Gaussian 16 GINC-GARGANTILLA APULGAR Optimization metominostrobin_E CONF1 water EM64L-G16RevC.01 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H16N2O3)] C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7392,-1.8406,-.4308;.3165,-.849,2.2924;-.1909,2.4745,-.7985;-1.771,2.2142,.7902;-.3856,.182,1.7999;1.4424,.3947,.1835;1.6839,-.8522,-.3961;2.4779,1.3272,.2079;.1469,.7539,.7942;2.9304,-1.1586,-.9231;3.7272,1.0245,-.3071;3.9516,-.2241,-.8703;-.5389,-1.5584,-.8432;-.6226,1.8977,.1956;-1.5687,-2.2335,-.2032;-.8014,-.6669,-1.8742;-2.8786,-1.9971,-.591;-2.1195,-.4309,-2.2416;-3.1615,-1.0884,-1.6032;-2.6425,3.2472,.2848;-.3584,-1.4371,3.3974;2.3047,2.2955,.6595;3.0949,-2.1312,-1.3686;4.5202,1.7587,-.2679;4.922,-.4717,-1.2793;-1.3454,-2.9304,.5949;.0037,-.1563,-2.3871;-3.6825,-2.52,-.0898;-2.327,.2691,-3.0402;-2.0731,1.6607,1.5762;-4.1856,-.8997,-1.8957;-2.0941,4.1656,.0885;-3.3971,3.4583,1.0351;-3.147,2.943,-.6324;-.4523,-.7335,4.2259;.2576,-2.2768,3.71;-1.3464,-1.8024,3.1142; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3615710/Gau-38318.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3615710/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/wate #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 metominostrobin_E CONF1 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3677 1.3723 1.341 1.4221 1.2277 1.3313 1.4429 1.0077 1.2737 1.3961 1.3937 1.4765 1.3876 1.3847 1.0824 1.5029 1.3852 1.0824 1.388 1.0814 1.0818 1.3878 1.388 1.3864 1.0828 1.3886 1.0826 1.3894 1.0821 1.3877 1.082 1.0816 1.0876 1.085 1.0901 1.091 1.0873 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 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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.1508 110.7825 122.325 118.4531 119.0336 114.601 118.4419 122.7346 118.8113 122.4444 116.828 120.6831 121.1694 119.1377 119.677 125.747 116.2415 118.0106 119.9226 119.4209 120.6559 119.5644 119.9737 120.4619 120.2076 119.5055 120.2845 116.9004 122.1077 120.9724 123.5893 120.0013 116.4037 119.286 119.9958 120.7165 119.0298 120.9369 120.033 120.5123 119.3414 120.1431 120.6984 119.1584 120.1416 119.4821 120.262 120.2547 111.3007 108.4935 111.9899 108.1284 108.495 108.3181 111.3559 105.8958 111.5083 109.1723 109.583 109.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 47.8748 -134.5384 -144.167 37.4267 -179.1983 -63.3067 178.1388 59.4387 2.1687 -176.9652 177.1303 -2.0036 -49.7196 -168.5721 71.9246 135.347 16.4944 -103.0088 -1.5369 178.836 178.1202 0.6243 -0.593 -178.089 -1.1168 -179.6631 177.6479 -0.8984 62.3501 -118.0287 -116.3586 63.2626 -177.2961 2.4303 0.3359 -179.9377 0.641 -179.2961 179.1796 -0.7575 -177.994 1.1729 2.3488 -178.4844 -0.8297 179.733 179.4474 0.01 0.3467 179.7797 -179.7165 -0.2835 -179.2928 1.1738 -0.8672 179.5994 179.8579 -0.3515 1.5155 -178.6938 -0.4113 -179.7548 179.1187 -0.2249 -0.9001 179.5586 179.3073 -0.234 1.0114 -179.3837 -179.6503 -0.0454 -0.3472 -179.9522 179.1896 -0.4153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 558 A 884 579 1722.8282580981 37 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= 558 RedAO= T EigKep= 1.19D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 7.80D-07 NBFU= 556 Berny optimization. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00391 0.00674 0.01370 0.01405 0.01797 0.01915 0.01946 0.02186 0.02200 0.02230 0.02238 0.02243 0.02247 0.02248 0.02250 0.02254 0.02258 0.02262 0.02267 0.02269 0.02272 0.02285 0.02358 0.02419 0.02613 0.03160 0.03733 0.04758 0.07065 0.07510 0.07771 0.10253 0.10809 0.14637 0.15830 0.15925 0.15982 0.15991 0.15998 0.15999 0.15999 0.16000 0.16002 0.16005 0.16020 0.16038 0.16045 0.16215 0.16469 0.21083 0.21974 0.22006 0.22052 0.22446 0.23099 0.23605 0.24345 0.24819 0.25002 0.25049 0.25412 0.25540 0.25945 0.28358 0.32518 0.34633 0.34678 0.34762 0.34817 0.35086 0.35135 0.35396 0.35640 0.35683 0.35712 0.35744 0.35751 0.35769 0.35789 0.35815 0.35880 0.37714 0.38963 0.40250 0.40771 0.43168 0.43221 0.43396 0.45309 0.46326 0.46504 0.47459 0.47655 0.47712 0.47850 0.47991 0.48267 0.48659 0.50883 0.53251 0.59087 0.64428 0.81730 0.88669 -3.13197427e-08 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 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 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 2.62123 2.63178 2.59785 2.72281 2.34390 2.53004 2.75214 1.90928 2.42329 2.65237 2.64767 2.80335 2.63161 2.62844 2.04742 2.86202 2.62939 2.04704 2.63673 2.04728 2.04807 2.63030 2.63230 2.63261 2.04684 2.63551 2.04600 2.63928 2.04860 2.63600 2.04840 2.04787 2.06342 2.05637 2.06514 2.06425 2.05843 2.06301 2.09949 1.92457 2.12456 2.06469 2.09091 1.99088 2.06435 2.14328 2.07555 2.14570 2.02814 2.10809 2.11524 2.07102 2.09679 2.19639 2.02183 2.06497 2.09450 2.07050 2.11817 2.08816 2.09295 2.10207 2.09567 2.08718 2.10028 2.03459 2.13031 2.11782 2.14545 2.09833 2.03930 2.07925 2.08257 2.12115 2.07529 2.09866 2.10901 2.10143 2.08456 2.09712 2.10439 2.08103 2.09777 2.08795 2.09775 2.09749 1.93429 1.89227 1.93482 1.90341 1.89461 1.90404 1.92724 1.83296 1.92548 1.92300 1.93006 1.92300 0.83034 -2.36484 -2.52545 0.64852 -3.08866 -1.08680 3.12375 1.05201 0.04632 -3.08015 3.10415 -0.02232 -1.05039 -3.13889 1.05470 2.17620 0.08770 -2.00189 -0.01465 3.12578 3.10964 0.02402 -0.02698 -3.11260 -0.02922 3.13008 3.10760 -0.01629 1.07413 -2.06627 -2.06245 1.08033 -3.09340 0.05312 -0.00416 -3.14082 0.01441 -3.12885 3.13804 -0.00522 -3.13440 -0.00750 0.00612 3.13302 -0.01127 3.14151 3.12525 -0.00516 0.00623 3.13655 -3.13369 -0.00337 -3.12317 0.04039 -0.01371 -3.13333 3.13139 -0.03237 0.02371 -3.14005 -0.00472 -3.13321 3.11441 -0.01409 -0.01546 3.12769 -3.13475 0.00841 0.01265 -3.12917 3.14105 -0.00078 -0.00241 3.13941 3.13760 -0.00376 -0.00000 0.00000 0.00006 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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-0.00009 -0.00004 -0.00006 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 2.62122 2.63180 2.59806 2.72274 2.34386 2.53004 2.75212 1.90928 2.42326 2.65236 2.64767 2.80336 2.63161 2.62844 2.04742 2.86208 2.62938 2.04704 2.63674 2.04728 2.04807 2.63030 2.63230 2.63261 2.04684 2.63551 2.04601 2.63928 2.04860 2.63599 2.04840 2.04787 2.06342 2.05637 2.06514 2.06426 2.05844 2.06303 2.09946 1.92454 2.12458 2.06471 2.09092 1.99086 2.06437 2.14329 2.07552 2.14571 2.02814 2.10808 2.11522 2.07102 2.09681 2.19641 2.02181 2.06496 2.09450 2.07051 2.11817 2.08816 2.09295 2.10207 2.09568 2.08717 2.10028 2.03462 2.13027 2.11783 2.14552 2.09834 2.03923 2.07923 2.08259 2.12115 2.07529 2.09866 2.10902 2.10144 2.08455 2.09712 2.10438 2.08103 2.09778 2.08796 2.09774 2.09749 1.93431 1.89227 1.93480 1.90342 1.89462 1.90403 1.92728 1.83299 1.92551 1.92296 1.93002 1.92296 0.83022 -2.36495 -2.52502 0.64899 -3.08855 -1.08673 3.12382 1.05209 0.04604 -3.08049 3.10452 -0.02201 -1.05042 -3.13895 1.05467 2.17551 0.08698 -2.00258 -0.01467 3.12583 3.10968 0.02404 -0.02688 -3.11251 -0.02924 3.13008 3.10751 -0.01636 1.07431 -2.06616 -2.06221 1.08050 -3.09342 0.05310 -0.00416 -3.14083 0.01442 -3.12885 3.13803 -0.00524 -3.13492 -0.00795 0.00567 3.13263 -0.01128 3.14151 3.12525 -0.00515 0.00623 3.13654 -3.13368 -0.00336 -3.12312 0.04045 -0.01369 -3.13331 3.13130 -0.03241 0.02365 -3.14006 -0.00470 -3.13321 3.11442 -0.01409 -0.01541 3.12773 -3.13475 0.00839 0.01263 -3.12920 3.14104 -0.00078 -0.00242 3.13940 3.13761 -0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000005 0.001702 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.531964e-08 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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3871 1.3927 1.3747 1.4408 1.2403 1.3388 1.4564 1.0103 1.2823 1.4036 1.4011 1.4835 1.3926 1.3909 1.0834 1.5145 1.3914 1.0832 1.3953 1.0834 1.0838 1.3919 1.393 1.3931 1.0831 1.3947 1.0827 1.3966 1.0841 1.3949 1.084 1.0837 1.0919 1.0882 1.0928 1.0924 1.0893 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.2919 110.2698 121.7285 118.2978 119.8001 114.0688 118.2783 122.8007 118.9204 122.9397 116.2038 120.7844 121.1944 118.6606 120.1372 125.8437 115.8423 118.3139 120.0061 118.6311 121.3622 119.6429 119.9171 120.44 120.0732 119.5864 120.3373 116.5736 122.0577 121.342 122.9255 120.2257 116.8431 119.1321 119.3226 121.533 118.9054 120.2446 120.8376 120.4032 119.4362 120.1563 120.5726 119.2342 120.1932 119.6309 120.192 120.1771 110.8269 108.4193 110.8569 109.0573 108.5533 109.0933 110.4226 105.021 110.3216 110.1796 110.5841 110.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 47.5752 -135.4951 -144.6977 37.1577 -176.9673 -62.2691 178.9776 60.2758 2.6538 -176.4795 177.8544 -1.2789 -60.1829 -179.8454 60.43 124.6871 5.0246 -114.7 -0.8396 179.0938 178.1693 1.376 -1.5457 -178.339 -1.674 179.3402 178.0523 -0.9335 61.5434 -118.3886 -118.1699 61.8982 -177.2389 3.0437 -0.2382 -179.9556 0.8254 -179.27 179.7964 -0.299 -179.5878 -0.4298 0.3509 179.5089 -0.646 179.995 179.0636 -0.2954 0.357 179.7111 -179.5471 -0.193 -178.9443 2.3143 -0.7854 -179.5268 179.4155 -1.8547 1.3584 -179.9118 -0.2703 -179.5196 178.4423 -0.807 -0.886 179.2037 -179.6079 0.4818 0.7251 -179.2884 179.9689 -0.0446 -0.1383 179.8752 179.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0403531821 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7392,-1.8406,-.4307;.3165,-.849,2.2924;-.1909,2.4745,-.7985;-1.771,2.2142,.7902;-.3856,.182,1.7999;1.4424,.3948,.1835;1.6839,-.8522,-.3961;2.478,1.3272,.2079;.1469,.7539,.7942;2.9304,-1.1586,-.9231;3.7272,1.0245,-.3071;3.9516,-.2242,-.8703;-.5389,-1.5584,-.8432;-.6226,1.8977,.1956;-1.5687,-2.2335,-.2032;-.8014,-.6669,-1.8742;-2.8786,-1.9971,-.591;-2.1195,-.4309,-2.2416;-3.1615,-1.0884,-1.6032;-2.6425,3.2472,.2848;-.3584,-1.4371,3.3974;2.3047,2.2955,.6595;3.0949,-2.1312,-1.3686;4.5202,1.7587,-.2679;4.922,-.4717,-1.2793;-1.3454,-2.9304,.5949;.0037,-.1563,-2.3871;-3.6825,-2.52,-.0898;-2.327,.2691,-3.0402;-2.0731,1.6607,1.5762;-4.1856,-.8997,-1.8957;-2.0941,4.1656,.0885;-3.3971,3.4584,1.0351;-3.147,2.943,-.6324;-.4523,-.7335,4.2259;.2576,-2.2768,3.71;-1.3464,-1.8024,3.1142; 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0.3919604 0.2933072 0.2565846 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= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 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= 558 RedAO= T EigKep= 1.24D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.36D-07 NBFU= 556 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= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 -1.18007585e+00 -1.53301414e-01 1.72617182e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003448893 -0.012488099 0.003240765 0.013198228 -0.012795702 0.002585844 0.005396132 0.010187249 -0.014693126 -0.004204135 0.000602121 0.004099063 -0.015132891 0.009397938 0.002639069 -0.000450835 0.000709416 0.002407881 0.005698470 0.004333083 -0.001594243 0.000630819 0.005092853 0.001998303 0.004592737 0.004827962 -0.007526459 0.002128436 -0.004309842 -0.001326263 0.003397886 0.003405119 0.000298272 0.004690737 -0.001348998 -0.002228407 -0.007749630 0.000784220 -0.001685526 -0.000849930 -0.008010253 0.008465828 0.000032383 -0.004261206 0.003170998 0.002694687 0.002159361 -0.004431456 -0.003722815 -0.002527014 0.002493498 -0.000739618 0.002961904 -0.003818864 -0.004757782 0.001004027 -0.001465824 -0.005229389 0.005155789 -0.000930960 -0.004667391 -0.006809154 0.010206143 -0.001215546 0.000753376 0.000141088 -0.001402972 -0.000911520 -0.000151427 0.001041465 0.001009738 0.000091328 0.001340881 -0.000347268 -0.000612605 0.001620976 0.000489334 0.000499310 0.001024434 -0.000103392 0.001444580 -0.001137661 -0.000694151 0.000723254 -0.000241088 0.001095142 -0.000981873 0.000253986 -0.001743845 0.001732404 -0.001420270 0.000351931 -0.000359924 0.002428605 0.001389048 -0.000714052 -0.002125320 0.000204780 0.001938672 -0.000116338 -0.001328981 -0.002704117 0.000610163 0.002427164 0.000034416 0.001817236 -0.000993023 -0.000546865 -0.000883542 0.000330892 -0.002438724 0.015132891 0.004385107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -954.767953294429 -954.767954407458 -0.000001113029 -954.767954400892 0.000000006566 -954.767954421539 -0.000000020646 -954.767954421886 -0.000000000347 -954.767954422263 -0.000000000377 -954.767954422172 0.000000000091 -954.767954422236 -0.000000000064 -954.767954422220 0.000000000016 -954.767954422 9 9.507991165344e+02 -5.649355008637e+03 2.033207622377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 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) PT45417.900S Thu May 5 20:28:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044398 0.236494 -0.455135 -0.207910 -0.418975 1.070959 -1.078600 -0.295941 0.610337 -0.101238 -0.165060 -0.284741 0.152462 -0.349208 -0.437647 -0.136413 -0.246836 -0.018509 -0.240021 -0.250223 -0.282550 0.169947 0.165893 0.165947 0.170893 0.167331 0.195494 0.167169 0.167558 0.327290 0.161930 0.178116 0.175043 0.187351 0.176427 0.188449 0.178314 -0.00000 -19.18835 -19.17317 -19.10761 -14.38886 -14.34687 -10.29193 -10.25128 -10.24310 -10.23872 -10.21492 -10.20257 -10.19740 -10.18732 -10.18427 -10.18118 -10.18042 -10.18038 -10.17869 -10.17818 -10.17710 -10.17421 -1.11821 -1.08870 -1.05526 -0.93796 -0.90236 -0.87241 -0.85798 -0.77492 -0.77331 -0.75628 -0.73601 -0.73168 -0.69146 -0.65553 -0.63435 -0.62049 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2.35262 2.36323 2.37070 2.40644 2.42613 2.42918 2.43799 2.44404 2.45044 2.46341 2.47890 2.48950 2.50018 2.51093 2.52740 2.53001 2.54372 2.57943 2.58766 2.60636 2.61446 2.62290 2.63458 2.64198 2.66014 2.67110 2.68518 2.70040 2.71638 2.72963 2.73342 2.74530 2.75534 2.76487 2.76593 2.77766 2.78112 2.78488 2.79132 2.79493 2.81765 2.81834 2.81868 2.82901 2.83154 2.84023 2.85053 2.85184 2.86769 2.88582 2.88952 2.89777 2.91085 2.92896 2.93172 2.94615 2.95151 2.98573 2.99465 3.01079 3.02188 3.03292 3.04846 3.07280 3.08463 3.10718 3.11341 3.11793 3.12932 3.14460 3.16984 3.20240 3.22482 3.23526 3.27222 3.29918 3.33349 3.34994 3.36144 3.38122 3.40059 3.42009 3.42691 3.46712 3.53660 3.54468 3.55136 3.57367 3.59022 3.60402 3.64584 3.65660 3.67559 3.70995 3.76395 3.79122 3.80228 3.82967 3.83523 3.92286 3.95610 3.98780 4.01582 4.01844 4.03512 4.03884 4.08994 4.10933 4.14203 4.16390 4.17340 4.18255 4.25077 4.32063 4.36250 4.70282 4.84037 4.84694 4.87040 5.00249 5.07694 5.13378 5.20129 5.28695 5.43948 5.47114 5.74545 5.84754 5.89498 23.60938 23.63980 23.85922 23.91642 23.93397 23.94362 23.95146 23.96638 23.98504 23.99890 24.06697 24.07974 24.09389 24.10258 24.18660 24.19629 35.55607 35.65981 49.92728 49.99134 50.05253 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060971 0.203696 -0.457587 -0.206697 -0.411989 1.119153 -1.087551 -0.324772 0.603575 -0.076571 -0.134514 -0.304897 0.155739 -0.393967 -0.444569 -0.098544 -0.256555 -0.021931 -0.247616 -0.250538 -0.284077 0.173290 0.168334 0.168411 0.173576 0.169183 0.197377 0.169715 0.169818 0.331367 0.164141 0.182648 0.177909 0.186903 0.177781 0.190413 0.180320 -0.00000 -1.31534200e+00 -2.25979692e-01 1.58910702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3433 -0.5744 4.0391 5.2746 -98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339 13.5602 -10.8023 -2.7579 -4.3634 -7.2879 2.0339 -6.1879 14.6997 61.0860 -21.0764 23.4768 -16.4046 -17.9117 -19.6506 46.4533 12.2586 -2948.6956 -2131.2927 -1336.6527 -39.7640 -105.5619 -98.7177 -5.6837 -6.3847 -87.3202 -785.6014 -800.7241 -617.9196 10.9038 -47.5860 -38.5777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -954.7679544 2.108E-9 9.639E-6 10.3166016,-8.204938,-2.1116636,-2.9296404,-5.3705957,0.9000367 C01 [X(C16H16N2O3)] -1.3601476 -0.3624784 1.5248148 0.000010374 -0.000001909 -0.000014436 0.000020317 -0.000052586 0.000034881 0.000002036 -0.000006227 0.000015229 -0.000010989 -0.000006350 -0.000001531 -0.000028658 0.000045086 -0.000019067 0.000005387 -0.000001541 -0.000004504 -0.000009134 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0.000001851 -0.000000556 0.000000622 -0.000005620 -0.000003434 0.000001548 -0.000003660 -0.000002918 0.000001522 -0.000005666 -0.000003397 0.000001096 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7508,-1.8472,-.4255;.3287,-.8621,2.2977;-.1417,2.5677,-.762;-1.7732,2.2525,.779;-.3868,.2022,1.8025;1.467,.4147,.1928;1.7024,-.8384,-.3939;2.5111,1.349,.2041;.1665,.7848,.8031;2.9507,-1.1539,-.9245;3.7619,1.0379,-.3187;3.9813,-.22,-.8812;-.5538,-1.57,-.8261;-.5986,1.9505,.212;-1.5664,-2.2731,-.1799;-.8373,-.6663,-1.8476;-2.8901,-2.0536,-.5544;-2.1678,-.4475,-2.204;-3.1969,-1.1357,-1.5613;-2.6316,3.3033,.2497;-.3975,-1.4973,3.3678;2.3328,2.3221,.6458;3.0937,-2.131,-1.3697;4.5579,1.7721,-.2885;4.9502,-.4727,-1.296;-1.3095,-2.9621,.6154;-.0356,-.1299,-2.3392;-3.6832,-2.5928,-.049;-2.3953,.2643,-2.9893;-2.094,1.6825,1.5491;-4.2286,-.9592,-1.842;-2.1184,4.267,.2624;-3.5217,3.3665,.8725;-2.9295,3.0814,-.7781;-.5406,-.801,4.1972;.2313,-2.33,3.6804;-1.3592,-1.8666,3.0064; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization metominostrobin_E CONF1 water EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7508,-1.8472,-.4255;.3287,-.8621,2.2977;-.1417,2.5677,-.762;-1.7732,2.2525,.779;-.3868,.2022,1.8025;1.467,.4147,.1928;1.7024,-.8384,-.3939;2.5111,1.349,.2041;.1665,.7848,.8031;2.9507,-1.1539,-.9245;3.7619,1.0379,-.3187;3.9813,-.22,-.8812;-.5538,-1.57,-.8261;-.5986,1.9505,.212;-1.5664,-2.2731,-.1799;-.8373,-.6663,-1.8476;-2.8901,-2.0536,-.5544;-2.1678,-.4475,-2.204;-3.1969,-1.1357,-1.5613;-2.6316,3.3033,.2497;-.3975,-1.4973,3.3678;2.3328,2.3221,.6458;3.0937,-2.131,-1.3697;4.5579,1.7721,-.2885;4.9502,-.4727,-1.296;-1.3095,-2.9621,.6154;-.0356,-.1299,-2.3392;-3.6832,-2.5928,-.049;-2.3953,.2643,-2.9893;-2.094,1.6825,1.5491;-4.2286,-.9592,-1.842;-2.1184,4.267,.2624;-3.5217,3.3665,.8725;-2.9295,3.0814,-.7781;-.5406,-.801,4.1972;.2313,-2.33,3.6804;-1.3592,-1.8666,3.0064; Optimization metominostrobin_E CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3871 1.3927 1.3747 1.4408 1.2403 1.3388 1.4564 1.0103 1.2823 1.4036 1.4011 1.4835 1.3926 1.3909 1.0834 1.5145 1.3914 1.0832 1.3953 1.0834 1.0838 1.3919 1.393 1.3931 1.0831 1.3947 1.0827 1.3966 1.0841 1.3949 1.084 1.0837 1.0919 1.0882 1.0928 1.0924 1.0893 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.2919 110.2698 121.7285 118.2978 119.8001 114.0688 118.2783 122.8007 118.9204 122.9397 116.2038 120.7844 121.1944 118.6606 120.1372 125.8437 115.8423 118.3139 120.0061 118.6311 121.3622 119.6429 119.9171 120.44 120.0732 119.5864 120.3373 116.5736 122.0577 121.342 122.9255 120.2257 116.8431 119.1321 119.3226 121.533 118.9054 120.2446 120.8376 120.4032 119.4362 120.1563 120.5726 119.2342 120.1932 119.6309 120.192 120.1771 110.8269 108.4193 110.8569 109.0573 108.5533 109.0933 110.4226 105.021 110.3216 110.1796 110.5841 110.1795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 47.5752 -135.4951 -144.6977 37.1577 -176.9673 -62.2691 178.9776 60.2758 2.6538 -176.4795 177.8544 -1.2789 -60.1829 -179.8454 60.43 124.6871 5.0246 -114.7 -0.8396 179.0938 178.1693 1.376 -1.5457 -178.339 -1.674 179.3402 178.0523 -0.9335 61.5434 -118.3886 -118.1699 61.8982 -177.2389 3.0437 -0.2382 -179.9556 0.8254 -179.27 179.7964 -0.299 -179.5878 -0.4298 0.3509 179.5089 -0.646 179.995 179.0636 -0.2954 0.357 179.7111 -179.5471 -0.193 -178.9443 2.3143 -0.7854 -179.5268 179.4155 -1.8547 1.3584 -179.9118 -0.2703 -179.5196 178.4423 -0.807 -0.886 179.2037 -179.6079 0.4818 0.7251 -179.2884 179.9689 -0.0446 -0.1383 179.8752 179.7711 -0.2154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00302 0.00380 0.00429 0.00596 0.01315 0.01673 0.01715 0.01735 0.01777 0.01817 0.01926 0.02027 0.02101 0.02231 0.02254 0.02383 0.02444 0.02521 0.02542 0.02644 0.02723 0.02856 0.02918 0.02929 0.03085 0.03711 0.04867 0.05286 0.05944 0.06005 0.07475 0.08243 0.08302 0.10610 0.10704 0.11075 0.11357 0.11404 0.11410 0.12080 0.12107 0.12363 0.12387 0.12687 0.12957 0.16580 0.17264 0.17629 0.17706 0.17785 0.18004 0.18263 0.18526 0.18803 0.19110 0.19219 0.19347 0.19599 0.20943 0.21699 0.22920 0.23383 0.24519 0.26502 0.28210 0.29912 0.30521 0.32426 0.33193 0.33475 0.33539 0.34172 0.34302 0.34566 0.34869 0.35546 0.35593 0.35761 0.35832 0.35892 0.35922 0.36028 0.36067 0.36169 0.36334 0.36590 0.37908 0.39158 0.40528 0.40872 0.42365 0.44075 0.45597 0.45767 0.46280 0.46412 0.46529 0.47179 0.48295 0.50369 0.51012 0.67736 0.72575 0.76263 Angle between quadratic step and forces= 76.39 degrees. 1 2 0.00061997 0.00000018 0.00000011 0.00000002 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 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 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 2.62123 2.63178 2.59785 2.72281 2.34390 2.53004 2.75214 1.90928 2.42329 2.65237 2.64767 2.80335 2.63161 2.62844 2.04742 2.86202 2.62939 2.04704 2.63673 2.04728 2.04807 2.63030 2.63230 2.63261 2.04684 2.63551 2.04600 2.63928 2.04860 2.63600 2.04840 2.04787 2.06342 2.05637 2.06514 2.06425 2.05843 2.06301 2.09949 1.92457 2.12456 2.06469 2.09091 1.99088 2.06435 2.14328 2.07555 2.14570 2.02814 2.10809 2.11524 2.07102 2.09679 2.19639 2.02183 2.06497 2.09450 2.07050 2.11817 2.08816 2.09295 2.10207 2.09567 2.08718 2.10028 2.03459 2.13031 2.11782 2.14545 2.09833 2.03930 2.07925 2.08257 2.12115 2.07529 2.09866 2.10901 2.10143 2.08456 2.09712 2.10439 2.08103 2.09777 2.08795 2.09775 2.09749 1.93429 1.89227 1.93482 1.90341 1.89461 1.90404 1.92724 1.83296 1.92548 1.92300 1.93006 1.92300 0.83034 -2.36484 -2.52545 0.64852 -3.08866 -1.08680 3.12375 1.05201 0.04632 -3.08015 3.10415 -0.02232 -1.05039 -3.13889 1.05470 2.17620 0.08770 -2.00189 -0.01465 3.12578 3.10964 0.02402 -0.02698 -3.11260 -0.02922 3.13008 3.10760 -0.01629 1.07413 -2.06627 -2.06245 1.08033 -3.09340 0.05312 -0.00416 -3.14082 0.01441 -3.12885 3.13804 -0.00522 -3.13440 -0.00750 0.00612 3.13302 -0.01127 3.14151 3.12525 -0.00516 0.00623 3.13655 -3.13369 -0.00337 -3.12317 0.04039 -0.01371 -3.13333 3.13139 -0.03237 0.02371 -3.14005 -0.00472 -3.13321 3.11441 -0.01409 -0.01546 3.12769 -3.13475 0.00841 0.01265 -3.12917 3.14105 -0.00078 -0.00241 3.13941 3.13760 -0.00376 -0.00000 0.00000 0.00006 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00075 -0.00007 0.00020 0.00021 0.00021 -0.00042 -0.00041 0.00053 0.00053 -0.00001 -0.00007 -0.00003 -0.00097 -0.00102 -0.00098 -0.00011 0.00003 0.00004 0.00002 0.00020 0.00018 -0.00002 0.00001 -0.00017 -0.00015 0.00027 0.00012 0.00043 0.00029 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00077 -0.00078 -0.00064 -0.00065 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00016 0.00015 0.00006 0.00005 -0.00019 -0.00016 -0.00008 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00004 -0.00002 0.00003 0.00023 -0.00009 -0.00003 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00005 0.00003 -0.00000 0.00004 -0.00004 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0.00001 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00004 2.62121 2.63181 2.59808 2.72272 2.34387 2.53004 2.75213 1.90928 2.42327 2.65236 2.64766 2.80336 2.63162 2.62844 2.04742 2.86204 2.62938 2.04704 2.63673 2.04728 2.04807 2.63028 2.63230 2.63262 2.04684 2.63550 2.04601 2.63927 2.04860 2.63600 2.04840 2.04787 2.06342 2.05636 2.06514 2.06426 2.05844 2.06303 2.09945 1.92452 2.12459 2.06468 2.09095 1.99083 2.06436 2.14328 2.07553 2.14574 2.02811 2.10807 2.11523 2.07102 2.09680 2.19636 2.02183 2.06500 2.09451 2.07050 2.11817 2.08816 2.09294 2.10208 2.09567 2.08717 2.10029 2.03465 2.13022 2.11785 2.14551 2.09833 2.03925 2.07922 2.08258 2.12117 2.07529 2.09862 2.10906 2.10144 2.08456 2.09712 2.10437 2.08104 2.09777 2.08797 2.09773 2.09748 1.93432 1.89226 1.93478 1.90345 1.89462 1.90403 1.92729 1.83299 1.92553 1.92296 1.93000 1.92296 0.83005 -2.36511 -2.52480 0.64927 -3.08873 -1.08660 3.12395 1.05222 0.04590 -3.08056 3.10467 -0.02179 -1.05040 -3.13896 1.05468 2.17523 0.08667 -2.00287 -0.01476 3.12581 3.10968 0.02404 -0.02678 -3.11242 -0.02923 3.13008 3.10742 -0.01645 1.07440 -2.06615 -2.06202 1.08061 -3.09343 0.05310 -0.00416 -3.14082 0.01441 -3.12884 3.13802 -0.00523 -3.13517 -0.00828 0.00548 3.13237 -0.01129 3.14150 3.12524 -0.00517 0.00625 3.13656 -3.13369 -0.00337 -3.12301 0.04054 -0.01365 -3.13328 3.13121 -0.03253 0.02363 -3.14011 -0.00471 -3.13321 3.11442 -0.01408 -0.01542 3.12773 -3.13474 0.00842 0.01261 -3.12923 3.14101 -0.00083 -0.00239 3.13945 3.13762 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000005 0.002460 0.000620 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.368945e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1710.6084668034 37 37 37 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 -0.0401696583 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.926442 0.000000 4.516774 4.620244 0.000000 4.962806 4.052827 2.266314 0.000000 3.233923 1.374724 3.497544 2.678361 0.000000 2.451801 2.712263 2.852172 3.770972 2.464349 0.000000 1.387096 3.021946 3.890744 4.796849 3.205013 1.403576 0.000000 3.702735 3.746215 3.075038 4.416108 3.502504 1.401088 2.407567 0.000000 2.962777 2.229844 2.392388 2.432583 1.282350 1.483469 2.535073 2.484753 0.000000 2.359923 4.164373 4.841421 6.068032 4.518237 2.431069 1.392588 2.780493 3.807174 0.000000 4.171498 4.716086 4.215999 5.772139 4.733852 2.432367 2.787062 1.390912 3.774794 2.414253 0.000000 3.645730 4.884519 4.978414 6.479537 5.144022 2.806790 2.411089 2.408577 4.289415 1.391412 1.395299 0.000000 1.392679 3.322371 4.158619 4.321430 3.174639 3.010105 2.410890 4.356034 2.952616 3.530539 5.067890 4.732103 0.000000 4.080402 3.622261 1.240339 1.338839 2.373042 2.574045 3.666032 3.167337 1.514517 4.850382 4.486461 5.184763 3.670556 0.000000 2.368812 3.423572 5.079594 4.630741 3.383588 4.069975 3.576175 5.467411 3.649638 4.712909 6.274739 5.956848 1.391897 4.350730 0.000000 2.437049 4.310595 3.481535 4.036654 3.778986 3.262132 2.931355 4.413899 3.184242 3.929272 5.137541 4.934803 1.392953 3.338590 2.427892 0.000000 3.649107 4.462678 5.380873 4.644193 4.112274 5.063158 4.753287 6.428531 4.386620 5.921340 7.339089 7.119391 2.401278 4.676662 1.393118 2.794820 0.000000 3.693357 5.164282 3.908378 4.042779 4.432435 4.438405 4.290388 5.560375 4.001245 5.323097 6.396981 6.293873 2.400713 3.748217 2.791399 1.394652 2.413049 0.000000 4.169059 5.234217 4.867050 4.357072 4.582828 5.218467 5.045205 6.470783 4.537745 6.180546 7.395464 7.268258 2.777573 4.406797 2.420900 2.422770 1.396645 1.394909 0.000000 6.198695 5.505262 2.786432 1.456368 4.131221 5.014495 6.029191 5.501634 3.805041 7.239240 6.806693 7.577765 5.405796 2.442196 5.693439 4.834811 5.423076 4.505955 4.827387 0.000000 3.978656 1.440849 5.800439 4.759771 2.310487 4.148816 4.358211 5.154565 3.479006 5.454519 6.108796 6.233698 4.197440 4.678334 3.814973 5.299429 4.680423 5.939774 5.680100 6.144831 0.000000 4.586215 4.109034 2.857490 4.108763 3.637078 2.143138 3.386378 1.083448 2.661013 3.863923 2.149819 3.392886 5.064312 2.986555 6.082892 5.019670 6.918571 6.003902 6.885133 5.075857 5.426950 0.000000 2.541830 4.764902 5.737091 6.893373 5.255501 3.401155 2.135037 3.863459 4.668055 1.083244 3.404813 2.162943 3.730196 5.726497 4.811643 4.222114 6.039579 5.586866 6.371684 8.058014 5.918885 4.946824 0.000000 5.254714 5.613649 4.789970 6.438487 5.593507 3.409997 3.870421 2.147425 4.631527 3.398341 1.083374 2.156908 6.130942 5.183870 7.340500 6.122536 8.377396 7.336956 8.379304 7.370433 6.972330 2.475216 4.306620 0.000000 4.503486 5.867162 5.954496 7.545631 6.208028 3.890563 3.390508 3.393837 5.373156 2.144701 2.156171 1.083794 5.631926 6.239773 6.852202 5.816924 8.032408 7.175658 8.178283 8.609863 7.169247 4.293276 2.490356 2.491590 0.000000 2.563484 3.150221 5.817212 5.237761 3.503348 4.392082 3.821021 5.775045 4.031482 4.877555 6.526194 6.144228 2.141779 4.980114 1.083142 3.400012 2.166171 3.874198 3.411216 6.413772 3.248505 6.417962 4.900945 7.593184 7.002431 0.000000 2.688897 4.708462 3.126589 4.291687 4.169865 2.994207 2.703102 3.891140 3.278950 3.459507 4.457226 4.274278 2.152172 3.339648 3.405824 1.082699 3.877476 2.159942 3.407427 5.022740 5.879671 4.531176 3.838832 5.378057 5.105240 4.286529 0.000000 4.512073 4.959683 6.299382 5.273639 4.701808 5.968975 5.674672 7.346513 5.191804 6.844465 8.287614 8.066486 3.382823 5.497688 2.144860 3.878885 1.084073 3.397569 2.155701 5.996599 4.865244 7.799496 6.919826 9.328829 8.976952 2.492485 4.961524 0.000000 4.574883 6.053184 3.917257 4.305844 5.196110 5.006508 4.974190 5.953687 4.606060 5.903743 6.755793 6.733438 3.381509 4.039686 3.875353 2.143984 3.397989 1.083969 2.154442 4.447729 6.892504 6.308938 6.203916 7.610178 7.573993 4.958081 2.479105 4.297387 0.000000 4.944768 3.592334 3.152200 1.010349 2.273755 4.015878 4.954074 4.808984 2.544047 6.293836 6.180196 6.814304 4.311885 2.023807 4.349125 4.316679 4.360921 4.316046 4.339785 2.145775 4.036921 4.563015 7.069190 6.901627 7.896785 4.802051 4.758226 4.833063 4.764393 0.000000 5.252628 6.157603 5.505266 4.818061 5.421364 6.202231 6.106402 7.411963 5.418021 7.240344 8.375937 8.298923 3.861228 5.085417 3.402446 3.403904 2.155757 2.154036 1.083685 5.009397 6.489147 7.746465 7.430460 9.331482 9.207841 4.309531 4.303049 2.486226 2.484798 4.799493 0.000000 6.788862 6.036404 2.800761 2.108098 4.678986 5.263040 6.410474 5.472639 4.199863 7.515965 6.733639 7.658124 6.140222 2.770983 6.578235 5.516364 6.419721 5.320835 5.803260 1.091913 6.769921 4.872599 8.412053 7.148506 8.652006 7.282755 5.517103 7.042923 5.164448 2.887164 6.016149 0.000000 6.864506 5.893857 3.838491 2.075245 4.550276 5.836226 6.824649 6.396146 4.502512 8.096559 7.738927 8.498989 6.005144 3.314437 6.061004 5.555895 5.640265 5.083708 5.128219 1.088183 6.296278 5.951178 8.888861 8.316844 9.550571 6.709006 5.890014 6.032311 5.079961 2.309084 5.155553 1.775484 0.000000 6.161207 5.968892 2.834765 2.109166 4.627618 5.232857 6.080053 5.793572 4.166519 7.248157 7.011497 7.659567 5.223158 2.773453 5.557623 4.423402 5.140087 3.881557 4.297571 1.092827 6.675616 5.504103 7.987318 7.616785 8.659595 6.410193 4.596096 5.770368 3.620939 2.840938 4.375633 1.773672 1.776627 0.000000 4.912361 2.089904 6.008461 4.746312 2.600864 4.641529 5.109878 5.466224 3.812435 6.208476 6.502761 6.824596 5.081858 4.843175 4.730559 6.053568 5.446775 6.614257 6.350496 6.066319 1.092355 5.533809 6.779880 7.262038 7.773772 4.253306 6.590161 5.578267 7.498036 3.948833 7.078054 6.607339 6.108066 6.747869 0.000000 4.166646 2.018934 6.622813 5.782345 3.212524 4.606904 4.581347 5.551226 4.240830 5.475667 6.308698 6.270736 4.637112 5.571461 4.258721 5.870974 5.268169 6.627662 6.376115 7.190227 1.089273 5.938610 5.808245 7.162281 7.105020 3.488229 6.414620 5.413071 7.623252 5.103866 7.229617 7.792548 7.376913 7.691041 1.789045 0.000000 4.028657 2.088159 5.945276 4.701028 2.583535 4.594335 4.689604 5.759439 3.769864 5.876629 6.761443 6.807727 3.927430 4.791374 3.218764 5.027327 3.880481 5.460408 4.977502 5.995477 1.091700 6.062051 6.248809 7.688196 7.762812 2.630450 5.774382 3.906919 6.446886 3.906370 5.706502 6.762148 6.051018 6.424252 1.795436 1.788507 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8012,-1.878,-.2879;.4412,-.6408,2.3396;-.1461,2.4775,-1.0187;-1.7328,2.298,.5895;-.2983,.3657,1.7652;1.5098,.4382,.0923;1.7426,-.8633,-.3787;2.5439,1.3775,-.014;.2221,.8546,.7;2.9797,-1.2181,-.9108;3.7836,1.0278,-.5389;4.0012,-.2763,-.9849;-.5165,-1.6505,-.6772;-.5706,1.9524,.0218;-1.5042,-2.2968,.0605;-.8365,-.8508,-1.7719;-2.8396,-2.1245,-.2968;-2.1781,-.6774,-2.111;-3.1826,-1.3093,-1.3777;-2.6158,3.2866,-.0137;-.2497,-1.1767,3.4848;2.3673,2.3869,.3377;3.1209,-2.2321,-1.2647;4.5725,1.7677,-.6005;4.9613,-.5598,-1.4002;-1.2191,-2.9046,.9105;-.0537,-.3574,-2.3342;-3.6133,-2.6192,.2792;-2.4338,-.0457,-2.9539;-2.027,1.8016,1.4189;-4.2231,-1.1685,-1.6456;-2.1126,4.2511,-.1069;-3.4897,3.402,.6244;-2.9386,2.9653,-1.0072;-.378,-.4055,4.2478;.3959,-1.9707,3.8579;-1.2167,-1.5863,3.1867; 0.3919604 0.2933072 0.2565846 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= 558 RedAO= T EigKep= 1.24D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.36D-07 NBFU= 556 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= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.767954422229 -954.767954422 1 9.507991161188e+02 -5.649355008025e+03 2.033207622180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11433 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= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.61D-14 1.00D-09 XBig12= 2.82D+02 7.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.61D-14 1.00D-09 XBig12= 4.03D+01 9.40D-01. 111 vectors produced by pass 2 Test12= 3.61D-14 1.00D-09 XBig12= 3.46D-01 5.02D-02. 111 vectors produced by pass 3 Test12= 3.61D-14 1.00D-09 XBig12= 2.33D-03 3.10D-03. 111 vectors produced by pass 4 Test12= 3.61D-14 1.00D-09 XBig12= 5.62D-06 1.53D-04. 100 vectors produced by pass 5 Test12= 3.61D-14 1.00D-09 XBig12= 9.63D-09 7.53D-06. 45 vectors produced by pass 6 Test12= 3.61D-14 1.00D-09 XBig12= 1.33D-11 2.97D-07. 3 vectors produced by pass 7 Test12= 3.61D-14 1.00D-09 XBig12= 1.77D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 703 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.256 7.588 295.635 -28.444 -38.061 284.911 377.272 7.975 314.201 -33.916 -44.065 302.373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31449S Thu May 5 21:34:26 2022 -19.18835 -19.17317 -19.10761 -14.38886 -14.34687 -10.29193 -10.25128 -10.24310 -10.23872 -10.21492 -10.20257 -10.19740 -10.18732 -10.18427 -10.18118 -10.18042 -10.18038 -10.17869 -10.17818 -10.17710 -10.17421 -1.11821 -1.08870 -1.05526 -0.93796 -0.90236 -0.87241 -0.85798 -0.77492 -0.77331 -0.75628 -0.73601 -0.73168 -0.69146 -0.65553 -0.63435 -0.62049 -0.61685 -0.59523 -0.58043 -0.55706 -0.54187 -0.52791 -0.50617 -0.49569 -0.48510 -0.47906 -0.47458 -0.46942 -0.46099 -0.45568 -0.44723 -0.44187 -0.43052 -0.42362 -0.41713 -0.40785 -0.40573 -0.39820 -0.39320 -0.37997 -0.37720 -0.37048 -0.36648 -0.36462 -0.35048 -0.33742 -0.30827 -0.28850 -0.28486 -0.27399 -0.26412 -0.26347 -0.25418 -0.23510 -0.06923 -0.02716 -0.02374 -0.01791 -0.00724 0.00304 0.01536 0.01886 0.02209 0.03345 0.03498 0.03738 0.03959 0.04219 0.04965 0.05459 0.05830 0.05892 0.06111 0.06574 0.07050 0.07206 0.07874 0.08237 0.08491 0.08751 0.09793 0.10238 0.10394 0.10965 0.11332 0.11401 0.12033 0.12060 0.12302 0.12574 0.13001 0.13425 0.13911 0.14308 0.14561 0.14978 0.15268 0.15428 0.15465 0.16246 0.16570 0.16810 0.17291 0.17540 0.18110 0.18356 0.18676 0.18953 0.19194 0.19738 0.19823 0.20038 0.20306 0.20490 0.20902 0.21074 0.21268 0.21759 0.21928 0.22139 0.22416 0.22660 0.22973 0.23440 0.23651 0.24082 0.24347 0.24923 0.25025 0.25112 0.25479 0.25679 0.26193 0.26507 0.26534 0.26570 0.27382 0.27789 0.28085 0.28233 0.28785 0.29206 0.29309 0.30033 0.30408 0.30723 0.30905 0.31358 0.31508 0.31919 0.32242 0.32509 0.33073 0.33590 0.33890 0.34221 0.34498 0.35017 0.35690 0.36004 0.36106 0.36689 0.37085 0.37998 0.38783 0.38874 0.39324 0.40443 0.40808 0.41667 0.43017 0.43314 0.44436 0.45297 0.46293 0.47657 0.48242 0.48823 0.49433 0.50774 0.51052 0.51591 0.53011 0.53846 0.53973 0.54664 0.55076 0.55441 0.56107 0.56677 0.57610 0.58050 0.58209 0.58421 0.59564 0.60140 0.61490 0.62078 0.62514 0.63066 0.63562 0.63692 0.64030 0.64802 0.65565 0.66756 0.67121 0.67767 0.68267 0.68501 0.69102 0.70141 0.70354 0.70680 0.71041 0.71740 0.72013 0.72441 0.72684 0.73435 0.73748 0.74226 0.74368 0.75682 0.75966 0.76267 0.77178 0.78321 0.78876 0.79083 0.79462 0.80157 0.80740 0.82230 0.83338 0.83782 0.84344 0.85013 0.85397 0.85989 0.86423 0.88046 0.88654 0.89163 0.89887 0.91980 0.92022 0.92825 0.93373 0.93682 0.94168 0.95322 0.95967 0.96568 0.98351 0.99309 1.00271 1.01892 1.02916 1.03104 1.04138 1.04949 1.06448 1.06868 1.07259 1.08047 1.08338 1.09440 1.10655 1.11418 1.11978 1.12571 1.13906 1.14034 1.16076 1.16827 1.19470 1.20371 1.21004 1.21871 1.22396 1.25129 1.26477 1.27969 1.29053 1.31508 1.32198 1.33348 1.34014 1.35284 1.35870 1.37509 1.39651 1.40303 1.43051 1.44416 1.45100 1.46127 1.46433 1.48197 1.50070 1.50723 1.51638 1.52587 1.52978 1.53495 1.54241 1.55818 1.56680 1.57036 1.57123 1.58018 1.58194 1.58363 1.58859 1.59865 1.60440 1.60758 1.61994 1.64555 1.65682 1.66326 1.66925 1.67013 1.67525 1.68374 1.69488 1.70917 1.72603 1.72948 1.74185 1.75393 1.75692 1.76162 1.76937 1.78273 1.78842 1.80193 1.80577 1.81520 1.82666 1.83501 1.84538 1.85566 1.88096 1.88331 1.89007 1.90657 1.92160 1.92598 1.92927 1.94116 1.94438 1.95394 1.95915 1.96577 1.97788 1.98286 1.99397 1.99803 2.00844 2.02029 2.02849 2.03823 2.04254 2.05006 2.05834 2.07431 2.08226 2.09426 2.09851 2.11552 2.12744 2.13871 2.15583 2.15846 2.17430 2.20063 2.22340 2.25258 2.26775 2.28319 2.30955 2.33055 2.34579 2.35262 2.36323 2.37070 2.40644 2.42613 2.42918 2.43799 2.44404 2.45044 2.46341 2.47890 2.48950 2.50018 2.51093 2.52740 2.53001 2.54372 2.57943 2.58766 2.60636 2.61446 2.62290 2.63458 2.64198 2.66014 2.67110 2.68518 2.70040 2.71638 2.72963 2.73342 2.74530 2.75534 2.76487 2.76593 2.77766 2.78112 2.78488 2.79132 2.79493 2.81765 2.81834 2.81868 2.82901 2.83154 2.84023 2.85053 2.85184 2.86769 2.88582 2.88952 2.89777 2.91085 2.92896 2.93172 2.94615 2.95151 2.98573 2.99465 3.01079 3.02188 3.03292 3.04846 3.07280 3.08463 3.10718 3.11341 3.11793 3.12932 3.14460 3.16984 3.20240 3.22482 3.23526 3.27222 3.29918 3.33349 3.34994 3.36144 3.38122 3.40059 3.42009 3.42691 3.46712 3.53660 3.54468 3.55136 3.57367 3.59022 3.60402 3.64584 3.65660 3.67559 3.70995 3.76395 3.79122 3.80228 3.82967 3.83523 3.92286 3.95610 3.98780 4.01582 4.01844 4.03512 4.03884 4.08994 4.10933 4.14203 4.16390 4.17340 4.18255 4.25077 4.32063 4.36250 4.70282 4.84037 4.84694 4.87040 5.00249 5.07694 5.13378 5.20129 5.28695 5.43948 5.47114 5.74545 5.84754 5.89498 23.60938 23.63980 23.85922 23.91642 23.93397 23.94362 23.95146 23.96638 23.98504 23.99890 24.06697 24.07974 24.09389 24.10258 24.18660 24.19629 35.55607 35.65981 49.92728 49.99134 50.05253 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060971 0.203696 -0.457587 -0.206697 -0.411988 1.119152 -1.087551 -0.324772 0.603575 -0.076571 -0.134514 -0.304897 0.155739 -0.393967 -0.444569 -0.098544 -0.256555 -0.021931 -0.247616 -0.250538 -0.284077 0.173290 0.168334 0.168411 0.173576 0.169183 0.197377 0.169715 0.169818 0.331367 0.164141 0.182648 0.177909 0.186903 0.177781 0.190413 0.180320 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 O O O N N C C C C C C C C C C C C C C C C -0.060971 0.203696 -0.457587 0.124670 -0.411988 1.119152 -1.087551 -0.151482 0.603575 0.091764 0.033897 -0.131322 0.155739 -0.393967 -0.275385 0.098833 -0.086841 0.147886 -0.083475 0.296921 0.264436 0.00000 -1.31534214e+00 -2.25980018e-01 1.58910756e+00 3.71255918e+02 7.58778122e+00 2.95635099e+02 -2.84440645e+01 -3.80607566e+01 2.84911433e+02 -7.6985 -0.0005 0.0007 0.0010 5.2657 6.7713 23.3331 41.1961 54.5075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6619 41.1802 54.4718 66.7172 73.8901 82.3743 93.5685 109.4620 123.0358 133.3207 161.2930 173.1578 184.0472 242.0045 252.9792 274.2613 308.0658 321.7878 352.9590 374.5982 407.8049 424.2603 431.2803 465.5759 501.6182 508.7284 537.2424 581.5516 603.6190 620.8571 625.7338 636.4468 703.3118 722.7780 750.3786 765.2415 776.9168 788.7041 797.9098 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/w #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 metominostrobin_E CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1710.6084668034 37 37 37 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 -0.0401696583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926442 0.000000 4.516774 4.620244 0.000000 4.962806 4.052827 2.266314 0.000000 3.233923 1.374724 3.497544 2.678361 0.000000 2.451801 2.712263 2.852172 3.770972 2.464349 0.000000 1.387096 3.021946 3.890744 4.796849 3.205013 1.403576 0.000000 3.702735 3.746215 3.075038 4.416108 3.502504 1.401088 2.407567 0.000000 2.962777 2.229844 2.392388 2.432583 1.282350 1.483469 2.535073 2.484753 0.000000 2.359923 4.164373 4.841421 6.068032 4.518237 2.431069 1.392588 2.780493 3.807174 0.000000 4.171498 4.716086 4.215999 5.772139 4.733852 2.432367 2.787062 1.390912 3.774794 2.414253 0.000000 3.645730 4.884519 4.978414 6.479537 5.144022 2.806790 2.411089 2.408577 4.289415 1.391412 1.395299 0.000000 1.392679 3.322371 4.158619 4.321430 3.174639 3.010105 2.410890 4.356034 2.952616 3.530539 5.067890 4.732103 0.000000 4.080402 3.622261 1.240339 1.338839 2.373042 2.574045 3.666032 3.167337 1.514517 4.850382 4.486461 5.184763 3.670556 0.000000 2.368812 3.423572 5.079594 4.630741 3.383588 4.069975 3.576175 5.467411 3.649638 4.712909 6.274739 5.956848 1.391897 4.350730 0.000000 2.437049 4.310595 3.481535 4.036654 3.778986 3.262132 2.931355 4.413899 3.184242 3.929272 5.137541 4.934803 1.392953 3.338590 2.427892 0.000000 3.649107 4.462678 5.380873 4.644193 4.112274 5.063158 4.753287 6.428531 4.386620 5.921340 7.339089 7.119391 2.401278 4.676662 1.393118 2.794820 0.000000 3.693357 5.164282 3.908378 4.042779 4.432435 4.438405 4.290388 5.560375 4.001245 5.323097 6.396981 6.293873 2.400713 3.748217 2.791399 1.394652 2.413049 0.000000 4.169059 5.234217 4.867050 4.357072 4.582828 5.218467 5.045205 6.470783 4.537745 6.180546 7.395464 7.268258 2.777573 4.406797 2.420900 2.422770 1.396645 1.394909 0.000000 6.198695 5.505262 2.786432 1.456368 4.131221 5.014495 6.029191 5.501634 3.805041 7.239240 6.806693 7.577765 5.405796 2.442196 5.693439 4.834811 5.423076 4.505955 4.827387 0.000000 3.978656 1.440849 5.800439 4.759771 2.310487 4.148816 4.358211 5.154565 3.479006 5.454519 6.108796 6.233698 4.197440 4.678334 3.814973 5.299429 4.680423 5.939774 5.680100 6.144831 0.000000 4.586215 4.109034 2.857490 4.108763 3.637078 2.143138 3.386378 1.083448 2.661013 3.863923 2.149819 3.392886 5.064312 2.986555 6.082892 5.019670 6.918571 6.003902 6.885133 5.075857 5.426950 0.000000 2.541830 4.764902 5.737091 6.893373 5.255501 3.401155 2.135037 3.863459 4.668055 1.083244 3.404813 2.162943 3.730196 5.726497 4.811643 4.222114 6.039579 5.586866 6.371684 8.058014 5.918885 4.946824 0.000000 5.254714 5.613649 4.789970 6.438487 5.593507 3.409997 3.870421 2.147425 4.631527 3.398341 1.083374 2.156908 6.130942 5.183870 7.340500 6.122536 8.377396 7.336956 8.379304 7.370433 6.972330 2.475216 4.306620 0.000000 4.503486 5.867162 5.954496 7.545631 6.208028 3.890563 3.390508 3.393837 5.373156 2.144701 2.156171 1.083794 5.631926 6.239773 6.852202 5.816924 8.032408 7.175658 8.178283 8.609863 7.169247 4.293276 2.490356 2.491590 0.000000 2.563484 3.150221 5.817212 5.237761 3.503348 4.392082 3.821021 5.775045 4.031482 4.877555 6.526194 6.144228 2.141779 4.980114 1.083142 3.400012 2.166171 3.874198 3.411216 6.413772 3.248505 6.417962 4.900945 7.593184 7.002431 0.000000 2.688897 4.708462 3.126589 4.291687 4.169865 2.994207 2.703102 3.891140 3.278950 3.459507 4.457226 4.274278 2.152172 3.339648 3.405824 1.082699 3.877476 2.159942 3.407427 5.022740 5.879671 4.531176 3.838832 5.378057 5.105240 4.286529 0.000000 4.512073 4.959683 6.299382 5.273639 4.701808 5.968975 5.674672 7.346513 5.191804 6.844465 8.287614 8.066486 3.382823 5.497688 2.144860 3.878885 1.084073 3.397569 2.155701 5.996599 4.865244 7.799496 6.919826 9.328829 8.976952 2.492485 4.961524 0.000000 4.574883 6.053184 3.917257 4.305844 5.196110 5.006508 4.974190 5.953687 4.606060 5.903743 6.755793 6.733438 3.381509 4.039686 3.875353 2.143984 3.397989 1.083969 2.154442 4.447729 6.892504 6.308938 6.203916 7.610178 7.573993 4.958081 2.479105 4.297387 0.000000 4.944768 3.592334 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6.296278 5.951178 8.888861 8.316844 9.550571 6.709006 5.890014 6.032311 5.079961 2.309084 5.155553 1.775484 0.000000 6.161207 5.968892 2.834765 2.109166 4.627618 5.232857 6.080053 5.793572 4.166519 7.248157 7.011497 7.659567 5.223158 2.773453 5.557623 4.423402 5.140087 3.881557 4.297571 1.092827 6.675616 5.504103 7.987318 7.616785 8.659595 6.410193 4.596096 5.770368 3.620939 2.840938 4.375633 1.773672 1.776627 0.000000 4.912361 2.089904 6.008461 4.746312 2.600864 4.641529 5.109878 5.466224 3.812435 6.208476 6.502761 6.824596 5.081858 4.843175 4.730559 6.053568 5.446775 6.614257 6.350496 6.066319 1.092355 5.533809 6.779880 7.262038 7.773772 4.253306 6.590161 5.578267 7.498036 3.948833 7.078054 6.607339 6.108066 6.747869 0.000000 4.166646 2.018934 6.622813 5.782345 3.212524 4.606904 4.581347 5.551226 4.240830 5.475667 6.308698 6.270736 4.637112 5.571461 4.258721 5.870974 5.268169 6.627662 6.376115 7.190227 1.089273 5.938610 5.808245 7.162281 7.105020 3.488229 6.414620 5.413071 7.623252 5.103866 7.229617 7.792548 7.376913 7.691041 1.789045 0.000000 4.028657 2.088159 5.945276 4.701028 2.583535 4.594335 4.689604 5.759439 3.769864 5.876629 6.761443 6.807727 3.927430 4.791374 3.218764 5.027327 3.880481 5.460408 4.977502 5.995477 1.091700 6.062051 6.248809 7.688196 7.762812 2.630450 5.774382 3.906919 6.446886 3.906370 5.706502 6.762148 6.051018 6.424252 1.795436 1.788507 0.000000 C16H16N2O3 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 0 268.1827999999999 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0.3919604 0.2933072 0.2565846 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= 558 RedAO= T EigKep= 1.24D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.36D-07 NBFU= 556 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= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.767954422206 -954.767954422 1 9.507991165811e+02 -5.649355007747e+03 2.033207621439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 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. PT282S Thu May 5 21:35:03 2022 -19.18835 -19.17317 -19.10761 -14.38886 -14.34687 -10.29193 -10.25128 -10.24310 -10.23872 -10.21492 -10.20257 -10.19740 -10.18732 -10.18427 -10.18118 -10.18042 -10.18038 -10.17869 -10.17818 -10.17710 -10.17421 -1.11821 -1.08870 -1.05526 -0.93796 -0.90236 -0.87241 -0.85798 -0.77492 -0.77331 -0.75628 -0.73601 -0.73168 -0.69146 -0.65553 -0.63435 -0.62049 -0.61685 -0.59523 -0.58043 -0.55706 -0.54187 -0.52791 -0.50617 -0.49569 -0.48510 -0.47906 -0.47458 -0.46942 -0.46099 -0.45568 -0.44723 -0.44187 -0.43052 -0.42362 -0.41713 -0.40785 -0.40573 -0.39820 -0.39320 -0.37997 -0.37720 -0.37048 -0.36648 -0.36462 -0.35048 -0.33742 -0.30827 -0.28850 -0.28486 -0.27399 -0.26412 -0.26347 -0.25418 -0.23510 -0.06923 -0.02716 -0.02374 -0.01791 -0.00724 0.00304 0.01536 0.01886 0.02209 0.03345 0.03498 0.03738 0.03959 0.04219 0.04965 0.05459 0.05830 0.05892 0.06111 0.06574 0.07050 0.07206 0.07874 0.08237 0.08491 0.08751 0.09793 0.10238 0.10394 0.10965 0.11332 0.11401 0.12033 0.12060 0.12302 0.12574 0.13001 0.13425 0.13911 0.14308 0.14561 0.14978 0.15268 0.15428 0.15465 0.16246 0.16570 0.16810 0.17291 0.17540 0.18110 0.18356 0.18676 0.18953 0.19194 0.19738 0.19823 0.20038 0.20306 0.20490 0.20902 0.21074 0.21268 0.21759 0.21928 0.22139 0.22416 0.22660 0.22973 0.23440 0.23651 0.24082 0.24347 0.24923 0.25025 0.25112 0.25479 0.25679 0.26193 0.26507 0.26534 0.26570 0.27382 0.27789 0.28085 0.28233 0.28785 0.29206 0.29309 0.30033 0.30408 0.30723 0.30905 0.31358 0.31508 0.31919 0.32242 0.32509 0.33073 0.33590 0.33890 0.34221 0.34498 0.35017 0.35690 0.36004 0.36106 0.36689 0.37085 0.37998 0.38783 0.38874 0.39324 0.40443 0.40808 0.41667 0.43017 0.43314 0.44436 0.45297 0.46293 0.47657 0.48242 0.48823 0.49433 0.50774 0.51052 0.51591 0.53011 0.53846 0.53973 0.54664 0.55076 0.55441 0.56107 0.56677 0.57610 0.58050 0.58209 0.58421 0.59564 0.60140 0.61490 0.62078 0.62514 0.63066 0.63562 0.63692 0.64030 0.64802 0.65565 0.66756 0.67121 0.67767 0.68267 0.68501 0.69102 0.70141 0.70354 0.70680 0.71041 0.71740 0.72013 0.72441 0.72684 0.73435 0.73748 0.74226 0.74368 0.75682 0.75966 0.76267 0.77178 0.78321 0.78876 0.79083 0.79462 0.80157 0.80740 0.82230 0.83338 0.83782 0.84344 0.85013 0.85397 0.85989 0.86423 0.88046 0.88654 0.89163 0.89887 0.91980 0.92022 0.92825 0.93373 0.93682 0.94168 0.95322 0.95967 0.96568 0.98351 0.99309 1.00271 1.01892 1.02916 1.03104 1.04138 1.04949 1.06448 1.06868 1.07259 1.08047 1.08338 1.09440 1.10655 1.11418 1.11978 1.12571 1.13906 1.14034 1.16076 1.16827 1.19470 1.20371 1.21004 1.21871 1.22396 1.25129 1.26477 1.27969 1.29053 1.31508 1.32198 1.33348 1.34014 1.35284 1.35870 1.37509 1.39651 1.40303 1.43051 1.44416 1.45100 1.46127 1.46433 1.48197 1.50070 1.50723 1.51638 1.52587 1.52978 1.53495 1.54241 1.55818 1.56680 1.57036 1.57123 1.58018 1.58194 1.58363 1.58859 1.59865 1.60440 1.60758 1.61994 1.64555 1.65682 1.66326 1.66925 1.67013 1.67525 1.68374 1.69488 1.70917 1.72603 1.72948 1.74185 1.75393 1.75692 1.76162 1.76937 1.78273 1.78842 1.80193 1.80577 1.81520 1.82666 1.83501 1.84538 1.85566 1.88096 1.88331 1.89007 1.90657 1.92160 1.92598 1.92927 1.94116 1.94438 1.95394 1.95915 1.96577 1.97788 1.98286 1.99397 1.99803 2.00844 2.02029 2.02849 2.03823 2.04254 2.05006 2.05834 2.07431 2.08226 2.09426 2.09851 2.11552 2.12744 2.13871 2.15583 2.15846 2.17430 2.20063 2.22340 2.25258 2.26775 2.28319 2.30955 2.33055 2.34579 2.35262 2.36323 2.37070 2.40644 2.42613 2.42918 2.43799 2.44404 2.45044 2.46341 2.47890 2.48950 2.50018 2.51093 2.52740 2.53001 2.54372 2.57943 2.58766 2.60636 2.61446 2.62290 2.63458 2.64198 2.66014 2.67110 2.68518 2.70040 2.71638 2.72963 2.73342 2.74530 2.75534 2.76487 2.76593 2.77766 2.78112 2.78488 2.79132 2.79493 2.81765 2.81834 2.81868 2.82901 2.83154 2.84023 2.85053 2.85184 2.86769 2.88582 2.88952 2.89777 2.91085 2.92896 2.93172 2.94615 2.95151 2.98573 2.99465 3.01079 3.02188 3.03292 3.04846 3.07280 3.08463 3.10718 3.11341 3.11793 3.12932 3.14460 3.16984 3.20240 3.22482 3.23526 3.27222 3.29918 3.33349 3.34994 3.36144 3.38122 3.40059 3.42009 3.42691 3.46712 3.53660 3.54468 3.55136 3.57367 3.59022 3.60402 3.64584 3.65660 3.67559 3.70995 3.76395 3.79122 3.80228 3.82967 3.83523 3.92286 3.95610 3.98780 4.01582 4.01844 4.03512 4.03884 4.08994 4.10933 4.14203 4.16390 4.17340 4.18255 4.25077 4.32063 4.36250 4.70282 4.84037 4.84694 4.87040 5.00249 5.07694 5.13378 5.20129 5.28695 5.43948 5.47114 5.74545 5.84754 5.89498 23.60938 23.63980 23.85922 23.91642 23.93397 23.94362 23.95146 23.96638 23.98504 23.99890 24.06697 24.07974 24.09389 24.10258 24.18660 24.19629 35.55607 35.65981 49.92728 49.99134 50.05253 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060971 0.203696 -0.457586 -0.206697 -0.411989 1.119153 -1.087551 -0.324772 0.603575 -0.076571 -0.134514 -0.304897 0.155739 -0.393967 -0.444569 -0.098544 -0.256555 -0.021931 -0.247616 -0.250538 -0.284077 0.173290 0.168334 0.168411 0.173576 0.169183 0.197377 0.169715 0.169818 0.331367 0.164141 0.182648 0.177909 0.186903 0.177781 0.190413 0.180320 -0.00000 -3.3433 -0.5744 4.0391 5.2746 -98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339 13.5602 -10.8023 -2.7579 -4.3634 -7.2879 2.0339 -6.1879 14.6997 61.0860 -21.0764 23.4768 -16.4046 -17.9117 -19.6506 46.4532 12.2586 -2948.6956 -2131.2927 -1336.6527 -39.7640 -105.5619 -98.7177 -5.6837 -6.3847 -87.3202 -785.6014 -800.7241 -617.9196 10.9038 -47.5860 -38.5777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-05-05T00:00:00.000 0 Wavefunction metominostrobin_E CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7679544 RMSD=7.357e-09 Dipole=-1.3601474,-0.3624779,1.5248142 Quadrupole=10.3166011,-8.2049367,-2.1116644,-2.9296394,-5.3705943,0.9000356 PG=C01 [X(C16H16N2O3)] 0 0.7508374842 -1.8472026632 -0.4254606305 0 0.3287498892 -0.8620920713 2.2976735996 0 -0.1416936798 2.5676973593 -0.7620455739 0 -1.7732350778 2.2525169491 0.7790294852 0 -0.3867986453 0.202193989 1.802546451 0 1.4669816691 0.4147092186 0.1927793186 0 1.7023819708 -0.838439592 -0.3939310481 0 2.5110505087 1.3489680139 0.2041357213 0 0.1665012589 0.7847621449 0.8030993799 0 2.9507251709 -1.1538521091 -0.9244561618 0 3.7618617134 1.037884539 -0.3186783212 0 3.9813035586 -0.2200090719 -0.8811801263 0 -0.5538285993 -1.5699530771 -0.8261284387 0 -0.5986374986 1.9504680655 0.211952356 0 -1.5663904403 -2.2731291248 -0.1798787756 0 -0.8373231082 -0.6663079137 -1.8475857141 0 -2.8901423387 -2.0536356981 -0.5544217879 0 -2.1677786138 -0.4474509184 -2.2040174871 0 -3.1968915696 -1.135687491 -1.5613445316 0 -2.6315808084 3.30325692 0.2496954753 0 -0.3974992524 -1.4973090719 3.367770219 0 2.3327759549 2.3221267823 0.6457693603 0 3.0936593218 -2.1309701916 -1.369684938 0 4.557937769 1.7720850146 -0.288469788 0 4.950153909 -0.4726956473 -1.2960136925 0 -1.3094996908 -2.9621091694 0.6154257893 0 -0.0355939684 -0.1298653786 -2.3392125431 0 -3.6832459375 -2.5928426462 -0.0489936979 0 -2.3952522903 0.264287451 -2.9893028761 0 -2.0939559399 1.6825155477 1.5491209598 0 -4.2286008906 -0.9591649841 -1.842036898 0 -2.118383213 4.2669692878 0.2623742924 0 -3.5216612133 3.3664773932 0.8725132064 0 -2.9294721516 3.0814326859 -0.7780820437 0 -0.5405916138 -0.8010303539 4.1972037967 0 0.2313378472 -2.3299858293 3.6803859318 0 -1.3591799056 -1.8666012828 3.0063796104 Gaussian 16 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7508,-1.8472,-.4255;.3287,-.8621,2.2977;-.1417,2.5677,-.762;-1.7732,2.2525,.779;-.3868,.2022,1.8025;1.467,.4147,.1928;1.7024,-.8384,-.3939;2.5111,1.349,.2041;.1665,.7848,.8031;2.9507,-1.1539,-.9245;3.7619,1.0379,-.3187;3.9813,-.22,-.8812;-.5538,-1.57,-.8261;-.5986,1.9505,.212;-1.5664,-2.2731,-.1799;-.8373,-.6663,-1.8476;-2.8901,-2.0536,-.5544;-2.1678,-.4475,-2.204;-3.1969,-1.1357,-1.5613;-2.6316,3.3033,.2497;-.3975,-1.4973,3.3678;2.3328,2.3221,.6458;3.0937,-2.131,-1.3697;4.5579,1.7721,-.2885;4.9502,-.4727,-1.296;-1.3095,-2.9621,.6154;-.0356,-.1299,-2.3392;-3.6832,-2.5928,-.049;-2.3953,.2643,-2.9893;-2.094,1.6825,1.5491;-4.2286,-.9592,-1.842;-2.1184,4.267,.2624;-3.5217,3.3665,.8725;-2.9295,3.0814,-.7781;-.5406,-.801,4.1972;.2313,-2.33,3.6804;-1.3592,-1.8666,3.0064; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/w #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 metominostrobin_E CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1710.6084668034 37 37 37 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 -0.0401696583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926442 0.000000 4.516774 4.620244 0.000000 4.962806 4.052827 2.266314 0.000000 3.233923 1.374724 3.497544 2.678361 0.000000 2.451801 2.712263 2.852172 3.770972 2.464349 0.000000 1.387096 3.021946 3.890744 4.796849 3.205013 1.403576 0.000000 3.702735 3.746215 3.075038 4.416108 3.502504 1.401088 2.407567 0.000000 2.962777 2.229844 2.392388 2.432583 1.282350 1.483469 2.535073 2.484753 0.000000 2.359923 4.164373 4.841421 6.068032 4.518237 2.431069 1.392588 2.780493 3.807174 0.000000 4.171498 4.716086 4.215999 5.772139 4.733852 2.432367 2.787062 1.390912 3.774794 2.414253 0.000000 3.645730 4.884519 4.978414 6.479537 5.144022 2.806790 2.411089 2.408577 4.289415 1.391412 1.395299 0.000000 1.392679 3.322371 4.158619 4.321430 3.174639 3.010105 2.410890 4.356034 2.952616 3.530539 5.067890 4.732103 0.000000 4.080402 3.622261 1.240339 1.338839 2.373042 2.574045 3.666032 3.167337 1.514517 4.850382 4.486461 5.184763 3.670556 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5.103866 7.229617 7.792548 7.376913 7.691041 1.789045 0.000000 4.028657 2.088159 5.945276 4.701028 2.583535 4.594335 4.689604 5.759439 3.769864 5.876629 6.761443 6.807727 3.927430 4.791374 3.218764 5.027327 3.880481 5.460408 4.977502 5.995477 1.091700 6.062051 6.248809 7.688196 7.762812 2.630450 5.774382 3.906919 6.446886 3.906370 5.706502 6.762148 6.051018 6.424252 1.795436 1.788507 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8012,-1.878,-.2879;.4412,-.6408,2.3396;-.1461,2.4775,-1.0187;-1.7328,2.298,.5895;-.2983,.3657,1.7652;1.5098,.4382,.0923;1.7426,-.8633,-.3787;2.5439,1.3775,-.014;.2221,.8546,.7;2.9797,-1.2181,-.9108;3.7836,1.0278,-.5389;4.0012,-.2763,-.9849;-.5165,-1.6505,-.6772;-.5706,1.9524,.0218;-1.5042,-2.2968,.0605;-.8365,-.8508,-1.7719;-2.8396,-2.1245,-.2968;-2.1781,-.6774,-2.111;-3.1826,-1.3093,-1.3777;-2.6158,3.2866,-.0137;-.2497,-1.1767,3.4848;2.3673,2.3869,.3377;3.1209,-2.2321,-1.2647;4.5725,1.7677,-.6005;4.9613,-.5598,-1.4002;-1.2191,-2.9046,.9105;-.0537,-.3574,-2.3342;-3.6133,-2.6192,.2792;-2.4338,-.0457,-2.9539;-2.027,1.8016,1.4189;-4.2231,-1.1685,-1.6456;-2.1126,4.2511,-.1069;-3.4897,3.402,.6244;-2.9386,2.9653,-1.0072;-.378,-.4055,4.2478;.3959,-1.9707,3.8579;-1.2167,-1.5863,3.1867; 0.3919604 0.2933072 0.2565846 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= 558 RedAO= T EigKep= 1.24D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.36D-07 NBFU= 556 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= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.767954422210 -954.767954422 1 9.507991165811e+02 -5.649355007747e+03 2.033207621439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 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 3.7371 331.77 0.0045 0.000 75 76 0.70259 -954.630619030 2 Singlet-A 4.3987 281.86 0.0462 0.000 72 76 0.16570 74 76 0.67350 3 Singlet-A 4.4378 279.38 0.0224 0.000 69 76 0.10295 70 76 -0.32354 72 76 -0.17252 73 76 0.57456 4 Singlet-A 4.6131 268.76 0.0298 0.000 72 76 0.64988 73 76 0.20021 74 76 -0.15369 5 Singlet-A 4.7094 263.27 0.0118 0.000 69 76 -0.24442 70 76 0.48608 71 76 -0.24607 73 76 0.33004 6 Singlet-A 4.8564 255.30 0.0314 0.000 69 76 -0.15741 70 76 0.16497 71 76 0.59547 75 77 0.26277 7 Singlet-A 4.9231 251.84 0.0562 0.000 70 76 -0.12258 71 76 -0.24042 73 78 0.15108 75 77 0.59040 8 Singlet-A 5.0494 245.54 0.1227 0.000 72 78 0.12930 74 77 -0.10545 75 78 0.55796 75 79 0.33170 9 Singlet-A 5.1274 241.81 0.0128 0.000 68 76 0.63860 69 76 -0.20761 70 76 -0.11937 10 Singlet-A 5.1689 239.86 0.1788 0.000 72 78 0.14262 73 80 -0.10546 75 77 -0.10928 75 78 -0.38188 75 79 0.51817 PT12193.300S Thu May 5 22:00:30 2022 -19.18835 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1.84538 1.85566 1.88096 1.88331 1.89007 1.90657 1.92160 1.92598 1.92927 1.94116 1.94438 1.95394 1.95915 1.96577 1.97788 1.98286 1.99397 1.99803 2.00844 2.02029 2.02849 2.03823 2.04254 2.05006 2.05834 2.07431 2.08226 2.09426 2.09851 2.11552 2.12744 2.13871 2.15583 2.15846 2.17430 2.20063 2.22340 2.25258 2.26775 2.28319 2.30955 2.33055 2.34579 2.35262 2.36323 2.37070 2.40644 2.42613 2.42918 2.43799 2.44404 2.45044 2.46341 2.47890 2.48950 2.50018 2.51093 2.52740 2.53001 2.54372 2.57943 2.58766 2.60636 2.61446 2.62290 2.63458 2.64198 2.66014 2.67110 2.68518 2.70040 2.71638 2.72963 2.73342 2.74530 2.75534 2.76487 2.76593 2.77766 2.78112 2.78488 2.79132 2.79493 2.81765 2.81834 2.81868 2.82901 2.83154 2.84023 2.85053 2.85184 2.86769 2.88582 2.88952 2.89777 2.91085 2.92896 2.93172 2.94615 2.95151 2.98573 2.99465 3.01079 3.02188 3.03292 3.04846 3.07280 3.08463 3.10718 3.11341 3.11793 3.12932 3.14460 3.16984 3.20240 3.22482 3.23526 3.27222 3.29918 3.33349 3.34994 3.36144 3.38122 3.40059 3.42009 3.42691 3.46712 3.53660 3.54468 3.55136 3.57367 3.59022 3.60402 3.64584 3.65660 3.67559 3.70995 3.76395 3.79122 3.80228 3.82967 3.83523 3.92286 3.95610 3.98780 4.01582 4.01844 4.03512 4.03884 4.08994 4.10933 4.14203 4.16390 4.17340 4.18255 4.25077 4.32063 4.36250 4.70282 4.84037 4.84694 4.87040 5.00249 5.07694 5.13378 5.20129 5.28695 5.43948 5.47114 5.74545 5.84754 5.89498 23.60938 23.63980 23.85922 23.91642 23.93397 23.94362 23.95146 23.96638 23.98504 23.99890 24.06697 24.07974 24.09389 24.10258 24.18660 24.19629 35.55607 35.65981 49.92728 49.99134 50.05253 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060971 0.203696 -0.457586 -0.206697 -0.411989 1.119153 -1.087551 -0.324772 0.603575 -0.076571 -0.134514 -0.304897 0.155739 -0.393967 -0.444569 -0.098544 -0.256555 -0.021931 -0.247616 -0.250538 -0.284077 0.173290 0.168334 0.168411 0.173576 0.169183 0.197377 0.169715 0.169818 0.331367 0.164141 0.182648 0.177909 0.186903 0.177781 0.190413 0.180320 -0.00000 -3.3433 -0.5744 4.0391 5.2746 -98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339 13.5602 -10.8023 -2.7579 -4.3634 -7.2879 2.0339 -6.1879 14.6997 61.0860 -21.0764 23.4768 -16.4046 -17.9117 -19.6506 46.4532 12.2586 -2948.6956 -2131.2927 -1336.6527 -39.7640 -105.5619 -98.7177 -5.6837 -6.3847 -87.3202 -785.6014 -800.7241 -617.9196 10.9038 -47.5860 -38.5777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-05-05T00:00:00.000 0 Electronic spectrum metominostrobin_E CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7679544 RMSD=4.945e-09 PG=C01 [X(C16H16N2O3)] 0 0.7508374842 -1.8472026632 -0.4254606305 0 0.3287498892 -0.8620920713 2.2976735996 0 -0.1416936798 2.5676973593 -0.7620455739 0 -1.7732350778 2.2525169491 0.7790294852 0 -0.3867986453 0.202193989 1.802546451 0 1.4669816691 0.4147092186 0.1927793186 0 1.7023819708 -0.838439592 -0.3939310481 0 2.5110505087 1.3489680139 0.2041357213 0 0.1665012589 0.7847621449 0.8030993799 0 2.9507251709 -1.1538521091 -0.9244561618 0 3.7618617134 1.037884539 -0.3186783212 0 3.9813035586 -0.2200090719 -0.8811801263 0 -0.5538285993 -1.5699530771 -0.8261284387 0 -0.5986374986 1.9504680655 0.211952356 0 -1.5663904403 -2.2731291248 -0.1798787756 0 -0.8373231082 -0.6663079137 -1.8475857141 0 -2.8901423387 -2.0536356981 -0.5544217879 0 -2.1677786138 -0.4474509184 -2.2040174871 0 -3.1968915696 -1.135687491 -1.5613445316 0 -2.6315808084 3.30325692 0.2496954753 0 -0.3974992524 -1.4973090719 3.367770219 0 2.3327759549 2.3221267823 0.6457693603 0 3.0936593218 -2.1309701916 -1.369684938 0 4.557937769 1.7720850146 -0.288469788 0 4.950153909 -0.4726956473 -1.2960136925 0 -1.3094996908 -2.9621091694 0.6154257893 0 -0.0355939684 -0.1298653786 -2.3392125431 0 -3.6832459375 -2.5928426462 -0.0489936979 0 -2.3952522903 0.264287451 -2.9893028761 0 -2.0939559399 1.6825155477 1.5491209598 0 -4.2286008906 -0.9591649841 -1.842036898 0 -2.118383213 4.2669692878 0.2623742924 0 -3.5216612133 3.3664773932 0.8725132064 0 -2.9294721516 3.0814326859 -0.7780820437 0 -0.5405916138 -0.8010303539 4.1972037967 0 0.2313378472 -2.3299858293 3.6803859318 0 -1.3591799056 -1.8666012828 3.0063796104 Gaussian 16 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7508,-1.8472,-.4255;.3287,-.8621,2.2977;-.1417,2.5677,-.762;-1.7732,2.2525,.779;-.3868,.2022,1.8025;1.467,.4147,.1928;1.7024,-.8384,-.3939;2.5111,1.349,.2041;.1665,.7848,.8031;2.9507,-1.1539,-.9245;3.7619,1.0379,-.3187;3.9813,-.22,-.8812;-.5538,-1.57,-.8261;-.5986,1.9505,.212;-1.5664,-2.2731,-.1799;-.8373,-.6663,-1.8476;-2.8901,-2.0536,-.5544;-2.1678,-.4475,-2.204;-3.1969,-1.1357,-1.5613;-2.6316,3.3033,.2497;-.3975,-1.4973,3.3678;2.3328,2.3221,.6458;3.0937,-2.131,-1.3697;4.5579,1.7721,-.2885;4.9502,-.4727,-1.296;-1.3095,-2.9621,.6154;-.0356,-.1299,-2.3392;-3.6832,-2.5928,-.049;-2.3953,.2643,-2.9893;-2.094,1.6825,1.5491;-4.2286,-.9592,-1.842;-2.1184,4.267,.2624;-3.5217,3.3665,.8725;-2.9295,3.0814,-.7781;-.5406,-.801,4.1972;.2313,-2.33,3.6804;-1.3592,-1.8666,3.0064; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/w #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 metominostrobin_E CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 963 A 963 1394 1089 75 75 1710.6084668034 37 37 37 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 -0.0401696583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926442 0.000000 4.516774 4.620244 0.000000 4.962806 4.052827 2.266314 0.000000 3.233923 1.374724 3.497544 2.678361 0.000000 2.451801 2.712263 2.852172 3.770972 2.464349 0.000000 1.387096 3.021946 3.890744 4.796849 3.205013 1.403576 0.000000 3.702735 3.746215 3.075038 4.416108 3.502504 1.401088 2.407567 0.000000 2.962777 2.229844 2.392388 2.432583 1.282350 1.483469 2.535073 2.484753 0.000000 2.359923 4.164373 4.841421 6.068032 4.518237 2.431069 1.392588 2.780493 3.807174 0.000000 4.171498 4.716086 4.215999 5.772139 4.733852 2.432367 2.787062 1.390912 3.774794 2.414253 0.000000 3.645730 4.884519 4.978414 6.479537 5.144022 2.806790 2.411089 2.408577 4.289415 1.391412 1.395299 0.000000 1.392679 3.322371 4.158619 4.321430 3.174639 3.010105 2.410890 4.356034 2.952616 3.530539 5.067890 4.732103 0.000000 4.080402 3.622261 1.240339 1.338839 2.373042 2.574045 3.666032 3.167337 1.514517 4.850382 4.486461 5.184763 3.670556 0.000000 2.368812 3.423572 5.079594 4.630741 3.383588 4.069975 3.576175 5.467411 3.649638 4.712909 6.274739 5.956848 1.391897 4.350730 0.000000 2.437049 4.310595 3.481535 4.036654 3.778986 3.262132 2.931355 4.413899 3.184242 3.929272 5.137541 4.934803 1.392953 3.338590 2.427892 0.000000 3.649107 4.462678 5.380873 4.644193 4.112274 5.063158 4.753287 6.428531 4.386620 5.921340 7.339089 7.119391 2.401278 4.676662 1.393118 2.794820 0.000000 3.693357 5.164282 3.908378 4.042779 4.432435 4.438405 4.290388 5.560375 4.001245 5.323097 6.396981 6.293873 2.400713 3.748217 2.791399 1.394652 2.413049 0.000000 4.169059 5.234217 4.867050 4.357072 4.582828 5.218467 5.045205 6.470783 4.537745 6.180546 7.395464 7.268258 2.777573 4.406797 2.420900 2.422770 1.396645 1.394909 0.000000 6.198695 5.505262 2.786432 1.456368 4.131221 5.014495 6.029191 5.501634 3.805041 7.239240 6.806693 7.577765 5.405796 2.442196 5.693439 4.834811 5.423076 4.505955 4.827387 0.000000 3.978656 1.440849 5.800439 4.759771 2.310487 4.148816 4.358211 5.154565 3.479006 5.454519 6.108796 6.233698 4.197440 4.678334 3.814973 5.299429 4.680423 5.939774 5.680100 6.144831 0.000000 4.586215 4.109034 2.857490 4.108763 3.637078 2.143138 3.386378 1.083448 2.661013 3.863923 2.149819 3.392886 5.064312 2.986555 6.082892 5.019670 6.918571 6.003902 6.885133 5.075857 5.426950 0.000000 2.541830 4.764902 5.737091 6.893373 5.255501 3.401155 2.135037 3.863459 4.668055 1.083244 3.404813 2.162943 3.730196 5.726497 4.811643 4.222114 6.039579 5.586866 6.371684 8.058014 5.918885 4.946824 0.000000 5.254714 5.613649 4.789970 6.438487 5.593507 3.409997 3.870421 2.147425 4.631527 3.398341 1.083374 2.156908 6.130942 5.183870 7.340500 6.122536 8.377396 7.336956 8.379304 7.370433 6.972330 2.475216 4.306620 0.000000 4.503486 5.867162 5.954496 7.545631 6.208028 3.890563 3.390508 3.393837 5.373156 2.144701 2.156171 1.083794 5.631926 6.239773 6.852202 5.816924 8.032408 7.175658 8.178283 8.609863 7.169247 4.293276 2.490356 2.491590 0.000000 2.563484 3.150221 5.817212 5.237761 3.503348 4.392082 3.821021 5.775045 4.031482 4.877555 6.526194 6.144228 2.141779 4.980114 1.083142 3.400012 2.166171 3.874198 3.411216 6.413772 3.248505 6.417962 4.900945 7.593184 7.002431 0.000000 2.688897 4.708462 3.126589 4.291687 4.169865 2.994207 2.703102 3.891140 3.278950 3.459507 4.457226 4.274278 2.152172 3.339648 3.405824 1.082699 3.877476 2.159942 3.407427 5.022740 5.879671 4.531176 3.838832 5.378057 5.105240 4.286529 0.000000 4.512073 4.959683 6.299382 5.273639 4.701808 5.968975 5.674672 7.346513 5.191804 6.844465 8.287614 8.066486 3.382823 5.497688 2.144860 3.878885 1.084073 3.397569 2.155701 5.996599 4.865244 7.799496 6.919826 9.328829 8.976952 2.492485 4.961524 0.000000 4.574883 6.053184 3.917257 4.305844 5.196110 5.006508 4.974190 5.953687 4.606060 5.903743 6.755793 6.733438 3.381509 4.039686 3.875353 2.143984 3.397989 1.083969 2.154442 4.447729 6.892504 6.308938 6.203916 7.610178 7.573993 4.958081 2.479105 4.297387 0.000000 4.944768 3.592334 3.152200 1.010349 2.273755 4.015878 4.954074 4.808984 2.544047 6.293836 6.180196 6.814304 4.311885 2.023807 4.349125 4.316679 4.360921 4.316046 4.339785 2.145775 4.036921 4.563015 7.069190 6.901627 7.896785 4.802051 4.758226 4.833063 4.764393 0.000000 5.252628 6.157603 5.505266 4.818061 5.421364 6.202231 6.106402 7.411963 5.418021 7.240344 8.375937 8.298923 3.861228 5.085417 3.402446 3.403904 2.155757 2.154036 1.083685 5.009397 6.489147 7.746465 7.430460 9.331482 9.207841 4.309531 4.303049 2.486226 2.484798 4.799493 0.000000 6.788862 6.036404 2.800761 2.108098 4.678986 5.263040 6.410474 5.472639 4.199863 7.515965 6.733639 7.658124 6.140222 2.770983 6.578235 5.516364 6.419721 5.320835 5.803260 1.091913 6.769921 4.872599 8.412053 7.148506 8.652006 7.282755 5.517103 7.042923 5.164448 2.887164 6.016149 0.000000 6.864506 5.893857 3.838491 2.075245 4.550276 5.836226 6.824649 6.396146 4.502512 8.096559 7.738927 8.498989 6.005144 3.314437 6.061004 5.555895 5.640265 5.083708 5.128219 1.088183 6.296278 5.951178 8.888861 8.316844 9.550571 6.709006 5.890014 6.032311 5.079961 2.309084 5.155553 1.775484 0.000000 6.161207 5.968892 2.834765 2.109166 4.627618 5.232857 6.080053 5.793572 4.166519 7.248157 7.011497 7.659567 5.223158 2.773453 5.557623 4.423402 5.140087 3.881557 4.297571 1.092827 6.675616 5.504103 7.987318 7.616785 8.659595 6.410193 4.596096 5.770368 3.620939 2.840938 4.375633 1.773672 1.776627 0.000000 4.912361 2.089904 6.008461 4.746312 2.600864 4.641529 5.109878 5.466224 3.812435 6.208476 6.502761 6.824596 5.081858 4.843175 4.730559 6.053568 5.446775 6.614257 6.350496 6.066319 1.092355 5.533809 6.779880 7.262038 7.773772 4.253306 6.590161 5.578267 7.498036 3.948833 7.078054 6.607339 6.108066 6.747869 0.000000 4.166646 2.018934 6.622813 5.782345 3.212524 4.606904 4.581347 5.551226 4.240830 5.475667 6.308698 6.270736 4.637112 5.571461 4.258721 5.870974 5.268169 6.627662 6.376115 7.190227 1.089273 5.938610 5.808245 7.162281 7.105020 3.488229 6.414620 5.413071 7.623252 5.103866 7.229617 7.792548 7.376913 7.691041 1.789045 0.000000 4.028657 2.088159 5.945276 4.701028 2.583535 4.594335 4.689604 5.759439 3.769864 5.876629 6.761443 6.807727 3.927430 4.791374 3.218764 5.027327 3.880481 5.460408 4.977502 5.995477 1.091700 6.062051 6.248809 7.688196 7.762812 2.630450 5.774382 3.906919 6.446886 3.906370 5.706502 6.762148 6.051018 6.424252 1.795436 1.788507 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8012,-1.878,-.2879;.4412,-.6408,2.3396;-.1461,2.4775,-1.0187;-1.7328,2.298,.5895;-.2983,.3657,1.7652;1.5098,.4382,.0923;1.7426,-.8633,-.3787;2.5439,1.3775,-.014;.2221,.8546,.7;2.9797,-1.2181,-.9108;3.7836,1.0278,-.5389;4.0012,-.2763,-.9849;-.5165,-1.6505,-.6772;-.5706,1.9524,.0218;-1.5042,-2.2968,.0605;-.8365,-.8508,-1.7719;-2.8396,-2.1245,-.2968;-2.1781,-.6774,-2.111;-3.1826,-1.3093,-1.3777;-2.6158,3.2866,-.0137;-.2497,-1.1767,3.4848;2.3673,2.3869,.3377;3.1209,-2.2321,-1.2647;4.5725,1.7677,-.6005;4.9613,-.5598,-1.4002;-1.2191,-2.9046,.9105;-.0537,-.3574,-2.3342;-3.6133,-2.6192,.2792;-2.4338,-.0457,-2.9539;-2.027,1.8016,1.4189;-4.2231,-1.1685,-1.6456;-2.1126,4.2511,-.1069;-3.4897,3.402,.6244;-2.9386,2.9653,-1.0072;-.378,-.4055,4.2478;.3959,-1.9707,3.8579;-1.2167,-1.5863,3.1867; 0.3919604 0.2933072 0.2565846 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= 963 RedAO= T EigKep= 1.28D-06 NBF= 963 NBsUse= 958 1.00D-06 EigRej= 9.71D-07 NBFU= 958 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= 1082 1082 1082 1082 1082 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.772854885882 -954.833611778311 -0.060756892429 -954.833652790960 -0.000041012649 -954.833868306016 -0.000215515056 -954.833895555147 -0.000027249131 -954.833899680368 -0.000004125221 -954.833899898558 -0.000000218190 -954.833899944514 -0.000000045956 -954.833899947440 -0.000000002925 -954.833899947554 -0.000000000115 -954.833899947587 -0.000000000032 -954.833899947567 0.000000000020 -954.833899948 12 9.504965998804e+02 -5.649370964260e+03 2.033460149128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322230316 LenY= 11321043306 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. PT13871.800S Thu May 5 22:29:27 2022 -19.18774 -19.17224 -19.10618 -14.38710 -14.34522 -10.28865 -10.24884 -10.24090 -10.23587 -10.21273 -10.20040 -10.19564 -10.18549 -10.18253 -10.17921 -10.17882 -10.17882 -10.17684 -10.17640 -10.17526 -10.17258 -1.11408 -1.08513 -1.05140 -0.93532 -0.89914 -0.86994 -0.85576 -0.77264 -0.77104 -0.75453 -0.73406 -0.72965 -0.68951 -0.65347 -0.63240 -0.61869 -0.61518 -0.59338 -0.57850 -0.55503 -0.53978 -0.52609 -0.50461 -0.49412 -0.48374 -0.47740 -0.47313 -0.46779 -0.46015 -0.45422 -0.44594 -0.44035 -0.42911 -0.42188 -0.41601 -0.40677 -0.40474 -0.39721 -0.39221 -0.37888 -0.37610 -0.36954 -0.36510 -0.36356 -0.34932 -0.33645 -0.30685 -0.28757 -0.28377 -0.27348 -0.26362 -0.26286 -0.25323 -0.23440 -0.06806 -0.02686 -0.02336 -0.01776 -0.00686 0.00208 0.01377 0.01756 0.02057 0.03191 0.03359 0.03661 0.03857 0.04039 0.04865 0.05305 0.05737 0.05790 0.06073 0.06485 0.06901 0.07126 0.07727 0.08074 0.08352 0.08588 0.09800 0.10187 0.10327 0.10825 0.11157 0.11241 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0.56968 0.57294 0.57332 0.57946 0.58146 0.58356 0.58654 0.59128 0.59358 0.59541 0.59730 0.60201 0.60782 0.61051 0.61283 0.61640 0.61827 0.62336 0.63091 0.63196 0.63913 0.64437 0.64874 0.64963 0.65281 0.66241 0.66585 0.66893 0.67770 0.67904 0.68140 0.68712 0.69345 0.69567 0.70283 0.70956 0.71466 0.71739 0.71986 0.72160 0.73034 0.73518 0.73888 0.73962 0.74991 0.75442 0.76460 0.76774 0.77025 0.77805 0.78026 0.78139 0.79102 0.79439 0.80393 0.80590 0.81200 0.81865 0.82880 0.83324 0.83678 0.84168 0.84760 0.85354 0.85580 0.86048 0.86249 0.86786 0.87292 0.87806 0.88140 0.89741 0.90497 0.90603 0.91041 0.92460 0.93084 0.93341 0.94240 0.94528 0.95710 0.96501 0.96942 0.97379 0.98106 0.98677 0.98883 0.99906 1.00332 1.01257 1.02168 1.02407 1.03102 1.03786 1.04568 1.05364 1.05949 1.06108 1.06454 1.06967 1.07728 1.08023 1.08567 1.09858 1.10438 1.10914 1.11199 1.11325 1.11657 1.11847 1.13301 1.13587 1.14123 1.14553 1.14946 1.15070 1.16337 1.16599 1.17035 1.17379 1.17542 1.17918 1.19005 1.19123 1.19395 1.20422 1.21357 1.21760 1.21978 1.22711 1.22811 1.23333 1.23682 1.23718 1.24349 1.25555 1.25969 1.26090 1.26570 1.27346 1.27831 1.28095 1.28367 1.28885 1.29057 1.29563 1.29976 1.30858 1.31447 1.32142 1.32493 1.32706 1.33174 1.33510 1.33871 1.34802 1.35132 1.35815 1.36376 1.36569 1.37001 1.37334 1.37821 1.38457 1.38977 1.39267 1.39843 1.40464 1.40714 1.40935 1.41316 1.42152 1.42201 1.42544 1.43143 1.43613 1.44656 1.45053 1.45471 1.46019 1.46392 1.47056 1.47527 1.47829 1.48188 1.49241 1.50217 1.50459 1.51661 1.52082 1.52283 1.53171 1.53948 1.54182 1.55143 1.55598 1.56554 1.57276 1.57967 1.58889 1.60423 1.60717 1.61951 1.62980 1.63320 1.63641 1.64753 1.65721 1.67149 1.68152 1.68716 1.69007 1.69653 1.70502 1.72246 1.73454 1.73717 1.74537 1.76397 1.77690 1.78770 1.80219 1.80556 1.81586 1.82406 1.84735 1.85523 1.86270 1.87317 1.88316 1.89987 1.90663 1.91319 1.92465 1.92777 1.94281 1.95716 1.96396 1.96625 1.97125 1.97372 1.98793 1.99306 1.99975 2.00438 2.01638 2.02383 2.03258 2.04573 2.05684 2.06088 2.06662 2.06937 2.09092 2.09771 2.10690 2.11403 2.12415 2.12592 2.13605 2.13673 2.14165 2.15383 2.17972 2.18714 2.19056 2.19559 2.19928 2.20282 2.21421 2.23488 2.26037 2.26654 2.28269 2.29262 2.34658 2.35032 2.37486 2.39927 2.40425 2.40938 2.41500 2.43158 2.44304 2.44949 2.46012 2.47368 2.48744 2.49702 2.50250 2.51948 2.52943 2.53575 2.54268 2.55487 2.55982 2.58028 2.60548 2.62112 2.63777 2.65504 2.66221 2.68192 2.68635 2.69383 2.71184 2.71911 2.72638 2.76060 2.76954 2.77205 2.78548 2.79298 2.79791 2.80567 2.81458 2.81750 2.82380 2.82676 2.83334 2.83373 2.85074 2.85940 2.86065 2.87265 2.88208 2.88538 2.89073 2.90305 2.90596 2.91138 2.91625 2.92188 2.92999 2.93609 2.93882 2.94555 2.95309 2.95851 2.96345 2.96740 2.98240 2.98767 3.00055 3.00458 3.01963 3.03284 3.04417 3.05228 3.06244 3.06931 3.08433 3.08699 3.10037 3.11825 3.12742 3.13040 3.15240 3.16037 3.17245 3.18238 3.19003 3.19267 3.20460 3.21248 3.22036 3.22793 3.24404 3.24703 3.25241 3.26033 3.26702 3.27113 3.27723 3.28343 3.29160 3.30215 3.30302 3.30891 3.31549 3.32357 3.33247 3.33860 3.34564 3.35557 3.36139 3.36996 3.38109 3.38371 3.39952 3.40179 3.40733 3.41108 3.42071 3.42648 3.43350 3.43852 3.44457 3.45559 3.47985 3.48455 3.50163 3.50243 3.51034 3.53361 3.53386 3.54208 3.54403 3.55305 3.56536 3.57333 3.57804 3.58402 3.60094 3.60460 3.61469 3.62583 3.63243 3.64426 3.65717 3.66197 3.66547 3.67447 3.68166 3.69168 3.69906 3.70583 3.71758 3.72335 3.73365 3.73755 3.74534 3.75503 3.77384 3.78122 3.79471 3.79948 3.80485 3.81424 3.81860 3.82709 3.83297 3.83908 3.85312 3.86177 3.87727 3.88751 3.89730 3.91881 3.93323 3.95472 3.97828 4.01086 4.04225 4.04598 4.06138 4.07495 4.09916 4.11275 4.12431 4.12661 4.13898 4.16002 4.17332 4.18191 4.19013 4.20390 4.21821 4.22402 4.22980 4.23506 4.24170 4.24621 4.26049 4.26905 4.28433 4.29465 4.29889 4.30663 4.30881 4.31756 4.32208 4.33230 4.33538 4.34357 4.34549 4.35882 4.36187 4.37820 4.38791 4.38994 4.39693 4.40386 4.40705 4.40974 4.43688 4.44958 4.45196 4.46559 4.47191 4.47725 4.48393 4.48977 4.50176 4.51234 4.52385 4.53423 4.54126 4.54697 4.55182 4.56490 4.57931 4.58444 4.59618 4.59714 4.62284 4.62897 4.64306 4.67325 4.68103 4.68690 4.70911 4.72530 4.73025 4.75252 4.77569 4.78837 4.81465 4.81895 4.82880 4.84692 4.87808 4.91398 4.94776 4.95061 4.96553 4.99397 5.00414 5.01165 5.02434 5.06282 5.10786 5.14829 5.17426 5.17925 5.23401 5.23774 5.26501 5.28911 5.33086 5.35265 5.36500 5.40563 5.45508 5.47521 5.48847 5.50293 5.53091 5.54767 5.61661 5.62658 5.64718 5.65473 5.67385 5.67856 5.69784 5.76514 5.77336 5.79396 5.81229 5.82531 5.83447 5.84241 5.90184 5.91968 5.93355 5.94097 5.94599 5.96748 5.97860 5.99187 5.99489 6.01726 6.04079 6.09019 6.17801 6.21782 6.22487 6.28071 6.33051 6.38748 6.46207 6.47573 6.61685 6.69433 6.77342 6.81935 6.85789 6.97099 7.09532 7.09750 7.11635 7.12405 7.13226 7.16299 7.16744 7.19353 7.19670 7.22418 7.23295 7.27938 7.29220 7.30317 7.31169 7.31820 7.33326 7.33605 7.34296 7.35944 7.36579 7.37871 7.38562 7.39228 7.40012 7.40750 7.44400 7.44678 7.45455 7.45731 7.48444 7.50870 7.52218 7.54604 7.57063 7.58142 7.60213 7.61213 7.62798 7.64031 7.65273 7.68329 7.69089 7.71638 7.81428 7.84663 7.86574 7.86905 7.89760 7.92529 7.94525 7.95863 7.96329 7.96565 7.97026 7.97662 7.98217 7.98571 7.99478 8.02315 8.03591 8.04504 8.08755 8.14521 8.15891 8.18857 8.24826 8.27949 8.29944 8.30513 8.32965 8.40082 8.45957 8.47587 8.49408 8.50201 8.58229 8.68878 8.84233 9.37652 9.39829 10.31207 10.37838 10.48952 10.60273 10.64893 10.85402 11.12146 11.21731 11.28103 11.37191 14.44040 14.44464 14.48217 14.50016 14.50298 14.50416 14.51399 14.65535 14.67197 14.84084 14.88665 15.09880 15.10756 15.11374 15.17548 24.01871 24.06579 24.30263 24.38084 24.94716 24.97020 24.97181 24.98419 25.08746 25.21485 25.36610 25.39007 25.40765 25.41451 25.78818 25.80907 36.15464 36.29998 50.27155 50.31564 50.44740 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.854687 -0.178621 -0.921245 -0.767622 -0.833784 1.074326 0.507376 -0.227033 0.433980 -0.341719 -0.360186 -0.349413 1.045623 0.856961 -0.648369 -0.006739 -0.265855 -0.240751 -0.379860 -0.089538 -0.184375 0.166618 0.158615 0.158259 0.158881 0.170918 0.164241 0.154523 0.152107 0.283860 0.157301 0.157509 0.154973 0.174765 0.170703 0.165130 0.183130 -0.00000 -3.2215 -0.7035 4.0404 5.2151 -98.6184 -122.1490 -114.4391 -4.5359 -7.0158 2.1179 13.1171 -10.4135 -2.7036 -4.5359 -7.0158 2.1179 -6.5618 13.3318 59.8899 -20.3384 22.9638 -15.2644 -17.0260 -19.2709 46.1133 11.5057 -2963.0520 -2128.3900 -1341.5447 -41.3636 -102.9746 -97.7078 -3.6407 -5.0791 -84.8531 -788.7206 -800.9184 -616.9766 11.1698 -46.9156 -38.5554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-05-05T00:00:00.000 0 Single Point metominostrobin_E CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.8338999 RMSD=3.308e-09 Dipole=-1.3126681,-0.4135941,1.5217345 Quadrupole=9.9743773,-7.9269475,-2.0474297,-3.0723062,-5.1911036,0.9791808 PG=C01 [X(C16H16N2O3)] 0 0.7508374842 -1.8472026632 -0.4254606305 0 0.3287498892 -0.8620920713 2.2976735996 0 -0.1416936798 2.5676973593 -0.7620455739 0 -1.7732350778 2.2525169491 0.7790294852 0 -0.3867986453 0.202193989 1.802546451 0 1.4669816691 0.4147092186 0.1927793186 0 1.7023819708 -0.838439592 -0.3939310481 0 2.5110505087 1.3489680139 0.2041357213 0 0.1665012589 0.7847621449 0.8030993799 0 2.9507251709 -1.1538521091 -0.9244561618 0 3.7618617134 1.037884539 -0.3186783212 0 3.9813035586 -0.2200090719 -0.8811801263 0 -0.5538285993 -1.5699530771 -0.8261284387 0 -0.5986374986 1.9504680655 0.211952356 0 -1.5663904403 -2.2731291248 -0.1798787756 0 -0.8373231082 -0.6663079137 -1.8475857141 0 -2.8901423387 -2.0536356981 -0.5544217879 0 -2.1677786138 -0.4474509184 -2.2040174871 0 -3.1968915696 -1.135687491 -1.5613445316 0 -2.6315808084 3.30325692 0.2496954753 0 -0.3974992524 -1.4973090719 3.367770219 0 2.3327759549 2.3221267823 0.6457693603 0 3.0936593218 -2.1309701916 -1.369684938 0 4.557937769 1.7720850146 -0.288469788 0 4.950153909 -0.4726956473 -1.2960136925 0 -1.3094996908 -2.9621091694 0.6154257893 0 -0.0355939684 -0.1298653786 -2.3392125431 0 -3.6832459375 -2.5928426462 -0.0489936979 0 -2.3952522903 0.264287451 -2.9893028761 0 -2.0939559399 1.6825155477 1.5491209598 0 -4.2286008906 -0.9591649841 -1.842036898 0 -2.118383213 4.2669692878 0.2623742924 0 -3.5216612133 3.3664773932 0.8725132064 0 -2.9294721516 3.0814326859 -0.7780820437 0 -0.5405916138 -0.8010303539 4.1972037967 0 0.2313378472 -2.3299858293 3.6803859318 0 -1.3591799056 -1.8666012828 3.0063796104