3.586231 2.577337 2.465986 3.818332 4.310512 0.000000 9.548337 8.070497 9.098027 3.250433 2.079177 4.926382 6.201076 6.040437 2.656606 2.170870 2.789433 1.097957 4.015894 4.976779 4.748408 6.200756 6.339207 7.674382 5.444582 7.510242 8.191039 6.141281 6.580899 8.466229 2.412984 2.466586 3.068745 2.648184 3.818893 1.779523 0.000000 6.964033 6.983476 6.627182 4.996447 4.491365 2.076151 2.675213 4.931611 4.741408 5.952250 6.092536 5.658246 3.978866 2.670888 4.902566 1.093511 2.149651 2.992943 3.074174 4.774185 4.246042 4.305804 3.937061 6.232971 5.769755 6.986487 5.383699 6.942455 6.465150 5.734373 6.541353 0.000000 6.724499 7.019472 6.952042 4.650699 5.013513 2.083851 2.724251 5.019719 4.836965 6.029401 5.810530 6.117382 4.067674 2.732916 5.000290 1.091257 2.154212 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4.114793 2.438654 4.938471 4.324391 3.220768 4.393021 3.218969 3.709630 6.061511 4.295025 0.000000 2.523204 3.964874 3.256105 7.596136 7.755212 5.733520 7.321200 9.590314 8.142432 7.640822 8.022673 8.175712 8.061696 6.964695 9.291722 4.650225 3.402993 2.148569 3.874235 2.156571 1.082945 3.404150 8.651698 2.708676 9.220861 8.281216 6.588818 9.118838 7.781552 8.049986 9.263182 5.055601 4.726994 10.193396 2.468825 4.956233 0.000000 3.935669 2.481757 3.353127 5.451425 4.968219 4.757136 6.992373 8.634308 5.826323 4.260508 5.286769 4.750863 6.457474 6.002115 7.819330 4.682494 3.400349 3.870247 2.147450 2.155217 3.404279 1.082830 8.200065 2.714919 6.707134 4.621277 3.221519 6.276414 5.322857 4.354729 5.800104 5.143643 5.477485 8.401872 4.954529 2.464506 4.300674 0.000000 11.089632 11.065380 10.986912 5.904800 5.867975 4.366236 2.059321 2.061026 5.264072 7.865314 7.327767 7.296806 3.762063 3.238110 3.243748 4.665319 6.169297 7.004436 6.955584 8.958353 8.373593 8.333216 1.084371 10.453854 5.723063 8.928701 7.864166 7.668500 7.855295 7.801964 7.641621 4.399172 4.453502 4.125460 6.735022 6.649809 9.095900 9.029221 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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0.4350428 0.1142970 0.0958201 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.09D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.24D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84043929994 -1253.84043929982 0.000000000129 -1253.84043930 2 1.249161416509e+03 -7.099370874847e+03 2.516798365620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.06407 0.06523 0.06788 0.07387 0.07847 0.08603 0.08890 0.09395 0.09843 0.10059 0.10108 0.10214 0.10916 0.11052 0.11194 0.11604 0.12076 0.12264 0.12463 0.13079 0.13502 0.13806 0.13966 0.14290 0.14724 0.15122 0.15756 0.15896 0.15999 0.16505 0.16791 0.17041 0.17413 0.17779 0.18047 0.18231 0.18425 0.18999 0.19168 0.19349 0.19533 0.19819 0.20193 0.20274 0.20519 0.20717 0.21005 0.21076 0.21662 0.21773 0.22077 0.22409 0.22687 0.22942 0.23181 0.23383 0.23585 0.23813 0.24093 0.24495 0.24691 0.24702 0.25015 0.25548 0.25765 0.26243 0.26498 0.26792 0.27000 0.27225 0.27387 0.27729 0.28368 0.28443 0.28725 0.29189 0.29458 0.29705 0.30188 0.30434 0.30746 0.31297 0.31800 0.32207 0.32806 0.33393 0.33646 0.33822 0.34292 0.34577 0.34640 0.35146 0.35265 0.35664 0.35992 0.36495 0.36809 0.37345 0.37645 0.38226 0.38770 0.39049 0.39631 0.40198 0.40617 0.40856 0.41410 0.42088 0.42518 0.43159 0.43907 0.44215 0.44763 0.45260 0.45985 0.46793 0.47375 0.48194 0.48850 0.49929 0.51037 0.51707 0.52106 0.52376 0.52850 0.54568 0.54939 0.56012 0.56223 0.56286 0.57114 0.57478 0.57799 0.58759 0.59334 0.59501 0.60193 0.60664 0.61538 0.61910 0.62044 0.62756 0.63617 0.64313 0.64588 0.64868 0.65490 0.65933 0.66360 0.67132 0.68219 0.68676 0.69132 0.69285 0.70388 0.70746 0.70855 0.71166 0.72111 0.72237 0.72724 0.73116 0.74122 0.74335 0.74395 0.75454 0.75724 0.76237 0.77188 0.77496 0.78192 0.78834 0.79781 0.80618 0.82102 0.84140 0.84468 0.85898 0.86587 0.87508 0.88335 0.89163 0.89916 0.90394 0.90890 0.91978 0.92167 0.92757 0.93658 0.95102 0.95958 0.96656 0.97549 0.98209 0.99102 1.00231 1.00575 1.01628 1.01847 1.02600 1.03767 1.04179 1.05857 1.06522 1.06974 1.07807 1.08357 1.08748 1.09680 1.10860 1.11326 1.12806 1.13787 1.14127 1.14371 1.15355 1.15732 1.17907 1.20071 1.20910 1.23341 1.24750 1.26479 1.27856 1.29150 1.30663 1.32055 1.33659 1.35487 1.35613 1.36935 1.37865 1.38402 1.39056 1.40245 1.40955 1.41915 1.42248 1.42841 1.43638 1.44261 1.44984 1.45451 1.46739 1.47680 1.48152 1.48768 1.50731 1.51252 1.51533 1.52104 1.52244 1.52747 1.53722 1.54217 1.55532 1.56099 1.56819 1.57383 1.57785 1.57972 1.58964 1.59811 1.61366 1.61849 1.62988 1.63313 1.64559 1.64618 1.65248 1.65948 1.67402 1.67888 1.68557 1.70060 1.70234 1.70687 1.71750 1.72239 1.72407 1.73864 1.74797 1.77363 1.77481 1.78052 1.78322 1.78999 1.80323 1.80530 1.82187 1.82340 1.82891 1.83185 1.84003 1.86302 1.86868 1.88321 1.90006 1.90239 1.91340 1.92163 1.93669 1.94956 1.95338 1.96592 1.97392 1.97847 1.98977 1.99933 2.00673 2.01628 2.02304 2.04407 2.05900 2.06759 2.07536 2.08744 2.09158 2.11311 2.12743 2.13210 2.14661 2.16394 2.17137 2.17802 2.18604 2.20530 2.22116 2.23711 2.25198 2.27112 2.27409 2.27576 2.29076 2.30277 2.31682 2.32608 2.33818 2.34581 2.37569 2.39790 2.40176 2.41797 2.44702 2.45350 2.48168 2.50179 2.50411 2.53075 2.54084 2.56145 2.57950 2.59538 2.60505 2.62351 2.63683 2.64959 2.66209 2.66795 2.67549 2.68829 2.69487 2.70351 2.71613 2.72216 2.73271 2.75074 2.75550 2.75896 2.78234 2.78788 2.78980 2.79998 2.81090 2.82178 2.83154 2.83455 2.84499 2.85033 2.85339 2.86447 2.87118 2.88855 2.89541 2.90601 2.91284 2.91584 2.92873 2.94028 2.95148 2.95622 2.95935 2.97288 2.99670 2.99863 3.00445 3.01826 3.03362 3.04947 3.07474 3.09253 3.09836 3.11633 3.16407 3.16912 3.21040 3.22119 3.23798 3.24787 3.25541 3.31572 3.32217 3.34495 3.35456 3.38789 3.41955 3.43330 3.44025 3.47434 3.50766 3.52223 3.59975 3.60828 3.64431 3.67080 3.69790 3.71171 3.74362 3.75070 3.75074 3.76118 3.77135 3.77558 3.78934 3.79643 3.80552 3.81177 3.88835 3.90585 3.90900 3.91779 3.93084 3.94438 3.96350 4.00240 4.03624 4.03998 4.05576 4.10075 4.10697 4.11172 4.15765 4.16508 4.18230 4.19014 4.19517 4.25598 4.31309 4.34279 4.36473 4.42628 4.52674 4.70077 4.84585 4.89957 4.92085 4.93539 5.03654 5.12034 5.19233 5.25777 5.38417 5.42490 5.46417 5.60528 5.72412 5.84820 6.31766 6.33571 6.36206 6.38095 6.38790 6.40689 6.46573 6.71503 6.72675 23.49231 23.63392 23.71331 23.79470 23.87529 23.88254 23.88583 23.93360 23.94920 23.95154 23.96369 23.96568 24.06036 24.09735 24.10044 24.18282 35.62193 35.66487 49.93725 49.97176 50.00992 66.74919 66.76162 66.81258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.134320 -0.133210 -0.102348 -0.109986 -0.094646 -0.074203 -0.235057 -0.197921 -1.372592 -0.259698 -0.142320 -0.143483 1.373475 0.060607 -0.559566 -0.314123 0.252936 -0.348228 -0.138633 -0.658865 -0.451899 -0.100550 0.022470 1.050795 0.223488 0.176975 0.169307 0.178159 0.183133 0.185522 0.179636 0.229798 0.210943 0.175454 0.172494 0.191706 0.179134 0.175657 0.179957 -0.00000 -1.6350 3.0040 0.1153 3.4220 -173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378 -31.1857 31.4645 -0.2788 -20.8965 1.8286 -2.8378 7.1693 54.6038 0.7937 4.9632 59.2295 14.0206 27.8347 11.1746 7.8239 -9.8764 -11373.6394 -2465.8348 -506.6203 -516.9729 17.3861 -115.0428 -16.6813 -4.4760 3.8790 -1970.5287 -1801.4686 -519.6394 -35.5976 12.3443 9.6866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8404393 RMSD=5.124e-10 Dipole=0.9892894,0.8901584,0.2037945 Quadrupole=-9.14969,7.4763747,1.6733153,25.7579273,4.7252438,5.7526165 PG=C01 [X(C16H15F3N2O3)] 0 -5.3493461378 1.7469039013 -1.4489602444 0 -4.1893281794 3.0845813244 -0.1852456275 0 -5.4177478996 1.5339541493 0.7110736944 0 2.9235055828 0.8491914641 -0.8955059393 0 2.5682521243 0.5793488971 1.4106466505 0 1.0444373286 -1.302237655 -0.2479177688 0 2.1865433627 -3.3120676848 -0.2460279474 0 4.5480997228 -3.3447160617 0.1070763873 0 3.3840246603 0.237819417 0.2994802939 0 2.0830042908 2.7354808894 0.390880141 0 2.9350549761 2.2925349043 -0.7913890364 0 2.5530791896 2.0071312603 1.6434047654 0 3.3617434749 -1.2545715121 0.1278682245 0 2.1820028328 -1.9877815336 -0.1261618541 0 4.5165051849 -2.0018374815 0.2320939457 0 -0.2059836058 -2.0044962867 -0.4079095442 0 -1.3114311037 -0.9814298251 -0.4086823927 0 -2.5141291044 -1.285608772 -1.054128469 0 -1.1778124068 0.245393192 0.2481963006 0 -3.4247311211 0.8407019463 -0.3865762343 0 -3.5726798957 -0.3841628072 -1.040070039 0 -2.2293751701 1.1566897801 0.2588390046 0 3.3732128991 -3.9205953348 -0.1221145019 0 -4.5777933714 1.7948503085 -0.3342357003 0 4.4109408457 0.5802562003 0.4974905791 0 2.1731355993 3.8162252814 0.5319016596 0 1.0329255708 2.498170635 0.1982974749 0 3.9728827207 2.6307091274 -0.6730237107 0 2.5495226189 2.6633486663 -1.7406845236 0 1.883525946 2.1640282224 2.4886940943 0 3.5635283341 2.3305645628 1.9260570225 0 -0.3316535783 -2.7048969672 0.4223985663 0 -0.1958320299 -2.5714704398 -1.3402610889 0 5.4623587754 -1.5074227271 0.4278676504 0 -2.6223472987 -2.2302221419 -1.5754882486 0 -0.2494413799 0.4969286868 0.7438234333 0 -4.4994725998 -0.6269240657 -1.5449391159 0 -2.1145064803 2.1078092739 0.7635156506 0 3.3654741208 -5.0003603112 -0.2216578473 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3493,1.7469,-1.449;-4.1893,3.0846,-.1852;-5.4177,1.534,.7111;2.9235,.8492,-.8955;2.5683,.5793,1.4106;1.0444,-1.3022,-.2479;2.1865,-3.3121,-.246;4.5481,-3.3447,.1071;3.384,.2378,.2995;2.083,2.7355,.3909;2.9351,2.2925,-.7914;2.5531,2.0071,1.6434;3.3617,-1.2546,.1279;2.182,-1.9878,-.1262;4.5165,-2.0018,.2321;-.206,-2.0045,-.4079;-1.3114,-.9814,-.4087;-2.5141,-1.2856,-1.0541;-1.1778,.2454,.2482;-3.4247,.8407,-.3866;-3.5727,-.3842,-1.0401;-2.2294,1.1567,.2588;3.3732,-3.9206,-.1221;-4.5778,1.7949,-.3342;4.4109,.5803,.4975;2.1731,3.8162,.5319;1.0329,2.4982,.1983;3.9729,2.6307,-.673;2.5495,2.6633,-1.7407;1.8835,2.164,2.4887;3.5635,2.3306,1.9261;-.3317,-2.7049,.4224;-.1958,-2.5715,-1.3403;5.4624,-1.5074,.4279;-2.6223,-2.2302,-1.5755;-.2494,.4969,.7438;-4.4995,-.6269,-1.5449;-2.1145,2.1078,.7635;3.3655,-5.0004,-.2217; oldchk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF28 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2079.6005919334 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0393357462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.175315 0.000000 2.171583 2.171831 0.000000 8.339801 7.489582 8.522119 0.000000 8.498759 7.381596 8.073219 2.348906 0.000000 7.184722 6.829378 7.122042 2.928979 2.934828 0.000000 9.155865 9.031752 9.067812 4.275630 4.246575 2.311672 0.000000 11.238562 10.851911 11.112351 4.607965 4.584471 4.071043 2.388032 0.000000 9.033612 8.105226 8.906210 1.419100 1.420147 2.853960 3.785926 3.771823 0.000000 7.720242 6.308403 7.603123 2.432965 2.433987 4.217802 6.081876 6.567042 2.817680 0.000000 8.328350 7.193857 8.520690 1.447140 2.813985 4.097827 5.680604 5.931926 2.369267 1.523139 0.000000 8.489921 7.068587 8.039106 2.814979 1.446710 4.099393 5.656694 5.914616 2.372144 1.523247 2.481044 0.000000 9.347637 8.714641 9.230139 2.380161 2.374534 2.348062 2.398788 2.403451 1.502391 4.198198 3.689046 3.686393 0.000000 8.509929 8.144091 8.417826 3.031523 3.016808 1.333735 1.329708 2.737533 2.565020 4.752509 4.396672 4.385019 1.412061 0.000000 10.687096 10.091450 10.555597 3.455068 3.441976 3.574228 2.715516 1.349055 2.510601 5.328163 4.689364 4.681738 1.379400 2.361873 0.000000 6.450656 6.466477 6.398065 4.263213 4.204734 1.443024 2.731325 4.966156 4.291450 5.323994 5.336446 5.283320 3.684850 2.404608 4.765660 0.000000 4.983045 4.986448 4.943971 4.639274 4.560475 2.383040 4.206442 6.339182 4.902588 5.096756 5.375682 5.298773 4.711799 3.646456 5.951190 1.506214 0.000000 4.170190 4.760232 4.415527 5.843835 5.948427 3.648787 5.182266 7.447375 6.240297 6.276213 6.524243 6.617811 5.993660 4.838163 7.183117 2.502386 1.398431 0.000000 4.747270 4.161501 4.455524 4.300400 3.936473 2.753123 4.921247 6.759798 4.562132 4.105341 4.710330 4.355443 4.782462 4.051613 6.121728 2.537110 1.398012 2.413661 0.000000 2.377815 2.379104 2.378560 6.368610 6.262121 4.958315 6.982238 9.018173 6.869738 5.876204 6.535945 6.419937 7.121170 6.285189 8.457306 4.296038 2.790464 2.407492 2.409559 0.000000 2.804493 3.625350 3.185899 6.613810 6.681722 4.773692 6.509361 8.719397 7.111751 6.615630 7.041105 7.102411 7.085755 6.043442 8.346867 3.789426 2.422524 1.390443 2.791301 1.396151 0.000000 3.605433 2.784851 3.242309 5.289541 4.967616 4.125648 6.302779 8.137558 5.688254 4.594196 5.391147 5.050955 6.090315 5.431039 7.448752 3.812055 2.420694 2.787434 1.391531 1.394735 2.421954 0.000000 10.486377 10.308662 10.379176 4.852962 4.821495 3.506397 1.339345 1.328354 4.179745 6.799349 6.264415 6.239200 2.677743 2.270411 2.261462 4.069860 5.537753 6.517101 6.180973 8.303730 7.848212 7.570531 0.000000 1.356541 1.355179 1.366112 7.581476 7.455738 6.419415 8.476122 10.482930 8.137351 6.765856 7.543180 7.403072 8.517556 7.748964 9.871263 5.792511 4.287470 3.777060 3.781523 1.497562 2.501310 2.504806 9.794377 0.000000 10.020626 8.983451 9.877160 2.055536 2.056540 3.928456 4.544332 3.946726 1.100467 3.174216 2.602181 2.607823 2.145700 3.457156 2.597843 5.368118 6.000463 7.337954 5.604324 7.889687 8.187331 6.669560 4.660306 9.108477 0.000000 8.049449 6.444420 7.928580 3.376957 3.377229 5.299126 7.170629 7.556455 3.784873 1.093627 2.157140 2.156993 5.223889 5.841200 6.279420 6.358007 6.003699 7.107366 4.905118 6.405736 7.288947 5.150708 7.856610 7.100084 3.934521 0.000000 6.634098 5.269053 6.542464 2.736756 2.740236 3.826532 5.940297 6.819391 3.262988 1.093650 2.154034 2.154141 4.417174 4.642135 5.690918 4.709182 4.239346 5.335462 3.156716 4.791658 5.572522 3.527867 6.839603 5.679649 3.896011 1.774440 0.000000 9.396124 8.189360 9.555236 2.079542 3.243879 4.921847 6.220123 6.053523 2.649234 2.171292 1.097934 2.787567 4.013767 4.983650 4.751342 6.246466 6.406356 7.587101 5.750482 7.616487 8.133861 6.442756 6.601719 8.598110 2.401324 2.469086 3.069221 0.000000 7.957204 6.928848 8.412137 2.036015 3.778134 4.496611 6.170199 6.595860 3.277477 2.183211 1.089633 3.447128 4.416027 4.937081 5.433676 5.581924 5.474085 6.458033 4.867770 6.391194 6.874558 5.394996 6.829828 7.316490 3.579606 2.575935 2.467185 1.779584 0.000000 8.245820 6.699024 7.540924 3.776660 2.035251 4.495344 6.128470 6.566454 3.279395 2.183386 3.446908 1.089694 4.409700 4.915698 5.420264 5.489350 5.338206 6.617474 4.251210 6.180288 6.979659 4.785702 6.786614 7.060727 3.586231 2.577337 2.465986 3.818332 4.310512 0.000000 9.548337 8.070497 9.098027 3.250433 2.079177 4.926382 6.201076 6.040437 2.656606 2.170870 2.789433 1.097957 4.015894 4.976779 4.748408 6.200756 6.339207 7.674382 5.444582 7.510242 8.191039 6.141281 6.580899 8.466229 2.412984 2.466586 3.068745 2.648184 3.818893 1.779523 0.000000 6.964033 6.983476 6.627182 4.996447 4.491365 2.076151 2.675213 4.931611 4.741408 5.952250 6.092536 5.658246 3.978866 2.670888 4.902566 1.093511 2.149651 2.992943 3.074174 4.774185 4.246042 4.305804 3.937061 6.232971 5.769755 6.986487 5.383699 6.942455 6.465150 5.734373 6.541353 0.000000 6.724499 7.019472 6.952042 4.650699 5.013513 2.083851 2.724251 5.019719 4.836965 6.029401 5.810530 6.117382 4.067674 2.732916 5.000290 1.091257 2.154212 2.666423 3.379675 4.793561 4.034542 4.537797 4.005259 6.267251 5.876484 7.065384 5.438591 6.699706 5.924579 6.435027 6.987959 1.772913 0.000000 11.445789 10.705955 11.300748 3.708197 3.700854 4.474016 3.800243 2.077119 2.716952 5.424356 4.723720 4.721602 2.136941 3.361313 1.085086 5.751149 6.845489 8.116026 6.869972 9.228075 9.222173 8.141796 3.238891 10.596719 2.338532 6.258677 5.976400 4.533722 5.530151 5.525812 4.536549 5.916465 6.022757 0.000000 4.823905 5.712735 5.216479 6.379784 6.614606 4.008604 5.105221 7.449056 6.758938 7.117945 7.207972 7.423037 6.297830 5.024053 7.367681 2.693140 2.153931 1.084353 3.397231 3.389381 2.144234 3.871738 6.396593 4.643887 7.852590 7.999830 6.234183 8.242582 7.121977 7.491990 8.445511 3.076385 2.461658 8.360523 0.000000 5.690322 4.804355 5.271422 3.588744 2.896695 2.427895 4.628421 6.179003 3.669694 3.252074 3.965110 3.308184 4.060518 3.583655 5.405548 2.754179 2.154446 3.396893 1.082030 3.387986 3.873308 2.142576 5.778234 4.645583 4.667632 4.114793 2.438654 4.938471 4.324391 3.220768 4.393021 3.218969 3.709630 6.061511 4.295025 0.000000 2.523204 3.964874 3.256105 7.596136 7.755212 5.733520 7.321200 9.590314 8.142432 7.640822 8.022673 8.175712 8.061696 6.964695 9.291722 4.650225 3.402993 2.148569 3.874235 2.156571 1.082945 3.404150 8.651698 2.708676 9.220861 8.281216 6.588818 9.118838 7.781552 8.049986 9.263182 5.055601 4.726994 10.193396 2.468825 4.956233 0.000000 3.935669 2.481757 3.353127 5.451425 4.968219 4.757136 6.992373 8.634308 5.826323 4.260508 5.286769 4.750863 6.457474 6.002115 7.819330 4.682494 3.400349 3.870247 2.147450 2.155217 3.404279 1.082830 8.200065 2.714919 6.707134 4.621277 3.221519 6.276414 5.322857 4.354729 5.800104 5.143643 5.477485 8.401872 4.954529 2.464506 4.300674 0.000000 11.089632 11.065380 10.986912 5.904800 5.867975 4.366236 2.059321 2.061026 5.264072 7.865314 7.327767 7.296806 3.762063 3.238110 3.243748 4.665319 6.169297 7.004436 6.955584 8.958353 8.373593 8.333216 1.084371 10.453854 5.723063 8.928701 7.864166 7.668500 7.855295 7.801964 7.641621 4.399172 4.453502 4.125460 6.735022 6.649809 9.095900 9.029221 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7799,-.367,.9523;5.06,1.4726,.0415;5.6368,-.2071,-1.2086;-2.3308,1.5514,1.2514;-2.2326,1.592,-1.0951;-1.3288,-.9401,.0819;-3.0778,-2.4433,-.0774;-5.3302,-1.6532,-.1512;-3.0441,1.3406,.0429;-.9877,3.2632,.1626;-1.863,2.9166,1.36;-1.753,2.9567,-1.1183;-3.514,-.0855,-.0078;-2.6359,-1.1913,-.0034;-4.8569,-.3917,-.0828;-.3798,-2.0232,-.0099;1.0029,-1.4263,.0093;2.0714,-2.2091,.4578;1.2485,-.1262,-.4422;3.5999,-.4054,.0035;3.3683,-1.7076,.4503;2.5423,.3861,-.4441;-4.4053,-2.6067,-.1478;5.0009,.1215,-.045;-3.9065,2.0238,.0188;-.718,4.3226,.1915;-.0686,2.6713,.1938;-2.732,3.5853,1.4149;-1.3164,2.9708,2.301;-1.1242,3.0364,-2.0047;-2.6116,3.6319,-1.2302;-.5493,-2.5692,-.9421;-.5213,-2.7116,.8249;-5.5919,.4065,-.0921;1.8884,-3.2146,.8201;.4295,.4932,-.7834;4.1894,-2.32,.802;2.7223,1.3968,-.7883;-4.7547,-3.6315,-.2077; 0.4350428 0.1142970 0.0958201 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 618 RedAO= T EigKep= 1.09D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.24D-07 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 638 638 638 638 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84043929995 -1253.84043929986 0.000000000092 -1253.84043930 2 1.249161416509e+03 -7.099370874848e+03 2.516798365620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9081 252.61 0.0007 0.000 84 89 0.12285 85 89 0.60353 85 90 -0.16300 86 89 -0.19333 87 89 -0.14754 88 89 -0.12431 -1253.66006987 2 Singlet-A 5.1602 240.27 0.0038 0.000 84 91 0.10205 85 90 -0.28779 85 91 0.52686 85 92 -0.12004 86 91 -0.19611 87 90 0.13982 87 91 -0.11534 88 91 -0.14944 3 Singlet-A 5.2074 238.09 0.0134 0.000 85 91 -0.12655 86 90 -0.21046 86 92 -0.16224 87 89 0.22505 87 90 0.36885 87 91 0.13617 87 92 -0.15940 88 89 -0.12264 88 91 -0.14531 88 92 -0.33841 4 Singlet-A 5.2749 235.05 0.1099 0.000 81 89 0.10756 81 91 -0.14404 86 89 -0.26778 87 90 0.11386 88 89 0.57403 88 90 -0.13859 5 Singlet-A 5.5500 223.39 0.0053 0.000 83 89 0.15752 84 89 0.14490 86 90 -0.16965 87 89 0.18787 87 90 -0.12452 87 92 0.10219 88 89 0.27289 88 90 0.48118 88 91 -0.10900 6 Singlet-A 5.5586 223.05 0.0279 0.000 83 89 -0.20883 84 89 0.37761 85 89 -0.24254 86 89 -0.33724 87 89 -0.23003 88 90 0.13228 88 91 -0.18820 7 Singlet-A 5.5903 221.79 0.0504 0.000 83 89 -0.33646 84 89 -0.27552 86 91 -0.14771 87 89 -0.16438 88 90 0.35113 88 91 0.30673 8 Singlet-A 5.6228 220.50 0.0479 0.000 83 89 0.37007 84 89 0.15313 85 89 -0.14626 86 89 -0.23726 86 91 -0.10054 88 89 -0.13286 88 91 0.43669 9 Singlet-A 5.6709 218.63 0.0237 0.000 83 89 -0.36916 84 89 0.27142 87 89 0.38458 88 90 -0.14226 88 91 0.24087 10 Singlet-A 5.7102 217.13 0.0178 0.000 84 89 0.28462 86 89 0.40408 86 90 -0.10989 87 89 -0.35129 87 90 0.20447 88 89 0.10174 88 91 0.16204 PT12176.500S 2024-08-23T14:46:14.000 -24.72156 -24.72092 -24.71670 -19.17840 -19.14046 -19.14028 -14.32873 -14.32430 -10.43654 -10.29581 -10.28541 -10.25091 -10.23750 -10.22921 -10.21696 -10.21694 -10.20649 -10.20190 -10.20081 -10.19316 -10.19272 -10.18624 -10.18413 -10.16591 -1.32405 -1.23863 -1.23305 -1.10701 -1.08280 -1.01419 -0.99590 -0.90044 -0.88393 -0.83391 -0.81001 -0.78270 -0.76498 -0.74698 -0.70093 -0.69980 -0.68119 -0.65452 -0.64624 -0.63329 -0.61854 -0.60322 -0.59856 -0.58849 -0.57268 -0.55844 -0.54640 -0.52063 -0.50755 -0.49889 -0.49753 -0.48670 -0.48378 -0.48283 -0.46820 -0.46287 -0.45892 -0.45804 -0.44637 -0.44504 -0.44378 -0.43598 -0.43416 -0.42664 -0.42345 -0.42275 -0.41173 -0.40167 -0.38868 -0.38026 -0.36799 -0.36272 -0.35763 -0.35450 -0.35053 -0.33157 -0.31509 -0.31455 -0.28311 -0.28172 -0.27915 -0.27368 -0.27148 -0.26504 -0.04748 -0.04137 -0.03826 -0.02757 0.00605 0.01275 0.01721 0.02548 0.02662 0.02918 0.03433 0.04153 0.04456 0.04504 0.04799 0.05495 0.05730 0.06147 0.06407 0.06523 0.06788 0.07387 0.07847 0.08603 0.08890 0.09395 0.09843 0.10059 0.10108 0.10214 0.10916 0.11052 0.11194 0.11604 0.12076 0.12264 0.12463 0.13079 0.13502 0.13806 0.13966 0.14290 0.14724 0.15122 0.15756 0.15896 0.15999 0.16505 0.16791 0.17041 0.17413 0.17779 0.18047 0.18231 0.18425 0.18999 0.19168 0.19349 0.19533 0.19819 0.20193 0.20274 0.20519 0.20717 0.21005 0.21076 0.21662 0.21773 0.22077 0.22409 0.22687 0.22942 0.23181 0.23383 0.23585 0.23813 0.24093 0.24495 0.24691 0.24702 0.25015 0.25548 0.25765 0.26243 0.26498 0.26792 0.27000 0.27225 0.27387 0.27729 0.28368 0.28443 0.28725 0.29189 0.29458 0.29705 0.30188 0.30434 0.30746 0.31297 0.31800 0.32207 0.32806 0.33393 0.33646 0.33822 0.34292 0.34577 0.34640 0.35146 0.35265 0.35664 0.35992 0.36495 0.36809 0.37345 0.37645 0.38226 0.38770 0.39049 0.39631 0.40198 0.40617 0.40856 0.41410 0.42088 0.42518 0.43159 0.43907 0.44215 0.44763 0.45260 0.45985 0.46793 0.47375 0.48194 0.48850 0.49929 0.51037 0.51707 0.52106 0.52376 0.52850 0.54568 0.54939 0.56012 0.56223 0.56286 0.57114 0.57478 0.57799 0.58759 0.59334 0.59501 0.60193 0.60664 0.61538 0.61910 0.62044 0.62756 0.63617 0.64313 0.64588 0.64868 0.65490 0.65933 0.66360 0.67132 0.68219 0.68676 0.69132 0.69285 0.70388 0.70746 0.70855 0.71166 0.72111 0.72237 0.72724 0.73116 0.74122 0.74335 0.74395 0.75454 0.75724 0.76237 0.77188 0.77496 0.78192 0.78834 0.79781 0.80618 0.82102 0.84140 0.84468 0.85898 0.86587 0.87508 0.88335 0.89163 0.89916 0.90394 0.90890 0.91978 0.92167 0.92757 0.93658 0.95102 0.95958 0.96656 0.97549 0.98209 0.99102 1.00231 1.00575 1.01628 1.01847 1.02600 1.03767 1.04179 1.05857 1.06522 1.06974 1.07807 1.08357 1.08748 1.09680 1.10860 1.11326 1.12806 1.13787 1.14127 1.14371 1.15355 1.15732 1.17907 1.20071 1.20910 1.23341 1.24750 1.26479 1.27856 1.29150 1.30663 1.32055 1.33659 1.35487 1.35613 1.36935 1.37865 1.38402 1.39056 1.40245 1.40955 1.41915 1.42248 1.42841 1.43638 1.44261 1.44984 1.45451 1.46739 1.47680 1.48152 1.48768 1.50731 1.51252 1.51533 1.52104 1.52244 1.52747 1.53722 1.54217 1.55532 1.56099 1.56819 1.57383 1.57785 1.57972 1.58964 1.59811 1.61366 1.61849 1.62988 1.63313 1.64559 1.64618 1.65248 1.65948 1.67402 1.67888 1.68557 1.70060 1.70234 1.70687 1.71750 1.72239 1.72407 1.73864 1.74797 1.77363 1.77481 1.78052 1.78322 1.78999 1.80323 1.80530 1.82187 1.82340 1.82891 1.83185 1.84003 1.86302 1.86868 1.88321 1.90006 1.90239 1.91340 1.92163 1.93669 1.94956 1.95338 1.96592 1.97392 1.97847 1.98977 1.99933 2.00673 2.01628 2.02304 2.04407 2.05900 2.06759 2.07536 2.08744 2.09158 2.11311 2.12743 2.13210 2.14661 2.16394 2.17137 2.17802 2.18604 2.20530 2.22116 2.23711 2.25198 2.27112 2.27409 2.27576 2.29076 2.30277 2.31682 2.32608 2.33818 2.34581 2.37569 2.39790 2.40176 2.41797 2.44702 2.45350 2.48168 2.50179 2.50411 2.53075 2.54084 2.56145 2.57950 2.59538 2.60505 2.62351 2.63683 2.64959 2.66209 2.66795 2.67549 2.68829 2.69487 2.70351 2.71613 2.72216 2.73271 2.75074 2.75550 2.75896 2.78234 2.78788 2.78980 2.79998 2.81090 2.82178 2.83154 2.83455 2.84499 2.85033 2.85339 2.86447 2.87118 2.88855 2.89541 2.90601 2.91284 2.91584 2.92873 2.94028 2.95148 2.95622 2.95935 2.97288 2.99670 2.99863 3.00445 3.01826 3.03362 3.04947 3.07474 3.09253 3.09836 3.11633 3.16407 3.16912 3.21040 3.22119 3.23798 3.24787 3.25541 3.31572 3.32217 3.34495 3.35456 3.38789 3.41955 3.43330 3.44025 3.47434 3.50766 3.52223 3.59975 3.60828 3.64431 3.67080 3.69790 3.71171 3.74362 3.75070 3.75074 3.76118 3.77135 3.77558 3.78934 3.79643 3.80552 3.81177 3.88835 3.90585 3.90900 3.91779 3.93084 3.94438 3.96350 4.00240 4.03624 4.03998 4.05576 4.10075 4.10697 4.11172 4.15765 4.16508 4.18230 4.19014 4.19517 4.25598 4.31309 4.34279 4.36473 4.42628 4.52674 4.70077 4.84585 4.89957 4.92085 4.93539 5.03654 5.12034 5.19233 5.25777 5.38417 5.42490 5.46417 5.60528 5.72412 5.84820 6.31766 6.33571 6.36206 6.38095 6.38790 6.40689 6.46573 6.71503 6.72675 23.49231 23.63392 23.71331 23.79470 23.87529 23.88254 23.88583 23.93360 23.94920 23.95154 23.96369 23.96568 24.06036 24.09735 24.10044 24.18282 35.62193 35.66487 49.93725 49.97176 50.00992 66.74919 66.76162 66.81258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.134320 -0.133210 -0.102348 -0.109986 -0.094646 -0.074203 -0.235057 -0.197921 -1.372592 -0.259698 -0.142320 -0.143483 1.373475 0.060607 -0.559566 -0.314123 0.252936 -0.348228 -0.138633 -0.658865 -0.451899 -0.100550 0.022470 1.050795 0.223488 0.176975 0.169307 0.178159 0.183133 0.185522 0.179636 0.229798 0.210943 0.175454 0.172494 0.191706 0.179134 0.175657 0.179957 0.00000 -1.6350 3.0040 0.1153 3.4220 -173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378 -31.1857 31.4645 -0.2788 -20.8965 1.8286 -2.8378 7.1693 54.6038 0.7937 4.9632 59.2295 14.0206 27.8347 11.1746 7.8239 -9.8764 -11373.6394 -2465.8348 -506.6203 -516.9729 17.3861 -115.0428 -16.6813 -4.4760 3.8790 -1970.5287 -1801.4686 -519.6394 -35.5976 12.3443 9.6866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-23T00:00:00.000 0 Electronicspectrum Benzpyrimoxan CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.8404393 RMSD=4.733e-10 PG=C01 [X(C16H15F3N2O3)] 0 -5.3493461378 1.7469039013 -1.4489602444 0 -4.1893281794 3.0845813244 -0.1852456275 0 -5.4177478996 1.5339541493 0.7110736944 0 2.9235055828 0.8491914641 -0.8955059393 0 2.5682521243 0.5793488971 1.4106466505 0 1.0444373286 -1.302237655 -0.2479177688 0 2.1865433627 -3.3120676848 -0.2460279474 0 4.5480997228 -3.3447160617 0.1070763873 0 3.3840246603 0.237819417 0.2994802939 0 2.0830042908 2.7354808894 0.390880141 0 2.9350549761 2.2925349043 -0.7913890364 0 2.5530791896 2.0071312603 1.6434047654 0 3.3617434749 -1.2545715121 0.1278682245 0 2.1820028328 -1.9877815336 -0.1261618541 0 4.5165051849 -2.0018374815 0.2320939457 0 -0.2059836058 -2.0044962867 -0.4079095442 0 -1.3114311037 -0.9814298251 -0.4086823927 0 -2.5141291044 -1.285608772 -1.054128469 0 -1.1778124068 0.245393192 0.2481963006 0 -3.4247311211 0.8407019463 -0.3865762343 0 -3.5726798957 -0.3841628072 -1.040070039 0 -2.2293751701 1.1566897801 0.2588390046 0 3.3732128991 -3.9205953348 -0.1221145019 0 -4.5777933714 1.7948503085 -0.3342357003 0 4.4109408457 0.5802562003 0.4974905791 0 2.1731355993 3.8162252814 0.5319016596 0 1.0329255708 2.498170635 0.1982974749 0 3.9728827207 2.6307091274 -0.6730237107 0 2.5495226189 2.6633486663 -1.7406845236 0 1.883525946 2.1640282224 2.4886940943 0 3.5635283341 2.3305645628 1.9260570225 0 -0.3316535783 -2.7048969672 0.4223985663 0 -0.1958320299 -2.5714704398 -1.3402610889 0 5.4623587754 -1.5074227271 0.4278676504 0 -2.6223472987 -2.2302221419 -1.5754882486 0 -0.2494413799 0.4969286868 0.7438234333 0 -4.4994725998 -0.6269240657 -1.5449391159 0 -2.1145064803 2.1078092739 0.7635156506 0 3.3654741208 -5.0003603112 -0.2216578473 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3493,1.7469,-1.449;-4.1893,3.0846,-.1852;-5.4177,1.534,.7111;2.9235,.8492,-.8955;2.5683,.5793,1.4106;1.0444,-1.3022,-.2479;2.1865,-3.3121,-.246;4.5481,-3.3447,.1071;3.384,.2378,.2995;2.083,2.7355,.3909;2.9351,2.2925,-.7914;2.5531,2.0071,1.6434;3.3617,-1.2546,.1279;2.182,-1.9878,-.1262;4.5165,-2.0018,.2321;-.206,-2.0045,-.4079;-1.3114,-.9814,-.4087;-2.5141,-1.2856,-1.0541;-1.1778,.2454,.2482;-3.4247,.8407,-.3866;-3.5727,-.3842,-1.0401;-2.2294,1.1567,.2588;3.3732,-3.9206,-.1221;-4.5778,1.7949,-.3342;4.4109,.5803,.4975;2.1731,3.8162,.5319;1.0329,2.4982,.1983;3.9729,2.6307,-.673;2.5495,2.6633,-1.7407;1.8835,2.164,2.4887;3.5635,2.3306,1.9261;-.3317,-2.7049,.4224;-.1958,-2.5715,-1.3403;5.4624,-1.5074,.4279;-2.6223,-2.2302,-1.5755;-.2494,.4969,.7438;-4.4995,-.6269,-1.5449;-2.1145,2.1078,.7635;3.3655,-5.0004,-.2217; oldchk=opt-b3lyp-pople.chk #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 Benzpyrimoxan CONF28 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1071 A 1071 1557 1215 88 88 2079.6005919334 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0393357462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.175315 0.000000 2.171583 2.171831 0.000000 8.339801 7.489582 8.522119 0.000000 8.498759 7.381596 8.073219 2.348906 0.000000 7.184722 6.829378 7.122042 2.928979 2.934828 0.000000 9.155865 9.031752 9.067812 4.275630 4.246575 2.311672 0.000000 11.238562 10.851911 11.112351 4.607965 4.584471 4.071043 2.388032 0.000000 9.033612 8.105226 8.906210 1.419100 1.420147 2.853960 3.785926 3.771823 0.000000 7.720242 6.308403 7.603123 2.432965 2.433987 4.217802 6.081876 6.567042 2.817680 0.000000 8.328350 7.193857 8.520690 1.447140 2.813985 4.097827 5.680604 5.931926 2.369267 1.523139 0.000000 8.489921 7.068587 8.039106 2.814979 1.446710 4.099393 5.656694 5.914616 2.372144 1.523247 2.481044 0.000000 9.347637 8.714641 9.230139 2.380161 2.374534 2.348062 2.398788 2.403451 1.502391 4.198198 3.689046 3.686393 0.000000 8.509929 8.144091 8.417826 3.031523 3.016808 1.333735 1.329708 2.737533 2.565020 4.752509 4.396672 4.385019 1.412061 0.000000 10.687096 10.091450 10.555597 3.455068 3.441976 3.574228 2.715516 1.349055 2.510601 5.328163 4.689364 4.681738 1.379400 2.361873 0.000000 6.450656 6.466477 6.398065 4.263213 4.204734 1.443024 2.731325 4.966156 4.291450 5.323994 5.336446 5.283320 3.684850 2.404608 4.765660 0.000000 4.983045 4.986448 4.943971 4.639274 4.560475 2.383040 4.206442 6.339182 4.902588 5.096756 5.375682 5.298773 4.711799 3.646456 5.951190 1.506214 0.000000 4.170190 4.760232 4.415527 5.843835 5.948427 3.648787 5.182266 7.447375 6.240297 6.276213 6.524243 6.617811 5.993660 4.838163 7.183117 2.502386 1.398431 0.000000 4.747270 4.161501 4.455524 4.300400 3.936473 2.753123 4.921247 6.759798 4.562132 4.105341 4.710330 4.355443 4.782462 4.051613 6.121728 2.537110 1.398012 2.413661 0.000000 2.377815 2.379104 2.378560 6.368610 6.262121 4.958315 6.982238 9.018173 6.869738 5.876204 6.535945 6.419937 7.121170 6.285189 8.457306 4.296038 2.790464 2.407492 2.409559 0.000000 2.804493 3.625350 3.185899 6.613810 6.681722 4.773692 6.509361 8.719397 7.111751 6.615630 7.041105 7.102411 7.085755 6.043442 8.346867 3.789426 2.422524 1.390443 2.791301 1.396151 0.000000 3.605433 2.784851 3.242309 5.289541 4.967616 4.125648 6.302779 8.137558 5.688254 4.594196 5.391147 5.050955 6.090315 5.431039 7.448752 3.812055 2.420694 2.787434 1.391531 1.394735 2.421954 0.000000 10.486377 10.308662 10.379176 4.852962 4.821495 3.506397 1.339345 1.328354 4.179745 6.799349 6.264415 6.239200 2.677743 2.270411 2.261462 4.069860 5.537753 6.517101 6.180973 8.303730 7.848212 7.570531 0.000000 1.356541 1.355179 1.366112 7.581476 7.455738 6.419415 8.476122 10.482930 8.137351 6.765856 7.543180 7.403072 8.517556 7.748964 9.871263 5.792511 4.287470 3.777060 3.781523 1.497562 2.501310 2.504806 9.794377 0.000000 10.020626 8.983451 9.877160 2.055536 2.056540 3.928456 4.544332 3.946726 1.100467 3.174216 2.602181 2.607823 2.145700 3.457156 2.597843 5.368118 6.000463 7.337954 5.604324 7.889687 8.187331 6.669560 4.660306 9.108477 0.000000 8.049449 6.444420 7.928580 3.376957 3.377229 5.299126 7.170629 7.556455 3.784873 1.093627 2.157140 2.156993 5.223889 5.841200 6.279420 6.358007 6.003699 7.107366 4.905118 6.405736 7.288947 5.150708 7.856610 7.100084 3.934521 0.000000 6.634098 5.269053 6.542464 2.736756 2.740236 3.826532 5.940297 6.819391 3.262988 1.093650 2.154034 2.154141 4.417174 4.642135 5.690918 4.709182 4.239346 5.335462 3.156716 4.791658 5.572522 3.527867 6.839603 5.679649 3.896011 1.774440 0.000000 9.396124 8.189360 9.555236 2.079542 3.243879 4.921847 6.220123 6.053523 2.649234 2.171292 1.097934 2.787567 4.013767 4.983650 4.751342 6.246466 6.406356 7.587101 5.750482 7.616487 8.133861 6.442756 6.601719 8.598110 2.401324 2.469086 3.069221 0.000000 7.957204 6.928848 8.412137 2.036015 3.778134 4.496611 6.170199 6.595860 3.277477 2.183211 1.089633 3.447128 4.416027 4.937081 5.433676 5.581924 5.474085 6.458033 4.867770 6.391194 6.874558 5.394996 6.829828 7.316490 3.579606 2.575935 2.467185 1.779584 0.000000 8.245820 6.699024 7.540924 3.776660 2.035251 4.495344 6.128470 6.566454 3.279395 2.183386 3.446908 1.089694 4.409700 4.915698 5.420264 5.489350 5.338206 6.617474 4.251210 6.180288 6.979659 4.785702 6.786614 7.060727 3.586231 2.577337 2.465986 3.818332 4.310512 0.000000 9.548337 8.070497 9.098027 3.250433 2.079177 4.926382 6.201076 6.040437 2.656606 2.170870 2.789433 1.097957 4.015894 4.976779 4.748408 6.200756 6.339207 7.674382 5.444582 7.510242 8.191039 6.141281 6.580899 8.466229 2.412984 2.466586 3.068745 2.648184 3.818893 1.779523 0.000000 6.964033 6.983476 6.627182 4.996447 4.491365 2.076151 2.675213 4.931611 4.741408 5.952250 6.092536 5.658246 3.978866 2.670888 4.902566 1.093511 2.149651 2.992943 3.074174 4.774185 4.246042 4.305804 3.937061 6.232971 5.769755 6.986487 5.383699 6.942455 6.465150 5.734373 6.541353 0.000000 6.724499 7.019472 6.952042 4.650699 5.013513 2.083851 2.724251 5.019719 4.836965 6.029401 5.810530 6.117382 4.067674 2.732916 5.000290 1.091257 2.154212 2.666423 3.379675 4.793561 4.034542 4.537797 4.005259 6.267251 5.876484 7.065384 5.438591 6.699706 5.924579 6.435027 6.987959 1.772913 0.000000 11.445789 10.705955 11.300748 3.708197 3.700854 4.474016 3.800243 2.077119 2.716952 5.424356 4.723720 4.721602 2.136941 3.361313 1.085086 5.751149 6.845489 8.116026 6.869972 9.228075 9.222173 8.141796 3.238891 10.596719 2.338532 6.258677 5.976400 4.533722 5.530151 5.525812 4.536549 5.916465 6.022757 0.000000 4.823905 5.712735 5.216479 6.379784 6.614606 4.008604 5.105221 7.449056 6.758938 7.117945 7.207972 7.423037 6.297830 5.024053 7.367681 2.693140 2.153931 1.084353 3.397231 3.389381 2.144234 3.871738 6.396593 4.643887 7.852590 7.999830 6.234183 8.242582 7.121977 7.491990 8.445511 3.076385 2.461658 8.360523 0.000000 5.690322 4.804355 5.271422 3.588744 2.896695 2.427895 4.628421 6.179003 3.669694 3.252074 3.965110 3.308184 4.060518 3.583655 5.405548 2.754179 2.154446 3.396893 1.082030 3.387986 3.873308 2.142576 5.778234 4.645583 4.667632 4.114793 2.438654 4.938471 4.324391 3.220768 4.393021 3.218969 3.709630 6.061511 4.295025 0.000000 2.523204 3.964874 3.256105 7.596136 7.755212 5.733520 7.321200 9.590314 8.142432 7.640822 8.022673 8.175712 8.061696 6.964695 9.291722 4.650225 3.402993 2.148569 3.874235 2.156571 1.082945 3.404150 8.651698 2.708676 9.220861 8.281216 6.588818 9.118838 7.781552 8.049986 9.263182 5.055601 4.726994 10.193396 2.468825 4.956233 0.000000 3.935669 2.481757 3.353127 5.451425 4.968219 4.757136 6.992373 8.634308 5.826323 4.260508 5.286769 4.750863 6.457474 6.002115 7.819330 4.682494 3.400349 3.870247 2.147450 2.155217 3.404279 1.082830 8.200065 2.714919 6.707134 4.621277 3.221519 6.276414 5.322857 4.354729 5.800104 5.143643 5.477485 8.401872 4.954529 2.464506 4.300674 0.000000 11.089632 11.065380 10.986912 5.904800 5.867975 4.366236 2.059321 2.061026 5.264072 7.865314 7.327767 7.296806 3.762063 3.238110 3.243748 4.665319 6.169297 7.004436 6.955584 8.958353 8.373593 8.333216 1.084371 10.453854 5.723063 8.928701 7.864166 7.668500 7.855295 7.801964 7.641621 4.399172 4.453502 4.125460 6.735022 6.649809 9.095900 9.029221 0.000000 C16H15F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7799,-.367,.9523;5.06,1.4726,.0415;5.6368,-.2071,-1.2086;-2.3308,1.5514,1.2514;-2.2326,1.592,-1.0951;-1.3288,-.9401,.0819;-3.0778,-2.4433,-.0774;-5.3302,-1.6532,-.1512;-3.0441,1.3406,.0429;-.9877,3.2632,.1626;-1.863,2.9166,1.36;-1.753,2.9567,-1.1183;-3.514,-.0855,-.0078;-2.6359,-1.1913,-.0034;-4.8569,-.3917,-.0828;-.3798,-2.0232,-.0099;1.0029,-1.4263,.0093;2.0714,-2.2091,.4578;1.2485,-.1262,-.4422;3.5999,-.4054,.0035;3.3683,-1.7076,.4503;2.5423,.3861,-.4441;-4.4053,-2.6067,-.1478;5.0009,.1215,-.045;-3.9065,2.0238,.0188;-.718,4.3226,.1915;-.0686,2.6713,.1938;-2.732,3.5853,1.4149;-1.3164,2.9708,2.301;-1.1242,3.0364,-2.0047;-2.6116,3.6319,-1.2302;-.5493,-2.5692,-.9421;-.5213,-2.7116,.8249;-5.5919,.4065,-.0921;1.8884,-3.2146,.8201;.4295,.4932,-.7834;4.1894,-2.32,.802;2.7223,1.3968,-.7883;-4.7547,-3.6315,-.2077; 0.4350428 0.1142970 0.0958201 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1071 RedAO= T EigKep= 1.12D-06 NBF= 1071 NBsUse= 1067 1.00D-06 EigRej= 7.59D-07 NBFU= 1067 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1190 1190 1190 1190 1190 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84446418699 -1253.88397118104 -0.039506994058 -1253.92375068127 -0.039779500228 -1253.92427408464 -0.000523403368 -1253.92430800139 -0.000033916750 -1253.92431099126 -0.000002989872 -1253.92431129768 -0.000000306414 -1253.92431134558 -0.000000047902 -1253.92431134797 -0.000000002389 -1253.92431134783 0.000000000140 -1253.92431134777 0.000000000063 -1253.92431134800 -0.000000000234 -1253.92431135 12 1.248734809055e+03 -7.099456720088e+03 2.517226946267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546774106 LenY= 7545296666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12341S 2024-08-23T15:12:04.000 -24.71940 -24.71877 -24.71475 -19.17739 -19.13940 -19.13927 -14.32638 -14.32231 -10.43151 -10.29234 -10.28241 -10.24821 -10.23521 -10.22672 -10.21498 -10.21496 -10.20400 -10.19906 -10.19899 -10.19120 -10.19077 -10.18450 -10.18240 -10.16419 -1.31804 -1.23397 -1.22864 -1.10330 -1.07891 -1.01096 -0.99175 -0.89678 -0.88139 -0.83095 -0.80740 -0.78034 -0.76297 -0.74410 -0.69797 -0.69697 -0.67927 -0.65180 -0.64341 -0.63085 -0.61561 -0.59964 -0.59531 -0.58666 -0.57035 -0.55622 -0.54393 -0.51842 -0.50563 -0.49692 -0.49587 -0.48471 -0.48168 -0.48075 -0.46613 -0.46137 -0.45715 -0.45622 -0.44502 -0.44349 -0.44236 -0.43453 -0.43219 -0.42506 -0.42183 -0.42097 -0.40939 -0.40055 -0.38793 -0.37875 -0.36673 -0.36103 -0.35647 -0.35331 -0.34930 -0.33072 -0.31368 -0.31308 -0.28233 -0.28080 -0.27788 -0.27280 -0.27076 -0.26405 -0.04642 -0.04050 -0.03710 -0.02733 0.00461 0.01161 0.01592 0.02441 0.02556 0.02833 0.03334 0.04058 0.04366 0.04388 0.04706 0.05400 0.05583 0.06056 0.06338 0.06429 0.06709 0.07252 0.07748 0.08504 0.08780 0.09461 0.09813 0.09966 0.10090 0.10180 0.10830 0.11105 0.11249 0.11770 0.12013 0.12173 0.12356 0.12951 0.13377 0.13596 0.13821 0.14141 0.14627 0.14867 0.15505 0.15596 0.15719 0.16270 0.16630 0.16937 0.17101 0.17594 0.17760 0.17927 0.18191 0.18622 0.18789 0.19074 0.19203 0.19420 0.19718 0.19859 0.20085 0.20176 0.20555 0.20665 0.20996 0.21437 0.21702 0.21962 0.22365 0.22506 0.22766 0.23058 0.23089 0.23212 0.23503 0.23808 0.23978 0.24042 0.24389 0.24889 0.25296 0.25600 0.25753 0.26017 0.26254 0.26610 0.26715 0.27119 0.27661 0.27863 0.28032 0.28632 0.28803 0.28814 0.29371 0.29802 0.29987 0.30525 0.31119 0.31392 0.31734 0.31927 0.32234 0.32749 0.33179 0.33516 0.33705 0.33820 0.34066 0.34301 0.35201 0.35460 0.35564 0.36081 0.36251 0.36534 0.36861 0.37057 0.37161 0.37643 0.37894 0.38585 0.38769 0.39205 0.39443 0.40031 0.40439 0.40635 0.40951 0.41489 0.41868 0.42611 0.42769 0.43024 0.43466 0.43980 0.44265 0.44935 0.45137 0.45398 0.45631 0.45818 0.46896 0.47324 0.47528 0.48251 0.48400 0.48458 0.49142 0.49472 0.49943 0.49977 0.51043 0.51465 0.51924 0.52173 0.52700 0.52913 0.53541 0.53858 0.54209 0.54760 0.55215 0.55805 0.56199 0.56462 0.56825 0.56884 0.57501 0.57589 0.57883 0.58095 0.58568 0.59093 0.59385 0.59673 0.59908 0.60839 0.61047 0.61708 0.62262 0.62407 0.63059 0.63475 0.63868 0.64077 0.64636 0.64704 0.65153 0.65683 0.65761 0.66299 0.66443 0.67024 0.67307 0.67626 0.68300 0.69218 0.69705 0.69934 0.70241 0.70806 0.71095 0.71463 0.71718 0.71932 0.72353 0.72613 0.73116 0.73712 0.74310 0.74592 0.75023 0.75516 0.75806 0.76209 0.76820 0.77497 0.77699 0.78253 0.78594 0.79163 0.79454 0.79914 0.80183 0.80977 0.81730 0.83030 0.83439 0.83895 0.84677 0.85186 0.85301 0.85495 0.85914 0.86763 0.87054 0.87389 0.87759 0.88071 0.88607 0.89046 0.89598 0.90621 0.90866 0.91393 0.92025 0.93168 0.93485 0.94507 0.95443 0.95549 0.96246 0.96508 0.96945 0.98019 0.98717 0.99489 1.00421 1.00590 1.01236 1.01734 1.02607 1.03065 1.04232 1.04735 1.04966 1.05710 1.06283 1.07191 1.07656 1.08288 1.08660 1.09953 1.10485 1.11294 1.11663 1.12136 1.12971 1.13589 1.13965 1.14470 1.14662 1.15358 1.15918 1.16171 1.17049 1.17613 1.17672 1.18216 1.18392 1.18969 1.19057 1.19512 1.19604 1.20073 1.20731 1.21389 1.21989 1.22400 1.22654 1.22813 1.23621 1.24048 1.24696 1.25528 1.25895 1.26246 1.26918 1.27148 1.27725 1.28454 1.28778 1.29434 1.29619 1.30040 1.30303 1.30704 1.31380 1.31550 1.31825 1.32699 1.32979 1.33593 1.34229 1.34406 1.34805 1.34901 1.35186 1.36207 1.36336 1.36703 1.37534 1.38199 1.38497 1.38928 1.39256 1.39536 1.39827 1.40423 1.40700 1.41109 1.41638 1.41720 1.42506 1.43393 1.43863 1.44312 1.44457 1.44997 1.45667 1.45901 1.46437 1.46685 1.46928 1.47320 1.47472 1.48237 1.48898 1.48979 1.50065 1.50524 1.50899 1.51688 1.52543 1.53540 1.54230 1.54882 1.55350 1.55485 1.56535 1.57001 1.57571 1.58281 1.58897 1.59647 1.60037 1.60931 1.62043 1.62317 1.62658 1.63603 1.63948 1.64252 1.65182 1.66190 1.66262 1.66686 1.67656 1.67756 1.68550 1.68751 1.69962 1.70669 1.71096 1.72282 1.73023 1.73495 1.74047 1.74180 1.75094 1.75460 1.76492 1.77283 1.77830 1.79132 1.80199 1.80505 1.81409 1.82568 1.83305 1.83951 1.84167 1.85968 1.86027 1.87941 1.88275 1.89065 1.89958 1.90438 1.91168 1.92891 1.93361 1.93983 1.96233 1.96780 1.97646 1.98203 1.98830 2.00249 2.01101 2.02096 2.02535 2.03502 2.04012 2.04750 2.06072 2.06867 2.07252 2.07491 2.09210 2.09581 2.11153 2.11650 2.12480 2.13598 2.13923 2.14485 2.15822 2.16271 2.17073 2.18170 2.19214 2.20156 2.21286 2.22317 2.22879 2.23747 2.25384 2.27042 2.27440 2.27716 2.28894 2.29064 2.30487 2.31258 2.32483 2.33794 2.35048 2.36646 2.37237 2.38188 2.39299 2.39819 2.40287 2.42516 2.43317 2.44136 2.44973 2.46410 2.47924 2.49681 2.51777 2.52636 2.53727 2.54327 2.56447 2.57261 2.58333 2.61517 2.62092 2.63190 2.63666 2.65193 2.68129 2.69695 2.69997 2.73257 2.73631 2.75060 2.76297 2.78454 2.79010 2.79765 2.80261 2.80992 2.82049 2.82761 2.83349 2.83815 2.84815 2.85154 2.85955 2.86578 2.87152 2.88080 2.88376 2.88964 2.89693 2.89794 2.90583 2.92077 2.92814 2.94049 2.94532 2.94849 2.95293 2.95974 2.96374 2.97788 2.98341 2.98511 3.00204 3.00620 3.01340 3.02464 3.03111 3.04055 3.05261 3.05572 3.06014 3.06799 3.08818 3.09246 3.10033 3.10876 3.11999 3.12934 3.13332 3.14040 3.14116 3.15033 3.16147 3.16525 3.17133 3.17774 3.19109 3.20283 3.20868 3.22649 3.23283 3.24516 3.25373 3.25760 3.26408 3.27151 3.27621 3.27964 3.28774 3.29102 3.29813 3.31177 3.31605 3.32478 3.32631 3.34246 3.35230 3.35701 3.35931 3.36449 3.37694 3.38370 3.40015 3.40884 3.41659 3.43176 3.43263 3.43483 3.44916 3.45270 3.45882 3.46966 3.48176 3.48711 3.49126 3.49618 3.50047 3.51724 3.52156 3.52338 3.53968 3.54243 3.55068 3.56218 3.59086 3.60825 3.61234 3.61452 3.62430 3.63258 3.64446 3.65418 3.66378 3.67336 3.67648 3.69639 3.70135 3.70293 3.71230 3.71873 3.73419 3.73917 3.76162 3.76756 3.77136 3.79207 3.79834 3.81228 3.83698 3.85576 3.86282 3.87717 3.88596 3.90065 3.90996 3.92872 3.93083 3.93334 3.95250 3.95661 3.97940 3.98962 3.99141 3.99410 4.02366 4.03914 4.05039 4.06714 4.08997 4.09557 4.10443 4.10898 4.12642 4.13794 4.14471 4.15175 4.15513 4.16451 4.18120 4.18806 4.21628 4.21669 4.22998 4.24097 4.25097 4.27186 4.28808 4.30065 4.30359 4.31133 4.33361 4.33974 4.35355 4.35610 4.36429 4.37050 4.38150 4.39327 4.40194 4.40383 4.41462 4.42254 4.42934 4.44581 4.45479 4.45822 4.46592 4.47219 4.48588 4.49704 4.50160 4.51895 4.52832 4.54781 4.55933 4.56936 4.57685 4.57841 4.58365 4.59170 4.60896 4.62126 4.62336 4.62908 4.64494 4.65464 4.66225 4.66505 4.67695 4.68542 4.69364 4.69840 4.70424 4.71103 4.71222 4.73178 4.73628 4.75195 4.75474 4.76300 4.77281 4.77715 4.79064 4.80390 4.80597 4.80887 4.81528 4.83253 4.85893 4.86452 4.86716 4.88961 4.90869 4.91060 4.91782 4.96401 4.96712 4.99872 5.03103 5.04142 5.04600 5.09171 5.13896 5.16754 5.18406 5.20581 5.21526 5.28202 5.30440 5.31697 5.32286 5.35835 5.41000 5.41999 5.42747 5.43195 5.44406 5.47058 5.48498 5.49666 5.51310 5.53966 5.54756 5.60007 5.60704 5.60757 5.62958 5.66140 5.66443 5.68494 5.72398 5.73484 5.73926 5.79228 5.80267 5.83413 5.83667 5.86605 5.87517 5.91157 5.92814 5.93907 5.94940 5.95865 5.97396 5.99608 6.00484 6.00868 6.04508 6.06422 6.15963 6.17235 6.18166 6.24263 6.39388 6.39883 6.45287 6.46280 6.47598 6.47813 6.51387 6.52532 6.53135 6.54409 6.58321 6.58984 6.59427 6.60147 6.60789 6.61839 6.63494 6.64613 6.66383 6.66962 6.68397 6.72212 6.72974 6.73334 6.77486 6.82129 6.83155 6.84433 6.89422 6.90119 6.91370 7.03868 7.10016 7.10470 7.10959 7.14118 7.17326 7.18411 7.19225 7.21600 7.23553 7.24462 7.24770 7.25090 7.26841 7.30180 7.32100 7.32727 7.34090 7.35238 7.37283 7.37514 7.37986 7.38489 7.39802 7.40377 7.41560 7.42916 7.44941 7.45773 7.47204 7.48094 7.50192 7.50356 7.53251 7.54035 7.55690 7.57493 7.58256 7.59868 7.60559 7.63366 7.63923 7.65872 7.67799 7.70059 7.71379 7.77293 7.77833 7.80241 7.84825 7.86785 7.88823 7.89530 7.91326 7.94118 7.95714 7.97223 7.99422 8.01282 8.03008 8.06046 8.07856 8.09741 8.09856 8.10927 8.14555 8.21636 8.23040 8.24206 8.29405 8.31815 8.35737 8.37079 8.39134 8.41737 8.44118 8.45294 8.47590 8.49513 8.55149 8.57112 8.66001 8.71681 8.86092 8.98576 9.08983 9.12495 9.39695 10.37831 10.40622 10.51277 10.56857 10.66821 10.70303 11.02070 11.13172 11.28136 11.67163 14.44379 14.48263 14.49915 14.51928 14.53246 14.56610 14.57673 14.59200 14.60904 14.93351 14.95621 15.04676 15.08237 15.15903 15.18458 19.28527 19.29496 19.31009 19.34663 19.34903 19.35274 19.36683 19.37028 19.39593 19.44936 19.45432 19.45740 19.61482 19.83906 19.85441 24.02384 24.29212 24.40922 24.42552 24.43207 24.44983 24.54951 24.61898 24.94640 25.02133 25.07876 25.21368 25.36785 25.42218 25.56884 25.78995 36.27752 36.36862 50.27641 50.28769 50.30375 66.95710 67.02912 67.04685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.517303 -0.526265 -0.472764 -0.713689 -0.688231 -0.689140 -1.034095 -1.037798 0.429163 0.071557 -0.175781 -0.136816 0.687401 0.609129 0.104485 0.040107 0.400182 -0.439360 -0.301945 0.189617 -0.449062 -0.219508 0.684659 1.579688 0.151341 0.141710 0.217386 0.177258 0.153335 0.155588 0.178020 0.200446 0.173765 0.175014 0.157591 0.237121 0.157097 0.155785 0.174316 -0.00000 -1.4652 2.9377 0.1228 3.2851 -172.5395 -111.4860 -141.8983 -20.4523 1.7595 -2.7526 -30.5649 30.4886 0.0763 -20.4523 1.7595 -2.7526 13.5806 52.6495 0.7482 6.8502 58.1404 13.7549 28.6436 10.9816 7.5760 -9.5536 -11293.7438 -2475.6283 -504.7830 -508.6940 16.8659 -106.5366 -16.0017 -5.1677 3.7522 -1966.8651 -1788.6801 -520.3543 -34.5335 12.1419 8.6557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9243113 RMSD=1.341e-09 Dipole=0.9184907,0.8887604,0.1921236 Quadrupole=-8.9964431,7.1245103,1.8719329,25.1615501,4.5540396,5.5478424 PG=C01 [X(C16H15F3N2O3)] 0 -5.3493461378 1.7469039013 -1.4489602444 0 -4.1893281794 3.0845813244 -0.1852456275 0 -5.4177478996 1.5339541493 0.7110736944 0 2.9235055828 0.8491914641 -0.8955059393 0 2.5682521243 0.5793488971 1.4106466505 0 1.0444373286 -1.302237655 -0.2479177688 0 2.1865433627 -3.3120676848 -0.2460279474 0 4.5480997228 -3.3447160617 0.1070763873 0 3.3840246603 0.237819417 0.2994802939 0 2.0830042908 2.7354808894 0.390880141 0 2.9350549761 2.2925349043 -0.7913890364 0 2.5530791896 2.0071312603 1.6434047654 0 3.3617434749 -1.2545715121 0.1278682245 0 2.1820028328 -1.9877815336 -0.1261618541 0 4.5165051849 -2.0018374815 0.2320939457 0 -0.2059836058 -2.0044962867 -0.4079095442 0 -1.3114311037 -0.9814298251 -0.4086823927 0 -2.5141291044 -1.285608772 -1.054128469 0 -1.1778124068 0.245393192 0.2481963006 0 -3.4247311211 0.8407019463 -0.3865762343 0 -3.5726798957 -0.3841628072 -1.040070039 0 -2.2293751701 1.1566897801 0.2588390046 0 3.3732128991 -3.9205953348 -0.1221145019 0 -4.5777933714 1.7948503085 -0.3342357003 0 4.4109408457 0.5802562003 0.4974905791 0 2.1731355993 3.8162252814 0.5319016596 0 1.0329255708 2.498170635 0.1982974749 0 3.9728827207 2.6307091274 -0.6730237107 0 2.5495226189 2.6633486663 -1.7406845236 0 1.883525946 2.1640282224 2.4886940943 0 3.5635283341 2.3305645628 1.9260570225 0 -0.3316535783 -2.7048969672 0.4223985663 0 -0.1958320299 -2.5714704398 -1.3402610889 0 5.4623587754 -1.5074227271 0.4278676504 0 -2.6223472987 -2.2302221419 -1.5754882486 0 -0.2494413799 0.4969286868 0.7438234333 0 -4.4994725998 -0.6269240657 -1.5449391159 0 -2.1145064803 2.1078092739 0.7635156506 0 3.3654741208 -5.0003603112 -0.2216578473