Gaussian 16 GINC-BELVIS24 APULGAR Optimization pyraclostrobin CONF9 gas EM64L-G16RevC.01 11-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 101 101 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18ClN3O4)] C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 369.67399999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3646,.018,-2.6629;1.647,-1.1423,2.773;1.5425,.5224,-2.0885;3.9697,-.1204,-2.318;4.4701,.5688,-.2352;-1.4938,-1.4616,1.5308;2.3233,.5488,-.9623;-.2183,-1.0732,1.3916;1.8706,.8666,1.411;1.8189,1.3378,.1023;2.3857,-.5109,1.7351;1.3986,1.6902,2.4282;1.2517,2.5755,-.1848;.3641,-1.3935,2.5188;-2.4214,-1.1222,.5373;.8396,2.9242,2.1497;.7517,3.3625,.8361;-1.7175,-2.026,2.7396;-.5308,-2.0122,3.4198;-2.2066,.0162,-.2329;-3.5463,-1.906,.3161;3.6755,.3596,-1.1156;-3.1099,.3609,-1.2212;-4.461,-1.549,-.6608;-4.2368,-.4193,-1.4304;.8435,-.7116,-2.176;5.3437,-.3902,-2.5532;2.3776,-1.1405,.842;3.4107,-.4625,2.1014;1.4415,1.3456,3.4535;1.2024,2.9182,-1.2094;.4666,3.5412,2.9563;.3092,4.323,.6079;-2.6957,-2.3612,3.0416;-.3304,-2.3747,4.4128;-1.3362,.6328,-.0527;-3.7068,-2.812,.8856;-2.9407,1.2454,-1.8194;-5.3344,-2.162,-.8333;1.5206,-1.5372,-2.4077;.3028,-.932,-1.2541;.1333,-.5954,-2.993;5.4014,-.7536,-3.5758;5.7289,-1.1526,-1.8745;5.9551,.5071,-2.4517; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3630143/Gau-28486.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3630143/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyraclostrobin CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7269 1.4219 1.3317 1.3706 1.4209 1.3276 1.4199 1.2043 1.3406 1.401 1.3527 1.4179 1.3739 1.3086 1.3919 1.5059 1.3914 1.3914 1.0927 1.0896 1.383 1.0825 1.3827 1.0816 1.4126 1.3912 1.3887 1.3876 1.0818 1.0819 1.3678 1.0772 1.076 1.3826 1.0817 1.3851 1.0822 1.3865 1.0811 1.3852 1.0809 1.0926 1.0913 1.0888 1.0868 1.091 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 116.417 110.3377 115.6727 119.0829 111.7785 128.7106 115.152 117.7941 120.699 105.2502 121.6464 118.3206 120.0126 120.2912 119.0182 120.6804 112.6799 109.687 105.2481 110.4059 110.7015 107.8998 121.2011 119.3772 119.3935 120.0956 119.7315 120.1729 123.1594 124.8324 112.0035 119.253 120.8292 119.9178 119.8763 119.8746 120.2479 119.7511 119.8382 120.4031 107.2599 122.0377 130.6583 103.7044 128.1855 128.1049 119.9244 119.8939 120.1805 120.119 120.5908 119.274 125.3568 111.6524 122.9459 119.9044 119.8128 120.2782 119.6771 120.001 120.31 119.7309 119.8221 120.4466 111.3733 111.5398 105.9309 109.486 109.0124 109.4025 105.7117 111.801 111.764 109.4482 109.4478 108.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 63.4287 -59.9981 -175.8394 -0.8604 179.9886 -104.0997 103.6412 -70.5384 52.1167 171.0687 -0.398 -178.0088 -179.0242 61.9606 -60.0296 173.0813 -0.0571 -27.0543 152.9842 144.7718 -35.1897 -0.3241 177.4987 -172.6348 5.188 137.1241 -41.7245 -71.4883 109.6631 -14.2616 168.0603 -164.9205 17.4014 -178.8327 0.4157 -3.4352 175.3941 178.2089 -2.9618 -141.5444 -18.518 100.8982 36.7842 159.8105 -80.7732 2.6611 -179.2802 -175.7226 2.3361 179.9327 0.0225 1.0887 -178.8215 -0.4688 179.1264 -178.5272 1.068 1.164 -179.8373 -178.9262 0.0725 178.628 -0.5854 -0.6054 -179.8188 179.716 -0.6686 -0.3221 179.2933 179.3244 -2.1489 -0.637 177.8898 -1.4731 179.534 178.9332 -0.0597 0.5328 179.747 -177.0342 2.18 0.8397 -179.9364 -178.7746 0.4493 1.0707 179.8178 -177.4755 1.2716 179.82 -0.4043 0.5998 -179.6245 179.2231 -0.5524 0.4799 -179.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1133 737 2656.8665548133 45 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= 710 RedAO= T EigKep= 1.14D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 7.28D-07 NBFU= 707 Berny optimization. local minimum Step number 16 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00787 0.01125 0.01421 0.01502 0.01519 0.01634 0.01763 0.01862 0.02055 0.02064 0.02099 0.02169 0.02230 0.02241 0.02253 0.02261 0.02266 0.02270 0.02276 0.02280 0.02281 0.02285 0.02286 0.02287 0.02298 0.02299 0.02403 0.02438 0.02570 0.02633 0.02835 0.02951 0.04219 0.06735 0.07052 0.07914 0.08682 0.10280 0.10562 0.10742 0.11170 0.11890 0.14495 0.15783 0.15952 0.15981 0.15987 0.15994 0.15997 0.15998 0.15999 0.16000 0.16004 0.16047 0.16070 0.16080 0.16160 0.16257 0.16465 0.21787 0.22010 0.22056 0.22559 0.22682 0.23076 0.23845 0.23875 0.24242 0.24572 0.24719 0.24884 0.24969 0.25000 0.25036 0.25294 0.25822 0.26913 0.29030 0.30412 0.32279 0.33571 0.34052 0.34494 0.34616 0.34693 0.34745 0.34874 0.35036 0.35197 0.35626 0.35740 0.35754 0.35774 0.35799 0.35831 0.35852 0.35878 0.35958 0.36344 0.36496 0.39152 0.41223 0.41538 0.41746 0.42940 0.43244 0.43480 0.43552 0.45015 0.45666 0.47216 0.47603 0.47613 0.47962 0.48098 0.48124 0.48360 0.48723 0.50547 0.50828 0.51418 0.54746 0.56800 0.59006 0.60254 0.62794 0.89341 1.02357 -3.67568538e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.32341 2.73063 2.54260 2.64771 2.72278 2.54334 2.72065 2.29216 2.58097 2.66940 2.58064 2.70090 2.60961 2.50016 2.64242 2.85475 2.63989 2.63919 2.06120 2.05795 2.62727 2.04824 2.62604 2.04569 2.68126 2.64197 2.63902 2.63736 2.04846 2.04836 2.59772 2.03630 2.03441 2.62638 2.04471 2.62967 2.04671 2.63141 2.04543 2.62941 2.04513 2.06586 2.06235 2.06051 2.05588 2.06231 2.06151 2.02921 1.91802 2.00251 2.08733 1.94638 2.24315 2.00400 2.06239 2.12622 1.82706 2.12080 2.06588 2.09602 2.09825 2.07488 2.10973 1.96279 1.90262 1.82919 1.92974 1.93975 1.89616 2.11359 2.07030 2.09848 2.09286 2.07610 2.11419 2.15054 2.17182 1.96078 2.08520 2.10233 2.09566 2.09235 2.09320 2.09760 2.09118 2.09120 2.10073 1.87470 2.12196 2.28585 1.81583 2.22848 2.23880 2.09274 2.08411 2.10633 2.09529 2.09953 2.08814 2.18129 1.94879 2.15174 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0.00001 0.00006 0.00002 -0.00002 -0.00006 -0.00001 -0.00000 0.00006 0.00007 -0.00001 0.00006 0.00002 0.00006 -0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00013 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00015 0.00009 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00002 -0.00024 -0.00026 -0.00028 -0.00021 -0.00023 -0.00025 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00007 -0.00006 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 3.32344 2.73060 2.54261 2.64771 2.72279 2.54334 2.72067 2.29215 2.58099 2.66938 2.58064 2.70089 2.60961 2.50015 2.64243 2.85474 2.63990 2.63920 2.06121 2.05795 2.62726 2.04824 2.62603 2.04569 2.68127 2.64197 2.63902 2.63737 2.04846 2.04836 2.59771 2.03630 2.03440 2.62639 2.04471 2.62967 2.04671 2.63140 2.04543 2.62941 2.04513 2.06586 2.06236 2.06051 2.05588 2.06230 2.06151 2.02919 1.91798 2.00250 2.08733 1.94638 2.24314 2.00401 2.06237 2.12624 1.82704 2.12077 2.06588 2.09605 2.09823 2.07490 2.10973 1.96279 1.90263 1.82921 1.92970 1.93977 1.89615 2.11359 2.07031 2.09848 2.09285 2.07610 2.11418 2.15055 2.17180 1.96079 2.08521 2.10232 2.09565 2.09236 2.09320 2.09760 2.09118 2.09120 2.10072 1.87471 2.12194 2.28585 1.81582 2.22847 2.23882 2.09274 2.08410 2.10633 2.09530 2.09952 2.08814 2.18131 1.94877 2.15174 2.08760 2.09934 2.09619 2.08463 2.10187 2.09648 2.08697 2.08594 2.11027 1.91894 1.92745 1.83467 1.93216 1.91975 1.92865 1.83571 1.92994 1.92984 1.93199 1.93031 1.90555 1.15724 -0.98929 -3.01655 -0.01298 3.13966 -1.90431 1.67276 -1.23199 0.90521 2.98562 -0.00859 -3.09551 -3.13328 1.06361 -1.04903 3.03284 0.00185 -0.48386 2.65644 2.52611 -0.61678 -0.00619 3.09986 -3.02480 0.08125 2.40818 -0.70615 -1.18645 1.98240 -0.25219 2.94298 -2.92632 0.26885 -3.12856 0.00318 -0.04503 3.06875 3.12992 -0.03948 -2.44784 -0.31657 1.79069 0.65983 2.79110 -1.38483 0.03595 3.13453 -3.07277 0.02581 3.12803 -0.00343 0.01389 -3.11758 -0.00675 3.12699 -3.10464 0.02910 0.01616 -3.13912 -3.13578 -0.00788 3.12477 -0.00462 -0.00683 -3.13621 3.14036 -0.00560 0.00006 3.13728 3.12736 -0.03720 -0.01554 3.10309 -0.01973 3.13563 3.12973 0.00191 0.00750 3.13679 -3.09398 0.03531 0.01161 3.14098 -3.12556 0.00381 0.01911 3.13922 -3.09967 0.02044 3.13752 -0.00799 0.00813 -3.13738 3.13027 -0.00741 0.01010 -3.12758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001658 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.770905e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7587 1.445 1.3455 1.4011 1.4408 1.3459 1.4397 1.213 1.3658 1.4126 1.3656 1.4293 1.3809 1.323 1.3983 1.5107 1.397 1.3966 1.0907 1.089 1.3903 1.0839 1.3896 1.0825 1.4189 1.3981 1.3965 1.3956 1.084 1.0839 1.3747 1.0776 1.0766 1.3898 1.082 1.3916 1.0831 1.3925 1.0824 1.3914 1.0822 1.0932 1.0914 1.0904 1.0879 1.0913 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 116.2649 109.8944 114.7354 119.5952 111.5192 128.523 114.8206 118.1665 121.8232 104.6827 121.5127 118.3662 120.0934 120.2207 118.8818 120.8787 112.4594 109.0119 104.8049 110.5661 111.1395 108.6419 121.1 118.6196 120.2342 119.9119 118.9516 121.1339 123.2168 124.4361 112.3445 119.473 120.4547 120.0723 119.883 119.9316 120.1838 119.8158 119.8167 120.3628 107.4125 121.5791 130.9693 104.0393 127.6827 128.2738 119.9051 119.4107 120.6837 120.0512 120.2941 119.6416 124.9789 111.6575 123.2856 119.6108 120.2831 120.1023 119.4411 120.428 120.1194 119.5748 119.5158 120.9091 109.9477 110.4339 105.1186 110.7052 109.9933 110.5037 105.1794 110.5772 110.5723 110.6942 110.5987 109.1789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 66.2955 -56.6941 -172.8474 -0.7346 179.9018 -109.126 95.8279 -70.5884 51.8642 171.0634 -0.4879 -177.3551 -179.5152 60.9494 -60.0958 173.7698 0.1043 -27.7202 152.2058 144.7411 -35.3329 -0.3503 177.6092 -173.3066 4.6529 137.9738 -40.4654 -67.9852 113.5756 -14.4413 168.6293 -167.6553 15.4153 -179.252 0.1804 -2.5842 175.8235 179.3289 -2.2634 -140.2369 -18.1234 102.6151 37.8175 159.931 -79.3306 2.0603 179.5945 -176.0547 1.4795 179.2249 -0.1958 0.7963 -178.6244 -0.3867 179.1633 -177.8813 1.6686 0.9262 -179.8587 -179.666 -0.4509 179.037 -0.2642 -0.3873 -179.6886 179.9297 -0.32 0.0034 179.7536 179.184 -2.1316 -0.8903 177.7941 -1.1309 179.6583 179.3203 0.1095 0.4252 179.7208 -177.2724 2.0232 0.6649 179.9647 -179.0821 0.2177 1.0948 179.8637 -177.5982 1.1707 179.7664 -0.4575 0.4654 -179.7586 179.3517 -0.4245 0.579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0523002592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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4.147917 3.298043 4.296375 5.327057 3.943960 4.817852 4.236425 5.755055 5.161182 5.722151 5.953893 3.622944 5.173538 3.181327 4.135493 5.556812 5.093445 0.000000 10.645496 6.462763 3.994587 1.439706 2.662219 7.892855 3.570928 6.711554 5.435791 4.793045 5.155997 6.732759 5.682071 7.069607 8.250091 7.393994 6.940683 8.837181 8.414803 7.820510 9.294389 2.346418 8.517069 9.900123 9.534623 4.445170 0.000000 8.647480 2.074746 3.521723 3.620837 2.812430 3.944848 2.475317 2.628292 2.151625 2.653128 1.090739 3.398951 4.030466 2.625311 4.822125 4.554145 4.804982 4.603289 3.986176 4.879076 6.008487 2.718526 6.094683 7.039556 7.065346 3.493336 4.473098 0.000000 10.132312 2.019443 4.765385 4.484843 2.737774 5.083547 3.442533 3.772522 2.157472 3.149790 1.089018 2.969535 4.398760 3.234425 6.142745 4.265411 4.848186 5.435552 4.460391 6.203044 7.383872 3.335627 7.478993 8.489813 8.520706 5.091162 5.022645 1.770609 0.000000 9.528892 2.592241 5.636767 6.496410 4.863988 4.648406 4.586554 3.702338 2.139362 3.379260 2.697306 1.083882 3.863020 3.162125 5.631204 2.150643 3.395633 4.805717 3.976261 5.582779 6.929931 5.198296 6.846224 7.982151 7.936931 6.117015 7.391447 3.720363 2.984016 0.000000 7.602573 5.722144 2.556467 4.332321 4.217600 5.909475 2.628628 5.017763 3.401608 2.141513 4.677950 3.861694 1.082534 5.792319 5.835040 3.399382 2.158375 7.037605 7.018417 4.743411 7.102959 3.611397 5.229617 7.439983 6.611347 3.816396 5.580515 4.699311 5.243753 4.945257 0.000000 9.258150 4.862955 6.005151 7.390830 6.005562 5.772801 5.293165 5.077449 3.405526 3.864054 4.665862 2.147534 3.393573 5.052770 6.282676 1.083997 2.155018 6.165918 5.771910 5.780675 7.573291 6.141872 6.723149 8.310931 7.930217 6.782430 8.437827 5.499291 5.055764 2.477091 4.300097 0.000000 8.286395 6.060265 4.832659 6.554494 5.769564 6.309478 4.577350 5.605514 3.891182 3.393780 5.399901 3.395925 2.145689 6.105960 6.354395 2.156869 1.083945 7.147300 7.069917 5.367435 7.630811 5.550623 5.922749 8.028901 7.266929 5.868304 7.719089 5.866685 5.917600 4.295137 2.488371 2.488549 0.000000 6.767426 4.544804 7.247109 8.731445 8.368857 2.137119 7.049054 3.270650 5.910143 6.597385 5.610238 5.931746 7.196794 3.267480 2.817123 6.590423 7.186471 1.077564 2.234555 4.091649 2.895806 8.024557 5.091982 4.188928 5.121141 6.532076 9.841345 5.666577 6.500482 5.709387 7.894192 6.897768 7.888905 0.000000 9.070797 2.849486 7.374619 8.227325 7.256554 3.258531 6.668387 3.311270 4.964885 6.100808 4.268441 4.889675 6.972222 2.244913 4.607627 5.935279 6.896271 2.209529 1.076561 5.593305 5.249867 7.309171 6.897649 6.621953 7.328981 6.951034 9.088204 4.652677 4.808992 4.274906 7.891935 6.212538 7.783746 2.748344 0.000000 4.882602 4.559406 3.462193 5.755221 5.869673 2.640098 3.783933 2.532536 3.705274 3.372199 4.383553 4.088824 3.437486 3.741514 2.147338 4.148794 3.830673 3.897485 4.477148 1.082013 3.397032 5.132227 2.153402 3.875897 3.391338 3.243656 7.154500 4.242006 5.439483 4.757898 3.745526 4.869079 4.380728 4.526427 5.516771 0.000000 4.872098 5.942518 6.901196 8.591515 8.859834 2.674090 7.157024 3.954651 6.817932 7.057180 6.614015 7.162511 7.566505 4.623038 2.156207 7.666940 7.849344 2.832155 4.144815 3.404004 1.083073 8.207441 3.873409 2.144832 3.384054 5.873356 9.776018 6.305600 7.621611 7.265920 7.973633 8.154152 8.458834 2.422733 4.906995 4.292402 0.000000 2.865437 7.022256 4.524925 7.027311 7.713826 4.574509 5.441952 4.865254 6.011267 5.320334 6.765281 6.371188 4.970488 6.131738 3.396902 6.090860 5.386166 5.781509 6.678442 2.149507 3.873141 6.758565 1.082395 3.400128 2.149990 4.194720 8.454289 6.468213 7.797418 7.122391 4.759949 6.691921 5.511483 6.079261 7.720933 2.487801 4.955739 0.000000 2.863315 7.985285 7.508148 9.513437 10.187037 4.587543 8.167697 5.733681 8.296464 8.171024 8.385371 8.657721 8.372424 6.699811 3.398872 8.853074 8.703195 5.109592 6.447505 3.876177 2.152471 9.326377 3.400235 1.082237 2.149089 6.471995 10.788437 7.983420 9.451165 8.977621 8.499032 9.335343 9.081786 4.705774 7.282075 4.958110 2.475415 4.289985 0.000000 7.014409 5.330558 2.084672 2.636209 4.158446 5.005235 2.671814 4.250307 4.625932 3.891304 4.468432 5.923882 4.730493 5.163895 4.939705 6.510626 5.997262 6.182419 6.304727 4.540105 5.773943 3.059570 5.073096 6.215818 5.891982 1.093206 3.796920 3.502455 5.120384 6.640190 4.623840 7.563724 6.763943 7.011062 7.239130 4.232293 6.340338 5.199487 7.052648 0.000000 5.937688 4.315126 2.089265 3.776755 4.502317 3.358772 2.530079 2.702500 3.676828 3.134303 3.734456 4.771972 3.892685 3.838498 3.254494 5.305656 4.926301 4.631081 4.904836 2.836781 4.274038 3.548814 3.626253 4.845514 4.562554 1.091351 5.099205 2.998091 4.663256 5.455470 4.024872 6.284713 5.707399 5.446921 5.922069 2.510894 4.928225 3.924946 5.797871 1.797161 0.000000 5.480051 6.062469 2.021002 3.868735 5.277768 4.875355 3.229963 4.425600 5.037396 4.088014 5.317034 6.106663 4.446586 5.615071 4.344800 6.359398 5.620047 6.208073 6.638334 3.562918 5.100956 4.112921 3.694112 5.206286 4.564597 1.090377 5.186112 4.554003 6.149233 6.937665 4.117943 7.342895 6.174412 6.899774 7.676071 3.378046 5.898612 3.615525 6.066484 1.788614 1.792650 0.000000 10.704176 7.318146 4.384899 2.019052 3.718867 8.436891 4.274870 7.346796 6.340599 5.599576 6.061046 7.665024 6.412953 7.810632 8.667609 8.280768 7.730889 9.435862 9.120464 8.215991 9.610971 3.224468 8.780108 10.111162 9.716931 4.664944 1.087924 5.277736 6.009957 8.355941 6.177614 9.341049 8.457455 10.398001 9.835035 7.640978 10.101773 8.686707 10.943799 3.896988 5.448998 5.237725 0.000000 11.035231 6.057284 4.544261 2.090023 2.660514 7.768579 3.910266 6.570263 5.419448 5.045542 4.851707 6.722850 6.116617 6.756371 8.281020 7.560322 7.300841 8.583300 8.047745 8.028057 9.303985 2.649572 8.846527 10.031358 9.812207 4.808573 1.091326 4.161206 4.589887 7.241745 6.187952 8.583157 8.171094 9.594299 8.630021 7.396486 9.674401 8.908012 10.897850 4.073419 5.282937 5.663294 1.792677 0.000000 11.325088 6.900400 4.465340 2.089642 2.654719 8.562057 3.932978 7.321860 5.638906 4.972527 5.522297 6.824507 5.715295 7.621293 8.945715 7.384905 6.901256 9.494310 9.002352 8.431203 10.064611 2.643184 9.131210 10.669301 10.231722 5.180472 1.090907 5.018447 5.259595 7.501353 5.587000 8.385997 7.614262 10.524763 9.641830 7.670175 10.586614 8.985974 11.597176 4.680672 5.835364 5.901675 1.791300 1.778566 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6474,-2.3145,.5551;-1.6882,2.7911,-.9188;-1.3184,-2.2763,.1113;-3.4551,-2.573,-1.2639;-4.3991,-.68,-.4394;1.599,1.8082,-.8486;-2.2408,-1.2224,.0747;.2715,1.514,-.7196;-2.1946,1.1168,.8069;-2.0756,-.2444,1.1038;-2.441,1.5987,-.6035;-2.0398,2.0386,1.8451;-1.7622,-.6714,2.3961;-.3501,2.6565,-.962;2.5651,.8302,-.5235;-1.7319,1.6221,3.1353;-1.5808,.262,3.4095;1.7924,3.1223,-1.1657;.5532,3.7104,-1.2559;2.2599,-.1489,.4268;3.8157,.8365,-1.1449;-3.4633,-1.4467,-.5271;3.2031,-1.1163,.7524;4.7671,-.1207,-.8059;4.4524,-1.0936,.1378;-.3982,-2.161,-.9914;-4.6808,-2.8397,-1.9704;-2.1901,.8192,-1.324;-3.4829,1.8817,-.7455;-2.1247,3.0951,1.6183;-1.6556,-1.7318,2.5862;-1.6027,2.3546,3.9238;-1.3354,-.071,4.4114;2.7811,3.5384,-1.2686;.3166,4.7356,-1.4839;1.2891,-.1413,.9046;4.0432,1.5715,-1.9072;2.9736,-1.8768,1.4876;5.7374,-.1228,-1.2852;-.9115,-2.3846,-1.9304;.0396,-1.1617,-1.0195;.3709,-2.9097,-.7995;-4.5074,-3.7748,-2.4986;-4.9012,-2.0347,-2.6735;-5.5118,-2.9422,-1.2711; 0.2377315 0.1150395 0.0982590 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 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= 710 RedAO= T EigKep= 1.24D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.37D-07 NBFU= 707 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 6.45669009e-01 1.87096337e-01 -5.69043349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009691706 0.003598741 -0.010404861 0.006671722 -0.002969477 0.010353473 -0.008392871 0.006550281 -0.015041149 -0.004293378 -0.004260248 -0.011616850 0.011430917 0.002008011 0.011294370 -0.010564815 -0.001832864 -0.004502971 0.005703847 -0.002035330 0.009403711 0.010910312 0.007838017 -0.013954177 0.001755669 -0.000690737 0.001197927 -0.002019838 0.002746310 0.003281930 0.008947653 0.002473299 -0.007419763 0.000600444 -0.000816195 0.005374996 -0.000426565 0.002668544 -0.004995793 -0.000067030 -0.004498104 0.008188961 -0.002223270 0.000824149 -0.001509070 -0.001813730 0.002827529 0.004079625 -0.002354823 0.004640403 -0.001310437 -0.008975758 -0.005828480 0.008129210 0.002554800 -0.002425770 0.007670915 0.004167057 0.004292771 -0.000422862 -0.001933635 -0.005090764 0.002352520 -0.004437722 0.001187676 0.001734649 0.001876412 0.004846441 -0.002405061 -0.003983782 -0.004015440 0.000303832 0.004162674 -0.001451048 0.004375097 -0.007606182 -0.010246594 -0.001804448 0.011717856 -0.003188062 -0.003978161 -0.000705050 0.000162778 0.000008101 0.000345302 0.000071517 0.000194713 0.000200087 -0.001935305 0.000479883 0.000514746 -0.001360472 -0.001439172 -0.000561827 0.000955304 0.001194267 -0.000560233 0.001388298 -0.000369832 -0.000399418 -0.000010019 -0.000402456 0.000513542 0.000051918 0.000360695 0.000580362 -0.000591114 0.000481700 0.000380609 -0.000505902 0.000826881 -0.000363396 0.000812278 -0.000940751 -0.001063494 -0.000270433 -0.000626920 0.002972526 0.000269835 -0.000213245 0.000215187 0.001486690 0.001635171 -0.000481229 0.001210051 -0.001369342 -0.000885749 -0.000331331 -0.001423017 -0.001345229 -0.000220353 0.001990785 -0.001070998 0.001663200 0.001236925 0.015041149 0.004713151 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.52710073973 -1660.52710166327 -0.000000923539 -1660.52710163471 0.000000028554 -1660.52710168247 -0.000000047756 -1660.52710168427 -0.000000001798 -1660.52710168418 0.000000000083 -1660.52710168456 -0.000000000378 -1660.52710168440 0.000000000162 -1660.52710168435 0.000000000055 -1660.52710168 9 1.654648657126e+03 -9.162016764504e+03 3.212824958554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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) PT192461.900S 2022-05-11T13:19:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.371569 -0.080484 0.286007 -0.117089 -0.268360 0.366633 -0.400836 -0.037406 0.019787 0.048413 -0.349512 -0.069144 -0.078439 -0.103644 -0.765634 -0.282104 -0.190464 -0.049993 -0.271621 0.229734 -0.204457 0.069189 -0.670437 -0.609850 0.866032 -0.299675 -0.125258 0.139475 0.199812 0.122846 0.132800 0.122272 0.122997 0.129670 0.129097 0.224849 0.121453 0.147920 0.149323 0.156094 0.179252 0.158942 0.155398 0.161880 0.162964 -0.00000 -101.56102 -19.17716 -19.17486 -19.16362 -19.10737 -14.40796 -14.40001 -14.33443 -10.32991 -10.26030 -10.24904 -10.24280 -10.23175 -10.23121 -10.22500 -10.22397 -10.21560 -10.20436 -10.20378 -10.20185 -10.19762 -10.19228 -10.18225 -10.18138 -10.18030 -10.17959 -10.17883 -9.47556 -7.24015 -7.23038 -7.23008 -1.13517 -1.09288 -1.09102 -1.05700 -1.02990 -0.91089 -0.90759 -0.87606 -0.85558 -0.83001 -0.80611 -0.78272 -0.77827 -0.76651 -0.73960 -0.72814 -0.70268 -0.69314 -0.65364 -0.64023 -0.63388 -0.61775 -0.60624 -0.58092 -0.57126 -0.56800 -0.55662 -0.54010 -0.52600 -0.51103 -0.50309 -0.49782 -0.49405 -0.48131 -0.47743 -0.47343 -0.46903 -0.46335 -0.45796 -0.45373 -0.44914 -0.44673 -0.44492 -0.43697 -0.43474 -0.41871 -0.41458 -0.41141 -0.40006 -0.39197 -0.38635 -0.38383 -0.37564 -0.37271 -0.36474 -0.35793 -0.34834 -0.33924 -0.32501 -0.31890 -0.31606 -0.30882 -0.29579 -0.28417 -0.27939 -0.27734 -0.26754 -0.25564 -0.24176 -0.22660 -0.04673 -0.04055 -0.02712 -0.02207 -0.00741 0.00225 0.00470 0.00692 0.00832 0.01083 0.01874 0.02218 0.02700 0.02808 0.03204 0.03407 0.03839 0.04321 0.04377 0.04568 0.04997 0.05079 0.05515 0.06035 0.06277 0.06685 0.07056 0.07244 0.07642 0.07818 0.08176 0.08424 0.09084 0.09277 0.09633 0.09902 0.10098 0.10645 0.10661 0.11379 0.11622 0.11758 0.12285 0.12423 0.12575 0.12728 0.12872 0.13319 0.13536 0.13973 0.14040 0.14386 0.14644 0.14844 0.15175 0.15479 0.15668 0.15980 0.16222 0.16354 0.16755 0.17007 0.17129 0.17496 0.17688 0.17861 0.18140 0.18526 0.18584 0.18799 0.18863 0.19172 0.19500 0.19642 0.20254 0.20318 0.20558 0.20847 0.21051 0.21119 0.21364 0.21579 0.21908 0.22096 0.22361 0.22520 0.22980 0.23095 0.23327 0.23665 0.23938 0.24164 0.24563 0.24783 0.24854 0.25076 0.25307 0.25748 0.25920 0.26072 0.26448 0.26621 0.27216 0.27588 0.27865 0.28154 0.28225 0.28295 0.28874 0.29045 0.29713 0.29872 0.30103 0.30303 0.30690 0.31159 0.31407 0.31941 0.32208 0.32286 0.32997 0.33170 0.33538 0.33783 0.33982 0.34322 0.34946 0.35067 0.35272 0.35959 0.36386 0.36553 0.36943 0.37193 0.37355 0.37792 0.38061 0.38575 0.38676 0.39448 0.39802 0.40314 0.41476 0.42023 0.42076 0.43176 0.43521 0.43988 0.44682 0.44937 0.45163 0.45607 0.45858 0.46394 0.46720 0.47353 0.48621 0.49053 0.49352 0.50043 0.50635 0.51354 0.51696 0.52255 0.53175 0.54242 0.54516 0.54620 0.55277 0.55625 0.56501 0.56766 0.57173 0.57768 0.58116 0.58690 0.58856 0.59211 0.59705 0.60232 0.60971 0.61725 0.61878 0.62655 0.63029 0.63214 0.63913 0.64285 0.64691 0.65346 0.66002 0.66038 0.66494 0.67308 0.67651 0.68245 0.68514 0.68766 0.69353 0.69439 0.69863 0.70435 0.70848 0.71200 0.71603 0.72315 0.72544 0.72922 0.73663 0.73925 0.74376 0.75073 0.75384 0.75631 0.76095 0.77103 0.77384 0.77574 0.78534 0.78774 0.79442 0.80398 0.81401 0.82246 0.82911 0.83129 0.83306 0.84321 0.84990 0.85149 0.85640 0.86308 0.86776 0.87161 0.87432 0.87586 0.88812 0.89527 0.91091 0.91500 0.91994 0.92333 0.92669 0.93058 0.94399 0.94815 0.95838 0.95892 0.97163 0.97413 0.97952 0.98823 0.99984 1.00500 1.01047 1.01275 1.02274 1.02735 1.03394 1.04204 1.04862 1.05190 1.05493 1.05861 1.06294 1.07107 1.08032 1.09081 1.10146 1.10927 1.11529 1.11911 1.11978 1.12543 1.13222 1.13928 1.15125 1.15276 1.15558 1.16059 1.17839 1.18857 1.19512 1.20442 1.20940 1.21897 1.22681 1.24095 1.24163 1.25900 1.26552 1.27962 1.28587 1.29852 1.31161 1.31716 1.33178 1.33303 1.34345 1.35354 1.36655 1.37689 1.38581 1.40380 1.41089 1.42748 1.43820 1.44022 1.45309 1.46245 1.46702 1.47289 1.48304 1.49451 1.50013 1.50902 1.51689 1.52190 1.52392 1.53106 1.54807 1.55011 1.55377 1.55928 1.56111 1.57310 1.57545 1.58888 1.59190 1.60333 1.60682 1.61178 1.61792 1.62279 1.62796 1.63474 1.64588 1.64948 1.66224 1.68073 1.68605 1.68744 1.69334 1.69970 1.70545 1.70897 1.71948 1.72472 1.73597 1.73749 1.75234 1.76069 1.76428 1.76803 1.77547 1.77961 1.79490 1.80459 1.80713 1.81718 1.83660 1.84066 1.84481 1.85546 1.86216 1.87716 1.88631 1.89487 1.90483 1.90829 1.90974 1.91154 1.92234 1.92508 1.93779 1.94107 1.94817 1.95719 1.96147 1.97201 1.97447 1.98197 1.99275 1.99884 2.00622 2.01564 2.02449 2.02912 2.03529 2.04523 2.05059 2.06088 2.07025 2.07708 2.08564 2.09502 2.10211 2.11468 2.13040 2.13426 2.15205 2.15935 2.18193 2.18563 2.19147 2.19842 2.21478 2.22761 2.24975 2.26118 2.26993 2.28560 2.28668 2.30307 2.31715 2.33708 2.36860 2.38460 2.39845 2.40915 2.41652 2.42387 2.43126 2.43915 2.45633 2.45902 2.47345 2.48196 2.49140 2.50476 2.51446 2.53185 2.53857 2.54611 2.55078 2.55782 2.56717 2.57187 2.59406 2.59612 2.61744 2.62538 2.62668 2.63592 2.65055 2.66041 2.66542 2.66684 2.67557 2.68434 2.70647 2.71342 2.71944 2.73367 2.73511 2.74651 2.75198 2.75550 2.76265 2.76504 2.77325 2.78448 2.79162 2.80228 2.80813 2.81524 2.81773 2.82390 2.83642 2.84778 2.85424 2.85860 2.86966 2.88023 2.88121 2.89284 2.90087 2.90510 2.90933 2.91312 2.92063 2.93434 2.94248 2.96185 2.96685 2.98564 3.00896 3.02619 3.03714 3.04217 3.05321 3.06602 3.06865 3.08246 3.09357 3.11715 3.13057 3.13885 3.16200 3.17749 3.18761 3.20048 3.20834 3.21290 3.22369 3.22906 3.25124 3.28740 3.33156 3.34010 3.34457 3.37640 3.37817 3.39000 3.40711 3.41158 3.43896 3.46935 3.47566 3.51401 3.52885 3.54647 3.56581 3.57683 3.59973 3.60933 3.65235 3.70757 3.74078 3.76400 3.77167 3.80194 3.81706 3.82853 3.85346 3.86625 3.90120 3.92551 3.94185 3.94909 3.98062 4.02720 4.03838 4.04692 4.05960 4.06909 4.08488 4.11393 4.12593 4.15905 4.16677 4.16727 4.20589 4.23194 4.31772 4.35618 4.58904 4.68713 4.83226 4.85511 4.94430 5.02408 5.09166 5.11731 5.12997 5.15378 5.25836 5.36112 5.39916 5.45489 5.48133 5.61802 5.84059 5.85051 5.88875 9.77771 23.56405 23.65673 23.78816 23.85783 23.87737 23.90988 23.91365 23.93467 23.96128 23.97022 23.98288 24.00564 24.02700 24.07948 24.08597 24.10255 24.16326 24.17514 24.19337 25.83184 26.13304 26.59539 35.53988 35.55601 35.62129 49.91900 49.94842 49.97661 50.04177 215.76911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.378060 -0.089355 0.254975 -0.132174 -0.266694 0.402210 -0.330244 -0.088699 0.044575 -0.158636 -0.357928 -0.023825 -0.022602 -0.142414 -0.859691 -0.302842 -0.177968 -0.052420 -0.225000 0.256036 -0.210203 0.149989 -0.623128 -0.613387 0.870590 -0.305895 -0.121210 0.139568 0.203629 0.124921 0.135876 0.124482 0.125570 0.131956 0.130914 0.211585 0.123936 0.150794 0.151715 0.162975 0.182816 0.160420 0.157059 0.164879 0.164784 -0.00000 6.37553249e-01 2.12388937e-01 -5.68410319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6205 0.5398 -1.4448 2.2371 -170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616 -9.6878 4.0538 5.6340 15.3692 -0.5372 2.6616 -21.4740 -1.7921 4.8949 -24.7759 -4.6401 -78.6553 -24.9123 -19.7429 -18.7789 -36.2891 -9559.1411 -3640.4104 -1949.4445 436.9210 61.4201 147.7835 15.0786 82.4775 52.3880 -2052.8583 -1823.0873 -913.9123 53.1487 36.5581 66.8298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5271017 3.7E-9 4.003E-6 -5.0734908,3.9809284,1.0925624,0.2910419,-12.3455369,-0.0935122 C01 [X(C19H18Cl1N3O4)] -0.5194558 -0.7089109 0.0477965 -0.000001594 0.000000658 -0.000001946 0.000005396 0.000009912 0.000005268 -0.000000629 0.000003359 -0.000010841 -0.000008719 0.000002565 -0.000000258 -0.000008055 0.000001004 -0.000002864 0.000001535 -0.000007206 0.000005373 -0.000003554 -0.000002626 0.000011774 0.000003932 -0.000000102 0.000002364 -0.000005287 -0.000002862 0.000010681 0.000002528 -0.000003703 -0.000014845 0.000001985 -0.000002277 0.000000077 -0.000002118 -0.000002294 0.000001772 0.000001779 0.000000620 0.000003009 -0.000007164 0.000004047 -0.000014528 0.000002321 0.000000087 0.000002225 0.000000271 -0.000001472 0.000001934 0.000000213 0.000000965 -0.000002571 0.000000226 0.000009130 -0.000004614 -0.000001061 -0.000009423 0.000006707 -0.000001262 0.000001330 0.000001156 0.000000888 0.000000553 -0.000002518 0.000012715 -0.000002050 0.000002578 -0.000001957 0.000001309 -0.000003071 -0.000003870 -0.000001864 -0.000002117 0.000002730 -0.000000663 0.000002873 0.000006933 -0.000002659 0.000006234 0.000007206 -0.000001279 0.000001203 -0.000000968 0.000002182 -0.000004776 0.000001176 -0.000004053 -0.000000218 0.000000611 0.000001105 0.000000293 -0.000000966 0.000001976 0.000000819 -0.000000478 0.000000172 0.000000693 -0.000000821 0.000000267 0.000000661 -0.000000420 -0.000001365 0.000000254 0.000000780 -0.000001877 -0.000000807 0.000000219 -0.000000190 -0.000000303 0.000001113 -0.000000944 0.000001038 0.000000735 0.000000125 0.000001104 0.000000641 0.000000089 0.000000347 -0.000000058 0.000002185 -0.000000648 -0.000002609 0.000000903 -0.000001759 -0.000001558 0.000001441 0.000000885 -0.000000323 0.000000749 -0.000000394 -0.000001159 0.000001010 -0.000000991 -0.000001304 0.000001164 -0.000001255 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.412,-.1857,-2.7839;1.6641,-1.1087,2.7955;1.4706,.7178,-2.0526;3.8628,-.1458,-2.3283;4.4694,.4937,-.236;-1.4822,-1.4973,1.4815;2.2985,.6719,-.9231;-.1923,-1.0654,1.3592;1.9249,.9525,1.4834;1.8495,1.4589,.1822;2.4224,-.4471,1.7585;1.4885,1.7603,2.5363;1.3071,2.7219,-.0651;.3783,-1.3834,2.5097;-2.4183,-1.1948,.4678;.9511,3.0205,2.2995;.8491,3.4985,.9923;-1.7038,-2.0748,2.699;-.5208,-2.0286,3.3976;-2.2448,-.0447,-.3078;-3.5091,-2.036,.2377;3.6328,.366,-1.1049;-3.1595,.2608,-1.3085;-4.4354,-1.721,-.7518;-4.2517,-.5764,-1.5214;.7941,-.5438,-2.2162;5.2253,-.5446,-2.568;2.3864,-1.0517,.8513;3.4467,-.4344,2.1279;1.5389,1.3694,3.546;1.2435,3.0739,-1.0868;.6058,3.626,3.1297;.4264,4.4776,.7983;-2.6779,-2.4382,2.9823;-.3198,-2.3859,4.3931;-1.3981,.6016,-.1177;-3.6277,-2.9464,.8122;-3.0314,1.15,-1.9123;-5.2818,-2.3697,-.9368;1.5068,-1.3114,-2.5289;.2977,-.8331,-1.2883;.0604,-.3729,-3.0046;5.2366,-.9209,-3.5887;5.5259,-1.3243,-1.8661;5.8979,.3083,-2.466; Gaussian 16 GINC-BELVIS24 APULGAR Optimization pyraclostrobin CONF9 gas EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.412,-.1857,-2.7839;1.6641,-1.1087,2.7955;1.4706,.7178,-2.0526;3.8628,-.1458,-2.3283;4.4694,.4937,-.236;-1.4822,-1.4973,1.4815;2.2985,.6718,-.9231;-.1923,-1.0654,1.3592;1.9249,.9525,1.4834;1.8495,1.4589,.1822;2.4224,-.4471,1.7585;1.4885,1.7603,2.5363;1.3071,2.7219,-.0651;.3783,-1.3834,2.5097;-2.4183,-1.1948,.4678;.9511,3.0205,2.2995;.8491,3.4985,.9923;-1.7038,-2.0748,2.699;-.5208,-2.0286,3.3976;-2.2448,-.0447,-.3078;-3.5091,-2.036,.2377;3.6328,.366,-1.1049;-3.1595,.2608,-1.3085;-4.4354,-1.721,-.7518;-4.2517,-.5764,-1.5214;.7941,-.5438,-2.2162;5.2253,-.5446,-2.568;2.3864,-1.0517,.8513;3.4467,-.4344,2.1279;1.5389,1.3694,3.546;1.2435,3.0739,-1.0868;.6058,3.626,3.1297;.4264,4.4776,.7983;-2.6779,-2.4382,2.9823;-.3198,-2.3859,4.3931;-1.3981,.6016,-.1177;-3.6277,-2.9464,.8122;-3.0314,1.15,-1.9123;-5.2818,-2.3697,-.9368;1.5068,-1.3114,-2.5289;.2977,-.8331,-1.2883;.0604,-.3729,-3.0046;5.2366,-.9209,-3.5887;5.5259,-1.3243,-1.8661;5.8979,.3083,-2.466; Optimization pyraclostrobin CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7587 1.445 1.3455 1.4011 1.4408 1.3459 1.4397 1.213 1.3658 1.4126 1.3656 1.4293 1.3809 1.323 1.3983 1.5107 1.397 1.3966 1.0907 1.089 1.3903 1.0839 1.3896 1.0825 1.4189 1.3981 1.3965 1.3956 1.084 1.0839 1.3747 1.0776 1.0766 1.3898 1.082 1.3916 1.0831 1.3925 1.0824 1.3914 1.0822 1.0932 1.0914 1.0904 1.0879 1.0913 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 116.2649 109.8944 114.7354 119.5952 111.5192 128.523 114.8206 118.1665 121.8232 104.6827 121.5127 118.3662 120.0934 120.2207 118.8818 120.8787 112.4594 109.0119 104.8049 110.5661 111.1395 108.6419 121.1 118.6196 120.2342 119.9119 118.9516 121.1339 123.2168 124.4361 112.3445 119.473 120.4547 120.0723 119.883 119.9316 120.1838 119.8158 119.8167 120.3628 107.4125 121.5791 130.9693 104.0393 127.6827 128.2738 119.9051 119.4107 120.6837 120.0512 120.2941 119.6416 124.9789 111.6575 123.2856 119.6108 120.2831 120.1023 119.4411 120.428 120.1194 119.5748 119.5158 120.9091 109.9477 110.4339 105.1186 110.7052 109.9933 110.5037 105.1794 110.5772 110.5723 110.6942 110.5987 109.1789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 66.2955 -56.6941 -172.8474 -0.7346 179.9018 -109.126 95.8279 -70.5884 51.8642 171.0634 -0.4879 -177.3551 -179.5152 60.9494 -60.0958 173.7698 0.1043 -27.7202 152.2058 144.7411 -35.3329 -0.3503 177.6092 -173.3066 4.6529 137.9738 -40.4654 -67.9852 113.5756 -14.4413 168.6293 -167.6553 15.4153 -179.252 0.1804 -2.5842 175.8235 179.3289 -2.2634 -140.2369 -18.1234 102.6151 37.8175 159.931 -79.3306 2.0603 179.5945 -176.0547 1.4795 179.2249 -0.1958 0.7963 -178.6244 -0.3867 179.1633 -177.8813 1.6686 0.9262 -179.8587 -179.666 -0.4509 179.037 -0.2642 -0.3873 -179.6886 179.9297 -0.32 0.0034 179.7536 179.184 -2.1316 -0.8903 177.7941 -1.1309 179.6583 179.3203 0.1095 0.4252 179.7208 -177.2724 2.0232 0.6649 179.9647 -179.0821 0.2177 1.0948 179.8637 -177.5982 1.1707 179.7664 -0.4575 0.4654 -179.7586 179.3517 -0.4245 0.579 -179.1972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00257 0.00270 0.00494 0.00596 0.00686 0.00754 0.00763 0.01045 0.01130 0.01213 0.01529 0.01639 0.01668 0.01717 0.01755 0.01778 0.01865 0.01899 0.02025 0.02087 0.02184 0.02271 0.02437 0.02496 0.02518 0.02641 0.02707 0.02867 0.02884 0.02899 0.02974 0.03169 0.04506 0.05031 0.05740 0.07530 0.07924 0.08189 0.08342 0.08454 0.08541 0.09039 0.09492 0.10261 0.10609 0.11043 0.11251 0.11556 0.11670 0.11767 0.12215 0.12434 0.12485 0.12768 0.12939 0.15460 0.16086 0.17209 0.17642 0.18386 0.18658 0.18779 0.18834 0.18863 0.18986 0.19212 0.19334 0.19665 0.19783 0.20745 0.21392 0.22502 0.23180 0.23895 0.24306 0.25025 0.25120 0.25263 0.25714 0.26198 0.26878 0.28273 0.28878 0.30920 0.31595 0.31709 0.32303 0.33275 0.33633 0.33752 0.33987 0.34003 0.34589 0.34731 0.34885 0.35369 0.35621 0.35777 0.35798 0.35890 0.35976 0.36165 0.36216 0.36534 0.36749 0.37195 0.37478 0.37590 0.38038 0.38960 0.41053 0.41472 0.42079 0.42559 0.43422 0.44649 0.45640 0.45967 0.46481 0.46664 0.46928 0.48178 0.49979 0.50165 0.51094 0.52929 0.56526 0.75426 0.82827 Angle between quadratic step and forces= 73.31 degrees. 1 2 0.00068381 0.00000015 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.32341 2.73063 2.54260 2.64771 2.72278 2.54334 2.72065 2.29216 2.58097 2.66940 2.58064 2.70090 2.60961 2.50016 2.64242 2.85475 2.63989 2.63919 2.06120 2.05795 2.62727 2.04824 2.62604 2.04569 2.68126 2.64197 2.63902 2.63736 2.04846 2.04836 2.59772 2.03630 2.03441 2.62638 2.04471 2.62967 2.04671 2.63141 2.04543 2.62941 2.04513 2.06586 2.06235 2.06051 2.05588 2.06231 2.06151 2.02921 1.91802 2.00251 2.08733 1.94638 2.24315 2.00400 2.06239 2.12622 1.82706 2.12080 2.06588 2.09602 2.09825 2.07488 2.10973 1.96279 1.90262 1.82919 1.92974 1.93975 1.89616 2.11359 2.07030 2.09848 2.09286 2.07610 2.11419 2.15054 2.17182 1.96078 2.08520 2.10233 2.09566 2.09235 2.09320 2.09760 2.09118 2.09120 2.10073 1.87470 2.12196 2.28585 1.81583 2.22848 2.23880 2.09274 2.08411 2.10633 2.09529 2.09953 2.08814 2.18129 1.94879 2.15174 2.08760 2.09934 2.09618 2.08464 2.10187 2.09648 2.08697 2.08594 2.11026 1.91895 1.92744 1.83467 1.93217 1.91975 1.92865 1.83573 1.92994 1.92985 1.93198 1.93031 1.90553 1.15707 -0.98950 -3.01676 -0.01282 3.13988 -1.90461 1.67251 -1.23200 0.90520 2.98562 -0.00852 -3.09543 -3.13313 1.06377 -1.04887 3.03286 0.00182 -0.48381 2.65649 2.52621 -0.61667 -0.00611 3.09986 -3.02477 0.08121 2.40810 -0.70626 -1.18657 1.98227 -0.25205 2.94314 -2.92614 0.26905 -3.12854 0.00315 -0.04510 3.06870 3.12988 -0.03950 -2.44760 -0.31631 1.79097 0.66004 2.79132 -1.38458 0.03596 3.13452 -3.07273 0.02582 3.12807 -0.00342 0.01390 -3.11758 -0.00675 3.12699 -3.10461 0.02912 0.01617 -3.13913 -3.13576 -0.00787 3.12479 -0.00461 -0.00676 -3.13616 3.14037 -0.00559 0.00006 3.13729 3.12735 -0.03720 -0.01554 3.10309 -0.01974 3.13563 3.12973 0.00191 0.00742 3.13672 -3.09399 0.03531 0.01161 3.14098 -3.12557 0.00380 0.01911 3.13921 -3.09967 0.02043 3.13752 -0.00799 0.00812 -3.13738 3.13028 -0.00741 0.01011 -3.12758 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00000 -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 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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5.277768 4.875355 3.229963 4.425600 5.037396 4.088014 5.317034 6.106663 4.446586 5.615071 4.344800 6.359398 5.620047 6.208073 6.638334 3.562918 5.100956 4.112921 3.694112 5.206286 4.564597 1.090377 5.186112 4.554003 6.149233 6.937665 4.117943 7.342895 6.174412 6.899774 7.676071 3.378046 5.898612 3.615525 6.066484 1.788614 1.792650 0.000000 10.704176 7.318146 4.384899 2.019052 3.718867 8.436891 4.274870 7.346796 6.340599 5.599576 6.061046 7.665024 6.412953 7.810632 8.667609 8.280768 7.730889 9.435862 9.120464 8.215991 9.610971 3.224468 8.780108 10.111162 9.716931 4.664944 1.087924 5.277736 6.009957 8.355941 6.177614 9.341049 8.457455 10.398001 9.835035 7.640978 10.101773 8.686707 10.943799 3.896988 5.448998 5.237725 0.000000 11.035231 6.057284 4.544261 2.090023 2.660514 7.768579 3.910266 6.570263 5.419448 5.045542 4.851707 6.722850 6.116617 6.756371 8.281020 7.560322 7.300841 8.583300 8.047745 8.028057 9.303985 2.649572 8.846527 10.031358 9.812207 4.808573 1.091326 4.161206 4.589887 7.241745 6.187952 8.583157 8.171094 9.594299 8.630021 7.396486 9.674401 8.908012 10.897850 4.073419 5.282937 5.663294 1.792677 0.000000 11.325088 6.900400 4.465340 2.089642 2.654719 8.562057 3.932978 7.321860 5.638906 4.972527 5.522297 6.824507 5.715295 7.621293 8.945715 7.384905 6.901256 9.494310 9.002352 8.431203 10.064611 2.643184 9.131210 10.669301 10.231722 5.180472 1.090907 5.018447 5.259595 7.501353 5.587000 8.385997 7.614262 10.524763 9.641830 7.670175 10.586614 8.985974 11.597176 4.680672 5.835364 5.901675 1.791300 1.778566 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6474,-2.3145,.5551;-1.6882,2.7911,-.9188;-1.3184,-2.2763,.1113;-3.4551,-2.573,-1.2639;-4.3991,-.68,-.4394;1.599,1.8082,-.8486;-2.2408,-1.2224,.0747;.2715,1.514,-.7196;-2.1946,1.1168,.8069;-2.0756,-.2444,1.1038;-2.441,1.5987,-.6035;-2.0398,2.0386,1.8451;-1.7622,-.6714,2.3961;-.3501,2.6565,-.962;2.5651,.8302,-.5235;-1.7319,1.6221,3.1353;-1.5808,.262,3.4095;1.7924,3.1223,-1.1657;.5532,3.7104,-1.2559;2.2599,-.1489,.4268;3.8157,.8365,-1.1449;-3.4633,-1.4467,-.5271;3.2031,-1.1163,.7524;4.7671,-.1207,-.8059;4.4524,-1.0936,.1378;-.3982,-2.161,-.9914;-4.6808,-2.8397,-1.9704;-2.1901,.8192,-1.324;-3.4829,1.8817,-.7455;-2.1247,3.0951,1.6183;-1.6556,-1.7318,2.5862;-1.6027,2.3546,3.9238;-1.3354,-.071,4.4114;2.7811,3.5384,-1.2686;.3166,4.7356,-1.4839;1.2891,-.1413,.9046;4.0432,1.5715,-1.9072;2.9736,-1.8768,1.4876;5.7374,-.1228,-1.2852;-.9115,-2.3846,-1.9304;.0396,-1.1617,-1.0195;.3709,-2.9097,-.7995;-4.5074,-3.7748,-2.4986;-4.9012,-2.0347,-2.6735;-5.5118,-2.9422,-1.2711; 0.2377315 0.1150395 0.0982590 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= 710 RedAO= T EigKep= 1.24D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.37D-07 NBFU= 707 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52710168448 -1660.52710168 1 1.654648657281e+03 -9.162016762726e+03 3.212824956621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.51% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.12D-14 1.00D-09 XBig12= 3.13D+02 8.33D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 9.43D+01 1.34D+00. 135 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 8.54D-01 7.25D-02. 135 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 4.16D-03 5.81D-03. 135 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 1.25D-05 3.23D-04. 126 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 2.23D-08 1.02D-05. 58 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 3.14D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 4.11D-14 2.45D-08. 1 vectors produced by pass 8 Test12= 6.12D-14 1.00D-09 XBig12= 5.67D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 863 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.712 -33.079 284.579 7.801 -12.115 232.867 424.808 -64.674 458.353 12.627 -38.805 365.772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT158195.600S 2022-05-11T16:04:35.000 -101.56102 -19.17716 -19.17486 -19.16362 -19.10737 -14.40796 -14.40001 -14.33443 -10.32991 -10.26030 -10.24904 -10.24280 -10.23175 -10.23121 -10.22500 -10.22397 -10.21560 -10.20436 -10.20378 -10.20185 -10.19762 -10.19228 -10.18225 -10.18138 -10.18030 -10.17959 -10.17883 -9.47556 -7.24015 -7.23038 -7.23008 -1.13517 -1.09288 -1.09102 -1.05700 -1.02990 -0.91089 -0.90759 -0.87606 -0.85558 -0.83001 -0.80611 -0.78272 -0.77827 -0.76651 -0.73960 -0.72814 -0.70268 -0.69314 -0.65364 -0.64023 -0.63388 -0.61775 -0.60624 -0.58092 -0.57126 -0.56800 -0.55662 -0.54010 -0.52600 -0.51103 -0.50309 -0.49782 -0.49405 -0.48131 -0.47743 -0.47343 -0.46903 -0.46335 -0.45796 -0.45373 -0.44914 -0.44673 -0.44492 -0.43697 -0.43474 -0.41871 -0.41458 -0.41141 -0.40006 -0.39197 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1.76428 1.76803 1.77547 1.77961 1.79490 1.80459 1.80713 1.81718 1.83660 1.84066 1.84481 1.85546 1.86216 1.87716 1.88631 1.89487 1.90483 1.90829 1.90974 1.91154 1.92234 1.92508 1.93779 1.94107 1.94817 1.95719 1.96147 1.97201 1.97447 1.98197 1.99275 1.99884 2.00622 2.01564 2.02449 2.02912 2.03529 2.04523 2.05059 2.06088 2.07025 2.07708 2.08564 2.09502 2.10211 2.11468 2.13040 2.13426 2.15205 2.15935 2.18193 2.18563 2.19147 2.19842 2.21478 2.22761 2.24975 2.26118 2.26993 2.28560 2.28668 2.30307 2.31715 2.33708 2.36860 2.38460 2.39845 2.40915 2.41652 2.42387 2.43126 2.43915 2.45633 2.45902 2.47345 2.48196 2.49140 2.50476 2.51446 2.53185 2.53857 2.54611 2.55078 2.55782 2.56717 2.57187 2.59406 2.59612 2.61744 2.62538 2.62668 2.63592 2.65055 2.66041 2.66542 2.66684 2.67557 2.68434 2.70647 2.71342 2.71944 2.73367 2.73511 2.74651 2.75198 2.75550 2.76265 2.76504 2.77325 2.78448 2.79162 2.80228 2.80813 2.81524 2.81773 2.82390 2.83642 2.84778 2.85424 2.85860 2.86966 2.88023 2.88121 2.89284 2.90087 2.90510 2.90933 2.91312 2.92063 2.93434 2.94248 2.96185 2.96685 2.98564 3.00896 3.02619 3.03714 3.04217 3.05321 3.06602 3.06865 3.08246 3.09357 3.11715 3.13057 3.13885 3.16200 3.17749 3.18761 3.20048 3.20834 3.21290 3.22369 3.22906 3.25124 3.28740 3.33156 3.34010 3.34457 3.37640 3.37817 3.39000 3.40711 3.41158 3.43896 3.46935 3.47566 3.51401 3.52885 3.54647 3.56581 3.57683 3.59973 3.60933 3.65235 3.70757 3.74078 3.76400 3.77167 3.80194 3.81706 3.82853 3.85346 3.86625 3.90120 3.92551 3.94185 3.94909 3.98062 4.02720 4.03838 4.04692 4.05960 4.06909 4.08488 4.11393 4.12593 4.15905 4.16677 4.16727 4.20589 4.23194 4.31772 4.35618 4.58904 4.68713 4.83226 4.85511 4.94430 5.02408 5.09166 5.11731 5.12997 5.15378 5.25836 5.36112 5.39916 5.45489 5.48133 5.61802 5.84059 5.85051 5.88875 9.77771 23.56405 23.65673 23.78816 23.85783 23.87737 23.90988 23.91365 23.93467 23.96128 23.97022 23.98288 24.00564 24.02700 24.07948 24.08597 24.10255 24.16326 24.17514 24.19337 25.83184 26.13304 26.59539 35.53988 35.55601 35.62129 49.91900 49.94842 49.97661 50.04177 215.76911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.378060 -0.089355 0.254975 -0.132174 -0.266694 0.402210 -0.330244 -0.088699 0.044575 -0.158636 -0.357928 -0.023825 -0.022602 -0.142414 -0.859691 -0.302842 -0.177968 -0.052420 -0.225000 0.256036 -0.210203 0.149989 -0.623129 -0.613387 0.870590 -0.305895 -0.121210 0.139568 0.203629 0.124921 0.135876 0.124482 0.125570 0.131956 0.130914 0.211585 0.123936 0.150794 0.151715 0.162975 0.182816 0.160420 0.157059 0.164879 0.164784 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C 0.378060 -0.089355 0.254975 -0.132174 -0.266694 0.402210 -0.330244 -0.088699 0.044575 -0.158636 -0.014731 0.101095 0.113274 -0.142414 -0.859691 -0.178360 -0.052398 0.079536 -0.094086 0.467621 -0.086266 0.149989 -0.472334 -0.461672 0.870590 0.200316 0.365512 -0.00000 6.37553077e-01 2.12390556e-01 -5.68410844e-01 3.02712203e+02 -3.30792597e+01 2.84578838e+02 7.80114591e+00 -1.21147332e+01 2.32866686e+02 -2.6109 -0.0008 -0.0005 0.0009 0.8431 2.5829 16.3676 20.1814 30.3253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3509 20.1771 30.3244 45.2316 57.5232 62.2284 64.7537 80.1877 91.2404 110.0519 129.6353 133.5478 140.2416 147.8855 167.4306 202.1961 213.1376 224.5613 262.6923 276.8424 287.0329 301.6442 313.9136 335.9652 346.5808 368.0799 381.0501 426.1468 431.8977 454.8929 465.7651 492.6284 510.1192 531.6491 532.6691 555.7305 609.5701 613.7727 628.6197 645.1857 663.0338 706.0484 710.6262 723.7866 749.3949 754.5027 760.1357 766.5581 776.4706 802.0455 827.0612 828.4322 850.8718 857.4422 883.3489 919.2668 956.5513 958.7569 966.0823 987.7296 990.0881 993.4543 999.7731 1014.8392 1027.8893 1047.4632 1059.2707 1069.0148 1074.9280 1088.3662 1105.1708 1114.5075 1140.2320 1143.0854 1176.2490 1177.3854 1191.9411 1208.1419 1211.9315 1213.5043 1216.4301 1250.6446 1264.0390 1288.4303 1292.1598 1309.2884 1319.1828 1333.1332 1338.7106 1368.8247 1395.9416 1415.4446 1425.2256 1452.3718 1460.2385 1473.4116 1475.6740 1480.1645 1484.0621 1485.7644 1500.9462 1507.6568 1513.6015 1524.3321 1531.8150 1581.7201 1617.5460 1623.5481 1636.7927 1644.5944 1756.8850 3026.8042 3045.4041 3074.7740 3108.0476 3118.9674 3128.7466 3134.2786 3152.5962 3164.5275 3176.8261 3184.4205 3187.9603 3194.6191 3200.5987 3203.3697 3209.0109 3253.8777 3272.5043 6.8742 7.0214 4.5065 5.3267 4.7901 5.1265 5.1700 5.3245 4.4915 2.0815 3.4667 5.1433 2.1445 5.4484 2.4882 6.0148 2.0340 1.7816 4.3225 4.5910 6.6162 5.0133 5.1174 4.8241 5.9679 5.0488 6.2156 3.0705 4.3093 4.7403 3.3921 4.7783 7.4892 4.1139 3.4270 4.6376 5.0414 5.4437 5.4111 6.8381 6.1281 2.9899 5.7387 4.0444 2.4414 1.5606 6.1627 6.4217 1.9372 4.6573 4.1663 1.3630 1.4186 1.4021 1.3704 6.4069 5.7111 1.3558 1.4674 1.8258 2.5546 5.7383 1.3111 2.4057 3.6610 2.0636 5.2033 2.4263 2.1184 3.4573 2.4885 4.9843 1.3750 2.0843 1.2748 1.2868 1.1272 1.1434 1.5480 1.5473 2.1925 1.9874 3.7833 2.4792 1.7525 1.5738 2.5261 4.2818 2.2063 4.4094 1.5435 5.3997 3.5864 3.3373 1.1358 1.2060 1.2699 1.1435 1.0444 2.0169 1.0656 2.8467 1.0747 2.4565 2.8788 5.8982 7.2386 6.4090 5.6736 5.9056 11.2881 1.0295 1.0298 1.0599 1.1054 1.1073 1.1059 1.1071 1.1065 1.0860 1.0901 1.0889 1.0952 1.0896 1.0949 1.0948 1.0953 1.0922 1.1055 0.0011 0.0017 0.0024 0.0064 0.0093 0.0117 0.0128 0.0202 0.0220 0.0149 0.0343 0.0540 0.0248 0.0702 0.0411 0.1449 0.0544 0.0529 0.1757 0.2073 0.3212 0.2688 0.2971 0.3208 0.4224 0.4030 0.5317 0.3285 0.4736 0.5779 0.4336 0.6832 1.1482 0.6851 0.5729 0.8439 1.1037 1.2082 1.2598 1.6771 1.5873 0.8782 1.7074 1.2483 0.8078 0.5234 2.0980 2.2232 0.6881 1.7651 1.6791 0.5512 0.6051 0.6074 0.6300 3.1899 3.0788 0.7343 0.8069 1.0495 1.4754 3.3368 0.7722 1.4598 2.2790 1.3340 3.4399 1.6336 1.4422 2.4129 1.7908 3.6477 1.0533 1.6046 1.0392 1.0510 0.9435 0.9833 1.3396 1.3425 1.9115 1.8315 3.5616 2.4248 1.7240 1.5895 2.5901 4.4836 2.3296 4.8677 1.7721 6.3740 4.2921 4.1476 1.4270 1.5426 1.6292 1.4760 1.3553 2.6232 1.4144 3.8124 1.4507 3.3629 3.9799 8.6942 11.1588 9.9533 8.9557 9.4109 20.5285 5.5573 5.6271 5.9037 6.2914 6.3464 6.3786 6.4078 6.4793 6.4076 6.4820 6.5060 6.5579 6.5515 6.6082 6.6190 6.6455 6.8130 6.9757 0.0957 0.1142 0.9381 0.2672 0.6092 4.6778 1.6537 2.9927 0.4926 0.7578 4.5917 1.3002 0.9960 2.5154 1.4291 2.3071 2.6474 0.9243 6.3956 1.7046 1.6417 4.2078 4.1471 4.1660 1.4923 31.8726 2.7609 0.5313 1.5123 9.4852 21.4990 7.1107 34.1344 4.6627 13.2044 5.9298 3.2438 0.6092 2.2861 0.2387 5.0461 2.5375 2.5182 0.3698 27.3992 56.4155 11.7459 14.4235 66.3024 5.8049 4.4488 10.4612 26.1112 12.9419 1.2907 6.3325 61.1900 2.6640 1.5673 4.4555 9.1853 62.0351 0.3121 17.8911 11.9347 69.5690 55.3881 22.6054 62.5569 12.1676 50.6356 121.5076 3.1473 5.6855 0.6496 2.3605 0.8374 3.9608 52.7603 2.7088 3.8568 55.3023 100.6689 10.9202 73.2796 33.0071 0.5948 2.3794 4.2030 549.9491 103.6222 71.8199 2.6255 26.3852 5.3643 28.8076 58.4742 3.6735 8.3980 64.0144 6.2025 158.0201 17.1470 19.1911 149.6654 312.5333 3.9797 2.0876 9.4258 2.6811 290.9087 35.6378 44.3750 18.7340 16.5063 17.9145 4.6711 6.9363 13.3921 1.0115 8.3180 4.2411 14.6603 1.1581 3.6796 1.2876 1.3296 0.0112 0.1001 0.16 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.412,-.1857,-2.7839;1.6641,-1.1087,2.7955;1.4706,.7178,-2.0526;3.8628,-.1458,-2.3283;4.4694,.4937,-.236;-1.4822,-1.4973,1.4815;2.2985,.6718,-.9231;-.1923,-1.0654,1.3592;1.9249,.9525,1.4834;1.8495,1.4589,.1822;2.4224,-.4471,1.7585;1.4885,1.7603,2.5363;1.3071,2.7219,-.0651;.3783,-1.3834,2.5097;-2.4183,-1.1948,.4678;.9511,3.0205,2.2995;.8491,3.4985,.9923;-1.7038,-2.0748,2.699;-.5208,-2.0286,3.3976;-2.2448,-.0447,-.3078;-3.5091,-2.036,.2377;3.6328,.366,-1.1049;-3.1595,.2608,-1.3085;-4.4354,-1.721,-.7518;-4.2517,-.5764,-1.5214;.7941,-.5438,-2.2162;5.2253,-.5446,-2.568;2.3864,-1.0517,.8513;3.4467,-.4344,2.1279;1.5389,1.3694,3.546;1.2435,3.0739,-1.0868;.6058,3.626,3.1297;.4264,4.4776,.7983;-2.6779,-2.4382,2.9823;-.3198,-2.3859,4.3931;-1.3981,.6016,-.1177;-3.6277,-2.9464,.8122;-3.0314,1.15,-1.9123;-5.2818,-2.3697,-.9368;1.5068,-1.3114,-2.5289;.2977,-.8331,-1.2883;.0604,-.3729,-3.0046;5.2366,-.9209,-3.5887;5.5259,-1.3243,-1.8661;5.8979,.3083,-2.466; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2634.0679907218 45 45 45 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 -0.0519435821 0.000000 9.058212 0.000000 6.980040 5.184291 0.000000 9.286062 5.658108 2.558225 0.000000 10.227151 4.430291 3.513235 2.270327 0.000000 5.946137 3.431747 5.110365 6.701534 6.506636 0.000000 7.978001 4.171408 1.401108 2.256155 2.284038 4.978091 0.000000 6.721845 2.347564 4.193478 5.557639 5.167925 1.365791 3.798827 0.000000 8.563616 2.457225 3.572808 4.414856 3.105075 4.196515 2.451510 2.927489 0.000000 8.014455 3.668209 2.384769 3.595977 2.823176 4.639839 1.429255 3.453453 1.398310 0.000000 9.059687 1.444986 4.097189 4.343633 3.008925 4.052850 2.908344 2.716313 1.510667 2.538821 0.000000 8.927915 2.886010 4.705858 5.738897 4.263335 4.533256 3.715984 3.492183 1.396972 2.400613 2.519913 0.000000 7.809716 4.794091 2.827206 4.458382 3.872205 5.289085 2.433416 4.315113 2.431108 1.396601 3.822535 2.779368 0.000000 7.936217 1.345484 5.140252 6.089239 5.272513 2.128804 4.437923 1.323029 2.983596 3.957296 2.370447 3.334135 4.934136 0.000000 4.533595 4.700174 5.013424 6.954956 7.126550 1.412584 5.259994 2.401336 4.950439 5.033744 5.065312 5.317453 5.431746 3.467875 0.000000 8.752676 4.219508 4.951091 6.318253 5.019190 5.196290 4.209169 4.345804 2.427108 2.780076 3.805494 1.390289 2.409878 4.446006 5.698929 0.000000 8.187444 5.014164 4.170146 5.778404 4.862536 5.534760 3.709394 4.695580 2.807266 2.411887 4.316291 2.411258 1.389641 5.133983 5.742777 1.395633 0.000000 6.883400 3.505052 6.360284 7.744808 7.302086 1.365618 6.056593 2.258012 4.879557 5.607795 4.534233 4.992535 6.301915 2.202081 2.502647 5.759353 6.363362 0.000000 8.095094 2.445934 6.419743 7.452984 6.668418 2.208647 5.823201 2.278355 4.304972 5.302809 3.721576 4.374354 6.156194 1.418863 3.588827 5.372667 6.181535 1.374655 0.000000 4.022670 5.103086 4.174897 6.433926 6.736124 2.427621 4.640382 2.834283 4.646443 4.389089 5.119930 5.028351 4.508730 4.075669 1.398071 5.138788 4.880249 3.668107 4.542925 0.000000 4.021745 5.844988 6.134016 8.031313 8.383337 2.438311 6.512123 3.633282 6.325498 6.397825 6.326098 6.683700 6.776808 4.549699 1.396507 7.050749 7.084835 3.052663 4.349155 2.421057 0.000000 9.215775 4.611233 2.386786 1.345876 1.212959 6.027017 1.380945 4.769930 3.156030 2.455863 3.213308 4.449816 3.469898 5.168859 6.444040 5.082164 4.686166 6.993328 6.577180 5.945566 7.653651 0.000000 2.729343 6.479637 4.711783 7.107675 7.707503 3.699840 5.487030 4.204740 5.841714 5.361771 6.408239 6.215770 5.249203 5.458827 2.413236 6.126307 5.643250 4.861558 5.861081 1.389823 2.790770 6.796196 0.000000 2.727665 7.082541 6.520844 8.592309 9.190625 3.709333 7.148488 4.784367 7.252502 7.105295 7.413094 7.617405 7.293023 5.824399 2.415164 7.797951 7.629729 4.415344 5.712867 2.793998 1.391564 8.341252 2.421899 0.000000 1.758675 7.342625 5.890812 8.165869 8.879998 4.187467 6.694797 5.001463 7.036825 6.653512 7.437514 7.407743 6.625684 6.191698 2.774922 7.389598 6.995864 5.152491 6.342266 2.404807 2.403323 7.951471 1.392481 1.391425 0.000000 6.242214 5.117907 1.440836 3.096487 4.301819 4.445659 2.326592 3.745480 4.147917 3.298043 4.296375 5.327057 3.943960 4.817852 4.236425 5.755055 5.161182 5.722151 5.953893 3.622944 5.173538 3.181327 4.135493 5.556812 5.093445 0.000000 10.645496 6.462763 3.994587 1.439706 2.662219 7.892855 3.570928 6.711554 5.435791 4.793045 5.155997 6.732759 5.682071 7.069607 8.250091 7.393994 6.940683 8.837181 8.414803 7.820510 9.294389 2.346418 8.517069 9.900123 9.534623 4.445170 0.000000 8.647480 2.074746 3.521723 3.620837 2.812430 3.944848 2.475317 2.628292 2.151625 2.653128 1.090739 3.398951 4.030466 2.625311 4.822125 4.554145 4.804982 4.603289 3.986176 4.879076 6.008487 2.718526 6.094683 7.039556 7.065346 3.493336 4.473098 0.000000 10.132312 2.019443 4.765385 4.484843 2.737774 5.083547 3.442533 3.772522 2.157472 3.149790 1.089018 2.969535 4.398760 3.234425 6.142745 4.265411 4.848186 5.435552 4.460391 6.203044 7.383872 3.335627 7.478993 8.489813 8.520706 5.091162 5.022645 1.770609 0.000000 9.528892 2.592241 5.636767 6.496410 4.863988 4.648406 4.586554 3.702338 2.139362 3.379260 2.697306 1.083882 3.863020 3.162125 5.631204 2.150643 3.395633 4.805717 3.976261 5.582779 6.929931 5.198296 6.846224 7.982151 7.936931 6.117015 7.391447 3.720363 2.984016 0.000000 7.602573 5.722144 2.556467 4.332321 4.217600 5.909475 2.628628 5.017763 3.401608 2.141513 4.677950 3.861694 1.082534 5.792319 5.835040 3.399382 2.158375 7.037605 7.018417 4.743411 7.102959 3.611397 5.229617 7.439983 6.611347 3.816396 5.580515 4.699311 5.243753 4.945257 0.000000 9.258150 4.862955 6.005151 7.390830 6.005562 5.772801 5.293165 5.077449 3.405526 3.864054 4.665862 2.147534 3.393573 5.052770 6.282676 1.083997 2.155018 6.165918 5.771910 5.780675 7.573291 6.141872 6.723149 8.310931 7.930217 6.782430 8.437827 5.499291 5.055764 2.477091 4.300097 0.000000 8.286395 6.060265 4.832659 6.554494 5.769564 6.309478 4.577350 5.605514 3.891182 3.393780 5.399901 3.395925 2.145689 6.105960 6.354395 2.156869 1.083945 7.147300 7.069917 5.367435 7.630811 5.550623 5.922749 8.028901 7.266929 5.868304 7.719089 5.866685 5.917600 4.295137 2.488371 2.488549 0.000000 6.767426 4.544804 7.247109 8.731445 8.368857 2.137119 7.049054 3.270650 5.910143 6.597385 5.610238 5.931746 7.196794 3.267480 2.817123 6.590423 7.186471 1.077564 2.234555 4.091649 2.895806 8.024557 5.091982 4.188928 5.121141 6.532076 9.841345 5.666577 6.500482 5.709387 7.894192 6.897768 7.888905 0.000000 9.070797 2.849486 7.374619 8.227325 7.256554 3.258531 6.668387 3.311270 4.964885 6.100808 4.268441 4.889675 6.972222 2.244913 4.607627 5.935279 6.896271 2.209529 1.076561 5.593305 5.249867 7.309171 6.897649 6.621953 7.328981 6.951034 9.088204 4.652677 4.808992 4.274906 7.891935 6.212538 7.783746 2.748344 0.000000 4.882602 4.559406 3.462193 5.755221 5.869673 2.640098 3.783933 2.532536 3.705274 3.372199 4.383553 4.088824 3.437486 3.741514 2.147338 4.148794 3.830673 3.897485 4.477148 1.082013 3.397032 5.132227 2.153402 3.875897 3.391338 3.243656 7.154500 4.242006 5.439483 4.757898 3.745526 4.869079 4.380728 4.526427 5.516771 0.000000 4.872098 5.942518 6.901196 8.591515 8.859834 2.674090 7.157024 3.954651 6.817932 7.057180 6.614015 7.162511 7.566505 4.623038 2.156207 7.666940 7.849344 2.832155 4.144815 3.404004 1.083073 8.207441 3.873409 2.144832 3.384054 5.873356 9.776018 6.305600 7.621611 7.265920 7.973633 8.154152 8.458834 2.422733 4.906995 4.292402 0.000000 2.865437 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10.111162 9.716931 4.664944 1.087924 5.277736 6.009957 8.355941 6.177614 9.341049 8.457455 10.398001 9.835035 7.640978 10.101773 8.686707 10.943799 3.896988 5.448998 5.237725 0.000000 11.035231 6.057284 4.544261 2.090023 2.660514 7.768579 3.910266 6.570263 5.419448 5.045542 4.851707 6.722850 6.116617 6.756371 8.281020 7.560322 7.300841 8.583300 8.047745 8.028057 9.303985 2.649572 8.846527 10.031358 9.812207 4.808573 1.091326 4.161206 4.589887 7.241745 6.187952 8.583157 8.171094 9.594299 8.630021 7.396486 9.674401 8.908012 10.897850 4.073419 5.282937 5.663294 1.792677 0.000000 11.325088 6.900400 4.465340 2.089642 2.654719 8.562057 3.932978 7.321860 5.638906 4.972527 5.522297 6.824507 5.715295 7.621293 8.945715 7.384905 6.901256 9.494310 9.002352 8.431203 10.064611 2.643184 9.131210 10.669301 10.231722 5.180472 1.090907 5.018447 5.259595 7.501353 5.587000 8.385997 7.614262 10.524763 9.641830 7.670175 10.586614 8.985974 11.597176 4.680672 5.835364 5.901675 1.791300 1.778566 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6474,-2.3145,.5551;-1.6882,2.7911,-.9188;-1.3184,-2.2763,.1113;-3.4551,-2.573,-1.2639;-4.3991,-.68,-.4394;1.599,1.8082,-.8486;-2.2408,-1.2224,.0747;.2715,1.514,-.7196;-2.1946,1.1168,.8069;-2.0756,-.2444,1.1038;-2.441,1.5987,-.6035;-2.0398,2.0386,1.8451;-1.7622,-.6714,2.3961;-.3501,2.6565,-.962;2.5651,.8302,-.5235;-1.7319,1.6221,3.1353;-1.5808,.262,3.4095;1.7924,3.1223,-1.1657;.5532,3.7104,-1.2559;2.2599,-.1489,.4268;3.8157,.8365,-1.1449;-3.4633,-1.4467,-.5271;3.2031,-1.1163,.7524;4.7671,-.1207,-.8059;4.4524,-1.0936,.1378;-.3982,-2.161,-.9914;-4.6808,-2.8397,-1.9704;-2.1901,.8192,-1.324;-3.4829,1.8817,-.7455;-2.1247,3.0951,1.6183;-1.6556,-1.7318,2.5862;-1.6027,2.3546,3.9238;-1.3354,-.071,4.4114;2.7811,3.5384,-1.2686;.3166,4.7356,-1.4839;1.2891,-.1413,.9046;4.0432,1.5715,-1.9072;2.9736,-1.8768,1.4876;5.7374,-.1228,-1.2852;-.9115,-2.3846,-1.9304;.0396,-1.1617,-1.0195;.3709,-2.9097,-.7995;-4.5074,-3.7748,-2.4986;-4.9012,-2.0347,-2.6735;-5.5118,-2.9422,-1.2711; 0.2377315 0.1150395 0.0982590 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= 710 RedAO= T EigKep= 1.24D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.37D-07 NBFU= 707 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52710168464 -1660.52710168 1 1.654648657115e+03 -9.162016763094e+03 3.212824957154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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. PT1041.700S 2022-05-11T16:05:43.000 -101.56102 -19.17716 -19.17486 -19.16362 -19.10737 -14.40796 -14.40001 -14.33443 -10.32991 -10.26030 -10.24904 -10.24280 -10.23175 -10.23121 -10.22500 -10.22397 -10.21560 -10.20436 -10.20378 -10.20185 -10.19762 -10.19228 -10.18225 -10.18138 -10.18030 -10.17959 -10.17883 -9.47556 -7.24015 -7.23038 -7.23008 -1.13517 -1.09288 -1.09102 -1.05700 -1.02990 -0.91089 -0.90759 -0.87606 -0.85558 -0.83001 -0.80611 -0.78272 -0.77827 -0.76651 -0.73960 -0.72814 -0.70268 -0.69314 -0.65364 -0.64023 -0.63388 -0.61775 -0.60624 -0.58092 -0.57126 -0.56800 -0.55662 -0.54010 -0.52600 -0.51103 -0.50309 -0.49782 -0.49405 -0.48131 -0.47743 -0.47343 -0.46903 -0.46335 -0.45796 -0.45373 -0.44914 -0.44673 -0.44492 -0.43697 -0.43474 -0.41871 -0.41458 -0.41141 -0.40006 -0.39197 -0.38635 -0.38383 -0.37564 -0.37271 -0.36474 -0.35793 -0.34834 -0.33924 -0.32501 -0.31890 -0.31606 -0.30882 -0.29579 -0.28417 -0.27939 -0.27734 -0.26754 -0.25564 -0.24176 -0.22660 -0.04673 -0.04055 -0.02712 -0.02207 -0.00741 0.00225 0.00470 0.00692 0.00832 0.01083 0.01874 0.02218 0.02700 0.02808 0.03204 0.03407 0.03839 0.04321 0.04377 0.04568 0.04997 0.05079 0.05515 0.06035 0.06277 0.06685 0.07056 0.07244 0.07642 0.07818 0.08176 0.08424 0.09084 0.09277 0.09633 0.09902 0.10098 0.10645 0.10661 0.11379 0.11622 0.11758 0.12285 0.12423 0.12575 0.12728 0.12872 0.13319 0.13536 0.13973 0.14040 0.14386 0.14644 0.14844 0.15175 0.15479 0.15668 0.15980 0.16222 0.16354 0.16755 0.17007 0.17129 0.17496 0.17688 0.17861 0.18140 0.18526 0.18584 0.18799 0.18863 0.19172 0.19500 0.19642 0.20254 0.20318 0.20558 0.20847 0.21051 0.21119 0.21364 0.21579 0.21908 0.22096 0.22361 0.22520 0.22980 0.23095 0.23327 0.23665 0.23938 0.24164 0.24563 0.24783 0.24854 0.25076 0.25307 0.25748 0.25920 0.26072 0.26448 0.26621 0.27216 0.27588 0.27865 0.28154 0.28225 0.28295 0.28874 0.29045 0.29713 0.29872 0.30103 0.30303 0.30690 0.31159 0.31407 0.31941 0.32208 0.32286 0.32997 0.33170 0.33538 0.33783 0.33982 0.34322 0.34946 0.35067 0.35272 0.35959 0.36386 0.36553 0.36943 0.37193 0.37355 0.37792 0.38061 0.38575 0.38676 0.39448 0.39802 0.40314 0.41476 0.42023 0.42076 0.43176 0.43521 0.43988 0.44682 0.44937 0.45163 0.45607 0.45858 0.46394 0.46720 0.47353 0.48621 0.49053 0.49352 0.50043 0.50635 0.51354 0.51696 0.52255 0.53175 0.54242 0.54516 0.54620 0.55277 0.55625 0.56501 0.56766 0.57173 0.57768 0.58116 0.58690 0.58856 0.59211 0.59705 0.60232 0.60971 0.61725 0.61878 0.62655 0.63029 0.63214 0.63913 0.64285 0.64691 0.65346 0.66002 0.66038 0.66494 0.67308 0.67651 0.68245 0.68514 0.68766 0.69353 0.69439 0.69863 0.70435 0.70848 0.71200 0.71603 0.72315 0.72544 0.72922 0.73663 0.73925 0.74376 0.75073 0.75384 0.75631 0.76095 0.77103 0.77384 0.77574 0.78534 0.78774 0.79442 0.80398 0.81401 0.82246 0.82911 0.83129 0.83306 0.84321 0.84990 0.85149 0.85640 0.86308 0.86776 0.87161 0.87432 0.87586 0.88812 0.89527 0.91091 0.91500 0.91994 0.92333 0.92669 0.93058 0.94399 0.94815 0.95838 0.95892 0.97163 0.97413 0.97952 0.98823 0.99984 1.00500 1.01047 1.01275 1.02274 1.02735 1.03394 1.04204 1.04862 1.05190 1.05493 1.05861 1.06294 1.07107 1.08032 1.09081 1.10146 1.10927 1.11529 1.11911 1.11978 1.12543 1.13222 1.13928 1.15125 1.15276 1.15558 1.16059 1.17839 1.18857 1.19512 1.20442 1.20940 1.21897 1.22681 1.24095 1.24163 1.25900 1.26552 1.27962 1.28587 1.29852 1.31161 1.31716 1.33178 1.33303 1.34345 1.35354 1.36655 1.37689 1.38581 1.40380 1.41089 1.42748 1.43820 1.44022 1.45309 1.46245 1.46702 1.47289 1.48304 1.49451 1.50013 1.50902 1.51689 1.52190 1.52392 1.53106 1.54807 1.55011 1.55377 1.55928 1.56111 1.57310 1.57545 1.58888 1.59190 1.60333 1.60682 1.61178 1.61792 1.62279 1.62796 1.63474 1.64588 1.64948 1.66224 1.68073 1.68605 1.68744 1.69334 1.69970 1.70545 1.70897 1.71948 1.72472 1.73597 1.73749 1.75234 1.76069 1.76428 1.76803 1.77547 1.77961 1.79490 1.80459 1.80713 1.81718 1.83660 1.84066 1.84481 1.85546 1.86216 1.87716 1.88631 1.89487 1.90483 1.90829 1.90974 1.91154 1.92234 1.92508 1.93779 1.94107 1.94817 1.95719 1.96147 1.97201 1.97447 1.98197 1.99275 1.99884 2.00622 2.01564 2.02449 2.02912 2.03529 2.04523 2.05059 2.06088 2.07025 2.07708 2.08564 2.09502 2.10211 2.11468 2.13040 2.13426 2.15205 2.15935 2.18193 2.18563 2.19147 2.19842 2.21478 2.22761 2.24975 2.26118 2.26993 2.28560 2.28668 2.30307 2.31715 2.33708 2.36860 2.38460 2.39845 2.40915 2.41652 2.42387 2.43126 2.43915 2.45633 2.45902 2.47345 2.48196 2.49140 2.50476 2.51446 2.53185 2.53857 2.54611 2.55078 2.55782 2.56717 2.57187 2.59406 2.59612 2.61744 2.62538 2.62668 2.63592 2.65055 2.66041 2.66542 2.66684 2.67557 2.68434 2.70647 2.71342 2.71944 2.73367 2.73511 2.74651 2.75198 2.75550 2.76265 2.76504 2.77325 2.78448 2.79162 2.80228 2.80813 2.81524 2.81773 2.82390 2.83642 2.84778 2.85424 2.85860 2.86966 2.88023 2.88121 2.89284 2.90087 2.90510 2.90933 2.91312 2.92063 2.93434 2.94248 2.96185 2.96685 2.98564 3.00896 3.02619 3.03714 3.04217 3.05321 3.06602 3.06865 3.08246 3.09357 3.11715 3.13057 3.13885 3.16200 3.17749 3.18761 3.20048 3.20834 3.21290 3.22369 3.22906 3.25124 3.28740 3.33156 3.34010 3.34457 3.37640 3.37817 3.39000 3.40711 3.41158 3.43896 3.46935 3.47566 3.51401 3.52885 3.54647 3.56581 3.57683 3.59973 3.60933 3.65235 3.70757 3.74078 3.76400 3.77167 3.80194 3.81706 3.82853 3.85346 3.86625 3.90120 3.92551 3.94185 3.94909 3.98062 4.02720 4.03838 4.04692 4.05960 4.06909 4.08488 4.11393 4.12593 4.15905 4.16677 4.16727 4.20589 4.23194 4.31772 4.35618 4.58904 4.68713 4.83226 4.85511 4.94430 5.02408 5.09166 5.11731 5.12997 5.15378 5.25836 5.36112 5.39916 5.45489 5.48133 5.61802 5.84059 5.85051 5.88875 9.77771 23.56405 23.65673 23.78816 23.85783 23.87737 23.90988 23.91365 23.93467 23.96128 23.97022 23.98288 24.00564 24.02700 24.07948 24.08597 24.10255 24.16326 24.17514 24.19337 25.83184 26.13304 26.59539 35.53988 35.55601 35.62129 49.91900 49.94842 49.97661 50.04177 215.76911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.378060 -0.089355 0.254975 -0.132174 -0.266695 0.402210 -0.330244 -0.088699 0.044575 -0.158636 -0.357928 -0.023825 -0.022601 -0.142414 -0.859692 -0.302842 -0.177968 -0.052420 -0.225000 0.256036 -0.210203 0.149989 -0.623128 -0.613387 0.870590 -0.305895 -0.121210 0.139568 0.203629 0.124921 0.135876 0.124482 0.125570 0.131956 0.130914 0.211585 0.123936 0.150794 0.151715 0.162975 0.182816 0.160420 0.157059 0.164879 0.164784 -0.00000 1.6205 0.5398 -1.4448 2.2371 -170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616 -9.6878 4.0538 5.6340 15.3692 -0.5372 2.6616 -21.4740 -1.7921 4.8949 -24.7759 -4.6401 -78.6553 -24.9123 -19.7429 -18.7789 -36.2891 -9559.1414 -3640.4104 -1949.4445 436.9210 61.4201 147.7835 15.0786 82.4775 52.3880 -2052.8583 -1823.0873 -913.9123 53.1487 36.5581 66.8298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-05-11T00:00:00.000 0 Wavefunction pyraclostrobin CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5271017 RMSD=5.840e-09 Dipole=-0.5194561,-0.7089101,0.0477948 Quadrupole=-5.073496,3.9809325,1.0925635,0.2910383,-12.3455387,-0.0935161 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.411957648 -0.1856703199 -2.7838658595 0 1.6640801911 -1.1086526461 2.795470701 0 1.470625963 0.7177808925 -2.052578832 0 3.8628356222 -0.1458423819 -2.3282636635 0 4.4694204068 0.4936982981 -0.2360335976 0 -1.4822308296 -1.4973458717 1.4814949673 0 2.2984780335 0.6718503561 -0.9231304051 0 -0.1923433491 -1.0653513286 1.3591993033 0 1.9249422323 0.9525324087 1.4834418381 0 1.8495349024 1.4588879951 0.1822163306 0 2.4223704123 -0.4471234534 1.7584758304 0 1.4885140398 1.760330276 2.5363064569 0 1.3071416136 2.7218713573 -0.065121525 0 0.3783378346 -1.3834343775 2.5096566 0 -2.4183339906 -1.194849221 0.4677893947 0 0.9511255415 3.0205103554 2.2995305378 0 0.8491474767 3.4985450522 0.992290818 0 -1.7038142144 -2.0747659534 2.6990336455 0 -0.5208130947 -2.0285594139 3.3976394738 0 -2.2447726447 -0.0446541543 -0.3077952999 0 -3.5090829294 -2.0360087596 0.2376817458 0 3.6327874675 0.3659538468 -1.1049386292 0 -3.1595450868 0.2608217575 -1.3085366617 0 -4.4354389457 -1.7210340341 -0.7518156417 0 -4.2516516449 -0.5764430362 -1.5213587375 0 0.7940688393 -0.5437667464 -2.216210974 0 5.2252969986 -0.5445613475 -2.5680019986 0 2.3863813129 -1.0517187549 0.8513483209 0 3.4467334401 -0.4343724711 2.1279040061 0 1.5389111068 1.3694080049 3.5459797319 0 1.243451054 3.0738921482 -1.0868386007 0 0.6058481756 3.625979339 3.129735539 0 0.4263566472 4.477611317 0.7983449789 0 -2.6778732645 -2.438230219 2.9823126737 0 -0.3198209992 -2.3859035603 4.3930744592 0 -1.3980665904 0.6016356934 -0.1176639549 0 -3.627698097 -2.9464250107 0.812241832 0 -3.0314204056 1.1500236563 -1.9122609154 0 -5.2817693525 -2.3696847179 -0.9367862534 0 1.5068292209 -1.3114204483 -2.5289077309 0 0.2977135714 -0.8330988819 -1.2883291507 0 0.0604454934 -0.3728810369 -3.0045745225 0 5.2365645568 -0.9209485105 -3.5886802311 0 5.5259413396 -1.3242643351 -1.8660981303 0 5.897888159 0.3082505424 -2.4659714287 Gaussian 16 11-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.412,-.1857,-2.7839;1.6641,-1.1087,2.7955;1.4706,.7178,-2.0526;3.8628,-.1458,-2.3283;4.4694,.4937,-.236;-1.4822,-1.4973,1.4815;2.2985,.6718,-.9231;-.1923,-1.0654,1.3592;1.9249,.9525,1.4834;1.8495,1.4589,.1822;2.4224,-.4471,1.7585;1.4885,1.7603,2.5363;1.3071,2.7219,-.0651;.3783,-1.3834,2.5097;-2.4183,-1.1948,.4678;.9511,3.0205,2.2995;.8491,3.4985,.9923;-1.7038,-2.0748,2.699;-.5208,-2.0286,3.3976;-2.2448,-.0447,-.3078;-3.5091,-2.036,.2377;3.6328,.366,-1.1049;-3.1595,.2608,-1.3085;-4.4354,-1.721,-.7518;-4.2517,-.5764,-1.5214;.7941,-.5438,-2.2162;5.2253,-.5446,-2.568;2.3864,-1.0517,.8513;3.4467,-.4344,2.1279;1.5389,1.3694,3.546;1.2435,3.0739,-1.0868;.6058,3.626,3.1297;.4264,4.4776,.7983;-2.6779,-2.4382,2.9823;-.3198,-2.3859,4.3931;-1.3981,.6016,-.1177;-3.6277,-2.9464,.8122;-3.0314,1.15,-1.9123;-5.2818,-2.3697,-.9368;1.5068,-1.3114,-2.5289;.2977,-.8331,-1.2883;.0604,-.3729,-3.0046;5.2366,-.9209,-3.5887;5.5259,-1.3243,-1.8661;5.8979,.3083,-2.466; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyraclostrobin CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2634.0679907218 45 45 45 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 -0.0519435821 0.000000 9.058212 0.000000 6.980040 5.184291 0.000000 9.286062 5.658108 2.558225 0.000000 10.227151 4.430291 3.513235 2.270327 0.000000 5.946137 3.431747 5.110365 6.701534 6.506636 0.000000 7.978001 4.171408 1.401108 2.256155 2.284038 4.978091 0.000000 6.721845 2.347564 4.193478 5.557639 5.167925 1.365791 3.798827 0.000000 8.563616 2.457225 3.572808 4.414856 3.105075 4.196515 2.451510 2.927489 0.000000 8.014455 3.668209 2.384769 3.595977 2.823176 4.639839 1.429255 3.453453 1.398310 0.000000 9.059687 1.444986 4.097189 4.343633 3.008925 4.052850 2.908344 2.716313 1.510667 2.538821 0.000000 8.927915 2.886010 4.705858 5.738897 4.263335 4.533256 3.715984 3.492183 1.396972 2.400613 2.519913 0.000000 7.809716 4.794091 2.827206 4.458382 3.872205 5.289085 2.433416 4.315113 2.431108 1.396601 3.822535 2.779368 0.000000 7.936217 1.345484 5.140252 6.089239 5.272513 2.128804 4.437923 1.323029 2.983596 3.957296 2.370447 3.334135 4.934136 0.000000 4.533595 4.700174 5.013424 6.954956 7.126550 1.412584 5.259994 2.401336 4.950439 5.033744 5.065312 5.317453 5.431746 3.467875 0.000000 8.752676 4.219508 4.951091 6.318253 5.019190 5.196290 4.209169 4.345804 2.427108 2.780076 3.805494 1.390289 2.409878 4.446006 5.698929 0.000000 8.187444 5.014164 4.170146 5.778404 4.862536 5.534760 3.709394 4.695580 2.807266 2.411887 4.316291 2.411258 1.389641 5.133983 5.742777 1.395633 0.000000 6.883400 3.505052 6.360284 7.744808 7.302086 1.365618 6.056593 2.258012 4.879557 5.607795 4.534233 4.992535 6.301915 2.202081 2.502647 5.759353 6.363362 0.000000 8.095094 2.445934 6.419743 7.452984 6.668418 2.208647 5.823201 2.278355 4.304972 5.302809 3.721576 4.374354 6.156194 1.418863 3.588827 5.372667 6.181535 1.374655 0.000000 4.022670 5.103086 4.174897 6.433926 6.736124 2.427621 4.640382 2.834283 4.646443 4.389089 5.119930 5.028351 4.508730 4.075669 1.398071 5.138788 4.880249 3.668107 4.542925 0.000000 4.021745 5.844988 6.134016 8.031313 8.383337 2.438311 6.512123 3.633282 6.325498 6.397825 6.326098 6.683700 6.776808 4.549699 1.396507 7.050749 7.084835 3.052663 4.349155 2.421057 0.000000 9.215775 4.611233 2.386786 1.345876 1.212959 6.027017 1.380945 4.769930 3.156030 2.455863 3.213308 4.449816 3.469898 5.168859 6.444040 5.082164 4.686166 6.993328 6.577180 5.945566 7.653651 0.000000 2.729343 6.479637 4.711783 7.107675 7.707503 3.699840 5.487030 4.204740 5.841714 5.361771 6.408239 6.215770 5.249203 5.458827 2.413236 6.126307 5.643250 4.861558 5.861081 1.389823 2.790770 6.796196 0.000000 2.727665 7.082541 6.520844 8.592309 9.190625 3.709333 7.148488 4.784367 7.252502 7.105295 7.413094 7.617405 7.293023 5.824399 2.415164 7.797951 7.629729 4.415344 5.712867 2.793998 1.391564 8.341252 2.421899 0.000000 1.758675 7.342625 5.890812 8.165869 8.879998 4.187467 6.694797 5.001463 7.036825 6.653512 7.437514 7.407743 6.625684 6.191698 2.774922 7.389598 6.995864 5.152491 6.342266 2.404807 2.403323 7.951471 1.392481 1.391425 0.000000 6.242214 5.117907 1.440836 3.096487 4.301819 4.445659 2.326592 3.745480 4.147917 3.298043 4.296375 5.327057 3.943960 4.817852 4.236425 5.755055 5.161182 5.722151 5.953893 3.622944 5.173538 3.181327 4.135493 5.556812 5.093445 0.000000 10.645496 6.462763 3.994587 1.439706 2.662219 7.892855 3.570928 6.711554 5.435791 4.793045 5.155997 6.732759 5.682071 7.069607 8.250091 7.393994 6.940683 8.837181 8.414803 7.820510 9.294389 2.346418 8.517069 9.900123 9.534623 4.445170 0.000000 8.647480 2.074746 3.521723 3.620837 2.812430 3.944848 2.475317 2.628292 2.151625 2.653128 1.090739 3.398951 4.030466 2.625311 4.822125 4.554145 4.804982 4.603289 3.986176 4.879076 6.008487 2.718526 6.094683 7.039556 7.065346 3.493336 4.473098 0.000000 10.132312 2.019443 4.765385 4.484843 2.737774 5.083547 3.442533 3.772522 2.157472 3.149790 1.089018 2.969535 4.398760 3.234425 6.142745 4.265411 4.848186 5.435552 4.460391 6.203044 7.383872 3.335627 7.478993 8.489813 8.520706 5.091162 5.022645 1.770609 0.000000 9.528892 2.592241 5.636767 6.496410 4.863988 4.648406 4.586554 3.702338 2.139362 3.379260 2.697306 1.083882 3.863020 3.162125 5.631204 2.150643 3.395633 4.805717 3.976261 5.582779 6.929931 5.198296 6.846224 7.982151 7.936931 6.117015 7.391447 3.720363 2.984016 0.000000 7.602573 5.722144 2.556467 4.332321 4.217600 5.909475 2.628628 5.017763 3.401608 2.141513 4.677950 3.861694 1.082534 5.792319 5.835040 3.399382 2.158375 7.037605 7.018417 4.743411 7.102959 3.611397 5.229617 7.439983 6.611347 3.816396 5.580515 4.699311 5.243753 4.945257 0.000000 9.258150 4.862955 6.005151 7.390830 6.005562 5.772801 5.293165 5.077449 3.405526 3.864054 4.665862 2.147534 3.393573 5.052770 6.282676 1.083997 2.155018 6.165918 5.771910 5.780675 7.573291 6.141872 6.723149 8.310931 7.930217 6.782430 8.437827 5.499291 5.055764 2.477091 4.300097 0.000000 8.286395 6.060265 4.832659 6.554494 5.769564 6.309478 4.577350 5.605514 3.891182 3.393780 5.399901 3.395925 2.145689 6.105960 6.354395 2.156869 1.083945 7.147300 7.069917 5.367435 7.630811 5.550623 5.922749 8.028901 7.266929 5.868304 7.719089 5.866685 5.917600 4.295137 2.488371 2.488549 0.000000 6.767426 4.544804 7.247109 8.731445 8.368857 2.137119 7.049054 3.270650 5.910143 6.597385 5.610238 5.931746 7.196794 3.267480 2.817123 6.590423 7.186471 1.077564 2.234555 4.091649 2.895806 8.024557 5.091982 4.188928 5.121141 6.532076 9.841345 5.666577 6.500482 5.709387 7.894192 6.897768 7.888905 0.000000 9.070797 2.849486 7.374619 8.227325 7.256554 3.258531 6.668387 3.311270 4.964885 6.100808 4.268441 4.889675 6.972222 2.244913 4.607627 5.935279 6.896271 2.209529 1.076561 5.593305 5.249867 7.309171 6.897649 6.621953 7.328981 6.951034 9.088204 4.652677 4.808992 4.274906 7.891935 6.212538 7.783746 2.748344 0.000000 4.882602 4.559406 3.462193 5.755221 5.869673 2.640098 3.783933 2.532536 3.705274 3.372199 4.383553 4.088824 3.437486 3.741514 2.147338 4.148794 3.830673 3.897485 4.477148 1.082013 3.397032 5.132227 2.153402 3.875897 3.391338 3.243656 7.154500 4.242006 5.439483 4.757898 3.745526 4.869079 4.380728 4.526427 5.516771 0.000000 4.872098 5.942518 6.901196 8.591515 8.859834 2.674090 7.157024 3.954651 6.817932 7.057180 6.614015 7.162511 7.566505 4.623038 2.156207 7.666940 7.849344 2.832155 4.144815 3.404004 1.083073 8.207441 3.873409 2.144832 3.384054 5.873356 9.776018 6.305600 7.621611 7.265920 7.973633 8.154152 8.458834 2.422733 4.906995 4.292402 0.000000 2.865437 7.022256 4.524925 7.027311 7.713826 4.574509 5.441952 4.865254 6.011267 5.320334 6.765281 6.371188 4.970488 6.131738 3.396902 6.090860 5.386166 5.781509 6.678442 2.149507 3.873141 6.758565 1.082395 3.400128 2.149990 4.194720 8.454289 6.468213 7.797418 7.122391 4.759949 6.691921 5.511483 6.079261 7.720933 2.487801 4.955739 0.000000 2.863315 7.985285 7.508148 9.513437 10.187037 4.587543 8.167697 5.733681 8.296464 8.171024 8.385371 8.657721 8.372424 6.699811 3.398872 8.853074 8.703195 5.109592 6.447505 3.876177 2.152471 9.326377 3.400235 1.082237 2.149089 6.471995 10.788437 7.983420 9.451165 8.977621 8.499032 9.335343 9.081786 4.705774 7.282075 4.958110 2.475415 4.289985 0.000000 7.014409 5.330558 2.084672 2.636209 4.158446 5.005235 2.671814 4.250307 4.625932 3.891304 4.468432 5.923882 4.730493 5.163895 4.939705 6.510626 5.997262 6.182419 6.304727 4.540105 5.773943 3.059570 5.073096 6.215818 5.891982 1.093206 3.796920 3.502455 5.120384 6.640190 4.623840 7.563724 6.763943 7.011062 7.239130 4.232293 6.340338 5.199487 7.052648 0.000000 5.937688 4.315126 2.089265 3.776755 4.502317 3.358772 2.530079 2.702500 3.676828 3.134303 3.734456 4.771972 3.892685 3.838498 3.254494 5.305656 4.926301 4.631081 4.904836 2.836781 4.274038 3.548814 3.626253 4.845514 4.562554 1.091351 5.099205 2.998091 4.663256 5.455470 4.024872 6.284713 5.707399 5.446921 5.922069 2.510894 4.928225 3.924946 5.797871 1.797161 0.000000 5.480051 6.062469 2.021002 3.868735 5.277768 4.875355 3.229963 4.425600 5.037396 4.088014 5.317034 6.106663 4.446586 5.615071 4.344800 6.359398 5.620047 6.208073 6.638334 3.562918 5.100956 4.112921 3.694112 5.206286 4.564597 1.090377 5.186112 4.554003 6.149233 6.937665 4.117943 7.342895 6.174412 6.899774 7.676071 3.378046 5.898612 3.615525 6.066484 1.788614 1.792650 0.000000 10.704176 7.318146 4.384899 2.019052 3.718867 8.436891 4.274870 7.346796 6.340599 5.599576 6.061046 7.665024 6.412953 7.810632 8.667609 8.280768 7.730889 9.435862 9.120464 8.215991 9.610971 3.224468 8.780108 10.111162 9.716931 4.664944 1.087924 5.277736 6.009957 8.355941 6.177614 9.341049 8.457455 10.398001 9.835035 7.640978 10.101773 8.686707 10.943799 3.896988 5.448998 5.237725 0.000000 11.035231 6.057284 4.544261 2.090023 2.660514 7.768579 3.910266 6.570263 5.419448 5.045542 4.851707 6.722850 6.116617 6.756371 8.281020 7.560322 7.300841 8.583300 8.047745 8.028057 9.303985 2.649572 8.846527 10.031358 9.812207 4.808573 1.091326 4.161206 4.589887 7.241745 6.187952 8.583157 8.171094 9.594299 8.630021 7.396486 9.674401 8.908012 10.897850 4.073419 5.282937 5.663294 1.792677 0.000000 11.325088 6.900400 4.465340 2.089642 2.654719 8.562057 3.932978 7.321860 5.638906 4.972527 5.522297 6.824507 5.715295 7.621293 8.945715 7.384905 6.901256 9.494310 9.002352 8.431203 10.064611 2.643184 9.131210 10.669301 10.231722 5.180472 1.090907 5.018447 5.259595 7.501353 5.587000 8.385997 7.614262 10.524763 9.641830 7.670175 10.586614 8.985974 11.597176 4.680672 5.835364 5.901675 1.791300 1.778566 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6474,-2.3145,.5551;-1.6882,2.7911,-.9188;-1.3184,-2.2763,.1113;-3.4551,-2.573,-1.2639;-4.3991,-.68,-.4394;1.599,1.8082,-.8486;-2.2408,-1.2224,.0747;.2715,1.514,-.7196;-2.1946,1.1168,.8069;-2.0756,-.2444,1.1038;-2.441,1.5987,-.6035;-2.0398,2.0386,1.8451;-1.7622,-.6714,2.3961;-.3501,2.6565,-.962;2.5651,.8302,-.5235;-1.7319,1.6221,3.1353;-1.5808,.262,3.4095;1.7924,3.1223,-1.1657;.5532,3.7104,-1.2559;2.2599,-.1489,.4268;3.8157,.8365,-1.1449;-3.4633,-1.4467,-.5271;3.2031,-1.1163,.7524;4.7671,-.1207,-.8059;4.4524,-1.0936,.1378;-.3982,-2.161,-.9914;-4.6808,-2.8397,-1.9704;-2.1901,.8192,-1.324;-3.4829,1.8817,-.7455;-2.1247,3.0951,1.6183;-1.6556,-1.7318,2.5862;-1.6027,2.3546,3.9238;-1.3354,-.071,4.4114;2.7811,3.5384,-1.2686;.3166,4.7356,-1.4839;1.2891,-.1413,.9046;4.0432,1.5715,-1.9072;2.9736,-1.8768,1.4876;5.7374,-.1228,-1.2852;-.9115,-2.3846,-1.9304;.0396,-1.1617,-1.0195;.3709,-2.9097,-.7995;-4.5074,-3.7748,-2.4986;-4.9012,-2.0347,-2.6735;-5.5118,-2.9422,-1.2711; 0.2377315 0.1150395 0.0982590 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= 710 RedAO= T EigKep= 1.24D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.37D-07 NBFU= 707 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52710168464 -1660.52710168 1 1.654648657115e+03 -9.162016763094e+03 3.212824957154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3562 284.62 0.0997 0.000 95 102 0.13320 101 102 0.43852 101 103 0.52954 -1660.36701449 2 Singlet-A 4.4412 279.17 0.2712 0.000 101 102 0.54093 101 103 -0.43170 3 Singlet-A 4.7853 259.10 0.0094 0.000 100 102 0.67749 100 105 0.10805 4 Singlet-A 4.8336 256.50 0.0091 0.000 101 104 0.68790 5 Singlet-A 4.9213 251.93 0.0032 0.000 99 104 0.11609 100 103 -0.13239 100 105 0.17710 101 105 0.63680 6 Singlet-A 4.9715 249.39 0.0054 0.000 100 102 0.10471 100 103 0.63752 100 105 -0.11662 101 105 0.21428 7 Singlet-A 5.0052 247.71 0.0135 0.000 99 102 0.13144 99 104 0.26236 99 105 0.16214 100 103 0.23978 100 104 -0.32464 100 105 0.38324 101 104 0.10889 101 105 -0.18789 8 Singlet-A 5.1519 240.66 0.0136 0.000 99 102 0.67347 100 105 -0.14793 9 Singlet-A 5.2121 237.88 0.1140 0.000 97 104 -0.12620 99 102 0.11339 99 104 0.19529 100 104 0.55237 100 105 0.29563 10 Singlet-A 5.2878 234.47 0.0038 0.000 101 106 0.67928 PT58766.200S 2022-05-11T17:07:01.000 -101.56102 -19.17716 -19.17486 -19.16362 -19.10737 -14.40796 -14.40001 -14.33443 -10.32991 -10.26030 -10.24904 -10.24280 -10.23175 -10.23121 -10.22500 -10.22397 -10.21560 -10.20436 -10.20378 -10.20185 -10.19762 -10.19228 -10.18225 -10.18138 -10.18030 -10.17959 -10.17883 -9.47556 -7.24015 -7.23038 -7.23008 -1.13517 -1.09288 -1.09102 -1.05700 -1.02990 -0.91089 -0.90759 -0.87606 -0.85558 -0.83001 -0.80611 -0.78272 -0.77827 -0.76651 -0.73960 -0.72814 -0.70268 -0.69314 -0.65364 -0.64023 -0.63388 -0.61775 -0.60624 -0.58092 -0.57126 -0.56800 -0.55662 -0.54010 -0.52600 -0.51103 -0.50309 -0.49782 -0.49405 -0.48131 -0.47743 -0.47343 -0.46903 -0.46335 -0.45796 -0.45373 -0.44914 -0.44673 -0.44492 -0.43697 -0.43474 -0.41871 -0.41458 -0.41141 -0.40006 -0.39197 -0.38635 -0.38383 -0.37564 -0.37271 -0.36474 -0.35793 -0.34834 -0.33924 -0.32501 -0.31890 -0.31606 -0.30882 -0.29579 -0.28417 -0.27939 -0.27734 -0.26754 -0.25564 -0.24176 -0.22660 -0.04673 -0.04055 -0.02712 -0.02207 -0.00741 0.00225 0.00470 0.00692 0.00832 0.01083 0.01874 0.02218 0.02700 0.02808 0.03204 0.03407 0.03839 0.04321 0.04377 0.04568 0.04997 0.05079 0.05515 0.06035 0.06277 0.06685 0.07056 0.07244 0.07642 0.07818 0.08176 0.08424 0.09084 0.09277 0.09633 0.09902 0.10098 0.10645 0.10661 0.11379 0.11622 0.11758 0.12285 0.12423 0.12575 0.12728 0.12872 0.13319 0.13536 0.13973 0.14040 0.14386 0.14644 0.14844 0.15175 0.15479 0.15668 0.15980 0.16222 0.16354 0.16755 0.17007 0.17129 0.17496 0.17688 0.17861 0.18140 0.18526 0.18584 0.18799 0.18863 0.19172 0.19500 0.19642 0.20254 0.20318 0.20558 0.20847 0.21051 0.21119 0.21364 0.21579 0.21908 0.22096 0.22361 0.22520 0.22980 0.23095 0.23327 0.23665 0.23938 0.24164 0.24563 0.24783 0.24854 0.25076 0.25307 0.25748 0.25920 0.26072 0.26448 0.26621 0.27216 0.27588 0.27865 0.28154 0.28225 0.28295 0.28874 0.29045 0.29713 0.29872 0.30103 0.30303 0.30690 0.31159 0.31407 0.31941 0.32208 0.32286 0.32997 0.33170 0.33538 0.33783 0.33982 0.34322 0.34946 0.35067 0.35272 0.35959 0.36386 0.36553 0.36943 0.37193 0.37355 0.37792 0.38061 0.38575 0.38676 0.39448 0.39802 0.40314 0.41476 0.42023 0.42076 0.43176 0.43521 0.43988 0.44682 0.44937 0.45163 0.45607 0.45858 0.46394 0.46720 0.47353 0.48621 0.49053 0.49352 0.50043 0.50635 0.51354 0.51696 0.52255 0.53175 0.54242 0.54516 0.54620 0.55277 0.55625 0.56501 0.56766 0.57173 0.57768 0.58116 0.58690 0.58856 0.59211 0.59705 0.60232 0.60971 0.61725 0.61878 0.62655 0.63029 0.63214 0.63913 0.64285 0.64691 0.65346 0.66002 0.66038 0.66494 0.67308 0.67651 0.68245 0.68514 0.68766 0.69353 0.69439 0.69863 0.70435 0.70848 0.71200 0.71603 0.72315 0.72544 0.72922 0.73663 0.73925 0.74376 0.75073 0.75384 0.75631 0.76095 0.77103 0.77384 0.77574 0.78534 0.78774 0.79442 0.80398 0.81401 0.82246 0.82911 0.83129 0.83306 0.84321 0.84990 0.85149 0.85640 0.86308 0.86776 0.87161 0.87432 0.87586 0.88812 0.89527 0.91091 0.91500 0.91994 0.92333 0.92669 0.93058 0.94399 0.94815 0.95838 0.95892 0.97163 0.97413 0.97952 0.98823 0.99984 1.00500 1.01047 1.01275 1.02274 1.02735 1.03394 1.04204 1.04862 1.05190 1.05493 1.05861 1.06294 1.07107 1.08032 1.09081 1.10146 1.10927 1.11529 1.11911 1.11978 1.12543 1.13222 1.13928 1.15125 1.15276 1.15558 1.16059 1.17839 1.18857 1.19512 1.20442 1.20940 1.21897 1.22681 1.24095 1.24163 1.25900 1.26552 1.27962 1.28587 1.29852 1.31161 1.31716 1.33178 1.33303 1.34345 1.35354 1.36655 1.37689 1.38581 1.40380 1.41089 1.42748 1.43820 1.44022 1.45309 1.46245 1.46702 1.47289 1.48304 1.49451 1.50013 1.50902 1.51689 1.52190 1.52392 1.53106 1.54807 1.55011 1.55377 1.55928 1.56111 1.57310 1.57545 1.58888 1.59190 1.60333 1.60682 1.61178 1.61792 1.62279 1.62796 1.63474 1.64588 1.64948 1.66224 1.68073 1.68605 1.68744 1.69334 1.69970 1.70545 1.70897 1.71948 1.72472 1.73597 1.73749 1.75234 1.76069 1.76428 1.76803 1.77547 1.77961 1.79490 1.80459 1.80713 1.81718 1.83660 1.84066 1.84481 1.85546 1.86216 1.87716 1.88631 1.89487 1.90483 1.90829 1.90974 1.91154 1.92234 1.92508 1.93779 1.94107 1.94817 1.95719 1.96147 1.97201 1.97447 1.98197 1.99275 1.99884 2.00622 2.01564 2.02449 2.02912 2.03529 2.04523 2.05059 2.06088 2.07025 2.07708 2.08564 2.09502 2.10211 2.11468 2.13040 2.13426 2.15205 2.15935 2.18193 2.18563 2.19147 2.19842 2.21478 2.22761 2.24975 2.26118 2.26993 2.28560 2.28668 2.30307 2.31715 2.33708 2.36860 2.38460 2.39845 2.40915 2.41652 2.42387 2.43126 2.43915 2.45633 2.45902 2.47345 2.48196 2.49140 2.50476 2.51446 2.53185 2.53857 2.54611 2.55078 2.55782 2.56717 2.57187 2.59406 2.59612 2.61744 2.62538 2.62668 2.63592 2.65055 2.66041 2.66542 2.66684 2.67557 2.68434 2.70647 2.71342 2.71944 2.73367 2.73511 2.74651 2.75198 2.75550 2.76265 2.76504 2.77325 2.78448 2.79162 2.80228 2.80813 2.81524 2.81773 2.82390 2.83642 2.84778 2.85424 2.85860 2.86966 2.88023 2.88121 2.89284 2.90087 2.90510 2.90933 2.91312 2.92063 2.93434 2.94248 2.96185 2.96685 2.98564 3.00896 3.02619 3.03714 3.04217 3.05321 3.06602 3.06865 3.08246 3.09357 3.11715 3.13057 3.13885 3.16200 3.17749 3.18761 3.20048 3.20834 3.21290 3.22369 3.22906 3.25124 3.28740 3.33156 3.34010 3.34457 3.37640 3.37817 3.39000 3.40711 3.41158 3.43896 3.46935 3.47566 3.51401 3.52885 3.54647 3.56581 3.57683 3.59973 3.60933 3.65235 3.70757 3.74078 3.76400 3.77167 3.80194 3.81706 3.82853 3.85346 3.86625 3.90120 3.92551 3.94185 3.94909 3.98062 4.02720 4.03838 4.04692 4.05960 4.06909 4.08488 4.11393 4.12593 4.15905 4.16677 4.16727 4.20589 4.23194 4.31772 4.35618 4.58904 4.68713 4.83226 4.85511 4.94430 5.02408 5.09166 5.11731 5.12997 5.15378 5.25836 5.36112 5.39916 5.45489 5.48133 5.61802 5.84059 5.85051 5.88875 9.77771 23.56405 23.65673 23.78816 23.85783 23.87737 23.90988 23.91365 23.93467 23.96128 23.97022 23.98288 24.00564 24.02700 24.07948 24.08597 24.10255 24.16326 24.17514 24.19337 25.83184 26.13304 26.59539 35.53988 35.55601 35.62129 49.91900 49.94842 49.97661 50.04177 215.76911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.378060 -0.089355 0.254975 -0.132174 -0.266695 0.402210 -0.330244 -0.088699 0.044575 -0.158636 -0.357928 -0.023825 -0.022602 -0.142414 -0.859692 -0.302842 -0.177968 -0.052420 -0.225000 0.256036 -0.210203 0.149989 -0.623128 -0.613387 0.870590 -0.305895 -0.121210 0.139568 0.203629 0.124921 0.135876 0.124482 0.125570 0.131956 0.130914 0.211585 0.123936 0.150794 0.151715 0.162975 0.182816 0.160420 0.157059 0.164879 0.164784 -0.00000 1.6205 0.5398 -1.4448 2.2371 -170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616 -9.6878 4.0538 5.6340 15.3692 -0.5372 2.6616 -21.4740 -1.7921 4.8949 -24.7759 -4.6401 -78.6553 -24.9123 -19.7429 -18.7789 -36.2891 -9559.1414 -3640.4104 -1949.4445 436.9210 61.4201 147.7835 15.0786 82.4775 52.3880 -2052.8583 -1823.0873 -913.9123 53.1487 36.5581 66.8298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-05-11T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5271017 RMSD=6.066e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.411957648 -0.1856703199 -2.7838658595 0 1.6640801911 -1.1086526461 2.795470701 0 1.470625963 0.7177808925 -2.052578832 0 3.8628356222 -0.1458423819 -2.3282636635 0 4.4694204068 0.4936982981 -0.2360335976 0 -1.4822308296 -1.4973458717 1.4814949673 0 2.2984780335 0.6718503561 -0.9231304051 0 -0.1923433491 -1.0653513286 1.3591993033 0 1.9249422323 0.9525324087 1.4834418381 0 1.8495349024 1.4588879951 0.1822163306 0 2.4223704123 -0.4471234534 1.7584758304 0 1.4885140398 1.760330276 2.5363064569 0 1.3071416136 2.7218713573 -0.065121525 0 0.3783378346 -1.3834343775 2.5096566 0 -2.4183339906 -1.194849221 0.4677893947 0 0.9511255415 3.0205103554 2.2995305378 0 0.8491474767 3.4985450522 0.992290818 0 -1.7038142144 -2.0747659534 2.6990336455 0 -0.5208130947 -2.0285594139 3.3976394738 0 -2.2447726447 -0.0446541543 -0.3077952999 0 -3.5090829294 -2.0360087596 0.2376817458 0 3.6327874675 0.3659538468 -1.1049386292 0 -3.1595450868 0.2608217575 -1.3085366617 0 -4.4354389457 -1.7210340341 -0.7518156417 0 -4.2516516449 -0.5764430362 -1.5213587375 0 0.7940688393 -0.5437667464 -2.216210974 0 5.2252969986 -0.5445613475 -2.5680019986 0 2.3863813129 -1.0517187549 0.8513483209 0 3.4467334401 -0.4343724711 2.1279040061 0 1.5389111068 1.3694080049 3.5459797319 0 1.243451054 3.0738921482 -1.0868386007 0 0.6058481756 3.625979339 3.129735539 0 0.4263566472 4.477611317 0.7983449789 0 -2.6778732645 -2.438230219 2.9823126737 0 -0.3198209992 -2.3859035603 4.3930744592 0 -1.3980665904 0.6016356934 -0.1176639549 0 -3.627698097 -2.9464250107 0.812241832 0 -3.0314204056 1.1500236563 -1.9122609154 0 -5.2817693525 -2.3696847179 -0.9367862534 0 1.5068292209 -1.3114204483 -2.5289077309 0 0.2977135714 -0.8330988819 -1.2883291507 0 0.0604454934 -0.3728810369 -3.0045745225 0 5.2365645568 -0.9209485105 -3.5886802311 0 5.5259413396 -1.3242643351 -1.8660981303 0 5.897888159 0.3082505424 -2.4659714287 Gaussian 16 11-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.412,-.1857,-2.7839;1.6641,-1.1087,2.7955;1.4706,.7178,-2.0526;3.8628,-.1458,-2.3283;4.4694,.4937,-.236;-1.4822,-1.4973,1.4815;2.2985,.6718,-.9231;-.1923,-1.0654,1.3592;1.9249,.9525,1.4834;1.8495,1.4589,.1822;2.4224,-.4471,1.7585;1.4885,1.7603,2.5363;1.3071,2.7219,-.0651;.3783,-1.3834,2.5097;-2.4183,-1.1948,.4678;.9511,3.0205,2.2995;.8491,3.4985,.9923;-1.7038,-2.0748,2.699;-.5208,-2.0286,3.3976;-2.2448,-.0447,-.3078;-3.5091,-2.036,.2377;3.6328,.366,-1.1049;-3.1595,.2608,-1.3085;-4.4354,-1.721,-.7518;-4.2517,-.5764,-1.5214;.7941,-.5438,-2.2162;5.2253,-.5446,-2.568;2.3864,-1.0517,.8513;3.4467,-.4344,2.1279;1.5389,1.3694,3.546;1.2435,3.0739,-1.0868;.6058,3.626,3.1297;.4264,4.4776,.7983;-2.6779,-2.4382,2.9823;-.3198,-2.3859,4.3931;-1.3981,.6016,-.1177;-3.6277,-2.9464,.8122;-3.0314,1.15,-1.9123;-5.2818,-2.3697,-.9368;1.5068,-1.3114,-2.5289;.2977,-.8331,-1.2883;.0604,-.3729,-3.0046;5.2366,-.9209,-3.5887;5.5259,-1.3243,-1.8661;5.8979,.3083,-2.466; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1385 A 1223 A 1223 1781 1385 101 101 2634.0679907218 45 45 45 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 -0.0519435821 0.000000 9.058212 0.000000 6.980040 5.184291 0.000000 9.286062 5.658108 2.558225 0.000000 10.227151 4.430291 3.513235 2.270327 0.000000 5.946137 3.431747 5.110365 6.701534 6.506636 0.000000 7.978001 4.171408 1.401108 2.256155 2.284038 4.978091 0.000000 6.721845 2.347564 4.193478 5.557639 5.167925 1.365791 3.798827 0.000000 8.563616 2.457225 3.572808 4.414856 3.105075 4.196515 2.451510 2.927489 0.000000 8.014455 3.668209 2.384769 3.595977 2.823176 4.639839 1.429255 3.453453 1.398310 0.000000 9.059687 1.444986 4.097189 4.343633 3.008925 4.052850 2.908344 2.716313 1.510667 2.538821 0.000000 8.927915 2.886010 4.705858 5.738897 4.263335 4.533256 3.715984 3.492183 1.396972 2.400613 2.519913 0.000000 7.809716 4.794091 2.827206 4.458382 3.872205 5.289085 2.433416 4.315113 2.431108 1.396601 3.822535 2.779368 0.000000 7.936217 1.345484 5.140252 6.089239 5.272513 2.128804 4.437923 1.323029 2.983596 3.957296 2.370447 3.334135 4.934136 0.000000 4.533595 4.700174 5.013424 6.954956 7.126550 1.412584 5.259994 2.401336 4.950439 5.033744 5.065312 5.317453 5.431746 3.467875 0.000000 8.752676 4.219508 4.951091 6.318253 5.019190 5.196290 4.209169 4.345804 2.427108 2.780076 3.805494 1.390289 2.409878 4.446006 5.698929 0.000000 8.187444 5.014164 4.170146 5.778404 4.862536 5.534760 3.709394 4.695580 2.807266 2.411887 4.316291 2.411258 1.389641 5.133983 5.742777 1.395633 0.000000 6.883400 3.505052 6.360284 7.744808 7.302086 1.365618 6.056593 2.258012 4.879557 5.607795 4.534233 4.992535 6.301915 2.202081 2.502647 5.759353 6.363362 0.000000 8.095094 2.445934 6.419743 7.452984 6.668418 2.208647 5.823201 2.278355 4.304972 5.302809 3.721576 4.374354 6.156194 1.418863 3.588827 5.372667 6.181535 1.374655 0.000000 4.022670 5.103086 4.174897 6.433926 6.736124 2.427621 4.640382 2.834283 4.646443 4.389089 5.119930 5.028351 4.508730 4.075669 1.398071 5.138788 4.880249 3.668107 4.542925 0.000000 4.021745 5.844988 6.134016 8.031313 8.383337 2.438311 6.512123 3.633282 6.325498 6.397825 6.326098 6.683700 6.776808 4.549699 1.396507 7.050749 7.084835 3.052663 4.349155 2.421057 0.000000 9.215775 4.611233 2.386786 1.345876 1.212959 6.027017 1.380945 4.769930 3.156030 2.455863 3.213308 4.449816 3.469898 5.168859 6.444040 5.082164 4.686166 6.993328 6.577180 5.945566 7.653651 0.000000 2.729343 6.479637 4.711783 7.107675 7.707503 3.699840 5.487030 4.204740 5.841714 5.361771 6.408239 6.215770 5.249203 5.458827 2.413236 6.126307 5.643250 4.861558 5.861081 1.389823 2.790770 6.796196 0.000000 2.727665 7.082541 6.520844 8.592309 9.190625 3.709333 7.148488 4.784367 7.252502 7.105295 7.413094 7.617405 7.293023 5.824399 2.415164 7.797951 7.629729 4.415344 5.712867 2.793998 1.391564 8.341252 2.421899 0.000000 1.758675 7.342625 5.890812 8.165869 8.879998 4.187467 6.694797 5.001463 7.036825 6.653512 7.437514 7.407743 6.625684 6.191698 2.774922 7.389598 6.995864 5.152491 6.342266 2.404807 2.403323 7.951471 1.392481 1.391425 0.000000 6.242214 5.117907 1.440836 3.096487 4.301819 4.445659 2.326592 3.745480 4.147917 3.298043 4.296375 5.327057 3.943960 4.817852 4.236425 5.755055 5.161182 5.722151 5.953893 3.622944 5.173538 3.181327 4.135493 5.556812 5.093445 0.000000 10.645496 6.462763 3.994587 1.439706 2.662219 7.892855 3.570928 6.711554 5.435791 4.793045 5.155997 6.732759 5.682071 7.069607 8.250091 7.393994 6.940683 8.837181 8.414803 7.820510 9.294389 2.346418 8.517069 9.900123 9.534623 4.445170 0.000000 8.647480 2.074746 3.521723 3.620837 2.812430 3.944848 2.475317 2.628292 2.151625 2.653128 1.090739 3.398951 4.030466 2.625311 4.822125 4.554145 4.804982 4.603289 3.986176 4.879076 6.008487 2.718526 6.094683 7.039556 7.065346 3.493336 4.473098 0.000000 10.132312 2.019443 4.765385 4.484843 2.737774 5.083547 3.442533 3.772522 2.157472 3.149790 1.089018 2.969535 4.398760 3.234425 6.142745 4.265411 4.848186 5.435552 4.460391 6.203044 7.383872 3.335627 7.478993 8.489813 8.520706 5.091162 5.022645 1.770609 0.000000 9.528892 2.592241 5.636767 6.496410 4.863988 4.648406 4.586554 3.702338 2.139362 3.379260 2.697306 1.083882 3.863020 3.162125 5.631204 2.150643 3.395633 4.805717 3.976261 5.582779 6.929931 5.198296 6.846224 7.982151 7.936931 6.117015 7.391447 3.720363 2.984016 0.000000 7.602573 5.722144 2.556467 4.332321 4.217600 5.909475 2.628628 5.017763 3.401608 2.141513 4.677950 3.861694 1.082534 5.792319 5.835040 3.399382 2.158375 7.037605 7.018417 4.743411 7.102959 3.611397 5.229617 7.439983 6.611347 3.816396 5.580515 4.699311 5.243753 4.945257 0.000000 9.258150 4.862955 6.005151 7.390830 6.005562 5.772801 5.293165 5.077449 3.405526 3.864054 4.665862 2.147534 3.393573 5.052770 6.282676 1.083997 2.155018 6.165918 5.771910 5.780675 7.573291 6.141872 6.723149 8.310931 7.930217 6.782430 8.437827 5.499291 5.055764 2.477091 4.300097 0.000000 8.286395 6.060265 4.832659 6.554494 5.769564 6.309478 4.577350 5.605514 3.891182 3.393780 5.399901 3.395925 2.145689 6.105960 6.354395 2.156869 1.083945 7.147300 7.069917 5.367435 7.630811 5.550623 5.922749 8.028901 7.266929 5.868304 7.719089 5.866685 5.917600 4.295137 2.488371 2.488549 0.000000 6.767426 4.544804 7.247109 8.731445 8.368857 2.137119 7.049054 3.270650 5.910143 6.597385 5.610238 5.931746 7.196794 3.267480 2.817123 6.590423 7.186471 1.077564 2.234555 4.091649 2.895806 8.024557 5.091982 4.188928 5.121141 6.532076 9.841345 5.666577 6.500482 5.709387 7.894192 6.897768 7.888905 0.000000 9.070797 2.849486 7.374619 8.227325 7.256554 3.258531 6.668387 3.311270 4.964885 6.100808 4.268441 4.889675 6.972222 2.244913 4.607627 5.935279 6.896271 2.209529 1.076561 5.593305 5.249867 7.309171 6.897649 6.621953 7.328981 6.951034 9.088204 4.652677 4.808992 4.274906 7.891935 6.212538 7.783746 2.748344 0.000000 4.882602 4.559406 3.462193 5.755221 5.869673 2.640098 3.783933 2.532536 3.705274 3.372199 4.383553 4.088824 3.437486 3.741514 2.147338 4.148794 3.830673 3.897485 4.477148 1.082013 3.397032 5.132227 2.153402 3.875897 3.391338 3.243656 7.154500 4.242006 5.439483 4.757898 3.745526 4.869079 4.380728 4.526427 5.516771 0.000000 4.872098 5.942518 6.901196 8.591515 8.859834 2.674090 7.157024 3.954651 6.817932 7.057180 6.614015 7.162511 7.566505 4.623038 2.156207 7.666940 7.849344 2.832155 4.144815 3.404004 1.083073 8.207441 3.873409 2.144832 3.384054 5.873356 9.776018 6.305600 7.621611 7.265920 7.973633 8.154152 8.458834 2.422733 4.906995 4.292402 0.000000 2.865437 7.022256 4.524925 7.027311 7.713826 4.574509 5.441952 4.865254 6.011267 5.320334 6.765281 6.371188 4.970488 6.131738 3.396902 6.090860 5.386166 5.781509 6.678442 2.149507 3.873141 6.758565 1.082395 3.400128 2.149990 4.194720 8.454289 6.468213 7.797418 7.122391 4.759949 6.691921 5.511483 6.079261 7.720933 2.487801 4.955739 0.000000 2.863315 7.985285 7.508148 9.513437 10.187037 4.587543 8.167697 5.733681 8.296464 8.171024 8.385371 8.657721 8.372424 6.699811 3.398872 8.853074 8.703195 5.109592 6.447505 3.876177 2.152471 9.326377 3.400235 1.082237 2.149089 6.471995 10.788437 7.983420 9.451165 8.977621 8.499032 9.335343 9.081786 4.705774 7.282075 4.958110 2.475415 4.289985 0.000000 7.014409 5.330558 2.084672 2.636209 4.158446 5.005235 2.671814 4.250307 4.625932 3.891304 4.468432 5.923882 4.730493 5.163895 4.939705 6.510626 5.997262 6.182419 6.304727 4.540105 5.773943 3.059570 5.073096 6.215818 5.891982 1.093206 3.796920 3.502455 5.120384 6.640190 4.623840 7.563724 6.763943 7.011062 7.239130 4.232293 6.340338 5.199487 7.052648 0.000000 5.937688 4.315126 2.089265 3.776755 4.502317 3.358772 2.530079 2.702500 3.676828 3.134303 3.734456 4.771972 3.892685 3.838498 3.254494 5.305656 4.926301 4.631081 4.904836 2.836781 4.274038 3.548814 3.626253 4.845514 4.562554 1.091351 5.099205 2.998091 4.663256 5.455470 4.024872 6.284713 5.707399 5.446921 5.922069 2.510894 4.928225 3.924946 5.797871 1.797161 0.000000 5.480051 6.062469 2.021002 3.868735 5.277768 4.875355 3.229963 4.425600 5.037396 4.088014 5.317034 6.106663 4.446586 5.615071 4.344800 6.359398 5.620047 6.208073 6.638334 3.562918 5.100956 4.112921 3.694112 5.206286 4.564597 1.090377 5.186112 4.554003 6.149233 6.937665 4.117943 7.342895 6.174412 6.899774 7.676071 3.378046 5.898612 3.615525 6.066484 1.788614 1.792650 0.000000 10.704176 7.318146 4.384899 2.019052 3.718867 8.436891 4.274870 7.346796 6.340599 5.599576 6.061046 7.665024 6.412953 7.810632 8.667609 8.280768 7.730889 9.435862 9.120464 8.215991 9.610971 3.224468 8.780108 10.111162 9.716931 4.664944 1.087924 5.277736 6.009957 8.355941 6.177614 9.341049 8.457455 10.398001 9.835035 7.640978 10.101773 8.686707 10.943799 3.896988 5.448998 5.237725 0.000000 11.035231 6.057284 4.544261 2.090023 2.660514 7.768579 3.910266 6.570263 5.419448 5.045542 4.851707 6.722850 6.116617 6.756371 8.281020 7.560322 7.300841 8.583300 8.047745 8.028057 9.303985 2.649572 8.846527 10.031358 9.812207 4.808573 1.091326 4.161206 4.589887 7.241745 6.187952 8.583157 8.171094 9.594299 8.630021 7.396486 9.674401 8.908012 10.897850 4.073419 5.282937 5.663294 1.792677 0.000000 11.325088 6.900400 4.465340 2.089642 2.654719 8.562057 3.932978 7.321860 5.638906 4.972527 5.522297 6.824507 5.715295 7.621293 8.945715 7.384905 6.901256 9.494310 9.002352 8.431203 10.064611 2.643184 9.131210 10.669301 10.231722 5.180472 1.090907 5.018447 5.259595 7.501353 5.587000 8.385997 7.614262 10.524763 9.641830 7.670175 10.586614 8.985974 11.597176 4.680672 5.835364 5.901675 1.791300 1.778566 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6474,-2.3145,.5551;-1.6882,2.7911,-.9188;-1.3184,-2.2763,.1113;-3.4551,-2.573,-1.2639;-4.3991,-.68,-.4394;1.599,1.8082,-.8486;-2.2408,-1.2224,.0747;.2715,1.514,-.7196;-2.1946,1.1168,.8069;-2.0756,-.2444,1.1038;-2.441,1.5987,-.6035;-2.0398,2.0386,1.8451;-1.7622,-.6714,2.3961;-.3501,2.6565,-.962;2.5651,.8302,-.5235;-1.7319,1.6221,3.1353;-1.5808,.262,3.4095;1.7924,3.1223,-1.1657;.5532,3.7104,-1.2559;2.2599,-.1489,.4268;3.8157,.8365,-1.1449;-3.4633,-1.4467,-.5271;3.2031,-1.1163,.7524;4.7671,-.1207,-.8059;4.4524,-1.0936,.1378;-.3982,-2.161,-.9914;-4.6808,-2.8397,-1.9704;-2.1901,.8192,-1.324;-3.4829,1.8817,-.7455;-2.1247,3.0951,1.6183;-1.6556,-1.7318,2.5862;-1.6027,2.3546,3.9238;-1.3354,-.071,4.4114;2.7811,3.5384,-1.2686;.3166,4.7356,-1.4839;1.2891,-.1413,.9046;4.0432,1.5715,-1.9072;2.9736,-1.8768,1.4876;5.7374,-.1228,-1.2852;-.9115,-2.3846,-1.9304;.0396,-1.1617,-1.0195;.3709,-2.9097,-.7995;-4.5074,-3.7748,-2.4986;-4.9012,-2.0347,-2.6735;-5.5118,-2.9422,-1.2711; 0.2377315 0.1150395 0.0982590 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= 1223 RedAO= T EigKep= 1.05D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 8.93D-07 NBFU= 1218 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= 1365 1365 1365 1365 1365 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.53231511046 -1660.61845272961 -0.086137619145 -1660.61833319663 0.000119532972 -1660.61890586025 -0.000572663617 -1660.61898169117 -0.000075830922 -1660.61899127100 -0.000009579824 -1660.61899241949 -0.000001148493 -1660.61899253215 -0.000000112665 -1660.61899254943 -0.000000017278 -1660.61899255096 -0.000000001533 -1660.61899255108 -0.000000000120 -1660.61899255103 0.000000000058 -1660.61899255 12 1.654227180300e+03 -9.162107584977e+03 3.213245364987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771002521 LenY= 3769082911 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. PT60480.600S 2022-05-11T18:10:06.000 -101.55888 -19.17761 -19.17458 -19.16361 -19.10543 -14.40640 -14.39882 -14.33306 -10.32623 -10.25804 -10.24675 -10.24051 -10.22976 -10.22873 -10.22284 -10.22211 -10.21420 -10.20223 -10.20170 -10.19983 -10.19566 -10.19069 -10.18075 -10.17990 -10.17875 -10.17775 -10.17740 -9.47356 -7.23743 -7.22879 -7.22846 -1.13158 -1.08958 -1.08778 -1.05352 -1.02593 -0.90788 -0.90525 -0.87287 -0.85351 -0.82721 -0.80352 -0.78077 -0.77606 -0.76434 -0.73736 -0.72610 -0.70068 -0.69172 -0.65134 -0.63814 -0.63196 -0.61581 -0.60408 -0.57921 -0.56949 -0.56609 -0.55496 -0.53870 -0.52396 -0.51002 -0.50119 -0.49600 -0.49266 -0.47994 -0.47609 -0.47234 -0.46776 -0.46174 -0.45700 -0.45218 -0.44784 -0.44522 -0.44332 -0.43555 -0.43365 -0.41712 -0.41312 -0.41075 -0.39772 -0.39129 -0.38544 -0.38292 -0.37467 -0.37193 -0.36423 -0.35706 -0.34776 -0.33868 -0.32405 -0.31850 -0.31550 -0.30829 -0.29517 -0.28362 -0.27886 -0.27708 -0.26712 -0.25539 -0.24131 -0.22591 -0.04692 -0.04081 -0.02718 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0.74295 0.74986 0.75135 0.75342 0.75759 0.76010 0.76391 0.76676 0.77028 0.78033 0.78408 0.78641 0.79252 0.79344 0.79698 0.79968 0.80517 0.80607 0.80821 0.81838 0.82146 0.82652 0.83114 0.83655 0.83848 0.84091 0.84745 0.85813 0.86018 0.86260 0.86645 0.86752 0.87214 0.88494 0.88596 0.89339 0.89798 0.90100 0.90551 0.90742 0.91427 0.91875 0.92529 0.92839 0.93173 0.93853 0.94563 0.94974 0.95383 0.96069 0.97049 0.97310 0.97591 0.98266 0.99118 0.99552 0.99736 1.00426 1.00774 1.01524 1.02142 1.02800 1.02908 1.03528 1.04064 1.04674 1.05099 1.05585 1.05876 1.06511 1.07226 1.07709 1.07979 1.08506 1.08648 1.08937 1.09398 1.09639 1.09883 1.10304 1.10851 1.11094 1.11586 1.12128 1.12272 1.12601 1.12941 1.13167 1.13884 1.14195 1.14639 1.15067 1.15738 1.15845 1.16054 1.16141 1.16624 1.17009 1.17235 1.17566 1.18305 1.18507 1.19169 1.19400 1.20106 1.20271 1.20544 1.21349 1.21434 1.21566 1.21870 1.22419 1.22803 1.22990 1.23547 1.23943 1.24261 1.24670 1.24782 1.25178 1.25468 1.25886 1.26192 1.26544 1.27336 1.27413 1.27824 1.28252 1.28455 1.28690 1.29180 1.29817 1.30151 1.30578 1.30664 1.30986 1.31239 1.31542 1.32331 1.32483 1.32904 1.33418 1.33822 1.34162 1.34613 1.34871 1.35637 1.35720 1.36649 1.36720 1.37036 1.37648 1.38031 1.38474 1.38909 1.39586 1.39883 1.40065 1.40577 1.41010 1.41339 1.41693 1.42170 1.42911 1.43296 1.43430 1.43664 1.44054 1.44366 1.44960 1.45269 1.45954 1.46212 1.46411 1.46878 1.47034 1.47961 1.48500 1.49215 1.49734 1.50561 1.50792 1.51652 1.51928 1.52671 1.53549 1.53726 1.54177 1.55164 1.55718 1.56265 1.56632 1.57110 1.57544 1.57899 1.58836 1.59127 1.59528 1.60244 1.61017 1.61458 1.62281 1.62753 1.63176 1.63422 1.64427 1.65650 1.66250 1.66478 1.66682 1.67494 1.68383 1.68959 1.70055 1.70913 1.71456 1.72066 1.73065 1.73742 1.74575 1.75488 1.75841 1.77021 1.77923 1.78780 1.79392 1.80229 1.81393 1.81785 1.82593 1.82695 1.84651 1.85496 1.85914 1.86777 1.87183 1.88525 1.89256 1.90113 1.90383 1.91797 1.92345 1.93144 1.93833 1.94081 1.94722 1.96220 1.96661 1.97015 1.97338 1.98763 1.98831 1.99304 2.01051 2.01206 2.01596 2.02038 2.02517 2.03559 2.04095 2.04360 2.05390 2.05561 2.05844 2.07470 2.07500 2.08026 2.08777 2.09376 2.10203 2.10568 2.11583 2.12230 2.12743 2.12978 2.14071 2.14760 2.15575 2.15856 2.16599 2.17632 2.18611 2.19403 2.19884 2.20917 2.21436 2.22175 2.23001 2.23186 2.24804 2.25786 2.27018 2.27922 2.28418 2.28982 2.29608 2.31818 2.33250 2.33820 2.33910 2.34386 2.36685 2.37155 2.38585 2.39310 2.40203 2.40748 2.41921 2.42846 2.44353 2.44640 2.45934 2.47296 2.48397 2.49529 2.50962 2.52022 2.52771 2.54271 2.54985 2.55219 2.56657 2.57227 2.58678 2.59030 2.61085 2.62182 2.63228 2.63888 2.64685 2.65359 2.65971 2.67303 2.68751 2.69975 2.70396 2.71334 2.73137 2.73815 2.74484 2.75626 2.76753 2.77389 2.77600 2.78763 2.79282 2.80697 2.80821 2.81539 2.81632 2.81956 2.83511 2.83802 2.84562 2.85110 2.85386 2.85990 2.86343 2.86767 2.87221 2.87620 2.87979 2.88494 2.89088 2.89690 2.90194 2.90839 2.91588 2.91777 2.92045 2.92651 2.93269 2.94542 2.95059 2.95193 2.95904 2.96017 2.96650 2.96876 2.98172 2.98673 2.99567 3.00361 3.00800 3.01841 3.01985 3.03075 3.04507 3.04730 3.05095 3.05470 3.06051 3.07236 3.07764 3.08534 3.08824 3.10067 3.10271 3.10887 3.11560 3.11865 3.13205 3.13689 3.15253 3.16119 3.16754 3.16886 3.17597 3.18394 3.18898 3.20119 3.20486 3.21988 3.22277 3.23221 3.23474 3.24305 3.25222 3.25537 3.25889 3.26112 3.27180 3.27741 3.28485 3.28881 3.29743 3.30463 3.31220 3.31263 3.31910 3.32477 3.33739 3.34097 3.34670 3.34864 3.35094 3.35912 3.36656 3.37308 3.37949 3.38859 3.39461 3.40246 3.41317 3.41826 3.42289 3.43939 3.44996 3.45520 3.46613 3.46788 3.47481 3.48759 3.49378 3.50243 3.51324 3.51836 3.52053 3.52491 3.53769 3.54051 3.55402 3.56099 3.56728 3.57174 3.58147 3.58952 3.59813 3.59854 3.60800 3.61424 3.61883 3.62432 3.63273 3.63651 3.64063 3.65027 3.66538 3.66958 3.67641 3.67812 3.68483 3.69383 3.70283 3.70790 3.71294 3.72150 3.73224 3.74408 3.75082 3.75192 3.76055 3.76778 3.77185 3.78292 3.79224 3.79647 3.80588 3.81119 3.81787 3.83305 3.84205 3.85920 3.86622 3.87238 3.87956 3.88811 3.90647 3.91009 3.92061 3.93491 3.93686 3.94522 3.96131 3.97351 3.98044 3.99542 4.00497 4.01225 4.05396 4.05684 4.07473 4.08311 4.10178 4.11013 4.12386 4.14262 4.15443 4.16112 4.16840 4.18298 4.19578 4.20228 4.20888 4.21013 4.21903 4.22286 4.24028 4.24675 4.25052 4.26127 4.26544 4.27359 4.27660 4.27771 4.28713 4.29616 4.30552 4.30729 4.31522 4.32008 4.32189 4.32891 4.35044 4.35554 4.35841 4.36638 4.37372 4.37796 4.38586 4.38708 4.39524 4.40208 4.40637 4.41940 4.42689 4.42984 4.43462 4.44394 4.44712 4.45856 4.46506 4.46853 4.47968 4.48196 4.48791 4.49262 4.50672 4.51501 4.51901 4.52827 4.54173 4.54718 4.55719 4.55993 4.56250 4.57729 4.58604 4.59128 4.59535 4.60119 4.61274 4.62867 4.64511 4.65870 4.66633 4.68439 4.68897 4.70501 4.72431 4.73318 4.75165 4.76079 4.78150 4.80262 4.82570 4.83459 4.84285 4.85340 4.89305 4.90072 4.91380 4.93096 4.94609 4.96185 4.96401 5.00420 5.01611 5.04417 5.08038 5.08613 5.09364 5.11655 5.12705 5.15173 5.15603 5.15887 5.17616 5.18990 5.20172 5.20973 5.21456 5.22343 5.22812 5.26923 5.31429 5.31869 5.33708 5.35284 5.38491 5.39855 5.40697 5.42420 5.42858 5.44826 5.46056 5.47176 5.48420 5.49129 5.50545 5.53518 5.54749 5.55679 5.56280 5.60109 5.61985 5.64497 5.64970 5.68699 5.70817 5.71721 5.73920 5.76501 5.78712 5.83183 5.83444 5.84697 5.85571 5.87004 5.87617 5.88838 5.90582 5.91886 5.92866 5.96010 5.97039 5.97361 5.98959 5.99454 6.02318 6.05911 6.06508 6.08963 6.14199 6.17436 6.18558 6.21816 6.23875 6.29090 6.33829 6.39555 6.44169 6.44536 6.45433 6.51879 6.61327 6.61741 6.62854 6.69320 6.74536 6.94435 6.95522 7.01736 7.08532 7.11051 7.11176 7.13560 7.14116 7.14624 7.16110 7.16548 7.17142 7.19590 7.20025 7.22542 7.25439 7.25702 7.27661 7.29243 7.29774 7.31078 7.32347 7.32780 7.33205 7.35338 7.35497 7.36737 7.37229 7.37390 7.39453 7.40114 7.40304 7.42101 7.42617 7.43355 7.44099 7.45004 7.45873 7.47146 7.47538 7.50243 7.52819 7.52916 7.54882 7.56733 7.57207 7.59677 7.61434 7.61959 7.62564 7.64360 7.67159 7.67546 7.68972 7.73873 7.76391 7.77118 7.84193 7.84939 7.87927 7.88171 7.88976 7.91742 7.93677 7.93938 7.94869 7.97097 7.97689 7.98530 7.99168 8.00034 8.01758 8.03297 8.03668 8.06967 8.08604 8.11249 8.18238 8.19080 8.22093 8.25521 8.25896 8.27309 8.29417 8.30577 8.33833 8.34869 8.37932 8.40504 8.44778 8.44916 8.49717 8.51094 8.54609 8.61907 8.69107 8.78114 9.36901 9.39763 10.03129 10.23760 10.54620 10.54970 10.59229 10.62709 10.65853 10.78158 10.83275 10.87146 11.00887 11.07402 11.21302 11.36083 11.48188 12.23758 14.42191 14.44859 14.45783 14.46667 14.47561 14.48493 14.50049 14.52293 14.53916 14.56373 14.59296 14.71379 14.81705 14.85242 14.98982 15.05871 15.07363 15.11555 15.13728 15.22521 23.94666 24.09874 24.30284 24.30397 24.44673 24.56018 24.94574 24.96655 24.98162 25.00391 25.22845 25.27475 25.35727 25.38714 25.40285 25.42280 25.51658 25.78842 25.80517 26.04776 27.11593 28.10981 36.09438 36.15853 36.27683 50.22787 50.28336 50.31751 50.52925 216.03861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256748 -0.693205 -0.325422 -0.492370 -0.690791 -0.583760 -0.513927 -0.387870 -0.089999 0.088777 0.016382 -0.007609 0.042512 0.754805 0.237362 -0.336961 -0.182252 0.215848 -0.430878 -0.185659 -0.051151 1.259449 -0.394898 -0.667869 0.969475 -0.244610 -0.042642 0.160861 0.162477 0.132030 0.147087 0.133231 0.132260 0.176391 0.170166 0.305914 0.139825 0.148456 0.148744 0.154694 0.279410 0.142838 0.146362 0.159122 0.154143 -0.00000 1.5543 0.4949 -1.4004 2.1498 -170.2575 -155.6464 -154.6716 14.9753 -0.6474 2.5046 -10.0657 4.5454 5.5202 14.9753 -0.6474 2.5046 -20.5703 -3.4995 3.7371 -26.0506 -2.7258 -75.1429 -24.0826 -19.4617 -18.6773 -34.3398 -9563.4933 -3632.9166 -1953.9118 421.9710 55.2668 144.0570 13.9047 81.5038 49.1734 -2054.4458 -1823.2925 -914.8119 50.2539 36.7054 63.7609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-05-11T00:00:00.000 0 Single Point pyraclostrobin CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6189926 RMSD=6.635e-09 Dipole=-0.4963474,-0.6839142,0.036108 Quadrupole=-5.4221562,3.9538454,1.4683108,0.2830896,-12.0859487,-0.2229361 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.411957648 -0.1856703199 -2.7838658595 0 1.6640801911 -1.1086526461 2.795470701 0 1.470625963 0.7177808925 -2.052578832 0 3.8628356222 -0.1458423819 -2.3282636635 0 4.4694204068 0.4936982981 -0.2360335976 0 -1.4822308296 -1.4973458717 1.4814949673 0 2.2984780335 0.6718503561 -0.9231304051 0 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