Gaussian 16 GINC-GASCONES APULGAR Optimization azoxystrobin_Z CONF82 water EM64L-G16RevC.01 28-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H17N3O5)] C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 386.2524999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8237,1.3961,-1.5815;-2.7359,.6038,-1.148;.8212,-1.6718,1.5827;1.0216,-2.5541,-.9129;2.4897,-.4117,2.3555;.7975,1.7165,.4505;-1.5146,1.2777,.6824;-2.1502,-2.5457,.2178;3.4102,.1701,-.2381;3.0708,1.2944,-.9916;2.4031,-.8814,.0413;4.7099,.0948,.2553;3.9807,2.3029,-1.2552;5.6362,1.0944,-.002;5.2713,2.1989,-.7588;.7192,1.3694,-.8239;1.9323,-.9646,1.4299;1.9439,-1.6132,-.9942;-.4623,.9935,-1.4381;-1.5618,.9716,-.6011;-3.8396,.4383,-.3469;-4.0008,-.7586,.3493;-4.8135,1.4138,-.3042;-5.1562,-.9763,1.0973;-5.963,1.188,.4411;-6.1347,.0014,1.1411;-.3257,1.6358,1.1399;.2713,-1.7536,2.8982;.6012,-3.1262,-2.1517;-2.9803,-1.7478,.279;5.0011,-.7702,.837;3.6797,3.1581,-1.8464;6.643,1.008,.384;5.9876,2.9833,-.9634;2.3673,-1.4379,-1.9822;-.5148,.7124,-2.4804;-4.6788,2.3357,-.854;-5.2781,-1.9066,1.6347;-6.7299,1.95,.4744;-7.0338,-.1647,1.7176;-.2724,1.9043,2.1874;-.0064,-.7698,3.2769;-.6211,-2.366,2.8087;.9629,-2.2282,3.5942;.1141,-2.3778,-2.7776;-.1107,-3.9101,-1.9103;1.4444,-3.5608,-2.6902; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3604817/Gau-3019.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3604817/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/water/C #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 azoxystrobin_Z CONF82 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 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.3834 1.3396 1.3464 1.3739 1.3259 1.4281 1.3201 1.4278 1.2137 1.3231 1.3204 1.3203 1.3232 1.153 1.3954 1.4825 1.3922 1.3837 1.4685 1.3487 1.3869 1.0823 1.3867 1.0824 1.3878 1.0817 1.0817 1.3836 1.089 1.382 1.0808 1.3941 1.379 1.3935 1.4229 1.3885 1.0818 1.3839 1.0813 1.3884 1.0816 1.0809 1.0827 1.0902 1.086 1.0899 1.0905 1.0861 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.0382 119.7722 117.3452 115.9626 115.8794 115.5294 120.5348 117.5152 121.9372 120.5825 117.2591 122.0215 115.8634 118.1264 125.8799 121.2502 119.0049 119.7379 119.2875 119.8038 120.9084 119.9497 119.8597 120.19 119.9737 119.6132 120.4129 119.3878 117.2816 123.3221 122.6786 114.0738 123.2274 125.2628 116.2505 118.4799 114.5083 122.6977 122.771 119.304 116.8755 123.8186 119.1748 120.0129 120.6831 119.8693 119.2944 120.8354 119.0924 119.946 120.9596 119.5317 119.6486 120.8197 120.7978 119.2717 119.9304 120.0253 119.7687 120.2052 126.897 116.6214 116.4755 111.4899 105.8296 111.647 109.1545 109.4372 109.1808 110.7652 106.8152 111.1241 109.2741 109.5993 109.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 8 8 30 30 22 22 1 1 -1 -2 179.7087 estimate D2E/DX2|estimate D2E/DX2 179.8685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 59.7272 -124.4411 23.7423 -157.2821 -5.6775 173.8414 -81.6853 102.4173 0.8575 -177.5555 61.3655 179.9306 -61.388 174.8442 -6.1212 -64.0652 177.0287 58.0131 -178.5205 2.569 -1.7283 179.2007 -179.6352 0.8813 0.0547 179.1269 -5.2837 179.087 175.9933 0.3641 -109.338 66.758 69.3274 -114.5766 -0.5391 -179.5713 -179.243 1.7248 -175.7375 4.052 0.0299 179.8194 164.404 -13.9991 -11.346 170.2508 -177.8852 3.0998 -2.2218 178.7633 0.3233 -179.3691 179.3485 -0.3439 -0.2611 179.8692 179.9518 0.0821 0.0886 179.9573 179.7799 -0.3514 179.327 1.0252 -1.7411 179.957 -179.5862 -0.0911 -1.2857 178.2093 -175.8617 3.8027 0.0074 179.6718 175.695 -3.7886 -0.1396 -179.6233 0.0053 179.9098 -179.6538 0.2507 0.2624 -179.832 179.7406 -0.3537 0.1156 179.8113 -179.7878 -0.0921 -0.2521 -179.9464 179.8428 0.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 792 A 762 A 1216 792 2913.8614132237 47 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= 762 RedAO= T EigKep= 1.14D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.34D-07 NBFU= 759 Berny optimization. local minimum Step number 22 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00595 0.01136 0.01326 0.01375 0.01710 0.01758 0.01882 0.02023 0.02180 0.02202 0.02222 0.02229 0.02239 0.02246 0.02252 0.02256 0.02257 0.02264 0.02271 0.02275 0.02279 0.02286 0.02294 0.02314 0.02327 0.02524 0.02651 0.02692 0.02728 0.02734 0.02825 0.02935 0.03654 0.04742 0.05178 0.06822 0.07974 0.08946 0.10199 0.10261 0.10318 0.10713 0.10753 0.15114 0.15681 0.15874 0.15957 0.15980 0.15991 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16023 0.16034 0.16061 0.16111 0.16981 0.21995 0.22000 0.22539 0.22620 0.22680 0.22999 0.23583 0.23994 0.24189 0.24536 0.24856 0.24878 0.24966 0.24994 0.25128 0.25222 0.25501 0.26299 0.26773 0.28742 0.29450 0.33870 0.34733 0.34760 0.34805 0.34813 0.34916 0.35208 0.35250 0.35677 0.35709 0.35713 0.35777 0.35790 0.35798 0.35816 0.35853 0.35895 0.35911 0.36932 0.38417 0.39164 0.40735 0.41352 0.42408 0.43192 0.43313 0.44374 0.45256 0.46328 0.46974 0.47242 0.47496 0.47636 0.47840 0.47906 0.48595 0.49193 0.49805 0.50630 0.53554 0.55498 0.57104 0.57582 0.57936 0.58330 0.59106 0.61169 0.61598 0.63090 0.97902 1.20947 1.33236 -9.11933715e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.65503 2.57685 2.57945 2.63750 2.53791 2.73323 2.51832 2.73562 2.31579 2.52181 2.51656 2.51411 2.52187 2.18629 2.65197 2.82006 2.64327 2.62318 2.78240 2.56030 2.63353 2.04770 2.63331 2.04682 2.63589 2.04792 2.04794 2.61935 2.05612 2.62221 2.04125 2.64799 2.61609 2.65265 2.69269 2.63428 2.04585 2.62519 2.04593 2.63859 2.04731 2.04639 2.04826 2.06127 2.05483 2.06135 2.06333 2.05501 2.06382 2.07201 2.07778 2.03630 2.01924 2.01689 2.01411 2.10146 2.04871 2.13282 2.10382 2.04459 2.13240 2.03301 2.05169 2.19421 2.11618 2.07065 2.09629 2.08128 2.08039 2.12150 2.09428 2.09112 2.09778 2.09326 2.08872 2.10119 2.07660 2.05056 2.15598 2.13292 1.99028 2.15924 2.19039 2.01972 2.07308 2.00253 2.13854 2.13986 2.08547 2.03657 2.16096 2.07233 2.09596 2.11260 2.08317 2.09748 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0.00001 0.00001 0.00007 0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00004 -0.00004 -0.00002 -0.00006 -0.00002 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00005 -0.00014 -0.00001 -0.00017 -0.00004 -0.00001 -0.00000 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 2.65502 2.57685 2.57945 2.63748 2.53793 2.73321 2.51830 2.73560 2.31580 2.52182 2.51657 2.51411 2.52187 2.18629 2.65198 2.82007 2.64327 2.62319 2.78238 2.56032 2.63353 2.04770 2.63331 2.04682 2.63589 2.04792 2.04794 2.61935 2.05613 2.62221 2.04125 2.64799 2.61609 2.65264 2.69269 2.63429 2.04585 2.62520 2.04593 2.63859 2.04731 2.04639 2.04826 2.06127 2.05483 2.06135 2.06333 2.05500 2.06382 2.07204 2.07778 2.03626 2.01924 2.01690 2.01410 2.10147 2.04871 2.13280 2.10385 2.04457 2.13239 2.03298 2.05167 2.19426 2.11618 2.07065 2.09629 2.08128 2.08039 2.12149 2.09427 2.09112 2.09778 2.09326 2.08871 2.10120 2.07660 2.05056 2.15598 2.13287 1.99033 2.15924 2.19042 2.01970 2.07306 2.00253 2.13854 2.13986 2.08546 2.03657 2.16096 2.07232 2.09597 2.11260 2.08318 2.09746 2.10250 2.07959 2.08087 2.12271 2.08906 2.08235 2.11176 2.10466 2.08391 2.09462 2.09720 2.08846 2.09751 2.21503 2.03527 2.03287 1.92262 1.83483 1.92713 1.92729 1.92112 1.92937 1.91626 1.84870 1.92431 1.92102 1.92995 1.92203 3.15797 3.13612 1.00732 -2.20661 0.56775 -2.58404 -0.06268 3.05897 -1.65417 1.55945 0.04239 -3.05914 1.01077 3.08718 -1.11480 3.04996 -0.09486 -1.12735 3.08225 1.00321 -3.10919 0.04325 -0.01913 3.12852 3.11578 -0.00437 0.00036 3.13590 -0.07157 -3.13711 3.09112 0.02558 -1.89534 1.15283 1.22411 -2.01091 -0.02004 3.13314 -3.14013 0.01305 -3.08157 0.06680 -0.01358 3.13479 2.79316 -0.30768 -0.24638 2.93597 -3.09317 0.05173 -0.05462 3.09029 0.00294 -3.13292 3.13277 -0.00309 -0.00459 -3.14005 3.13006 -0.00540 0.00979 -3.13797 -3.13756 -0.00214 3.10587 0.03472 -0.04643 -3.11758 -3.09494 0.02576 -0.02386 3.09685 -3.08164 0.04963 -0.01279 3.11848 3.08062 -0.06643 0.01275 -3.13430 0.00383 3.14107 -3.12740 0.00984 -0.00386 3.13844 -3.13986 0.00244 0.00486 3.14094 -3.13231 0.00378 -0.00491 -3.14097 3.13597 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000609 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.206479e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.405 1.3636 1.365 1.3957 1.343 1.4464 1.3326 1.4476 1.2255 1.3345 1.3317 1.3304 1.3345 1.1569 1.4034 1.4923 1.3988 1.3881 1.4724 1.3549 1.3936 1.0836 1.3935 1.0831 1.3949 1.0837 1.0837 1.3861 1.0881 1.3876 1.0802 1.4013 1.3844 1.4037 1.4249 1.394 1.0826 1.3892 1.0827 1.3963 1.0834 1.0829 1.0839 1.0908 1.0874 1.0908 1.0919 1.0875 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.7176 119.048 116.6715 115.6937 115.5595 115.3999 120.4047 117.3823 122.2015 120.5401 117.1467 122.1776 116.4828 117.5532 125.7192 121.2483 118.6396 120.1087 119.2483 119.1973 121.5532 119.9932 119.8123 120.1937 119.9348 119.6747 120.3895 118.9803 117.4883 123.5286 122.2073 114.0345 123.7156 125.4999 115.7214 118.7785 114.7364 122.5293 122.6052 119.4885 116.6871 123.8136 118.7356 120.0895 121.0431 119.357 120.1767 120.4637 119.1519 119.2247 121.6227 119.6945 119.31 120.995 120.588 119.3993 120.0127 120.161 119.6595 120.1787 126.9119 116.6123 116.475 110.1576 105.1276 110.4167 110.4258 110.0723 110.545 109.7937 105.9226 110.2548 110.0662 110.5784 110.1242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 30 22 1 -1 180.939 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 57.7156 -126.4281 32.5312 -148.0566 -3.5842 175.2666 -94.7881 89.3408 2.4285 -175.2775 57.9192 176.8889 -63.8666 174.7558 -5.4266 -64.5875 176.6048 57.4848 -178.146 2.4795 -1.0973 179.2558 178.5134 -0.2507 0.0212 179.6685 -4.1008 -179.744 177.1083 1.465 -108.5957 66.0483 70.1356 -115.2205 -1.148 179.5165 -179.9156 0.7488 -176.5613 3.8273 -0.7779 179.6107 160.0355 -17.6309 -14.114 168.2195 -177.2226 2.9648 -3.1292 177.0582 0.1682 -179.5035 179.494 -0.1777 -0.2627 -179.9119 179.3392 -0.31 0.5609 -179.7924 -179.7687 -0.122 177.9555 1.99 -2.6613 -178.6268 -177.3193 1.4767 -1.3572 177.4388 -176.5641 2.8436 -0.734 178.6738 176.5055 -3.8071 0.7313 -179.5812 0.2203 179.9705 -179.1857 0.5644 -0.2211 179.8194 -179.9008 0.1397 0.2785 179.9625 -179.4673 0.2167 -0.2822 -179.9646 179.6771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0556526888 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 0 0 0 0 0 0 0 0 386.2524999999997 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0.3326109 0.1048921 0.0973230 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= 785 785 785 785 785 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.15D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.80D-07 NBFU= 759 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= 785 785 785 785 785 MxSgAt= 47 MxSgA2= 47. 1 -2.47815200e+00 -9.48666551e-01 1.83557128e+00 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000215920 0.001762253 -0.014834147 -0.001468699 -0.000831913 -0.014585993 -0.008811074 -0.007215473 -0.003824806 -0.005698355 -0.004934530 0.005621487 0.007815619 0.007812508 0.016216886 0.008903586 0.004598303 0.005840380 -0.008889279 0.000022187 0.007841763 0.005795592 -0.006455512 -0.000435088 0.000550784 -0.001981940 -0.000409788 0.008018399 0.001055595 0.003030037 0.000937389 -0.000348854 0.002719445 0.002634490 -0.003547815 0.002260040 -0.000241216 0.003848040 -0.003184975 0.004565791 -0.000488974 0.002022128 0.003230332 0.003856992 -0.000942329 -0.008422323 -0.001457493 -0.003009375 0.003069760 -0.000961588 -0.013104270 0.006964412 0.004890265 -0.003851783 0.000118393 -0.000322000 -0.004321871 0.006701096 0.000148655 -0.004507454 -0.007013277 0.000900598 0.004342671 0.004117212 -0.005695054 -0.000409618 -0.000604142 0.004245097 -0.003030383 -0.002553210 -0.003846037 0.003940099 -0.003555280 0.004175182 0.000384715 -0.003801547 -0.001296607 0.002557034 0.000730254 0.003330340 0.010684874 -0.006136764 -0.001861850 0.009865403 -0.003877065 -0.005248196 -0.009428161 -0.005187668 0.003730934 0.000895944 -0.000595692 -0.000886442 0.000841983 -0.001393701 0.000050805 -0.000388776 0.001381550 -0.000155370 0.000601489 0.001068751 0.001079451 -0.000276862 -0.001261770 -0.000101568 -0.000172401 0.000095723 -0.000244478 0.000588075 0.001400388 0.000150733 -0.000589099 0.000287080 -0.001016007 0.000338524 -0.000963496 0.000975846 -0.000004440 -0.001178956 -0.000261363 0.000863546 0.000213945 -0.000013204 0.001395501 0.001078952 0.002164039 -0.001373067 -0.001171548 -0.000853672 -0.001557412 0.002507841 0.000012074 -0.000667453 -0.000553194 0.002135546 0.000282672 -0.000856331 -0.000700947 0.001522621 0.002263170 -0.000218556 0.000252235 0.016216886 0.004421989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.35689323370 -1389.35689700474 -0.000003771048 -1389.35689695600 0.000000048747 -1389.35689706347 -0.000000107470 -1389.35689706579 -0.000000002317 -1389.35689706648 -0.000000000693 -1389.35689706629 0.000000000189 -1389.35689706627 0.000000000022 -1389.35689706637 -0.000000000101 -1389.35689706645 -0.000000000082 -1389.35689707 10 1.383750680270e+03 -9.072382075485e+03 3.385143887434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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) PT153338.300S 2022-04-29T00:30:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.017676 0.035536 -0.002393 -0.047419 -0.339056 -0.014588 0.043061 -0.210552 1.056110 -0.310588 0.629084 -0.238480 -0.212151 -0.255038 -0.186943 -0.571170 -0.806994 -0.393574 0.269684 -0.747934 -0.802365 1.850033 0.103144 0.149475 -0.141264 -0.157146 0.021680 -0.233243 -0.280515 -1.270911 0.162038 0.165273 0.164446 0.169375 0.199845 0.190720 0.177511 0.178440 0.181895 0.178059 0.185547 0.182994 0.186812 0.181371 0.183856 0.182952 0.175713 -0.00000 -19.19451 -19.18422 -19.17671 -19.17274 -19.11735 -14.33014 -14.32867 -14.32863 -10.31294 -10.29971 -10.29593 -10.26662 -10.25773 -10.25511 -10.24782 -10.23119 -10.22930 -10.21977 -10.21607 -10.20341 -10.19943 -10.19705 -10.19410 -10.19406 -10.19113 -10.19057 -10.18226 -10.18205 -10.18162 -10.17784 -1.12002 -1.11433 -1.10882 -1.09002 -1.02380 -1.00162 -0.93095 -0.90775 -0.88583 -0.87425 -0.82251 -0.81685 -0.79306 -0.77567 -0.75812 -0.75303 -0.73365 -0.70200 -0.68699 -0.68467 -0.66129 -0.64372 -0.62962 -0.62173 -0.60910 -0.58804 -0.57489 -0.55753 -0.55330 -0.53617 -0.52559 -0.51280 -0.51252 -0.50428 -0.49744 -0.49076 -0.48410 -0.48264 -0.48138 -0.47511 -0.47061 -0.45855 -0.45367 -0.45166 -0.44389 -0.43553 -0.42400 -0.42248 -0.41370 -0.41275 -0.40618 -0.40295 -0.39611 -0.38791 -0.38650 -0.37435 -0.37249 -0.37005 -0.36801 -0.36313 -0.36092 -0.35413 -0.35259 -0.34160 -0.32714 -0.31581 -0.30337 -0.29731 -0.29395 -0.27924 -0.27705 -0.27142 -0.27019 -0.25367 -0.24135 -0.06578 -0.05690 -0.04198 -0.03529 -0.03076 -0.02299 -0.01431 0.00337 0.01080 0.01197 0.01734 0.01890 0.02396 0.02877 0.03236 0.03347 0.03861 0.04059 0.04362 0.04612 0.05019 0.05347 0.05444 0.05630 0.06200 0.06345 0.06630 0.06965 0.07016 0.07208 0.07674 0.08242 0.08461 0.08806 0.09262 0.09500 0.09645 0.09977 0.10671 0.11058 0.11136 0.11196 0.11597 0.12105 0.12335 0.12478 0.12646 0.12891 0.13079 0.13273 0.13473 0.13864 0.14042 0.14469 0.14806 0.14840 0.15111 0.15491 0.15705 0.15796 0.16018 0.16326 0.16831 0.16964 0.17357 0.17525 0.17662 0.17851 0.18199 0.18408 0.18466 0.18900 0.19046 0.19305 0.19440 0.19878 0.20052 0.20180 0.20419 0.20552 0.20671 0.20747 0.21142 0.21340 0.21471 0.21706 0.21809 0.21983 0.22316 0.22413 0.22711 0.22899 0.23199 0.23558 0.23800 0.24058 0.24369 0.24505 0.24710 0.24933 0.24986 0.25427 0.25605 0.25841 0.25971 0.26261 0.26507 0.26778 0.27004 0.27408 0.27514 0.27673 0.27926 0.28101 0.28382 0.28620 0.28763 0.28862 0.29335 0.29680 0.29874 0.30139 0.30448 0.30716 0.31214 0.31513 0.31811 0.31967 0.32042 0.32533 0.33055 0.33123 0.33373 0.33578 0.33756 0.34275 0.34462 0.34651 0.34924 0.35205 0.35493 0.35952 0.36373 0.36668 0.36850 0.37013 0.37357 0.37593 0.38153 0.38598 0.39047 0.39277 0.39775 0.39996 0.40962 0.41617 0.41912 0.42254 0.42420 0.43281 0.43840 0.44178 0.45078 0.45646 0.46012 0.46226 0.47070 0.47536 0.48574 0.48673 0.48912 0.49850 0.50365 0.51062 0.51888 0.52418 0.52561 0.53782 0.53974 0.54320 0.54880 0.55085 0.55607 0.55858 0.56036 0.56326 0.56797 0.57231 0.58286 0.58359 0.59117 0.59579 0.59974 0.60254 0.61098 0.61645 0.62291 0.63182 0.63323 0.64050 0.64192 0.64915 0.65206 0.65648 0.66086 0.67011 0.67767 0.68002 0.68294 0.68430 0.68684 0.69071 0.69167 0.69495 0.70181 0.70674 0.70903 0.71227 0.71375 0.71843 0.72179 0.72233 0.72332 0.72903 0.73546 0.73940 0.74352 0.75009 0.75425 0.75542 0.76308 0.76730 0.77273 0.78165 0.78356 0.78741 0.78913 0.79228 0.79637 0.80656 0.81091 0.81785 0.82248 0.82652 0.83248 0.83651 0.84079 0.84161 0.84518 0.85392 0.85541 0.86416 0.86743 0.87388 0.87728 0.89037 0.90084 0.90644 0.91742 0.92524 0.92573 0.92907 0.93793 0.94458 0.95160 0.95341 0.96236 0.96847 0.97266 0.98188 0.98706 0.99502 1.00117 1.00992 1.01127 1.01571 1.01732 1.02398 1.03967 1.04427 1.04622 1.05339 1.05444 1.06044 1.06229 1.07052 1.08077 1.08592 1.08748 1.08939 1.09357 1.10617 1.10992 1.11245 1.11767 1.12006 1.13442 1.13741 1.14371 1.14752 1.15654 1.17005 1.17321 1.18122 1.18927 1.19540 1.19965 1.21214 1.22087 1.23840 1.23975 1.25421 1.26318 1.27105 1.28097 1.29291 1.29739 1.31535 1.32474 1.32828 1.33721 1.34222 1.35182 1.37298 1.37880 1.38226 1.39312 1.40291 1.41179 1.41980 1.42635 1.43469 1.45101 1.45763 1.46420 1.47179 1.47603 1.48094 1.48863 1.50055 1.50328 1.50885 1.51193 1.51482 1.52380 1.53567 1.54175 1.54637 1.55099 1.55844 1.56454 1.57247 1.57398 1.57940 1.58779 1.59158 1.59238 1.60228 1.60865 1.61198 1.62391 1.64023 1.64263 1.65038 1.65316 1.66760 1.66972 1.67437 1.67987 1.68686 1.69613 1.71253 1.71579 1.72154 1.72648 1.73753 1.74117 1.74541 1.75412 1.75708 1.75937 1.76294 1.76707 1.77779 1.78030 1.78552 1.78947 1.80356 1.81375 1.81943 1.83171 1.83927 1.84296 1.85798 1.86505 1.86610 1.87494 1.88641 1.89590 1.90007 1.90814 1.91456 1.92225 1.93174 1.93691 1.94196 1.94316 1.94892 1.95837 1.96377 1.97034 1.97673 1.98305 1.99079 1.99748 2.00562 2.01550 2.03030 2.03423 2.03837 2.04663 2.05081 2.06053 2.06988 2.07297 2.07706 2.09728 2.10358 2.10846 2.11965 2.12710 2.14829 2.15887 2.16300 2.16725 2.17987 2.18386 2.20594 2.22385 2.23078 2.24562 2.25260 2.25702 2.26319 2.29752 2.31906 2.32379 2.33810 2.33849 2.35079 2.35372 2.39504 2.40133 2.41041 2.41947 2.42489 2.43035 2.43912 2.44900 2.46780 2.47262 2.49129 2.49914 2.52569 2.52881 2.53224 2.55974 2.57576 2.57630 2.58066 2.59069 2.60774 2.62435 2.62929 2.63651 2.65439 2.66884 2.67358 2.67794 2.69062 2.69559 2.70375 2.70776 2.71402 2.72541 2.72851 2.73670 2.73890 2.73961 2.74516 2.75606 2.76315 2.77324 2.78677 2.79002 2.79529 2.80303 2.80478 2.81548 2.81965 2.82354 2.82777 2.83170 2.83477 2.84290 2.84988 2.85585 2.86107 2.87094 2.88517 2.88644 2.90282 2.90634 2.91329 2.91627 2.92313 2.94034 2.96121 2.97212 2.98710 2.99413 2.99941 3.00460 3.02145 3.03831 3.04406 3.05563 3.06480 3.07380 3.09380 3.09804 3.10366 3.10495 3.12186 3.12406 3.13558 3.14768 3.14946 3.15765 3.17699 3.18758 3.19425 3.21945 3.24383 3.24693 3.25493 3.26331 3.27091 3.28835 3.33619 3.33940 3.34464 3.35559 3.35948 3.36652 3.38385 3.40024 3.41079 3.42298 3.43658 3.48786 3.52938 3.54823 3.55417 3.57514 3.59293 3.60012 3.60305 3.61145 3.65622 3.67534 3.72817 3.75009 3.75800 3.80057 3.80350 3.82082 3.84924 3.86754 3.88748 3.89958 3.98980 3.99806 4.01686 4.02232 4.02633 4.03262 4.03662 4.06130 4.08391 4.09049 4.11272 4.12426 4.14499 4.16391 4.17547 4.17824 4.19684 4.24085 4.29104 4.34265 4.40335 4.47080 4.59902 4.64964 4.82477 4.84253 4.91177 5.08922 5.11927 5.12714 5.15669 5.20483 5.26036 5.26659 5.38514 5.44445 5.45811 5.48466 5.64440 5.79730 5.85244 5.90446 5.96878 23.55548 23.58936 23.74990 23.80145 23.87261 23.92246 23.93107 23.93518 23.94298 23.94478 23.95689 23.96867 23.97865 24.03339 24.04425 24.08181 24.09107 24.11722 24.17261 24.17464 24.20519 24.46565 35.63945 35.68749 35.89311 49.92761 49.95221 49.97004 49.98954 50.04587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.021105 0.042083 0.012147 -0.053694 -0.342658 -0.023371 0.058465 -0.255244 1.001590 -0.333329 0.913547 -0.176560 -0.316995 -0.266616 -0.186514 -0.382726 -0.875765 -0.592786 -0.039512 -0.532904 -0.910748 1.788592 0.146383 0.137423 -0.180560 -0.211910 0.052880 -0.266129 -0.268142 -1.026757 0.165659 0.168437 0.167143 0.172161 0.204815 0.202404 0.182260 0.180870 0.184045 0.180587 0.188662 0.184946 0.193611 0.184443 0.187525 0.184574 0.178777 -0.00000 -2.32696234e+00 -9.57418567e-01 1.82884765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9145 -2.4335 4.6485 7.9065 -126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278 27.6255 -15.3973 -12.2282 10.6842 20.9369 2.0278 -162.3544 -28.5647 51.2144 1.0767 -56.6121 -41.6748 -22.6429 36.1382 13.2700 17.8896 -9018.3149 -2602.3748 -1603.4542 75.6115 267.9412 146.6941 -15.2346 117.8879 89.8861 -2082.4547 -2301.3470 -621.0785 -60.6609 65.4534 8.6234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GASCONES APULGAR Optimization azoxystrobin_Z CONF82 water EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 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Optimization azoxystrobin_Z CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/water/CONF82/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.405 1.3636 1.365 1.3957 1.343 1.4464 1.3326 1.4476 1.2255 1.3345 1.3317 1.3304 1.3345 1.1569 1.4034 1.4923 1.3988 1.3881 1.4724 1.3549 1.3936 1.0836 1.3935 1.0831 1.3949 1.0837 1.0837 1.3861 1.0881 1.3876 1.0802 1.4013 1.3844 1.4037 1.4249 1.394 1.0826 1.3892 1.0827 1.3963 1.0834 1.0829 1.0839 1.0908 1.0874 1.0908 1.0919 1.0875 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.7176 119.048 116.6715 115.6937 115.5595 115.3999 120.4047 117.3823 122.2015 120.5401 117.1467 122.1776 116.4828 117.5532 125.7192 121.2483 118.6396 120.1087 119.2483 119.1973 121.5532 119.9932 119.8123 120.1937 119.9348 119.6747 120.3895 118.9803 117.4883 123.5286 122.2073 114.0345 123.7156 125.4999 115.7214 118.7785 114.7364 122.5293 122.6052 119.4885 116.6871 123.8136 118.7356 120.0895 121.0431 119.357 120.1767 120.4637 119.1519 119.2247 121.6227 119.6945 119.31 120.995 120.588 119.3993 120.0127 120.161 119.6595 120.1787 126.9119 116.6123 116.475 110.1576 105.1276 110.4167 110.4258 110.0723 110.545 109.7937 105.9226 110.2548 110.0662 110.5784 110.1242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 30 30 22 22 1 1 -1 -2 180.939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6871 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 57.7156 -126.4281 32.5312 -148.0566 -3.5842 175.2666 -94.7881 89.3408 2.4285 -175.2775 57.9192 176.8889 -63.8666 174.7558 -5.4266 -64.5875 176.6048 57.4848 -178.146 2.4795 -1.0973 179.2558 178.5134 -0.2507 0.0212 179.6685 -4.1008 -179.744 177.1083 1.465 -108.5957 66.0483 70.1356 -115.2205 -1.148 179.5165 -179.9156 0.7488 -176.5613 3.8273 -0.7779 179.6107 160.0355 -17.6309 -14.114 168.2195 -177.2226 2.9648 -3.1292 177.0582 0.1682 -179.5035 179.494 -0.1777 -0.2627 -179.9119 179.3392 -0.31 0.5609 -179.7924 -179.7687 -0.122 177.9555 1.99 -2.6613 -178.6268 -177.3193 1.4767 -1.3572 177.4388 -176.5641 2.8436 -0.734 178.6738 176.5055 -3.8071 0.7313 -179.5812 0.2203 179.9705 -179.1857 0.5644 -0.2211 179.8194 -179.9008 0.1397 0.2785 179.9625 -179.4673 0.2167 -0.2822 -179.9646 179.6771 -0.0053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00259 0.00365 0.00444 0.00626 0.00828 0.00956 0.01104 0.01468 0.01652 0.01724 0.01743 0.01755 0.01786 0.01871 0.01931 0.02089 0.02107 0.02186 0.02221 0.02352 0.02382 0.02436 0.02481 0.02528 0.02598 0.02786 0.02799 0.02905 0.02918 0.02932 0.02945 0.03142 0.04394 0.04601 0.05421 0.06163 0.07244 0.07824 0.08172 0.08320 0.08329 0.08389 0.09486 0.10088 0.10619 0.10651 0.11006 0.11166 0.11255 0.12083 0.12139 0.12160 0.12233 0.12320 0.12562 0.13594 0.14033 0.15309 0.17412 0.17488 0.17830 0.18240 0.18383 0.18467 0.18544 0.18622 0.18731 0.18959 0.19262 0.19298 0.19346 0.19620 0.19954 0.20298 0.21883 0.22139 0.22653 0.23163 0.23676 0.23927 0.24387 0.25458 0.25876 0.27840 0.30241 0.31413 0.32675 0.33219 0.33462 0.33605 0.33811 0.33853 0.34012 0.34484 0.34536 0.35012 0.35258 0.35622 0.35739 0.35758 0.35880 0.35927 0.35935 0.36011 0.36048 0.36078 0.36242 0.36334 0.36858 0.37693 0.39920 0.40125 0.40882 0.42245 0.42617 0.42690 0.44188 0.45131 0.45387 0.46031 0.46435 0.46665 0.47455 0.49807 0.50619 0.50829 0.51037 0.52674 0.54278 0.58615 0.59779 0.64291 0.75879 1.16698 1.22277 Angle between quadratic step and forces= 77.13 degrees. 1 2 0.00029590 0.00000013 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.65503 2.57685 2.57945 2.63750 2.53791 2.73323 2.51832 2.73562 2.31579 2.52181 2.51656 2.51411 2.52187 2.18629 2.65197 2.82006 2.64327 2.62318 2.78240 2.56030 2.63353 2.04770 2.63331 2.04682 2.63589 2.04792 2.04794 2.61935 2.05612 2.62221 2.04125 2.64799 2.61609 2.65265 2.69269 2.63428 2.04585 2.62519 2.04593 2.63859 2.04731 2.04639 2.04826 2.06127 2.05483 2.06135 2.06333 2.05501 2.06382 2.07201 2.07778 2.03630 2.01924 2.01689 2.01411 2.10146 2.04871 2.13282 2.10382 2.04459 2.13240 2.03301 2.05169 2.19421 2.11618 2.07065 2.09629 2.08128 2.08039 2.12150 2.09428 2.09112 2.09778 2.09326 2.08872 2.10119 2.07660 2.05056 2.15598 2.13292 1.99028 2.15924 2.19039 2.01972 2.07308 2.00253 2.13854 2.13986 2.08547 2.03657 2.16096 2.07233 2.09596 2.11260 2.08317 2.09748 2.10249 2.07959 2.08086 2.12272 2.08906 2.08235 2.11176 2.10466 2.08391 2.09462 2.09720 2.08845 2.09751 2.21503 2.03527 2.03287 1.92261 1.83482 1.92713 1.92729 1.92112 1.92937 1.91626 1.84870 1.92431 1.92102 1.92996 1.92203 3.15798 3.13613 1.00733 -2.20659 0.56778 -2.58407 -0.06256 3.05898 -1.65437 1.55929 0.04239 -3.05917 1.01088 3.08729 -1.11468 3.05006 -0.09471 -1.12726 3.08233 1.00330 -3.10923 0.04328 -0.01915 3.12860 3.11565 -0.00438 0.00037 3.13581 -0.07157 -3.13713 3.09112 0.02557 -1.89535 1.15276 1.22410 -2.01098 -0.02004 3.13315 -3.14012 0.01307 -3.08158 0.06680 -0.01358 3.13480 2.79315 -0.30772 -0.24634 2.93598 -3.09312 0.05175 -0.05462 3.09025 0.00293 -3.13293 3.13276 -0.00310 -0.00458 -3.14006 3.13006 -0.00541 0.00979 -3.13797 -3.13755 -0.00213 3.10591 0.03473 -0.04645 -3.11763 -3.09481 0.02577 -0.02369 3.09689 -3.08163 0.04963 -0.01281 3.11845 3.08060 -0.06645 0.01276 -3.13428 0.00385 3.14108 -3.12738 0.00985 -0.00386 3.13844 -3.13986 0.00244 0.00486 3.14094 -3.13230 0.00378 -0.00493 -3.14097 3.13596 -0.00009 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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0.56785 -2.58400 -0.06270 3.05894 -1.65419 1.55945 0.04249 -3.05905 1.01040 3.08683 -1.11517 3.04958 -0.09526 -1.12789 3.08171 1.00266 -3.10921 0.04330 -0.01917 3.12849 3.11580 -0.00433 0.00035 3.13589 -0.07154 -3.13707 3.09112 0.02559 -1.89532 1.15288 1.22415 -2.01083 -0.02005 3.13314 -3.14016 0.01302 -3.08158 0.06680 -0.01359 3.13479 2.79314 -0.30771 -0.24644 2.93590 -3.09323 0.05170 -0.05464 3.09030 0.00293 -3.13292 3.13276 -0.00308 -0.00459 -3.14004 3.13005 -0.00540 0.00980 -3.13797 -3.13756 -0.00215 3.10590 0.03477 -0.04645 -3.11758 -3.09494 0.02574 -0.02387 3.09681 -3.08164 0.04962 -0.01280 3.11846 3.08062 -0.06644 0.01276 -3.13430 0.00384 3.14107 -3.12739 0.00984 -0.00386 3.13843 -3.13986 0.00244 0.00486 3.14094 -3.13230 0.00378 -0.00492 -3.14097 3.13597 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001967 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.100902e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2914.1716300822 47 47 47 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 -0.0568570250 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.691070 0.000000 4.477085 4.514483 0.000000 4.087444 4.539203 2.678979 0.000000 4.435954 6.106796 2.249401 4.199030 0.000000 2.324568 4.073008 3.615798 4.616627 3.435939 0.000000 4.075877 2.328309 3.624583 4.817613 4.544163 2.385180 0.000000 6.272825 3.528972 3.420225 3.388535 5.664915 5.742897 4.383312 0.000000 2.438688 6.108153 3.684661 3.706997 2.858233 3.190931 5.106192 6.439725 0.000000 1.404982 5.851613 4.521997 4.372203 3.862280 2.768792 4.905613 6.928189 1.403362 0.000000 2.874975 5.242923 2.362692 2.389242 2.381755 3.195861 4.462108 5.023119 1.492311 2.513213 0.000000 3.691886 7.467087 4.531091 4.725876 3.146405 4.304830 6.314340 7.534159 1.398758 2.394072 2.531450 0.000000 2.383400 7.005293 5.828293 5.708920 4.839732 3.678997 5.967631 8.308028 2.443597 1.388128 3.802500 2.786907 0.000000 4.170899 8.412038 5.834096 5.987783 4.279989 4.943159 7.177019 8.825397 2.433324 2.767778 3.812033 1.393605 2.413979 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2031,-1.4775,1.2532;-2.453,-.9058,1.2478;.2722,1.7256,-1.2078;.7261,2.3322,1.3618;2.0432,1.0261,-2.4053;1.0062,-1.7807,-.7164;-1.3593,-1.4752,-.7272;-2.553,2.5491,.5353;3.4152,.199,-.0382;3.3561,-1.0678,.5627;2.2215,1.0946,-.0312;4.6166,.563,-.6551;4.4452,-1.9283,.5822;5.7187,-.2898,-.6511;5.6351,-1.5344,-.0268;1.0131,-1.4971,.5876;1.5358,1.2848,-1.3202;1.8,1.5677,1.1663;-.1335,-1.2296,1.3191;-1.3064,-1.2207,.5776;-3.6449,-.7843,.5318;-4.0445,.4873,.0995;-4.4516,-1.8918,.3338;-5.2758,.6352,-.558;-5.6726,-1.7344,-.3202;-6.0822,-.4766,-.7671;-.1872,-1.7434,-1.3061;-.4898,1.8318,-2.4326;.4038,2.6203,2.7434;-3.2123,1.6191,.3379;4.6821,1.5336,-1.1324;4.348,-2.8929,1.0652;6.6408,.0192,-1.1293;6.4893,-2.2013,-.017;2.3711,1.3187,2.0583;-.1073,-.9806,2.3698;-4.1168,-2.8593,.6858;-5.584,1.6181,-.8913;-6.3057,-2.5989,-.4798;-7.0323,-.3617,-1.2738;-.2109,-1.9589,-2.3681;-.5349,.8633,-2.9324;-1.4836,2.1453,-2.1223;-.0435,2.5745,-3.0952;.1348,1.6971,3.2605;-.4487,3.2949,2.7164;1.2501,3.1038,3.2361; 0.3326109 0.1048921 0.0973230 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= 762 RedAO= T EigKep= 1.15D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.80D-07 NBFU= 759 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= 785 785 785 785 785 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.35689706606 -1389.35689706630 -0.000000000237 -1389.35689707 2 1.383750680543e+03 -9.072382077601e+03 3.385143889278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14602 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.82D+02 6.81D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 6.93D+01 1.34D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.43D+00 1.28D-01. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 8.50D-03 1.41D-02. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.19D-05 4.69D-04. 133 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 4.24D-08 1.43D-05. 66 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 7.00D-11 5.99D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 1.10D-13 2.61D-08. 2 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 1.80D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 909 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 429.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 512.166 -8.747 399.766 3.491 5.189 377.291 517.387 -1.770 433.684 1.163 3.689 410.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86913.600S 2022-04-29T03:32:38.000 -19.19451 -19.18422 -19.17671 -19.17274 -19.11735 -14.33014 -14.32867 -14.32863 -10.31294 -10.29971 -10.29593 -10.26662 -10.25773 -10.25511 -10.24782 -10.23119 -10.22930 -10.21977 -10.21607 -10.20341 -10.19943 -10.19705 -10.19410 -10.19406 -10.19113 -10.19057 -10.18226 -10.18205 -10.18162 -10.17784 -1.12002 -1.11433 -1.10882 -1.09002 -1.02380 -1.00162 -0.93095 -0.90775 -0.88583 -0.87425 -0.82251 -0.81685 -0.79306 -0.77567 -0.75812 -0.75303 -0.73365 -0.70200 -0.68699 -0.68467 -0.66129 -0.64372 -0.62962 -0.62173 -0.60910 -0.58804 -0.57489 -0.55753 -0.55330 -0.53617 -0.52559 -0.51280 -0.51252 -0.50428 -0.49744 -0.49076 -0.48410 -0.48264 -0.48138 -0.47511 -0.47061 -0.45855 -0.45367 -0.45166 -0.44389 -0.43553 -0.42400 -0.42248 -0.41370 -0.41275 -0.40618 -0.40295 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2.62929 2.63651 2.65439 2.66884 2.67358 2.67794 2.69062 2.69559 2.70375 2.70776 2.71402 2.72541 2.72851 2.73670 2.73890 2.73961 2.74516 2.75606 2.76315 2.77324 2.78677 2.79002 2.79529 2.80303 2.80478 2.81548 2.81965 2.82354 2.82777 2.83170 2.83477 2.84290 2.84988 2.85585 2.86107 2.87094 2.88517 2.88644 2.90282 2.90634 2.91329 2.91627 2.92313 2.94034 2.96121 2.97212 2.98710 2.99413 2.99941 3.00460 3.02145 3.03831 3.04406 3.05563 3.06480 3.07380 3.09380 3.09804 3.10366 3.10495 3.12186 3.12406 3.13558 3.14768 3.14946 3.15765 3.17699 3.18758 3.19425 3.21945 3.24383 3.24693 3.25493 3.26331 3.27091 3.28835 3.33619 3.33940 3.34464 3.35559 3.35948 3.36652 3.38385 3.40024 3.41079 3.42298 3.43658 3.48786 3.52938 3.54823 3.55417 3.57514 3.59293 3.60012 3.60305 3.61145 3.65622 3.67534 3.72817 3.75009 3.75800 3.80057 3.80350 3.82082 3.84924 3.86754 3.88748 3.89958 3.98980 3.99806 4.01686 4.02232 4.02633 4.03262 4.03662 4.06130 4.08391 4.09049 4.11272 4.12426 4.14499 4.16391 4.17547 4.17824 4.19684 4.24085 4.29104 4.34265 4.40335 4.47080 4.59902 4.64964 4.82477 4.84253 4.91177 5.08922 5.11927 5.12714 5.15669 5.20483 5.26036 5.26659 5.38514 5.44445 5.45811 5.48466 5.64440 5.79730 5.85244 5.90446 5.96878 23.55548 23.58936 23.74990 23.80145 23.87261 23.92246 23.93107 23.93518 23.94298 23.94478 23.95689 23.96867 23.97865 24.03339 24.04425 24.08181 24.09107 24.11722 24.17261 24.17464 24.20519 24.46565 35.63945 35.68749 35.89311 49.92761 49.95221 49.97004 49.98954 50.04587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.021105 0.042083 0.012147 -0.053694 -0.342658 -0.023371 0.058465 -0.255244 1.001590 -0.333329 0.913547 -0.176560 -0.316995 -0.266616 -0.186514 -0.382726 -0.875766 -0.592786 -0.039512 -0.532904 -0.910748 1.788592 0.146383 0.137423 -0.180560 -0.211910 0.052880 -0.266129 -0.268142 -1.026757 0.165659 0.168437 0.167143 0.172161 0.204815 0.202404 0.182260 0.180870 0.184045 0.180587 0.188662 0.184946 0.193611 0.184443 0.187525 0.184574 0.178777 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.021105 0.042083 0.012147 -0.053694 -0.342658 -0.023371 0.058465 -0.255244 1.001590 -0.333329 0.913547 -0.010902 -0.148558 -0.099473 -0.014353 -0.382726 -0.875766 -0.387972 0.162892 -0.532904 -0.910748 1.788592 0.328643 0.318293 0.003485 -0.031323 0.241542 0.296870 0.282734 -1.026757 0.00000 -2.32696233e+00 -9.57418569e-01 1.82884777e+00 5.12165910e+02 -8.74702238e+00 3.99765835e+02 3.49120264e+00 5.18861833e+00 3.77290610e+02 -0.4786 -0.0004 -0.0003 0.0006 6.8648 10.4724 25.2796 30.3803 40.1916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2466 30.3530 40.1475 50.5379 54.5691 61.4344 73.3959 78.2567 82.3801 94.1808 96.3290 129.7881 136.0816 148.9428 153.0101 167.2469 175.5865 182.8502 192.4744 205.9839 240.8127 253.1865 263.7340 295.2743 329.3863 331.0061 361.1292 375.8521 392.0728 398.7099 404.3136 428.2425 466.1398 474.6175 484.9788 506.9230 526.9130 544.4215 578.3552 586.8333 601.2841 622.2815 638.8387 649.4906 659.4795 680.2748 706.5050 739.5834 762.3618 766.0483 770.3701 776.8566 788.1275 805.9507 819.2051 833.5857 855.4719 864.2643 878.4828 889.7047 899.0881 906.3136 968.8501 973.8140 980.3108 983.2306 996.9516 1004.3189 1005.4648 1007.7358 1015.7444 1040.7089 1052.2749 1060.0788 1120.7428 1125.5746 1132.9824 1139.7962 1166.4198 1173.5674 1175.8606 1179.5440 1201.7651 1207.3970 1207.9391 1241.2802 1252.9555 1268.1629 1275.4836 1291.6054 1294.7206 1297.4451 1312.8784 1327.3040 1327.9827 1344.5577 1377.1463 1411.9606 1466.7356 1468.0207 1471.4667 1474.1197 1476.2136 1477.2769 1479.7882 1482.6708 1483.7901 1510.4192 1513.1787 1592.1206 1600.9209 1606.9859 1615.3740 1636.1280 1639.3604 1648.2400 1655.9836 2302.5481 3041.0081 3051.9169 3120.2032 3130.1819 3142.8959 3164.3616 3165.5397 3175.5400 3185.5285 3187.9141 3194.1265 3196.7237 3198.0937 3202.2004 3207.4020 3211.7570 3232.0349 5.6979 6.3916 5.2895 5.3773 5.0680 6.5565 5.2784 4.9118 3.7915 3.8606 2.7768 4.3022 3.9551 7.1923 3.5958 1.9664 4.5928 5.4285 1.1752 6.3266 7.3432 6.5296 4.9926 5.8565 4.8239 3.7022 4.0303 7.9308 6.9307 6.6997 4.1402 5.8410 4.1417 3.1009 3.7195 7.6894 5.4096 4.5182 5.8858 6.7895 8.0705 7.7195 6.1126 5.9009 5.3906 5.2666 7.3199 5.7035 3.6976 1.9294 1.5432 2.7917 2.4335 7.3306 3.7311 4.4705 4.3724 2.0078 6.4917 1.7771 1.6323 5.6696 1.5088 1.4651 5.2081 1.3851 3.5119 1.4928 1.3156 8.1170 1.3323 6.0561 2.1449 2.2883 1.9892 1.7577 3.6461 1.9351 1.2745 1.2618 1.0993 1.1233 1.6411 2.4532 1.6649 2.9023 3.3791 4.1611 5.2486 5.6171 1.6290 2.0356 7.4638 3.1055 7.6889 1.7333 10.9914 1.4900 1.5765 1.3285 1.4925 1.0460 1.6533 1.0444 1.2042 1.1459 1.7779 2.7119 2.9019 9.6951 5.8408 6.3761 6.8078 8.1896 6.7095 7.5628 5.1621 12.6725 1.0312 1.0301 1.1092 1.1083 1.0919 1.1048 1.1060 1.0871 1.0905 1.0883 1.0946 1.0929 1.0913 1.0976 1.0950 1.0982 1.0956 0.0021 0.0035 0.0050 0.0081 0.0089 0.0146 0.0168 0.0177 0.0152 0.0202 0.0152 0.0427 0.0432 0.0940 0.0496 0.0324 0.0834 0.1069 0.0257 0.1582 0.2509 0.2466 0.2046 0.3008 0.3084 0.2390 0.3097 0.6601 0.6277 0.6275 0.3988 0.6311 0.5302 0.4116 0.5154 1.1642 0.8849 0.7890 1.1600 1.3776 1.7191 1.7612 1.4698 1.4666 1.3813 1.4360 2.1527 1.8381 1.2662 0.6671 0.5396 0.9927 0.8906 2.8055 1.4753 1.8302 1.8853 0.8836 2.9517 0.8288 0.7774 2.7439 0.8344 0.8186 2.9489 0.7889 2.0566 0.8872 0.7836 4.8567 0.8099 3.8646 1.3993 1.5151 1.4721 1.3120 2.7576 1.4812 1.0216 1.0239 0.8955 0.9208 1.3964 2.1071 1.4313 2.6347 3.1256 3.9428 5.0309 5.5210 1.6089 2.0190 7.5798 3.2234 7.9892 1.8462 12.2818 1.7502 1.9982 1.6869 1.9040 1.3393 2.1227 1.3429 1.5537 1.4842 2.3062 3.6452 3.9148 14.4795 8.8198 9.7014 10.4665 12.9166 10.6240 12.1053 8.3404 39.5849 5.6184 5.6528 6.3627 6.3978 6.3547 6.5181 6.5299 6.4590 6.5201 6.5164 6.5798 6.5801 6.5760 6.6311 6.6367 6.6744 6.7430 4.0334 0.5554 1.5291 1.6557 11.8331 1.7302 2.3144 2.6138 0.1992 1.2094 2.5477 1.4991 4.4824 15.2573 7.5750 7.6262 3.8204 4.4478 0.4586 0.2325 0.7988 6.9427 4.9959 2.8210 13.2933 6.4482 21.3325 9.0760 12.5551 7.3272 1.3989 20.0676 30.4981 9.4802 1.6214 2.7675 6.9923 3.6870 8.0939 4.2721 2.5301 2.3731 4.2896 20.9873 4.2702 9.5424 12.6605 9.5445 16.8248 11.0580 132.0783 2.3356 32.4393 62.7386 63.8972 36.1422 25.5230 82.2093 14.5231 10.3541 7.3311 2.6204 7.0221 9.0412 61.9657 3.5701 220.7614 4.7512 0.1809 31.4032 0.4320 123.8202 10.1507 8.5669 14.3555 14.8888 592.1820 774.9280 1.1130 0.8253 1.7994 1.9276 131.2940 73.9428 222.6812 532.5869 323.3540 58.5867 136.6189 198.7076 118.0800 355.9630 44.8364 243.1609 6.1809 4.9643 199.5587 56.5836 311.9509 178.6203 186.2595 17.3488 37.3234 26.4751 39.2311 90.2136 22.7803 97.8756 113.5041 187.7573 627.8350 173.4225 454.2308 912.6792 66.8263 301.6979 192.0455 205.2758 72.6925 34.5849 30.0509 27.3876 6.8305 14.0970 11.7984 0.4296 9.7634 1.4644 17.6988 14.8512 4.8109 6.9499 2.4975 2.5537 3.3950 0.01 0.03 0.04 0.00 -0.02 -0.02 -0.11 -0.11 0.06 0.04 0.07 0.01 -0.12 -0.04 0.00 0.03 -0.07 0.05 0.03 -0.09 0.02 0.02 0.01 0.20 -0.03 0.01 -0.02 -0.00 0.02 0.01 -0.03 0.00 -0.00 -0.05 0.00 -0.06 0.01 0.03 0.01 -0.04 0.01 -0.07 -0.01 0.03 -0.03 0.01 -0.02 0.04 -0.09 -0.05 0.02 0.02 0.05 -0.00 0.01 -0.00 0.02 0.01 -0.04 0.01 0.03 0.01 -0.05 0.04 0.03 0.01 0.03 0.02 -0.15 0.07 0.07 -0.04 0.07 0.06 -0.20 0.09 0.08 -0.15 0.03 -0.10 0.04 -0.16 -0.15 0.09 0.11 0.13 0.01 0.03 0.02 0.11 -0.07 -0.01 -0.09 0.03 0.05 0.03 -0.06 0.01 -0.11 -0.01 0.04 -0.04 0.07 0.09 -0.02 -0.00 0.04 0.01 0.02 -0.00 -0.20 0.09 0.09 0.01 0.08 0.07 -0.29 0.11 0.11 -0.19 0.04 -0.14 0.05 -0.13 -0.15 0.10 -0.16 -0.20 0.13 -0.22 -0.13 0.07 0.11 0.16 0.07 0.12 0.15 0.02 0.14 0.14 -0.04 -0.05 0.06 -0.00 -0.08 -0.16 0.01 0.05 0.01 0.01 0.14 0.17 -0.03 0.08 0.09 -0.00 -0.03 0.12 -0.03 -0.04 0.03 -0.02 0.03 -0.16 0.08 0.03 0.00 0.01 -0.03 0.00 0.01 0.06 0.05 0.00 0.05 -0.05 0.02 -0.07 -0.05 0.01 0.01 -0.10 0.02 -0.05 -0.10 0.02 -0.04 0.06 -0.01 0.07 0.06 -0.00 0.09 0.10 -0.01 -0.06 -0.01 -0.01 -0.06 -0.04 -0.01 -0.07 -0.12 0.00 -0.04 -0.10 0.02 -0.09 -0.09 -0.02 -0.03 -0.06 0.02 -0.08 -0.06 -0.03 -0.05 -0.04 -0.01 -0.03 0.11 -0.03 0.05 0.03 0.01 0.18 0.26 -0.04 -0.01 -0.13 0.05 0.10 -0.05 0.02 -0.12 -0.04 0.01 0.03 -0.14 0.03 -0.08 -0.14 0.02 0.09 0.10 -0.01 -0.07 -0.06 0.01 -0.11 -0.11 -0.04 -0.01 -0.05 0.03 -0.10 -0.04 -0.05 -0.05 -0.01 -0.01 -0.01 0.16 -0.04 0.08 0.04 -0.02 0.04 -0.01 0.02 0.03 0.06 0.03 0.14 0.30 0.01 0.21 0.30 -0.06 0.21 0.25 -0.09 0.00 0.05 0.07 -0.01 0.03 0.03 0.04 0.21 0.04 0.03 -0.01 0.07 -0.10 -0.09 0.01 0.01 -0.02 0.08 0.01 -0.01 0.06 -0.03 -0.00 -0.09 -0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.01 0.00 -0.05 -0.06 -0.11 -0.03 -0.01 -0.01 -0.07 -0.09 -0.15 -0.06 -0.06 -0.09 -0.00 0.02 0.07 -0.03 0.03 0.02 0.03 -0.00 0.02 -0.00 0.04 0.06 0.00 0.02 0.05 0.01 -0.01 -0.00 0.01 -0.03 -0.07 0.03 -0.03 0.02 0.03 -0.08 -0.13 0.05 -0.07 -0.04 0.06 -0.10 -0.11 0.01 -0.03 0.07 0.02 0.25 0.06 0.09 -0.02 0.08 -0.01 -0.01 -0.08 -0.05 -0.08 -0.15 -0.03 0.00 0.03 -0.09 -0.13 -0.22 -0.07 -0.08 -0.12 0.05 -0.02 0.00 -0.01 0.07 0.05 0.03 -0.01 0.07 0.03 -0.10 -0.19 0.07 -0.09 -0.03 0.08 -0.13 -0.16 0.02 -0.06 0.08 -0.15 0.23 0.12 0.07 0.43 0.07 0.11 0.14 -0.01 0.14 -0.03 0.09 0.07 -0.04 0.12 0.10 0.00 0.04 -0.00 0.05 0.05 -0.03 -0.13 0.05 0.05 0.12 -0.11 -0.05 -0.01 -0.09 -0.00 -0.08 -0.07 0.01 0.03 0.04 0.00 -0.02 0.04 0.08 -0.07 0.20 -0.02 0.00 -0.03 -0.00 0.04 0.03 -0.02 0.00 -0.07 -0.02 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9003,1.4523,-1.6404;-2.6306,.3655,-1.097;.5869,-1.4851,1.4726;.918,-2.4632,-.9993;2.3399,-.3965,2.3679;.8277,1.9473,.3616;-1.4718,1.3819,.648;-2.2341,-2.9072,.1622;3.4112,.1675,-.2213;3.1453,1.2991,-1.0075;2.3446,-.8458,.029;4.6926,.0519,.3274;4.111,2.2616,-1.2681;5.6733,1.0112,.082;5.3842,2.1142,-.7213;.7716,1.4494,-.8753;1.7887,-.8912,1.3916;1.8972,-1.5599,-1.032;-.3837,.9335,-1.4413;-1.486,.9175,-.5987;-3.7394,.2329,-.2597;-3.9393,-.984,.4057;-4.6635,1.2592,-.1638;-5.0881,-1.1569,1.1935;-5.8011,1.0774,.621;-6.0116,-.1246,1.2996;-.3029,1.8755,1.0616;-.06,-1.4678,2.7662;.5311,-3.016,-2.2801;-2.99,-2.0381,.2715;4.9176,-.8099,.9445;3.8549,3.113,-1.8867;6.661,.8943,.5125;6.143,2.8623,-.9191;2.3624,-1.4026,-2.0029;-.4058,.5146,-2.4367;-4.4827,2.1846,-.6958;-5.2421,-2.0976,1.7069;-6.5255,1.8791,.7012;-6.898,-.2588,1.907;-.2732,2.2638,2.0731;-.1903,-.4401,3.1075;-1.0263,-1.9401,2.6065;.5265,-2.032,3.4925;.1079,-2.2304,-2.9093;-.2237,-3.7686,-2.0645;1.3923,-3.4769,-2.7687; Gaussian 16 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9003,1.4523,-1.6404;-2.6306,.3655,-1.097;.5869,-1.4851,1.4726;.918,-2.4632,-.9993;2.3399,-.3965,2.3679;.8277,1.9473,.3616;-1.4718,1.3819,.648;-2.2341,-2.9072,.1622;3.4112,.1675,-.2213;3.1453,1.2991,-1.0075;2.3446,-.8458,.029;4.6926,.0519,.3274;4.111,2.2616,-1.2681;5.6733,1.0112,.082;5.3842,2.1142,-.7213;.7716,1.4494,-.8753;1.7887,-.8912,1.3916;1.8972,-1.5599,-1.032;-.3837,.9335,-1.4413;-1.486,.9175,-.5987;-3.7394,.2329,-.2597;-3.9393,-.984,.4057;-4.6635,1.2592,-.1638;-5.0881,-1.1569,1.1935;-5.8011,1.0774,.621;-6.0116,-.1246,1.2996;-.3029,1.8755,1.0616;-.06,-1.4678,2.7662;.5311,-3.016,-2.2801;-2.99,-2.0381,.2715;4.9176,-.8099,.9445;3.8549,3.113,-1.8867;6.661,.8943,.5125;6.143,2.8623,-.9191;2.3624,-1.4026,-2.0029;-.4058,.5146,-2.4367;-4.4827,2.1846,-.6958;-5.2421,-2.0976,1.7069;-6.5255,1.8791,.7012;-6.898,-.2588,1.907;-.2732,2.2638,2.0731;-.1903,-.4401,3.1075;-1.0263,-1.9401,2.6065;.5265,-2.032,3.4925;.1079,-2.2304,-2.9093;-.2237,-3.7686,-2.0645;1.3923,-3.4769,-2.7687; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/wate #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 azoxystrobin_Z CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2914.1716300822 47 47 47 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 -0.0568570250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.691070 0.000000 4.477085 4.514483 0.000000 4.087444 4.539203 2.678979 0.000000 4.435954 6.106796 2.249401 4.199030 0.000000 2.324568 4.073008 3.615798 4.616627 3.435939 0.000000 4.075877 2.328309 3.624583 4.817613 4.544163 2.385180 0.000000 6.272825 3.528972 3.420225 3.388535 5.664915 5.742897 4.383312 0.000000 2.438688 6.108153 3.684661 3.706997 2.858233 3.190931 5.106192 6.439725 0.000000 1.404982 5.851613 4.521997 4.372203 3.862280 2.768792 4.905613 6.928189 1.403362 0.000000 2.874975 5.242923 2.362692 2.389242 2.381755 3.195861 4.462108 5.023119 1.492311 2.513213 0.000000 3.691886 7.467087 4.531091 4.725876 3.146405 4.304830 6.314340 7.534159 1.398758 2.394072 2.531450 0.000000 2.383400 7.005293 5.828293 5.708920 4.839732 3.678997 5.967631 8.308028 2.443597 1.388128 3.802500 2.786907 0.000000 4.170899 8.412038 5.834096 5.987783 4.279989 4.943159 7.177019 8.825397 2.433324 2.767778 3.812033 1.393605 2.413979 0.000000 3.663353 8.211997 6.386134 6.401351 5.011452 4.686439 7.029627 9.167031 2.816520 2.399775 4.308613 2.414793 1.393486 1.394853 0.000000 1.363609 3.577623 3.762709 3.917322 4.047832 1.334486 2.712503 5.393594 3.006345 2.382122 2.925734 4.332829 3.459106 5.013456 4.662786 0.000000 3.833752 5.225297 1.343004 2.990996 1.225466 3.168921 4.043604 4.664683 2.520820 3.520478 1.472381 3.233348 4.733676 4.519300 5.140495 3.413471 0.000000 3.072985 4.920635 2.827636 1.332637 3.620635 3.922543 4.777648 4.506565 2.435800 3.119642 1.354850 3.501466 4.422737 4.702153 5.074916 3.216688 2.516499 0.000000 2.350644 2.343072 3.909343 3.664394 4.867982 2.396987 2.397944 4.554852 4.059090 3.574318 3.573712 5.447424 4.689986 6.246086 5.931358 1.386102 4.009336 3.403970 0.000000 3.583108 1.364988 3.789409 4.167622 5.016451 2.708447 1.330409 3.970746 4.968623 4.664988 4.263422 6.307310 5.794948 7.192206 6.974754 2.335894 4.237527 4.215578 1.387614 0.000000 5.932933 1.395704 4.966779 5.432037 6.652675 4.917630 2.699292 3.507661 7.150925 7.006791 6.185585 8.454325 8.170742 9.450968 9.326965 4.712535 5.877952 5.964981 3.625989 2.379330 0.000000 6.650062 2.406663 4.677146 5.268331 6.604837 5.596291 3.427074 2.581750 7.466455 7.576377 6.296670 8.694180 8.839847 9.822792 9.889224 5.454821 5.812986 6.038445 4.441935 3.262360 1.401257 0.000000 6.730646 2.408711 6.146187 6.760721 7.628802 5.558994 3.295653 4.833906 8.148319 7.854372 7.319939 9.446450 8.900346 10.342694 10.099425 5.484794 6.976738 7.193271 4.478259 3.225247 1.384376 2.425021 0.000000 7.979844 3.688334 5.691348 6.525992 7.558656 6.732391 4.452108 3.503196 8.717424 8.869411 7.529824 9.893137 10.117815 11.033784 11.137186 6.738667 6.884838 7.342329 5.783106 4.526631 2.421273 1.403720 2.803619 0.000000 8.035379 3.675665 6.935325 7.765865 8.455800 6.690651 4.340145 5.367627 9.295360 9.096175 8.390610 10.547813 10.159795 11.487274 11.313207 6.751182 7.878798 8.303729 5.798511 4.487032 2.395805 2.786129 1.394003 2.414250 0.000000 8.586576 4.173125 6.739543 7.666417 8.423981 7.207528 4.827460 4.827639 9.549193 9.549835 8.482984 10.749735 10.712357 11.802961 11.788187 7.295200 7.838481 8.369319 6.348692 5.017009 2.778898 2.415012 2.423587 1.389193 1.396284 0.000000 3.512043 3.515397 3.500647 4.956102 3.721952 1.331708 1.334516 5.235750 4.284583 4.062521 3.934665 5.368421 5.005950 6.117361 5.964851 2.255614 3.484085 4.585369 2.675548 2.252559 4.031538 4.672289 4.571234 5.666683 5.573259 6.053614 0.000000 5.638047 4.989371 1.446365 4.015746 2.658163 4.270029 3.821062 3.685066 4.862880 5.671895 3.696083 5.553737 6.897911 6.798559 7.391384 4.739375 2.374760 4.273741 4.855333 4.364095 5.058274 4.566723 6.100312 5.277518 6.636332 6.275141 3.760642 0.000000 4.716989 4.778227 4.053360 1.447627 5.633658 5.630400 5.650378 3.690935 4.761118 5.203273 3.651053 5.790475 6.457054 6.945503 7.232006 4.687378 4.424700 2.354645 4.140002 4.729554 5.733613 5.597043 7.052647 6.862802 8.079010 7.998869 5.982478 5.311404 0.000000 6.305032 2.789201 3.813449 4.131325 5.957986 5.519618 3.760729 1.156934 6.788355 7.100331 5.471540 7.961984 8.442863 9.186190 9.399699 5.256183 5.040428 5.080545 4.307816 3.428517 2.449737 1.424911 3.723226 2.455392 4.210904 3.721438 4.812596 3.890169 4.456996 0.000000 4.571976 7.907289 4.414703 4.744317 2.973463 4.966863 6.761324 7.493847 2.140942 3.376274 2.731261 1.083595 3.870495 2.152064 3.397541 5.060132 3.161681 3.686697 6.069204 6.809648 8.802285 8.874942 9.864409 10.014817 10.888412 10.956428 5.871889 5.341090 5.874187 8.030599 0.000000 2.576661 7.087664 6.565693 6.364577 5.719620 3.946919 6.147794 8.804437 3.412789 2.137047 4.650142 3.869720 1.083132 3.405931 2.166704 3.646574 5.572347 5.138043 4.786901 5.916522 8.283475 9.098947 8.886438 10.377810 10.181942 10.862029 5.245193 7.613160 6.983425 8.834310 4.953270 0.000000 5.254485 9.444789 6.593769 6.822029 4.876508 5.929519 8.148457 9.679721 3.409966 3.851481 4.678989 2.149015 3.397416 1.083715 2.154187 6.076033 5.263051 5.576902 7.310671 8.222434 10.449913 10.765906 11.350509 11.946237 12.463917 12.737830 7.054100 7.471929 7.788719 10.089473 2.475966 4.307311 0.000000 4.528605 9.123697 7.449180 7.461091 5.990607 5.543466 7.914021 10.228992 3.900235 3.381904 5.392291 3.399348 2.147451 2.156264 1.083725 5.554239 6.195794 6.131471 6.825694 7.879498 10.247415 10.872038 10.950821 12.114255 12.174544 12.711353 6.815192 8.414727 8.240147 10.432745 4.296484 2.496877 2.488113 0.000000 2.914659 5.373747 3.903664 2.053863 4.485226 4.378153 5.429657 5.298996 2.596040 2.983795 2.106862 3.602246 4.126039 4.597329 4.810613 3.454839 3.480459 1.088054 3.648802 4.707954 6.553226 6.759250 7.734987 8.110953 8.926282 9.091957 5.219325 5.349413 2.456329 5.850157 3.945594 4.757335 5.484594 5.801449 0.000000 2.613754 2.601320 4.501892 3.561720 5.608333 3.377058 3.376949 4.669641 4.426942 3.907499 3.936356 5.817920 4.981888 6.598933 6.247047 2.167556 4.631240 3.402986 1.080182 2.169699 3.991412 4.776034 4.883471 6.156031 6.227048 6.767096 3.755126 5.578469 3.656184 4.530850 6.444008 5.020779 7.666871 7.120483 3.395072 0.000000 6.494033 2.626830 6.623432 7.131792 7.911804 5.419834 3.393536 5.631935 8.161346 7.685620 7.504749 9.475348 8.613123 10.253149 9.867239 5.308598 7.290355 7.405236 4.350089 3.255054 2.133549 3.398340 1.082615 3.886100 2.167460 3.413384 4.544749 6.699704 7.395638 4.582082 10.001185 8.473318 11.283040 10.649657 7.837870 4.737220 0.000000 8.649876 4.555083 5.865734 6.738234 7.798543 7.417081 5.238645 3.476964 9.150232 9.447443 7.870183 10.257737 10.739351 11.465166 11.685615 7.444025 7.140509 7.665480 6.534769 5.339895 3.399533 2.151865 3.886186 1.082659 3.401877 2.156627 6.371603 5.326612 7.075955 2.671315 10.269264 11.082445 12.331279 12.693146 8.489605 6.883502 4.968586 0.000000 8.755597 4.549118 7.905623 8.783690 9.303301 7.361322 5.078427 6.450949 10.125108 9.837748 9.303530 11.372081 10.824048 12.245309 11.996684 7.477852 8.790770 9.261319 6.573173 5.292529 3.375790 3.869515 2.144697 3.394947 1.083391 2.153287 6.233003 7.567606 9.090995 5.294259 11.757297 10.769112 13.224545 12.809489 9.852725 7.011371 2.493570 4.297974 0.000000 9.639664 5.255906 7.597126 8.625333 9.250437 8.181772 5.806997 5.640055 10.535191 10.573092 9.449730 11.701883 11.731684 12.766415 12.782505 8.335617 8.724968 9.364078 7.420887 6.078802 3.861794 3.396176 3.403782 2.142754 2.154646 1.082905 6.983205 6.997047 8.962479 4.594976 11.867533 11.890654 13.679195 13.703861 10.116848 7.849513 4.310250 2.482629 2.482563 0.000000 4.378710 4.383034 3.892914 5.762286 3.740615 2.059475 2.060448 5.851213 4.820088 4.701838 4.549876 5.709555 5.512258 6.394870 6.311691 3.232333 3.830175 5.382645 3.759421 3.228317 4.645573 5.173891 5.028743 5.971515 5.837319 6.263595 1.083892 3.801432 6.890166 5.397550 6.137240 5.782995 7.238355 7.104850 6.083011 4.839009 5.039194 6.621641 6.412621 7.090814 0.000000 5.522207 4.927751 2.090241 4.710411 2.636457 3.778396 3.318284 4.351938 4.941718 5.575381 4.008494 5.640381 6.704239 6.755871 7.229092 4.512005 2.657910 4.769413 4.755674 4.154252 4.938327 4.653040 5.796451 5.307171 6.321948 6.103780 3.092003 1.090778 6.015205 4.293603 5.559316 7.343800 7.446805 8.199393 5.793062 5.629966 6.307071 5.498145 7.162645 6.816709 2.896189 0.000000 6.173326 4.648237 2.023664 4.129922 3.710969 4.856862 3.881973 2.892931 5.668285 6.399713 4.382268 6.470591 7.685013 7.743904 8.282928 5.181132 3.240466 4.682972 5.005581 4.318600 4.505286 3.773999 5.580250 4.371286 5.987197 5.464197 4.179590 1.087370 5.240440 3.052505 6.274517 8.339678 8.456553 9.321583 5.746234 5.643105 6.313878 4.313537 6.961109 6.147582 4.304027 1.788865 0.000000 6.354075 6.064639 2.093470 4.529414 2.688504 5.072338 4.872279 4.413434 5.191412 6.180977 4.087584 5.631743 7.344878 6.883423 7.651433 5.590854 2.703361 4.751047 5.828004 5.430244 6.116099 5.529036 7.151029 6.129889 7.612726 7.155063 4.676127 1.090818 5.855842 4.768705 5.221776 8.153898 7.421259 8.657998 5.828039 6.519955 7.772671 6.038994 8.533411 7.796286 4.594400 1.787848 1.790190 0.000000 4.287819 4.186006 4.470548 2.087654 6.016157 5.354444 5.310167 3.921293 4.887432 5.029948 3.943743 6.058471 6.236747 7.101382 7.176548 4.256616 4.807946 2.678699 3.522379 4.217662 5.281012 5.377892 6.517699 6.706969 7.636827 7.719905 5.726726 5.728878 1.091867 4.444168 6.324763 6.605962 8.025902 8.143646 2.567008 2.832360 6.742821 7.067408 8.597974 8.727313 6.720686 6.284596 5.638654 6.418478 0.000000 5.652336 4.880589 4.287453 2.035177 6.131024 6.297825 5.953322 3.121142 5.665882 6.176485 4.418255 6.669901 7.469094 7.888477 8.237728 5.443539 4.926826 3.231503 4.745927 5.069632 5.623913 5.259345 6.971520 6.410732 7.861504 7.622020 6.452477 5.353049 1.087463 4.012874 6.651347 8.001480 8.705269 9.263637 3.505643 4.303164 7.446667 6.496074 8.902660 8.522744 7.315181 6.150582 5.079912 5.870095 1.785926 0.000000 5.082106 5.808848 4.754416 2.093568 6.063970 6.288032 6.594233 4.697380 4.883282 5.383752 3.956764 5.738493 6.524837 6.826117 7.168497 5.313982 4.914357 2.635511 4.936378 5.683675 6.811105 6.687054 8.117140 7.942109 9.163921 9.088822 6.796557 6.064639 1.092127 5.524205 5.773035 7.090096 7.591559 8.134787 2.414552 4.390351 8.418160 8.120836 10.169470 10.047257 7.692372 6.801239 6.091322 6.483767 1.795323 1.786771 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2031,-1.4775,1.2532;-2.453,-.9058,1.2478;.2722,1.7256,-1.2078;.7261,2.3322,1.3618;2.0432,1.0261,-2.4053;1.0062,-1.7807,-.7164;-1.3593,-1.4752,-.7272;-2.553,2.5491,.5353;3.4152,.199,-.0382;3.3561,-1.0678,.5627;2.2215,1.0946,-.0312;4.6166,.563,-.6551;4.4452,-1.9283,.5822;5.7187,-.2898,-.6511;5.6351,-1.5344,-.0268;1.0131,-1.4971,.5876;1.5358,1.2848,-1.3202;1.8,1.5677,1.1663;-.1335,-1.2296,1.3191;-1.3064,-1.2207,.5776;-3.6449,-.7843,.5318;-4.0445,.4873,.0995;-4.4516,-1.8918,.3338;-5.2758,.6352,-.558;-5.6726,-1.7344,-.3202;-6.0822,-.4766,-.7671;-.1872,-1.7434,-1.3061;-.4898,1.8318,-2.4326;.4038,2.6203,2.7434;-3.2123,1.6191,.3379;4.6821,1.5336,-1.1324;4.348,-2.8929,1.0652;6.6408,.0192,-1.1293;6.4893,-2.2013,-.017;2.3711,1.3187,2.0583;-.1073,-.9806,2.3698;-4.1168,-2.8593,.6858;-5.584,1.6181,-.8913;-6.3057,-2.5989,-.4798;-7.0323,-.3617,-1.2738;-.2109,-1.9589,-2.3681;-.5349,.8633,-2.9324;-1.4836,2.1453,-2.1223;-.0435,2.5745,-3.0952;.1348,1.6971,3.2605;-.4487,3.2949,2.7164;1.2501,3.1038,3.2361; 0.3326109 0.1048921 0.0973230 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= 762 RedAO= T EigKep= 1.15D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.80D-07 NBFU= 759 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= 785 785 785 785 785 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.35689706633 -1389.35689706626 0.000000000075 -1389.35689707 2 1.383750680512e+03 -9.072382077116e+03 3.385143888824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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. PT1032.800S 2022-04-29T03:34:49.000 -19.19451 -19.18422 -19.17671 -19.17274 -19.11735 -14.33014 -14.32867 -14.32863 -10.31294 -10.29971 -10.29593 -10.26662 -10.25773 -10.25511 -10.24782 -10.23119 -10.22930 -10.21977 -10.21607 -10.20341 -10.19943 -10.19705 -10.19410 -10.19406 -10.19113 -10.19057 -10.18226 -10.18205 -10.18162 -10.17784 -1.12002 -1.11433 -1.10882 -1.09002 -1.02380 -1.00162 -0.93095 -0.90775 -0.88583 -0.87425 -0.82251 -0.81685 -0.79306 -0.77567 -0.75812 -0.75303 -0.73365 -0.70200 -0.68699 -0.68467 -0.66129 -0.64372 -0.62962 -0.62173 -0.60910 -0.58804 -0.57489 -0.55753 -0.55330 -0.53617 -0.52559 -0.51280 -0.51252 -0.50428 -0.49744 -0.49076 -0.48410 -0.48264 -0.48138 -0.47511 -0.47061 -0.45855 -0.45367 -0.45166 -0.44389 -0.43553 -0.42400 -0.42248 -0.41370 -0.41275 -0.40618 -0.40295 -0.39611 -0.38791 -0.38650 -0.37435 -0.37249 -0.37005 -0.36801 -0.36313 -0.36092 -0.35413 -0.35259 -0.34160 -0.32714 -0.31581 -0.30337 -0.29731 -0.29395 -0.27924 -0.27705 -0.27142 -0.27019 -0.25367 -0.24135 -0.06578 -0.05690 -0.04198 -0.03529 -0.03076 -0.02299 -0.01431 0.00337 0.01080 0.01197 0.01734 0.01890 0.02396 0.02877 0.03236 0.03347 0.03861 0.04059 0.04362 0.04612 0.05019 0.05347 0.05444 0.05630 0.06200 0.06345 0.06630 0.06965 0.07016 0.07208 0.07674 0.08242 0.08461 0.08806 0.09262 0.09500 0.09645 0.09977 0.10671 0.11058 0.11136 0.11196 0.11597 0.12105 0.12335 0.12478 0.12646 0.12891 0.13079 0.13273 0.13473 0.13864 0.14042 0.14469 0.14806 0.14840 0.15111 0.15491 0.15705 0.15796 0.16018 0.16326 0.16831 0.16964 0.17357 0.17525 0.17662 0.17851 0.18199 0.18408 0.18466 0.18900 0.19046 0.19305 0.19440 0.19878 0.20052 0.20180 0.20419 0.20552 0.20671 0.20747 0.21142 0.21340 0.21471 0.21706 0.21809 0.21983 0.22316 0.22413 0.22711 0.22899 0.23199 0.23558 0.23800 0.24058 0.24369 0.24505 0.24710 0.24933 0.24986 0.25427 0.25605 0.25841 0.25971 0.26261 0.26507 0.26778 0.27004 0.27408 0.27514 0.27673 0.27926 0.28101 0.28382 0.28620 0.28763 0.28862 0.29335 0.29680 0.29874 0.30139 0.30448 0.30716 0.31214 0.31513 0.31811 0.31967 0.32042 0.32533 0.33055 0.33123 0.33373 0.33578 0.33756 0.34275 0.34462 0.34651 0.34924 0.35205 0.35493 0.35952 0.36373 0.36668 0.36850 0.37013 0.37357 0.37593 0.38153 0.38598 0.39047 0.39277 0.39775 0.39996 0.40962 0.41617 0.41912 0.42254 0.42420 0.43281 0.43840 0.44178 0.45078 0.45646 0.46012 0.46226 0.47070 0.47536 0.48574 0.48673 0.48912 0.49850 0.50365 0.51062 0.51888 0.52418 0.52561 0.53782 0.53974 0.54320 0.54880 0.55085 0.55607 0.55858 0.56036 0.56326 0.56797 0.57231 0.58286 0.58359 0.59117 0.59579 0.59974 0.60254 0.61098 0.61645 0.62291 0.63182 0.63323 0.64050 0.64192 0.64915 0.65206 0.65648 0.66086 0.67011 0.67767 0.68002 0.68294 0.68430 0.68684 0.69071 0.69167 0.69495 0.70181 0.70674 0.70903 0.71227 0.71375 0.71843 0.72179 0.72233 0.72332 0.72903 0.73546 0.73940 0.74352 0.75009 0.75425 0.75542 0.76308 0.76730 0.77273 0.78165 0.78356 0.78741 0.78913 0.79228 0.79637 0.80656 0.81091 0.81785 0.82248 0.82652 0.83248 0.83651 0.84079 0.84161 0.84518 0.85392 0.85541 0.86416 0.86743 0.87388 0.87728 0.89037 0.90084 0.90644 0.91742 0.92524 0.92573 0.92907 0.93793 0.94458 0.95160 0.95341 0.96236 0.96847 0.97266 0.98188 0.98706 0.99502 1.00117 1.00992 1.01127 1.01571 1.01732 1.02398 1.03967 1.04427 1.04622 1.05339 1.05444 1.06044 1.06229 1.07052 1.08077 1.08592 1.08748 1.08939 1.09357 1.10617 1.10992 1.11245 1.11767 1.12006 1.13442 1.13741 1.14371 1.14752 1.15654 1.17005 1.17321 1.18122 1.18927 1.19540 1.19965 1.21214 1.22087 1.23840 1.23975 1.25421 1.26318 1.27105 1.28097 1.29291 1.29739 1.31535 1.32474 1.32828 1.33721 1.34222 1.35182 1.37298 1.37880 1.38226 1.39312 1.40291 1.41179 1.41980 1.42635 1.43469 1.45101 1.45763 1.46420 1.47179 1.47603 1.48094 1.48863 1.50055 1.50328 1.50885 1.51193 1.51482 1.52380 1.53567 1.54175 1.54637 1.55099 1.55844 1.56454 1.57247 1.57398 1.57940 1.58779 1.59158 1.59238 1.60228 1.60865 1.61198 1.62391 1.64023 1.64263 1.65038 1.65316 1.66760 1.66972 1.67437 1.67987 1.68686 1.69613 1.71253 1.71579 1.72154 1.72648 1.73753 1.74117 1.74541 1.75412 1.75708 1.75937 1.76294 1.76707 1.77779 1.78030 1.78552 1.78947 1.80356 1.81375 1.81943 1.83171 1.83927 1.84296 1.85798 1.86505 1.86610 1.87494 1.88641 1.89590 1.90007 1.90814 1.91456 1.92225 1.93174 1.93691 1.94196 1.94316 1.94892 1.95837 1.96377 1.97034 1.97673 1.98305 1.99079 1.99748 2.00562 2.01550 2.03030 2.03423 2.03837 2.04663 2.05081 2.06053 2.06988 2.07297 2.07706 2.09728 2.10358 2.10846 2.11965 2.12710 2.14829 2.15887 2.16300 2.16725 2.17987 2.18386 2.20594 2.22385 2.23078 2.24562 2.25260 2.25702 2.26319 2.29752 2.31906 2.32379 2.33810 2.33849 2.35079 2.35372 2.39504 2.40133 2.41041 2.41947 2.42489 2.43035 2.43912 2.44900 2.46780 2.47262 2.49129 2.49914 2.52569 2.52881 2.53224 2.55974 2.57576 2.57630 2.58066 2.59069 2.60774 2.62435 2.62929 2.63651 2.65439 2.66884 2.67358 2.67794 2.69062 2.69559 2.70375 2.70776 2.71402 2.72541 2.72851 2.73670 2.73890 2.73961 2.74516 2.75606 2.76315 2.77324 2.78677 2.79002 2.79529 2.80303 2.80478 2.81548 2.81965 2.82354 2.82777 2.83170 2.83477 2.84290 2.84988 2.85585 2.86107 2.87094 2.88517 2.88644 2.90282 2.90634 2.91329 2.91627 2.92313 2.94034 2.96121 2.97212 2.98710 2.99413 2.99941 3.00460 3.02145 3.03831 3.04406 3.05563 3.06480 3.07380 3.09380 3.09804 3.10366 3.10495 3.12186 3.12406 3.13558 3.14768 3.14946 3.15765 3.17699 3.18758 3.19425 3.21945 3.24383 3.24693 3.25493 3.26331 3.27091 3.28835 3.33619 3.33940 3.34464 3.35559 3.35948 3.36652 3.38385 3.40024 3.41079 3.42298 3.43658 3.48786 3.52938 3.54823 3.55417 3.57514 3.59293 3.60012 3.60305 3.61145 3.65622 3.67534 3.72817 3.75009 3.75800 3.80057 3.80350 3.82082 3.84924 3.86754 3.88748 3.89958 3.98980 3.99806 4.01686 4.02232 4.02633 4.03262 4.03662 4.06130 4.08391 4.09049 4.11272 4.12426 4.14499 4.16391 4.17547 4.17824 4.19684 4.24085 4.29104 4.34265 4.40335 4.47080 4.59902 4.64964 4.82477 4.84253 4.91177 5.08922 5.11927 5.12714 5.15669 5.20483 5.26036 5.26659 5.38514 5.44445 5.45811 5.48466 5.64440 5.79730 5.85244 5.90446 5.96878 23.55548 23.58936 23.74990 23.80145 23.87261 23.92246 23.93107 23.93518 23.94298 23.94478 23.95689 23.96867 23.97865 24.03339 24.04425 24.08181 24.09107 24.11722 24.17261 24.17464 24.20519 24.46565 35.63945 35.68749 35.89311 49.92761 49.95221 49.97004 49.98954 50.04587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.021105 0.042083 0.012147 -0.053694 -0.342658 -0.023371 0.058465 -0.255244 1.001590 -0.333329 0.913547 -0.176560 -0.316995 -0.266616 -0.186514 -0.382726 -0.875766 -0.592786 -0.039512 -0.532904 -0.910748 1.788592 0.146383 0.137423 -0.180560 -0.211910 0.052880 -0.266129 -0.268142 -1.026757 0.165659 0.168437 0.167143 0.172161 0.204815 0.202404 0.182260 0.180870 0.184045 0.180587 0.188662 0.184946 0.193611 0.184443 0.187525 0.184574 0.178777 -0.00000 -5.9145 -2.4335 4.6485 7.9065 -126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278 27.6255 -15.3973 -12.2282 10.6842 20.9369 2.0278 -162.3544 -28.5647 51.2144 1.0767 -56.6121 -41.6748 -22.6429 36.1382 13.2700 17.8896 -9018.3149 -2602.3748 -1603.4542 75.6115 267.9412 146.6941 -15.2346 117.8879 89.8861 -2082.4547 -2301.3470 -621.0785 -60.6609 65.4534 8.6234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-04-29T00:00:00.000 0 Wavefunction azoxystrobin_Z CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3568971 RMSD=1.627e-10 Dipole=-2.5623528,0.3633446,-1.725809 Quadrupole=19.4840381,-12.8302529,-6.6537852,-6.6222954,-16.928954,0.8628546 PG=C01 [X(C22H17N3O5)] 0 1.9003488289 1.4522800847 -1.640398314 0 -2.6306428905 0.3655411358 -1.0970320923 0 0.5868938863 -1.4851052202 1.4726212456 0 0.9180001385 -2.4632307425 -0.9993346327 0 2.3399088838 -0.3964505432 2.3679270896 0 0.827655584 1.9473268752 0.3615694226 0 -1.4717585081 1.3818673543 0.6479861901 0 -2.2341412458 -2.9072070901 0.1621542207 0 3.411155678 0.1674748547 -0.2212651177 0 3.1453280974 1.2990957807 -1.0075185264 0 2.344589171 -0.8458453539 0.0289573998 0 4.6926042363 0.0519202368 0.3274238455 0 4.1109969595 2.2616275864 -1.2681246576 0 5.6732984674 1.0111611309 0.0820020334 0 5.3842121823 2.1142090579 -0.721321729 0 0.7716329456 1.4493893669 -0.8752700754 0 1.7887292743 -0.8912261395 1.3916258351 0 1.897182475 -1.5598727001 -1.0319907176 0 -0.3836836891 0.9335391945 -1.4413277761 0 -1.4860137417 0.9174871303 -0.5986638492 0 -3.7393673958 0.2328588748 -0.2597067351 0 -3.9392816884 -0.9840262517 0.4056847811 0 -4.6634984227 1.2591572307 -0.1638446624 0 -5.0881261857 -1.1569401791 1.1935212112 0 -5.8011302945 1.0774446646 0.6210246672 0 -6.0116275226 -0.1245858792 1.2995685595 0 -0.30293341 1.8755210124 1.0616120612 0 -0.0599691708 -1.4678182191 2.766159564 0 0.5311091117 -3.0160494764 -2.2800880675 0 -2.9899557546 -2.0381356116 0.2714988131 0 4.9175782961 -0.809926595 0.9445015851 0 3.8549231993 3.1130421987 -1.8867469213 0 6.6609678308 0.8942834663 0.512451438 0 6.1429832322 2.8622734159 -0.9191253523 0 2.3623706146 -1.4025998744 -2.0029321889 0 -0.405800008 0.5145812395 -2.4367064231 0 -4.4827430658 2.1845939359 -0.695774009 0 -5.2420649803 -2.0976269606 1.7069039262 0 -6.5255090541 1.879053255 0.7012383743 0 -6.8980129052 -0.2588121138 1.9070123037 0 -0.2731827358 2.2638204124 2.0731257981 0 -0.1903021051 -0.4400698125 3.1075442956 0 -1.0263239934 -1.9400967143 2.6065202229 0 0.5265438563 -2.032035037 3.4924831195 0 0.1078627417 -2.2304355717 -2.9092515642 0 -0.2237221656 -3.7685827661 -2.0644513671 0 1.3923014045 -3.4768862547 -2.7686754318 Gaussian 16 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9003,1.4523,-1.6404;-2.6306,.3655,-1.097;.5869,-1.4851,1.4726;.918,-2.4632,-.9993;2.3399,-.3965,2.3679;.8277,1.9473,.3616;-1.4718,1.3819,.648;-2.2341,-2.9072,.1622;3.4112,.1675,-.2213;3.1453,1.2991,-1.0075;2.3446,-.8458,.029;4.6926,.0519,.3274;4.111,2.2616,-1.2681;5.6733,1.0112,.082;5.3842,2.1142,-.7213;.7716,1.4494,-.8753;1.7887,-.8912,1.3916;1.8972,-1.5599,-1.032;-.3837,.9335,-1.4413;-1.486,.9175,-.5987;-3.7394,.2329,-.2597;-3.9393,-.984,.4057;-4.6635,1.2592,-.1638;-5.0881,-1.1569,1.1935;-5.8011,1.0774,.621;-6.0116,-.1246,1.2996;-.3029,1.8755,1.0616;-.06,-1.4678,2.7662;.5311,-3.016,-2.2801;-2.99,-2.0381,.2715;4.9176,-.8099,.9445;3.8549,3.113,-1.8867;6.661,.8943,.5125;6.143,2.8623,-.9191;2.3624,-1.4026,-2.0029;-.4058,.5146,-2.4367;-4.4827,2.1846,-.6958;-5.2421,-2.0976,1.7069;-6.5255,1.8791,.7012;-6.898,-.2588,1.907;-.2732,2.2638,2.0731;-.1903,-.4401,3.1075;-1.0263,-1.9401,2.6065;.5265,-2.032,3.4925;.1079,-2.2304,-2.9093;-.2237,-3.7686,-2.0645;1.3923,-3.4769,-2.7687; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/wate #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 azoxystrobin_Z CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2914.1716300822 47 47 47 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 -0.0568570250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.691070 0.000000 4.477085 4.514483 0.000000 4.087444 4.539203 2.678979 0.000000 4.435954 6.106796 2.249401 4.199030 0.000000 2.324568 4.073008 3.615798 4.616627 3.435939 0.000000 4.075877 2.328309 3.624583 4.817613 4.544163 2.385180 0.000000 6.272825 3.528972 3.420225 3.388535 5.664915 5.742897 4.383312 0.000000 2.438688 6.108153 3.684661 3.706997 2.858233 3.190931 5.106192 6.439725 0.000000 1.404982 5.851613 4.521997 4.372203 3.862280 2.768792 4.905613 6.928189 1.403362 0.000000 2.874975 5.242923 2.362692 2.389242 2.381755 3.195861 4.462108 5.023119 1.492311 2.513213 0.000000 3.691886 7.467087 4.531091 4.725876 3.146405 4.304830 6.314340 7.534159 1.398758 2.394072 2.531450 0.000000 2.383400 7.005293 5.828293 5.708920 4.839732 3.678997 5.967631 8.308028 2.443597 1.388128 3.802500 2.786907 0.000000 4.170899 8.412038 5.834096 5.987783 4.279989 4.943159 7.177019 8.825397 2.433324 2.767778 3.812033 1.393605 2.413979 0.000000 3.663353 8.211997 6.386134 6.401351 5.011452 4.686439 7.029627 9.167031 2.816520 2.399775 4.308613 2.414793 1.393486 1.394853 0.000000 1.363609 3.577623 3.762709 3.917322 4.047832 1.334486 2.712503 5.393594 3.006345 2.382122 2.925734 4.332829 3.459106 5.013456 4.662786 0.000000 3.833752 5.225297 1.343004 2.990996 1.225466 3.168921 4.043604 4.664683 2.520820 3.520478 1.472381 3.233348 4.733676 4.519300 5.140495 3.413471 0.000000 3.072985 4.920635 2.827636 1.332637 3.620635 3.922543 4.777648 4.506565 2.435800 3.119642 1.354850 3.501466 4.422737 4.702153 5.074916 3.216688 2.516499 0.000000 2.350644 2.343072 3.909343 3.664394 4.867982 2.396987 2.397944 4.554852 4.059090 3.574318 3.573712 5.447424 4.689986 6.246086 5.931358 1.386102 4.009336 3.403970 0.000000 3.583108 1.364988 3.789409 4.167622 5.016451 2.708447 1.330409 3.970746 4.968623 4.664988 4.263422 6.307310 5.794948 7.192206 6.974754 2.335894 4.237527 4.215578 1.387614 0.000000 5.932933 1.395704 4.966779 5.432037 6.652675 4.917630 2.699292 3.507661 7.150925 7.006791 6.185585 8.454325 8.170742 9.450968 9.326965 4.712535 5.877952 5.964981 3.625989 2.379330 0.000000 6.650062 2.406663 4.677146 5.268331 6.604837 5.596291 3.427074 2.581750 7.466455 7.576377 6.296670 8.694180 8.839847 9.822792 9.889224 5.454821 5.812986 6.038445 4.441935 3.262360 1.401257 0.000000 6.730646 2.408711 6.146187 6.760721 7.628802 5.558994 3.295653 4.833906 8.148319 7.854372 7.319939 9.446450 8.900346 10.342694 10.099425 5.484794 6.976738 7.193271 4.478259 3.225247 1.384376 2.425021 0.000000 7.979844 3.688334 5.691348 6.525992 7.558656 6.732391 4.452108 3.503196 8.717424 8.869411 7.529824 9.893137 10.117815 11.033784 11.137186 6.738667 6.884838 7.342329 5.783106 4.526631 2.421273 1.403720 2.803619 0.000000 8.035379 3.675665 6.935325 7.765865 8.455800 6.690651 4.340145 5.367627 9.295360 9.096175 8.390610 10.547813 10.159795 11.487274 11.313207 6.751182 7.878798 8.303729 5.798511 4.487032 2.395805 2.786129 1.394003 2.414250 0.000000 8.586576 4.173125 6.739543 7.666417 8.423981 7.207528 4.827460 4.827639 9.549193 9.549835 8.482984 10.749735 10.712357 11.802961 11.788187 7.295200 7.838481 8.369319 6.348692 5.017009 2.778898 2.415012 2.423587 1.389193 1.396284 0.000000 3.512043 3.515397 3.500647 4.956102 3.721952 1.331708 1.334516 5.235750 4.284583 4.062521 3.934665 5.368421 5.005950 6.117361 5.964851 2.255614 3.484085 4.585369 2.675548 2.252559 4.031538 4.672289 4.571234 5.666683 5.573259 6.053614 0.000000 5.638047 4.989371 1.446365 4.015746 2.658163 4.270029 3.821062 3.685066 4.862880 5.671895 3.696083 5.553737 6.897911 6.798559 7.391384 4.739375 2.374760 4.273741 4.855333 4.364095 5.058274 4.566723 6.100312 5.277518 6.636332 6.275141 3.760642 0.000000 4.716989 4.778227 4.053360 1.447627 5.633658 5.630400 5.650378 3.690935 4.761118 5.203273 3.651053 5.790475 6.457054 6.945503 7.232006 4.687378 4.424700 2.354645 4.140002 4.729554 5.733613 5.597043 7.052647 6.862802 8.079010 7.998869 5.982478 5.311404 0.000000 6.305032 2.789201 3.813449 4.131325 5.957986 5.519618 3.760729 1.156934 6.788355 7.100331 5.471540 7.961984 8.442863 9.186190 9.399699 5.256183 5.040428 5.080545 4.307816 3.428517 2.449737 1.424911 3.723226 2.455392 4.210904 3.721438 4.812596 3.890169 4.456996 0.000000 4.571976 7.907289 4.414703 4.744317 2.973463 4.966863 6.761324 7.493847 2.140942 3.376274 2.731261 1.083595 3.870495 2.152064 3.397541 5.060132 3.161681 3.686697 6.069204 6.809648 8.802285 8.874942 9.864409 10.014817 10.888412 10.956428 5.871889 5.341090 5.874187 8.030599 0.000000 2.576661 7.087664 6.565693 6.364577 5.719620 3.946919 6.147794 8.804437 3.412789 2.137047 4.650142 3.869720 1.083132 3.405931 2.166704 3.646574 5.572347 5.138043 4.786901 5.916522 8.283475 9.098947 8.886438 10.377810 10.181942 10.862029 5.245193 7.613160 6.983425 8.834310 4.953270 0.000000 5.254485 9.444789 6.593769 6.822029 4.876508 5.929519 8.148457 9.679721 3.409966 3.851481 4.678989 2.149015 3.397416 1.083715 2.154187 6.076033 5.263051 5.576902 7.310671 8.222434 10.449913 10.765906 11.350509 11.946237 12.463917 12.737830 7.054100 7.471929 7.788719 10.089473 2.475966 4.307311 0.000000 4.528605 9.123697 7.449180 7.461091 5.990607 5.543466 7.914021 10.228992 3.900235 3.381904 5.392291 3.399348 2.147451 2.156264 1.083725 5.554239 6.195794 6.131471 6.825694 7.879498 10.247415 10.872038 10.950821 12.114255 12.174544 12.711353 6.815192 8.414727 8.240147 10.432745 4.296484 2.496877 2.488113 0.000000 2.914659 5.373747 3.903664 2.053863 4.485226 4.378153 5.429657 5.298996 2.596040 2.983795 2.106862 3.602246 4.126039 4.597329 4.810613 3.454839 3.480459 1.088054 3.648802 4.707954 6.553226 6.759250 7.734987 8.110953 8.926282 9.091957 5.219325 5.349413 2.456329 5.850157 3.945594 4.757335 5.484594 5.801449 0.000000 2.613754 2.601320 4.501892 3.561720 5.608333 3.377058 3.376949 4.669641 4.426942 3.907499 3.936356 5.817920 4.981888 6.598933 6.247047 2.167556 4.631240 3.402986 1.080182 2.169699 3.991412 4.776034 4.883471 6.156031 6.227048 6.767096 3.755126 5.578469 3.656184 4.530850 6.444008 5.020779 7.666871 7.120483 3.395072 0.000000 6.494033 2.626830 6.623432 7.131792 7.911804 5.419834 3.393536 5.631935 8.161346 7.685620 7.504749 9.475348 8.613123 10.253149 9.867239 5.308598 7.290355 7.405236 4.350089 3.255054 2.133549 3.398340 1.082615 3.886100 2.167460 3.413384 4.544749 6.699704 7.395638 4.582082 10.001185 8.473318 11.283040 10.649657 7.837870 4.737220 0.000000 8.649876 4.555083 5.865734 6.738234 7.798543 7.417081 5.238645 3.476964 9.150232 9.447443 7.870183 10.257737 10.739351 11.465166 11.685615 7.444025 7.140509 7.665480 6.534769 5.339895 3.399533 2.151865 3.886186 1.082659 3.401877 2.156627 6.371603 5.326612 7.075955 2.671315 10.269264 11.082445 12.331279 12.693146 8.489605 6.883502 4.968586 0.000000 8.755597 4.549118 7.905623 8.783690 9.303301 7.361322 5.078427 6.450949 10.125108 9.837748 9.303530 11.372081 10.824048 12.245309 11.996684 7.477852 8.790770 9.261319 6.573173 5.292529 3.375790 3.869515 2.144697 3.394947 1.083391 2.153287 6.233003 7.567606 9.090995 5.294259 11.757297 10.769112 13.224545 12.809489 9.852725 7.011371 2.493570 4.297974 0.000000 9.639664 5.255906 7.597126 8.625333 9.250437 8.181772 5.806997 5.640055 10.535191 10.573092 9.449730 11.701883 11.731684 12.766415 12.782505 8.335617 8.724968 9.364078 7.420887 6.078802 3.861794 3.396176 3.403782 2.142754 2.154646 1.082905 6.983205 6.997047 8.962479 4.594976 11.867533 11.890654 13.679195 13.703861 10.116848 7.849513 4.310250 2.482629 2.482563 0.000000 4.378710 4.383034 3.892914 5.762286 3.740615 2.059475 2.060448 5.851213 4.820088 4.701838 4.549876 5.709555 5.512258 6.394870 6.311691 3.232333 3.830175 5.382645 3.759421 3.228317 4.645573 5.173891 5.028743 5.971515 5.837319 6.263595 1.083892 3.801432 6.890166 5.397550 6.137240 5.782995 7.238355 7.104850 6.083011 4.839009 5.039194 6.621641 6.412621 7.090814 0.000000 5.522207 4.927751 2.090241 4.710411 2.636457 3.778396 3.318284 4.351938 4.941718 5.575381 4.008494 5.640381 6.704239 6.755871 7.229092 4.512005 2.657910 4.769413 4.755674 4.154252 4.938327 4.653040 5.796451 5.307171 6.321948 6.103780 3.092003 1.090778 6.015205 4.293603 5.559316 7.343800 7.446805 8.199393 5.793062 5.629966 6.307071 5.498145 7.162645 6.816709 2.896189 0.000000 6.173326 4.648237 2.023664 4.129922 3.710969 4.856862 3.881973 2.892931 5.668285 6.399713 4.382268 6.470591 7.685013 7.743904 8.282928 5.181132 3.240466 4.682972 5.005581 4.318600 4.505286 3.773999 5.580250 4.371286 5.987197 5.464197 4.179590 1.087370 5.240440 3.052505 6.274517 8.339678 8.456553 9.321583 5.746234 5.643105 6.313878 4.313537 6.961109 6.147582 4.304027 1.788865 0.000000 6.354075 6.064639 2.093470 4.529414 2.688504 5.072338 4.872279 4.413434 5.191412 6.180977 4.087584 5.631743 7.344878 6.883423 7.651433 5.590854 2.703361 4.751047 5.828004 5.430244 6.116099 5.529036 7.151029 6.129889 7.612726 7.155063 4.676127 1.090818 5.855842 4.768705 5.221776 8.153898 7.421259 8.657998 5.828039 6.519955 7.772671 6.038994 8.533411 7.796286 4.594400 1.787848 1.790190 0.000000 4.287819 4.186006 4.470548 2.087654 6.016157 5.354444 5.310167 3.921293 4.887432 5.029948 3.943743 6.058471 6.236747 7.101382 7.176548 4.256616 4.807946 2.678699 3.522379 4.217662 5.281012 5.377892 6.517699 6.706969 7.636827 7.719905 5.726726 5.728878 1.091867 4.444168 6.324763 6.605962 8.025902 8.143646 2.567008 2.832360 6.742821 7.067408 8.597974 8.727313 6.720686 6.284596 5.638654 6.418478 0.000000 5.652336 4.880589 4.287453 2.035177 6.131024 6.297825 5.953322 3.121142 5.665882 6.176485 4.418255 6.669901 7.469094 7.888477 8.237728 5.443539 4.926826 3.231503 4.745927 5.069632 5.623913 5.259345 6.971520 6.410732 7.861504 7.622020 6.452477 5.353049 1.087463 4.012874 6.651347 8.001480 8.705269 9.263637 3.505643 4.303164 7.446667 6.496074 8.902660 8.522744 7.315181 6.150582 5.079912 5.870095 1.785926 0.000000 5.082106 5.808848 4.754416 2.093568 6.063970 6.288032 6.594233 4.697380 4.883282 5.383752 3.956764 5.738493 6.524837 6.826117 7.168497 5.313982 4.914357 2.635511 4.936378 5.683675 6.811105 6.687054 8.117140 7.942109 9.163921 9.088822 6.796557 6.064639 1.092127 5.524205 5.773035 7.090096 7.591559 8.134787 2.414552 4.390351 8.418160 8.120836 10.169470 10.047257 7.692372 6.801239 6.091322 6.483767 1.795323 1.786771 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2031,-1.4775,1.2532;-2.453,-.9058,1.2478;.2722,1.7256,-1.2078;.7261,2.3322,1.3618;2.0432,1.0261,-2.4053;1.0062,-1.7807,-.7164;-1.3593,-1.4752,-.7272;-2.553,2.5491,.5353;3.4152,.199,-.0382;3.3561,-1.0678,.5627;2.2215,1.0946,-.0312;4.6166,.563,-.6551;4.4452,-1.9283,.5822;5.7187,-.2898,-.6511;5.6351,-1.5344,-.0268;1.0131,-1.4971,.5876;1.5358,1.2848,-1.3202;1.8,1.5677,1.1663;-.1335,-1.2296,1.3191;-1.3064,-1.2207,.5776;-3.6449,-.7843,.5318;-4.0445,.4873,.0995;-4.4516,-1.8918,.3338;-5.2758,.6352,-.558;-5.6726,-1.7344,-.3202;-6.0822,-.4766,-.7671;-.1872,-1.7434,-1.3061;-.4898,1.8318,-2.4326;.4038,2.6203,2.7434;-3.2123,1.6191,.3379;4.6821,1.5336,-1.1324;4.348,-2.8929,1.0652;6.6408,.0192,-1.1293;6.4893,-2.2013,-.017;2.3711,1.3187,2.0583;-.1073,-.9806,2.3698;-4.1168,-2.8593,.6858;-5.584,1.6181,-.8913;-6.3057,-2.5989,-.4798;-7.0323,-.3617,-1.2738;-.2109,-1.9589,-2.3681;-.5349,.8633,-2.9324;-1.4836,2.1453,-2.1223;-.0435,2.5745,-3.0952;.1348,1.6971,3.2605;-.4487,3.2949,2.7164;1.2501,3.1038,3.2361; 0.3326109 0.1048921 0.0973230 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= 762 RedAO= T EigKep= 1.15D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.80D-07 NBFU= 759 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= 785 785 785 785 785 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.35689706634 -1389.35689706634 -0.000000000001 -1389.35689707 2 1.383750680512e+03 -9.072382077117e+03 3.385143888824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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 4.3124 287.50 0.0193 0.000 105 106 0.66079 105 107 -0.21829 -1389.19841850 2 Singlet-A 4.4389 279.31 0.0670 0.000 104 106 -0.11371 104 107 0.19827 105 106 0.23292 105 107 0.60890 3 Singlet-A 4.6187 268.44 0.0186 0.000 104 106 -0.38945 104 107 0.52145 105 107 -0.22397 4 Singlet-A 4.7097 263.26 0.0253 0.000 105 108 0.63834 105 109 -0.20136 5 Singlet-A 4.7341 261.90 0.0073 0.000 103 106 0.10882 104 106 0.54218 104 107 0.37685 105 109 -0.12890 6 Singlet-A 4.8452 255.89 0.0593 0.000 100 106 -0.11075 101 106 0.21399 101 110 -0.19598 102 106 0.50654 102 110 0.10665 103 106 -0.29007 7 Singlet-A 4.9195 252.03 0.0287 0.000 102 107 -0.11085 103 107 -0.15697 104 107 0.10574 105 108 0.16213 105 109 0.61815 105 110 0.11423 8 Singlet-A 5.0329 246.35 0.0479 0.000 99 107 0.14150 99 108 0.11717 103 107 0.36162 104 108 0.41660 105 111 -0.25012 105 112 -0.12165 9 Singlet-A 5.0694 244.57 0.1071 0.000 100 106 -0.18752 101 106 -0.10543 102 106 0.15808 102 107 -0.19947 103 106 0.25456 103 107 -0.25465 104 108 0.37668 105 108 -0.11357 105 109 -0.13025 105 111 0.20379 10 Singlet-A 5.1135 242.47 0.0285 0.000 100 106 0.39962 101 106 0.25798 103 106 -0.15050 103 107 -0.20006 104 108 0.21785 104 109 -0.31361 PT34785.400S 2022-04-29T04:47:27.000 -19.19451 -19.18422 -19.17671 -19.17274 -19.11735 -14.33014 -14.32867 -14.32863 -10.31294 -10.29971 -10.29593 -10.26662 -10.25773 -10.25511 -10.24782 -10.23119 -10.22930 -10.21977 -10.21607 -10.20341 -10.19943 -10.19705 -10.19410 -10.19406 -10.19113 -10.19057 -10.18226 -10.18205 -10.18162 -10.17784 -1.12002 -1.11433 -1.10882 -1.09002 -1.02380 -1.00162 -0.93095 -0.90775 -0.88583 -0.87425 -0.82251 -0.81685 -0.79306 -0.77567 -0.75812 -0.75303 -0.73365 -0.70200 -0.68699 -0.68467 -0.66129 -0.64372 -0.62962 -0.62173 -0.60910 -0.58804 -0.57489 -0.55753 -0.55330 -0.53617 -0.52559 -0.51280 -0.51252 -0.50428 -0.49744 -0.49076 -0.48410 -0.48264 -0.48138 -0.47511 -0.47061 -0.45855 -0.45367 -0.45166 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4.08391 4.09049 4.11272 4.12426 4.14499 4.16391 4.17547 4.17824 4.19684 4.24085 4.29104 4.34265 4.40335 4.47080 4.59902 4.64964 4.82477 4.84253 4.91177 5.08922 5.11927 5.12714 5.15669 5.20483 5.26036 5.26659 5.38514 5.44445 5.45811 5.48466 5.64440 5.79730 5.85244 5.90446 5.96878 23.55548 23.58936 23.74990 23.80145 23.87261 23.92246 23.93107 23.93518 23.94298 23.94478 23.95689 23.96867 23.97865 24.03339 24.04425 24.08181 24.09107 24.11722 24.17261 24.17464 24.20519 24.46565 35.63945 35.68749 35.89311 49.92761 49.95221 49.97004 49.98954 50.04587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.021105 0.042083 0.012147 -0.053694 -0.342658 -0.023371 0.058465 -0.255244 1.001590 -0.333329 0.913547 -0.176560 -0.316995 -0.266616 -0.186514 -0.382726 -0.875766 -0.592786 -0.039512 -0.532904 -0.910748 1.788592 0.146383 0.137423 -0.180560 -0.211910 0.052880 -0.266129 -0.268142 -1.026757 0.165659 0.168437 0.167143 0.172161 0.204815 0.202404 0.182260 0.180870 0.184045 0.180587 0.188662 0.184946 0.193611 0.184443 0.187525 0.184574 0.178777 -0.00000 -5.9145 -2.4335 4.6485 7.9065 -126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278 27.6255 -15.3973 -12.2282 10.6842 20.9369 2.0278 -162.3544 -28.5647 51.2144 1.0767 -56.6121 -41.6748 -22.6429 36.1382 13.2700 17.8896 -9018.3149 -2602.3748 -1603.4542 75.6115 267.9412 146.6941 -15.2346 117.8879 89.8861 -2082.4547 -2301.3470 -621.0785 -60.6609 65.4534 8.6234 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES APULGAR 2022-04-29T00:00:00.000 0 Electronicspectrum azoxystrobin_Z CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3568971 RMSD=2.177e-10 PG=C01 [X(C22H17N3O5)] 0 1.9003488289 1.4522800847 -1.640398314 0 -2.6306428905 0.3655411358 -1.0970320923 0 0.5868938863 -1.4851052202 1.4726212456 0 0.9180001385 -2.4632307425 -0.9993346327 0 2.3399088838 -0.3964505432 2.3679270896 0 0.827655584 1.9473268752 0.3615694226 0 -1.4717585081 1.3818673543 0.6479861901 0 -2.2341412458 -2.9072070901 0.1621542207 0 3.411155678 0.1674748547 -0.2212651177 0 3.1453280974 1.2990957807 -1.0075185264 0 2.344589171 -0.8458453539 0.0289573998 0 4.6926042363 0.0519202368 0.3274238455 0 4.1109969595 2.2616275864 -1.2681246576 0 5.6732984674 1.0111611309 0.0820020334 0 5.3842121823 2.1142090579 -0.721321729 0 0.7716329456 1.4493893669 -0.8752700754 0 1.7887292743 -0.8912261395 1.3916258351 0 1.897182475 -1.5598727001 -1.0319907176 0 -0.3836836891 0.9335391945 -1.4413277761 0 -1.4860137417 0.9174871303 -0.5986638492 0 -3.7393673958 0.2328588748 -0.2597067351 0 -3.9392816884 -0.9840262517 0.4056847811 0 -4.6634984227 1.2591572307 -0.1638446624 0 -5.0881261857 -1.1569401791 1.1935212112 0 -5.8011302945 1.0774446646 0.6210246672 0 -6.0116275226 -0.1245858792 1.2995685595 0 -0.30293341 1.8755210124 1.0616120612 0 -0.0599691708 -1.4678182191 2.766159564 0 0.5311091117 -3.0160494764 -2.2800880675 0 -2.9899557546 -2.0381356116 0.2714988131 0 4.9175782961 -0.809926595 0.9445015851 0 3.8549231993 3.1130421987 -1.8867469213 0 6.6609678308 0.8942834663 0.512451438 0 6.1429832322 2.8622734159 -0.9191253523 0 2.3623706146 -1.4025998744 -2.0029321889 0 -0.405800008 0.5145812395 -2.4367064231 0 -4.4827430658 2.1845939359 -0.695774009 0 -5.2420649803 -2.0976269606 1.7069039262 0 -6.5255090541 1.879053255 0.7012383743 0 -6.8980129052 -0.2588121138 1.9070123037 0 -0.2731827358 2.2638204124 2.0731257981 0 -0.1903021051 -0.4400698125 3.1075442956 0 -1.0263239934 -1.9400967143 2.6065202229 0 0.5265438563 -2.032035037 3.4924831195 0 0.1078627417 -2.2304355717 -2.9092515642 0 -0.2237221656 -3.7685827661 -2.0644513671 0 1.3923014045 -3.4768862547 -2.7686754318 Gaussian 16 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9003,1.4523,-1.6404;-2.6306,.3655,-1.097;.5869,-1.4851,1.4726;.918,-2.4632,-.9993;2.3399,-.3965,2.3679;.8277,1.9473,.3616;-1.4718,1.3819,.648;-2.2341,-2.9072,.1622;3.4112,.1675,-.2213;3.1453,1.2991,-1.0075;2.3446,-.8458,.029;4.6926,.0519,.3274;4.111,2.2616,-1.2681;5.6733,1.0112,.082;5.3842,2.1142,-.7213;.7716,1.4494,-.8753;1.7887,-.8912,1.3916;1.8972,-1.5599,-1.032;-.3837,.9335,-1.4413;-1.486,.9175,-.5987;-3.7394,.2329,-.2597;-3.9393,-.984,.4057;-4.6635,1.2592,-.1638;-5.0881,-1.1569,1.1935;-5.8011,1.0774,.621;-6.0116,-.1246,1.2996;-.3029,1.8755,1.0616;-.06,-1.4678,2.7662;.5311,-3.016,-2.2801;-2.99,-2.0381,.2715;4.9176,-.8099,.9445;3.8549,3.113,-1.8867;6.661,.8943,.5125;6.143,2.8623,-.9191;2.3624,-1.4026,-2.0029;-.4058,.5146,-2.4367;-4.4827,2.1846,-.6958;-5.2421,-2.0976,1.7069;-6.5255,1.8791,.7012;-6.898,-.2588,1.907;-.2732,2.2638,2.0731;-.1903,-.4401,3.1075;-1.0263,-1.9401,2.6065;.5265,-2.032,3.4925;.1079,-2.2304,-2.9093;-.2237,-3.7686,-2.0645;1.3923,-3.4769,-2.7687; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/wate #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 azoxystrobin_Z CONF82 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1503 A 1323 A 1323 1927 1503 105 105 2914.1716300822 47 47 47 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 -0.0568570250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.691070 0.000000 4.477085 4.514483 0.000000 4.087444 4.539203 2.678979 0.000000 4.435954 6.106796 2.249401 4.199030 0.000000 2.324568 4.073008 3.615798 4.616627 3.435939 0.000000 4.075877 2.328309 3.624583 4.817613 4.544163 2.385180 0.000000 6.272825 3.528972 3.420225 3.388535 5.664915 5.742897 4.383312 0.000000 2.438688 6.108153 3.684661 3.706997 2.858233 3.190931 5.106192 6.439725 0.000000 1.404982 5.851613 4.521997 4.372203 3.862280 2.768792 4.905613 6.928189 1.403362 0.000000 2.874975 5.242923 2.362692 2.389242 2.381755 3.195861 4.462108 5.023119 1.492311 2.513213 0.000000 3.691886 7.467087 4.531091 4.725876 3.146405 4.304830 6.314340 7.534159 1.398758 2.394072 2.531450 0.000000 2.383400 7.005293 5.828293 5.708920 4.839732 3.678997 5.967631 8.308028 2.443597 1.388128 3.802500 2.786907 0.000000 4.170899 8.412038 5.834096 5.987783 4.279989 4.943159 7.177019 8.825397 2.433324 2.767778 3.812033 1.393605 2.413979 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4.917630 2.699292 3.507661 7.150925 7.006791 6.185585 8.454325 8.170742 9.450968 9.326965 4.712535 5.877952 5.964981 3.625989 2.379330 0.000000 6.650062 2.406663 4.677146 5.268331 6.604837 5.596291 3.427074 2.581750 7.466455 7.576377 6.296670 8.694180 8.839847 9.822792 9.889224 5.454821 5.812986 6.038445 4.441935 3.262360 1.401257 0.000000 6.730646 2.408711 6.146187 6.760721 7.628802 5.558994 3.295653 4.833906 8.148319 7.854372 7.319939 9.446450 8.900346 10.342694 10.099425 5.484794 6.976738 7.193271 4.478259 3.225247 1.384376 2.425021 0.000000 7.979844 3.688334 5.691348 6.525992 7.558656 6.732391 4.452108 3.503196 8.717424 8.869411 7.529824 9.893137 10.117815 11.033784 11.137186 6.738667 6.884838 7.342329 5.783106 4.526631 2.421273 1.403720 2.803619 0.000000 8.035379 3.675665 6.935325 7.765865 8.455800 6.690651 4.340145 5.367627 9.295360 9.096175 8.390610 10.547813 10.159795 11.487274 11.313207 6.751182 7.878798 8.303729 5.798511 4.487032 2.395805 2.786129 1.394003 2.414250 0.000000 8.586576 4.173125 6.739543 7.666417 8.423981 7.207528 4.827460 4.827639 9.549193 9.549835 8.482984 10.749735 10.712357 11.802961 11.788187 7.295200 7.838481 8.369319 6.348692 5.017009 2.778898 2.415012 2.423587 1.389193 1.396284 0.000000 3.512043 3.515397 3.500647 4.956102 3.721952 1.331708 1.334516 5.235750 4.284583 4.062521 3.934665 5.368421 5.005950 6.117361 5.964851 2.255614 3.484085 4.585369 2.675548 2.252559 4.031538 4.672289 4.571234 5.666683 5.573259 6.053614 0.000000 5.638047 4.989371 1.446365 4.015746 2.658163 4.270029 3.821062 3.685066 4.862880 5.671895 3.696083 5.553737 6.897911 6.798559 7.391384 4.739375 2.374760 4.273741 4.855333 4.364095 5.058274 4.566723 6.100312 5.277518 6.636332 6.275141 3.760642 0.000000 4.716989 4.778227 4.053360 1.447627 5.633658 5.630400 5.650378 3.690935 4.761118 5.203273 3.651053 5.790475 6.457054 6.945503 7.232006 4.687378 4.424700 2.354645 4.140002 4.729554 5.733613 5.597043 7.052647 6.862802 8.079010 7.998869 5.982478 5.311404 0.000000 6.305032 2.789201 3.813449 4.131325 5.957986 5.519618 3.760729 1.156934 6.788355 7.100331 5.471540 7.961984 8.442863 9.186190 9.399699 5.256183 5.040428 5.080545 4.307816 3.428517 2.449737 1.424911 3.723226 2.455392 4.210904 3.721438 4.812596 3.890169 4.456996 0.000000 4.571976 7.907289 4.414703 4.744317 2.973463 4.966863 6.761324 7.493847 2.140942 3.376274 2.731261 1.083595 3.870495 2.152064 3.397541 5.060132 3.161681 3.686697 6.069204 6.809648 8.802285 8.874942 9.864409 10.014817 10.888412 10.956428 5.871889 5.341090 5.874187 8.030599 0.000000 2.576661 7.087664 6.565693 6.364577 5.719620 3.946919 6.147794 8.804437 3.412789 2.137047 4.650142 3.869720 1.083132 3.405931 2.166704 3.646574 5.572347 5.138043 4.786901 5.916522 8.283475 9.098947 8.886438 10.377810 10.181942 10.862029 5.245193 7.613160 6.983425 8.834310 4.953270 0.000000 5.254485 9.444789 6.593769 6.822029 4.876508 5.929519 8.148457 9.679721 3.409966 3.851481 4.678989 2.149015 3.397416 1.083715 2.154187 6.076033 5.263051 5.576902 7.310671 8.222434 10.449913 10.765906 11.350509 11.946237 12.463917 12.737830 7.054100 7.471929 7.788719 10.089473 2.475966 4.307311 0.000000 4.528605 9.123697 7.449180 7.461091 5.990607 5.543466 7.914021 10.228992 3.900235 3.381904 5.392291 3.399348 2.147451 2.156264 1.083725 5.554239 6.195794 6.131471 6.825694 7.879498 10.247415 10.872038 10.950821 12.114255 12.174544 12.711353 6.815192 8.414727 8.240147 10.432745 4.296484 2.496877 2.488113 0.000000 2.914659 5.373747 3.903664 2.053863 4.485226 4.378153 5.429657 5.298996 2.596040 2.983795 2.106862 3.602246 4.126039 4.597329 4.810613 3.454839 3.480459 1.088054 3.648802 4.707954 6.553226 6.759250 7.734987 8.110953 8.926282 9.091957 5.219325 5.349413 2.456329 5.850157 3.945594 4.757335 5.484594 5.801449 0.000000 2.613754 2.601320 4.501892 3.561720 5.608333 3.377058 3.376949 4.669641 4.426942 3.907499 3.936356 5.817920 4.981888 6.598933 6.247047 2.167556 4.631240 3.402986 1.080182 2.169699 3.991412 4.776034 4.883471 6.156031 6.227048 6.767096 3.755126 5.578469 3.656184 4.530850 6.444008 5.020779 7.666871 7.120483 3.395072 0.000000 6.494033 2.626830 6.623432 7.131792 7.911804 5.419834 3.393536 5.631935 8.161346 7.685620 7.504749 9.475348 8.613123 10.253149 9.867239 5.308598 7.290355 7.405236 4.350089 3.255054 2.133549 3.398340 1.082615 3.886100 2.167460 3.413384 4.544749 6.699704 7.395638 4.582082 10.001185 8.473318 11.283040 10.649657 7.837870 4.737220 0.000000 8.649876 4.555083 5.865734 6.738234 7.798543 7.417081 5.238645 3.476964 9.150232 9.447443 7.870183 10.257737 10.739351 11.465166 11.685615 7.444025 7.140509 7.665480 6.534769 5.339895 3.399533 2.151865 3.886186 1.082659 3.401877 2.156627 6.371603 5.326612 7.075955 2.671315 10.269264 11.082445 12.331279 12.693146 8.489605 6.883502 4.968586 0.000000 8.755597 4.549118 7.905623 8.783690 9.303301 7.361322 5.078427 6.450949 10.125108 9.837748 9.303530 11.372081 10.824048 12.245309 11.996684 7.477852 8.790770 9.261319 6.573173 5.292529 3.375790 3.869515 2.144697 3.394947 1.083391 2.153287 6.233003 7.567606 9.090995 5.294259 11.757297 10.769112 13.224545 12.809489 9.852725 7.011371 2.493570 4.297974 0.000000 9.639664 5.255906 7.597126 8.625333 9.250437 8.181772 5.806997 5.640055 10.535191 10.573092 9.449730 11.701883 11.731684 12.766415 12.782505 8.335617 8.724968 9.364078 7.420887 6.078802 3.861794 3.396176 3.403782 2.142754 2.154646 1.082905 6.983205 6.997047 8.962479 4.594976 11.867533 11.890654 13.679195 13.703861 10.116848 7.849513 4.310250 2.482629 2.482563 0.000000 4.378710 4.383034 3.892914 5.762286 3.740615 2.059475 2.060448 5.851213 4.820088 4.701838 4.549876 5.709555 5.512258 6.394870 6.311691 3.232333 3.830175 5.382645 3.759421 3.228317 4.645573 5.173891 5.028743 5.971515 5.837319 6.263595 1.083892 3.801432 6.890166 5.397550 6.137240 5.782995 7.238355 7.104850 6.083011 4.839009 5.039194 6.621641 6.412621 7.090814 0.000000 5.522207 4.927751 2.090241 4.710411 2.636457 3.778396 3.318284 4.351938 4.941718 5.575381 4.008494 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6.038994 8.533411 7.796286 4.594400 1.787848 1.790190 0.000000 4.287819 4.186006 4.470548 2.087654 6.016157 5.354444 5.310167 3.921293 4.887432 5.029948 3.943743 6.058471 6.236747 7.101382 7.176548 4.256616 4.807946 2.678699 3.522379 4.217662 5.281012 5.377892 6.517699 6.706969 7.636827 7.719905 5.726726 5.728878 1.091867 4.444168 6.324763 6.605962 8.025902 8.143646 2.567008 2.832360 6.742821 7.067408 8.597974 8.727313 6.720686 6.284596 5.638654 6.418478 0.000000 5.652336 4.880589 4.287453 2.035177 6.131024 6.297825 5.953322 3.121142 5.665882 6.176485 4.418255 6.669901 7.469094 7.888477 8.237728 5.443539 4.926826 3.231503 4.745927 5.069632 5.623913 5.259345 6.971520 6.410732 7.861504 7.622020 6.452477 5.353049 1.087463 4.012874 6.651347 8.001480 8.705269 9.263637 3.505643 4.303164 7.446667 6.496074 8.902660 8.522744 7.315181 6.150582 5.079912 5.870095 1.785926 0.000000 5.082106 5.808848 4.754416 2.093568 6.063970 6.288032 6.594233 4.697380 4.883282 5.383752 3.956764 5.738493 6.524837 6.826117 7.168497 5.313982 4.914357 2.635511 4.936378 5.683675 6.811105 6.687054 8.117140 7.942109 9.163921 9.088822 6.796557 6.064639 1.092127 5.524205 5.773035 7.090096 7.591559 8.134787 2.414552 4.390351 8.418160 8.120836 10.169470 10.047257 7.692372 6.801239 6.091322 6.483767 1.795323 1.786771 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2031,-1.4775,1.2532;-2.453,-.9058,1.2478;.2722,1.7256,-1.2078;.7261,2.3322,1.3618;2.0432,1.0261,-2.4053;1.0062,-1.7807,-.7164;-1.3593,-1.4752,-.7272;-2.553,2.5491,.5353;3.4152,.199,-.0382;3.3561,-1.0678,.5627;2.2215,1.0946,-.0312;4.6166,.563,-.6551;4.4452,-1.9283,.5822;5.7187,-.2898,-.6511;5.6351,-1.5344,-.0268;1.0131,-1.4971,.5876;1.5358,1.2848,-1.3202;1.8,1.5677,1.1663;-.1335,-1.2296,1.3191;-1.3064,-1.2207,.5776;-3.6449,-.7843,.5318;-4.0445,.4873,.0995;-4.4516,-1.8918,.3338;-5.2758,.6352,-.558;-5.6726,-1.7344,-.3202;-6.0822,-.4766,-.7671;-.1872,-1.7434,-1.3061;-.4898,1.8318,-2.4326;.4038,2.6203,2.7434;-3.2123,1.6191,.3379;4.6821,1.5336,-1.1324;4.348,-2.8929,1.0652;6.6408,.0192,-1.1293;6.4893,-2.2013,-.017;2.3711,1.3187,2.0583;-.1073,-.9806,2.3698;-4.1168,-2.8593,.6858;-5.584,1.6181,-.8913;-6.3057,-2.5989,-.4798;-7.0323,-.3617,-1.2738;-.2109,-1.9589,-2.3681;-.5349,.8633,-2.9324;-1.4836,2.1453,-2.1223;-.0435,2.5745,-3.0952;.1348,1.6971,3.2605;-.4487,3.2949,2.7164;1.2501,3.1038,3.2361; 0.3326109 0.1048921 0.0973230 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= 1323 RedAO= T EigKep= 1.02D-06 NBF= 1323 NBsUse= 1317 1.00D-06 EigRej= 8.48D-07 NBFU= 1317 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= 1463 1463 1463 1463 1463 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36202427914 -1389.45582141195 -0.093797132817 -1389.45592375784 -0.000102345891 -1389.45625767545 -0.000333917611 -1389.45629967927 -0.000042003816 -1389.45630757552 -0.000007896254 -1389.45630847090 -0.000000895373 -1389.45630852773 -0.000000056831 -1389.45630854252 -0.000000014787 -1389.45630854260 -0.000000000085 -1389.45630854296 -0.000000000363 -1389.45630854279 0.000000000168 -1389.45630854 12 1.383281670396e+03 -9.072429785680e+03 3.385561196027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320077358 LenY= 11317816846 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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0.66876 0.67811 0.67896 0.68194 0.68443 0.68966 0.69399 0.69640 0.69962 0.70099 0.70813 0.70930 0.71386 0.71585 0.72058 0.72319 0.72398 0.72648 0.73166 0.73544 0.73928 0.74207 0.74448 0.75069 0.75592 0.75980 0.76451 0.76855 0.77273 0.77532 0.78257 0.78278 0.78834 0.79034 0.79123 0.79585 0.79953 0.80104 0.80314 0.80891 0.80969 0.81217 0.81815 0.82320 0.82563 0.82871 0.83500 0.83898 0.84228 0.84738 0.84989 0.85730 0.85907 0.86284 0.86943 0.87695 0.87963 0.88139 0.88893 0.89537 0.89618 0.90146 0.90381 0.90568 0.91121 0.91490 0.92133 0.92372 0.92908 0.93596 0.93738 0.93976 0.94270 0.94790 0.95467 0.95703 0.96315 0.96487 0.97351 0.97514 0.97913 0.98268 0.98432 0.98750 0.99411 0.99666 1.00315 1.00588 1.00941 1.01389 1.01467 1.02243 1.02761 1.03381 1.03854 1.04368 1.04688 1.05566 1.06612 1.06753 1.07184 1.07688 1.08043 1.08361 1.08914 1.09284 1.09597 1.10217 1.10953 1.11242 1.11615 1.11963 1.12402 1.12940 1.13134 1.13418 1.13682 1.14184 1.14347 1.14720 1.15160 1.15585 1.16205 1.16452 1.16988 1.17311 1.17452 1.17651 1.17896 1.18168 1.18796 1.19093 1.19294 1.19732 1.19915 1.20199 1.20649 1.21073 1.21327 1.21947 1.22384 1.22617 1.23061 1.23228 1.23437 1.24089 1.24220 1.24847 1.25147 1.25891 1.26032 1.26130 1.26348 1.26934 1.27207 1.27462 1.27754 1.27953 1.28650 1.28809 1.29124 1.29852 1.30236 1.30689 1.30825 1.31164 1.31847 1.32130 1.32724 1.33426 1.33533 1.33728 1.34219 1.34713 1.34940 1.35125 1.35989 1.36228 1.36652 1.36997 1.37047 1.37294 1.38046 1.38412 1.38765 1.39263 1.39613 1.39937 1.39998 1.40450 1.40751 1.40984 1.41352 1.41769 1.42180 1.42826 1.43151 1.43561 1.43805 1.44217 1.44633 1.44994 1.45086 1.45555 1.45631 1.46172 1.47117 1.47805 1.47989 1.48121 1.48883 1.49221 1.50003 1.50527 1.50671 1.51061 1.51715 1.51951 1.52469 1.52875 1.53579 1.53792 1.54637 1.55387 1.55891 1.56143 1.56301 1.56897 1.57225 1.57316 1.58111 1.58462 1.58795 1.59589 1.59940 1.60980 1.61054 1.61935 1.62256 1.63330 1.63467 1.64786 1.64988 1.65204 1.66215 1.67083 1.67830 1.68158 1.69162 1.69568 1.69957 1.71454 1.71845 1.72863 1.73867 1.74189 1.74713 1.75125 1.75571 1.76167 1.76854 1.77717 1.78532 1.78937 1.79082 1.79677 1.80025 1.80605 1.82031 1.82783 1.83426 1.85227 1.85768 1.86072 1.86453 1.87424 1.88695 1.89272 1.89853 1.90663 1.91334 1.91427 1.91763 1.93683 1.94242 1.94410 1.94870 1.95273 1.96016 1.96359 1.97239 1.97554 1.98442 1.98682 1.99248 1.99954 2.00356 2.01100 2.01855 2.02335 2.03620 2.04063 2.04200 2.04821 2.06091 2.06373 2.07522 2.08288 2.08652 2.09208 2.09293 2.10113 2.11003 2.11355 2.11947 2.12911 2.13021 2.14253 2.14542 2.14899 2.15030 2.16001 2.16752 2.17048 2.18334 2.19059 2.20585 2.20754 2.21260 2.22015 2.23061 2.23807 2.25414 2.26745 2.27179 2.28390 2.29057 2.29592 2.31303 2.32965 2.33479 2.34213 2.35196 2.36527 2.36629 2.37761 2.38497 2.40878 2.41702 2.42642 2.43135 2.43368 2.43760 2.44793 2.46791 2.47785 2.48137 2.49271 2.50378 2.50669 2.51018 2.51841 2.52576 2.52962 2.53672 2.54963 2.55439 2.57559 2.57816 2.59289 2.60135 2.61086 2.61614 2.61759 2.64231 2.66263 2.66918 2.68639 2.69965 2.70645 2.71676 2.73325 2.73749 2.74298 2.74554 2.75642 2.76903 2.77468 2.78460 2.78955 2.79369 2.79664 2.80395 2.80649 2.81109 2.81545 2.82228 2.82914 2.83323 2.83980 2.84538 2.84786 2.85407 2.86558 2.87107 2.87377 2.87558 2.88502 2.88913 2.89218 2.89695 2.89924 2.90506 2.91018 2.91102 2.91920 2.92223 2.92584 2.93289 2.93837 2.94177 2.94921 2.95109 2.95929 2.96379 2.96657 2.96852 2.97902 2.98553 2.99126 2.99163 2.99937 3.00597 3.01773 3.02331 3.02710 3.03135 3.03958 3.04484 3.04878 3.05684 3.06544 3.07437 3.07614 3.08091 3.09108 3.10202 3.11053 3.11707 3.12242 3.12394 3.12749 3.13669 3.13937 3.14760 3.14948 3.15591 3.16504 3.16871 3.17460 3.18319 3.18706 3.19468 3.20032 3.21820 3.22080 3.22370 3.23324 3.24107 3.24301 3.24997 3.25307 3.25674 3.26470 3.26903 3.28077 3.28234 3.28789 3.29080 3.29703 3.30773 3.31372 3.31666 3.31939 3.32622 3.32941 3.33070 3.34048 3.34410 3.34677 3.34972 3.35826 3.36133 3.36272 3.37303 3.37798 3.38516 3.39064 3.39713 3.39936 3.40695 3.42061 3.42648 3.43439 3.43639 3.44544 3.45422 3.45919 3.45993 3.46608 3.47192 3.47903 3.49151 3.49854 3.50479 3.51125 3.51803 3.53084 3.53951 3.54674 3.55099 3.55528 3.55768 3.56262 3.57147 3.58001 3.58672 3.58914 3.59709 3.60247 3.61404 3.61944 3.62403 3.63408 3.63784 3.64489 3.64679 3.65736 3.66287 3.66693 3.66985 3.67287 3.68062 3.69518 3.69543 3.70074 3.70687 3.71040 3.71864 3.72520 3.72764 3.74405 3.75242 3.76373 3.76416 3.76962 3.77510 3.78611 3.79125 3.79385 3.79892 3.80894 3.82057 3.82445 3.82865 3.84108 3.84981 3.85291 3.85906 3.86864 3.88145 3.89371 3.89802 3.90831 3.91857 3.92233 3.94108 3.96366 3.97020 3.97689 3.98050 3.99631 4.00663 4.01528 4.02185 4.03863 4.06754 4.08204 4.08658 4.11921 4.12556 4.13131 4.14223 4.15223 4.15719 4.17126 4.17824 4.18098 4.18841 4.19386 4.19785 4.20459 4.20814 4.21406 4.23176 4.23191 4.24206 4.25360 4.26617 4.27928 4.28000 4.29003 4.29144 4.30667 4.30837 4.31184 4.31635 4.32002 4.32292 4.33223 4.33352 4.33761 4.34219 4.34701 4.35323 4.36308 4.36678 4.38000 4.38730 4.39167 4.39865 4.40459 4.41352 4.41591 4.42268 4.43264 4.43375 4.43690 4.44734 4.45677 4.46092 4.46609 4.47104 4.47549 4.48332 4.49394 4.49739 4.50229 4.51298 4.51495 4.52069 4.52447 4.53275 4.53734 4.54068 4.54615 4.55001 4.55395 4.57399 4.58464 4.59138 4.60509 4.61267 4.62369 4.63329 4.64218 4.64470 4.65816 4.66848 4.67777 4.69427 4.71103 4.71582 4.72500 4.74189 4.74476 4.74929 4.77926 4.79101 4.80155 4.80528 4.83463 4.84700 4.88780 4.90254 4.90827 4.92054 4.92544 4.97094 4.99176 4.99833 5.02167 5.05448 5.08972 5.09892 5.10566 5.12477 5.13289 5.14927 5.17450 5.18453 5.20507 5.22546 5.23781 5.25225 5.27986 5.29663 5.32813 5.32998 5.34204 5.35159 5.36597 5.38313 5.40063 5.41841 5.43744 5.46151 5.48483 5.49260 5.50814 5.54247 5.56104 5.56583 5.57357 5.60368 5.61680 5.62524 5.63323 5.65886 5.66431 5.66955 5.68962 5.69400 5.72152 5.72920 5.74269 5.76093 5.80047 5.80501 5.81459 5.84450 5.85514 5.87068 5.87407 5.88297 5.88763 5.89687 5.91141 5.92430 5.93176 5.94090 5.94445 5.97291 5.99408 6.01523 6.02086 6.03709 6.05242 6.07098 6.08995 6.15141 6.15262 6.18407 6.25120 6.31973 6.33564 6.37831 6.41071 6.43262 6.44292 6.47078 6.47888 6.52003 6.55167 6.63320 6.67270 6.75074 6.77945 6.83184 6.89082 6.92192 7.00758 7.06542 7.07386 7.08351 7.09630 7.11758 7.12748 7.13001 7.13149 7.13255 7.15081 7.15915 7.16960 7.18936 7.19821 7.20966 7.21321 7.25536 7.26151 7.27667 7.28464 7.29596 7.30718 7.31314 7.32092 7.32865 7.34176 7.35480 7.35652 7.36496 7.37614 7.38328 7.38397 7.39900 7.41010 7.41647 7.42311 7.43499 7.44525 7.44818 7.45659 7.46910 7.47392 7.48828 7.49059 7.50143 7.50828 7.51934 7.53514 7.54834 7.55912 7.56629 7.58605 7.59092 7.61335 7.62170 7.64316 7.64464 7.67177 7.68154 7.69745 7.70577 7.72439 7.73498 7.75050 7.78286 7.84430 7.87110 7.89599 7.90482 7.91039 7.92493 7.93583 7.94632 7.94920 7.95480 7.96200 7.97515 7.98057 7.98334 7.99491 8.00366 8.01681 8.02607 8.07700 8.11467 8.12443 8.13878 8.17094 8.18560 8.20367 8.21581 8.26637 8.27557 8.29717 8.32290 8.32825 8.34089 8.36024 8.39708 8.46310 8.46972 8.47610 8.48763 8.49485 8.52921 8.59053 8.64760 8.70629 8.77666 8.89777 9.37291 9.38506 10.25597 10.27069 10.42570 10.45870 10.56336 10.61226 10.69351 10.72893 10.88674 10.93732 11.04965 11.14407 11.22878 11.32493 11.70337 14.41197 14.42925 14.44384 14.45772 14.47839 14.48689 14.50033 14.50252 14.51707 14.54142 14.56261 14.57063 14.64077 14.67392 14.68208 14.79138 14.92924 14.99729 15.02943 15.08579 15.09582 15.10930 15.12511 15.13633 15.24945 24.08556 24.10820 24.29528 24.33047 24.53819 24.61489 24.92409 24.94665 25.00055 25.08219 25.11805 25.13182 25.27319 25.32286 25.36199 25.39760 25.41592 25.41696 25.62007 25.64792 25.79273 25.79571 36.31504 36.40306 37.04215 50.24781 50.27024 50.30660 50.33339 50.49803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.824192 -0.714367 -0.408495 -0.480507 -0.821487 -1.009669 -0.816936 -1.086856 0.869067 0.372116 0.377213 -0.446542 -0.270981 -0.453346 -0.167745 1.190879 0.516135 0.014538 -0.379240 0.513092 -0.015683 1.186419 0.146030 -0.386685 -0.017051 -0.454538 0.462151 -0.182259 -0.201167 0.541916 0.149423 0.159858 0.157147 0.158270 0.203751 0.183305 0.171397 0.173588 0.163682 0.163238 0.184391 0.187357 0.199741 0.163279 0.192253 0.173872 0.163636 -0.00000 -5.9852 -2.4486 4.7867 8.0455 -126.5547 -168.7475 -165.7629 10.7133 20.6517 1.8668 27.1336 -15.0591 -12.0745 10.7133 20.6517 1.8668 -165.1524 -27.9131 51.4702 1.6431 -56.5900 -39.1498 -22.8575 34.1292 13.4370 17.7493 -9055.2983 -2597.9069 -1605.8357 80.3098 263.1949 147.2287 -16.0837 115.3176 86.9824 -2086.2830 -2294.3006 -622.5789 -60.6317 64.8135 8.1088 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES APULGAR 2022-04-29T00:00:00.000 0 Single Point azoxystrobin_Z CONF82water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.4563085 RMSD=5.245e-09 Dipole=-2.5947285,0.3567874,-1.7775182 Quadrupole=19.17084,-12.6270431,-6.5437969,-6.6827929,-16.6564777,0.7574267 PG=C01 [X(C22H17N3O5)] 0 1.9003488289 1.4522800847 -1.640398314 0 -2.6306428905 0.3655411358 -1.0970320923 0 0.5868938863 -1.4851052202 1.4726212456 0 0.9180001385 -2.4632307425 -0.9993346327 0 2.3399088838 -0.3964505432 2.3679270896 0 0.827655584 1.9473268752 0.3615694226 0 -1.4717585081 1.3818673543 0.6479861901 0 -2.2341412458 -2.9072070901 0.1621542207 0 3.411155678 0.1674748547 -0.2212651177 0 3.1453280974 1.2990957807 -1.0075185264 0 2.344589171 -0.8458453539 0.0289573998 0 4.6926042363 0.0519202368 0.3274238455 0 4.1109969595 2.2616275864 -1.2681246576 0 5.6732984674 1.0111611309 0.0820020334 0 5.3842121823 2.1142090579 -0.721321729 0 0.7716329456 1.4493893669 -0.8752700754 0 1.7887292743 -0.8912261395 1.3916258351 0 1.897182475 -1.5598727001 -1.0319907176 0 -0.3836836891 0.9335391945 -1.4413277761 0 -1.4860137417 0.9174871303 -0.5986638492 0 -3.7393673958 0.2328588748 -0.2597067351 0 -3.9392816884 -0.9840262517 0.4056847811 0 -4.6634984227 1.2591572307 -0.1638446624 0 -5.0881261857 -1.1569401791 1.1935212112 0 -5.8011302945 1.0774446646 0.6210246672 0 -6.0116275226 -0.1245858792 1.2995685595 0 -0.30293341 1.8755210124 1.0616120612 0 -0.0599691708 -1.4678182191 2.766159564 0 0.5311091117 -3.0160494764 -2.2800880675 0 -2.9899557546 -2.0381356116 0.2714988131 0 4.9175782961 -0.809926595 0.9445015851 0 3.8549231993 3.1130421987 -1.8867469213 0 6.6609678308 0.8942834663 0.512451438 0 6.1429832322 2.8622734159 -0.9191253523 0 2.3623706146 -1.4025998744 -2.0029321889 0 -0.405800008 0.5145812395 -2.4367064231 0 -4.4827430658 2.1845939359 -0.695774009 0 -5.2420649803 -2.0976269606 1.7069039262 0 -6.5255090541 1.879053255 0.7012383743 0 -6.8980129052 -0.2588121138 1.9070123037 0 -0.2731827358 2.2638204124 2.0731257981 0 -0.1903021051 -0.4400698125 3.1075442956 0 -1.0263239934 -1.9400967143 2.6065202229 0 0.5265438563 -2.032035037 3.4924831195 0 0.1078627417 -2.2304355717 -2.9092515642 0 -0.2237221656 -3.7685827661 -2.0644513671 0 1.3923014045 -3.4768862547 -2.7686754318