Gaussian 16 GINC-GARGANTILLA APULGAR Optimization bupirimate CONF5 gas EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 614 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C13H24N4O3S)] C1[X(C13H24N4O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 292.2290999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6106,-1.3234,.184;-.5024,-.7813,-.9132;-1.3849,-.63,1.4224;-1.5039,-2.7502,.0711;1.8718,2.4131,-.2278;-.2743,1.4507,-.4839;-3.0528,-.8719,-.4381;-.0084,3.7004,-.077;2.2744,-1.3036,-.7478;2.3558,-2.0379,.5927;1.6746,.0653,-.6221;2.9441,-3.4358,.4611;2.4282,1.227,-.4057;.3068,.288,-.6463;3.027,-4.1644,1.7941;.5406,2.4796,-.2627;3.9244,1.1777,-.3543;-1.4134,3.912,.1727;-3.4419,.525,-.3283;-3.4698,-1.5192,-1.6723;-1.8592,3.4908,1.5672;3.2754,-1.2313,-1.1801;1.692,-1.9047,-1.4488;1.3579,-2.1051,1.0341;2.9545,-1.4501,1.2966;2.3336,-4.0173,-.2356;3.9408,-3.3732,.0126;2.0393,-4.2701,2.2448;3.446,-5.1643,1.6795;3.655,-3.623,2.5036;4.3403,.8769,-1.3177;4.2748,.4553,.3839;4.3205,2.157,-.1001;.6442,4.4139,.1976;-1.6139,4.9728,.016;-1.9862,3.375,-.5835;-4.5261,.572,-.4239;-2.9852,1.1459,-1.102;-3.17,.9239,.6432;-4.5481,-1.3976,-1.7646;-2.9941,-1.0801,-2.5538;-3.2554,-2.583,-1.6415;-1.6554,2.4342,1.7397;-2.9301,3.656,1.6945;-1.3416,4.0637,2.3372; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013559/Gau-18584.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013559/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/gas #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 bupirimate CONF5 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6509 1.4372 1.4352 1.6342 1.3673 1.3221 1.3334 1.31 1.331 1.4542 1.4548 1.3513 1.4426 1.0052 1.5306 1.4998 1.0928 1.0918 1.5223 1.0933 1.0952 1.4015 1.386 1.5215 1.0938 1.0947 1.4979 1.0908 1.0901 1.0912 1.0916 1.0906 1.0866 1.5234 1.0909 1.0901 1.0894 1.0921 1.0848 1.0891 1.0937 1.0856 1.0898 1.091 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.9887 102.9631 104.3995 122.3934 109.4663 108.0783 121.6239 117.479 115.7937 118.2191 116.9333 114.5046 123.5015 114.5267 118.7386 112.6901 109.231 109.0587 109.8266 110.0615 105.7309 112.6695 109.5442 109.539 109.3448 109.7045 105.8076 123.6694 122.6717 113.5912 112.6491 109.1192 109.5592 109.5015 109.6815 106.1181 122.5506 116.4417 121.0061 117.1169 117.5059 125.3245 111.0429 111.5977 111.3059 107.6169 107.4922 107.5869 125.2423 116.5566 118.1929 111.0617 111.4623 110.0279 107.0074 108.4168 108.7541 113.7594 107.2667 108.6262 110.2807 110.1839 106.4224 107.5249 112.3813 110.7129 109.2373 108.1888 108.6995 107.8233 112.3616 110.8168 108.51 107.9006 109.2926 110.9972 110.623 111.236 108.1767 107.9834 107.6913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 45 -8.7767 -139.5249 107.6537 -76.2239 66.9652 39.1754 -177.6354 174.6629 -42.148 -64.3823 118.114 -0.1269 -179.6623 -1.1503 179.9166 -178.1816 -0.8955 1.6332 -179.4496 -158.3889 81.3661 -40.3958 57.5601 -62.685 175.5532 160.1368 -80.3346 42.2549 -55.3295 64.1991 -173.2114 -167.5676 13.421 -8.2064 172.7823 72.6565 -165.1067 -50.4497 -85.8917 36.3451 151.0021 179.0839 57.132 -58.5074 -58.5581 179.49 63.8506 56.5491 -65.4028 178.9578 91.4928 -85.3201 -30.5295 152.6575 -146.5369 36.6501 179.9062 -58.2575 57.5264 -58.0293 63.807 179.5909 57.5906 179.4269 -64.7892 -176.3337 3.1809 0.7391 -179.7463 -5.8207 176.9027 177.0733 -0.2033 59.6668 179.7374 -60.0505 -61.9528 58.1178 178.3299 -178.0223 -57.9516 62.2604 -115.9973 124.781 4.0499 64.4597 -54.762 -175.4931 -58.9014 -178.9976 61.3595 -179.4593 60.4445 -59.1984 63.3494 -56.7468 -176.3896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 635 A 614 A 962 635 2083.9682189742 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= 614 RedAO= T EigKep= 1.09D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 2.42D-07 NBFU= 613 Berny optimization. local minimum Step number 24 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00271 0.00294 0.00328 0.00453 0.00480 0.00498 0.00746 0.00793 0.00902 0.01111 0.01325 0.01599 0.01677 0.02155 0.02221 0.02310 0.02493 0.02621 0.02834 0.03406 0.03533 0.03607 0.04018 0.04309 0.04829 0.04893 0.05100 0.05259 0.05488 0.05539 0.05614 0.05635 0.05836 0.07310 0.07379 0.07403 0.07422 0.07826 0.07905 0.08404 0.08453 0.09385 0.09792 0.12241 0.12300 0.12676 0.12893 0.13077 0.13536 0.15121 0.15348 0.15826 0.15976 0.15988 0.15988 0.16000 0.16000 0.16001 0.16008 0.16011 0.16038 0.16088 0.16124 0.16208 0.16341 0.19171 0.19970 0.21041 0.21824 0.21916 0.21964 0.22032 0.22651 0.23240 0.23749 0.24760 0.24886 0.25133 0.25173 0.26046 0.27931 0.28173 0.29491 0.30033 0.30181 0.30717 0.31056 0.32601 0.33474 0.34241 0.34289 0.34385 0.34405 0.34500 0.34556 0.34608 0.34641 0.34662 0.34685 0.34704 0.34713 0.34741 0.34800 0.34804 0.34874 0.34881 0.34925 0.34956 0.35167 0.35263 0.35424 0.36344 0.37428 0.37772 0.39300 0.42299 0.46029 0.46860 0.47349 0.48359 0.50833 0.54683 0.57158 0.60179 0.61674 0.65530 0.90128 1.02537 -3.08953280e-10 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.19000 2.73852 2.73379 3.13235 2.62394 2.52059 2.54319 2.49349 2.53750 2.78149 2.78091 2.57810 2.75463 1.90611 2.91142 2.84786 2.06696 2.06484 2.89193 2.06815 2.07334 2.66499 2.62825 2.89323 2.07157 2.07384 2.84489 2.06762 2.06660 2.06904 2.06856 2.06567 2.05752 2.89594 2.06523 2.06300 2.06177 2.06775 2.05403 2.06162 2.07164 2.05592 2.06316 2.06795 2.06647 1.88502 1.80061 1.81980 2.13921 1.90217 1.88999 2.10883 2.04907 2.01243 2.02752 2.00990 1.99668 2.14622 1.98882 2.06979 1.96387 1.91009 1.89805 1.92221 1.90335 1.86338 1.96952 1.90646 1.90994 1.90870 1.91542 1.84994 2.17076 2.12466 1.98617 1.96668 1.90049 1.90968 1.91174 1.91512 1.85684 2.13487 2.03361 2.11469 2.03881 2.04899 2.19460 1.93435 1.94602 1.93912 1.88193 1.87887 1.88084 2.18898 2.03444 2.05968 1.93050 1.94029 1.91476 1.87038 1.89959 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-0.00015 -0.00016 -0.00007 -0.00006 -0.00007 -0.00011 -0.00010 -0.00011 -0.00004 -0.00004 -0.00000 -0.00001 0.00007 0.00007 0.00007 0.00003 0.00004 0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00012 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 3.18999 2.73852 2.73378 3.13236 2.62395 2.52059 2.54319 2.49349 2.53751 2.78149 2.78091 2.57811 2.75462 1.90611 2.91142 2.84786 2.06697 2.06484 2.89193 2.06815 2.07334 2.66499 2.62825 2.89323 2.07157 2.07384 2.84489 2.06762 2.06660 2.06904 2.06856 2.06567 2.05752 2.89594 2.06524 2.06301 2.06177 2.06775 2.05404 2.06162 2.07164 2.05592 2.06316 2.06795 2.06647 1.88501 1.80061 1.81979 2.13922 1.90216 1.89000 2.10883 2.04907 2.01243 2.02750 2.00989 1.99669 2.14623 1.98882 2.06979 1.96388 1.91009 1.89805 1.92221 1.90335 1.86338 1.96952 1.90647 1.90995 1.90870 1.91542 1.84993 2.17076 2.12467 1.98617 1.96668 1.90048 1.90968 1.91174 1.91512 1.85684 2.13487 2.03361 2.11469 2.03879 2.04901 2.19460 1.93435 1.94602 1.93912 1.88193 1.87886 1.88084 2.18898 2.03443 2.05969 1.93049 1.94029 1.91477 1.87038 1.89959 1.90738 1.98085 1.87020 1.88486 1.93108 1.92298 1.86958 1.86820 1.95053 1.91338 1.92375 1.90146 1.90576 1.87645 1.94658 1.91648 1.90938 1.89816 1.91581 1.92650 1.92948 1.93536 1.89430 1.88983 1.88711 -0.12758 -2.41564 1.89392 -1.31805 1.08482 0.69141 3.09427 3.05635 -0.82397 -1.24225 1.93955 -0.00275 -3.13798 -0.01753 3.13827 -3.10819 -0.01058 0.02379 -3.13220 -2.89142 1.28393 -0.83152 0.98338 -1.12446 3.04328 2.84071 -1.34933 0.77833 -1.02653 1.06661 -3.08891 -2.88545 0.26926 -0.16583 2.98888 1.24058 -2.90554 -0.89670 -1.46064 0.67642 2.68526 3.08516 0.95816 -1.05992 -1.05498 3.10120 1.08312 0.97455 -1.15245 3.11266 1.58161 -1.49563 -0.55461 2.65134 -2.59401 0.61194 -3.13217 -1.00743 1.01542 -1.00643 1.11831 3.14116 1.01597 3.14072 -1.11962 -3.06808 0.06687 0.01370 -3.13454 -0.10904 3.07677 3.09060 -0.00678 1.04022 3.13680 -1.04793 -1.07814 1.01845 3.11690 -3.11044 -1.01385 1.08460 -2.00424 2.20321 0.09148 1.14364 -0.93210 -3.04383 -1.01514 -3.11120 1.07915 -3.11815 1.06898 -1.02386 1.10091 -0.99516 -3.08799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001717 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.347731e-10 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 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6881 1.4492 1.4467 1.6576 1.3885 1.3338 1.3458 1.3195 1.3428 1.4719 1.4716 1.3643 1.4577 1.0087 1.5407 1.507 1.0938 1.0927 1.5303 1.0944 1.0972 1.4103 1.3908 1.531 1.0962 1.0974 1.5055 1.0941 1.0936 1.0949 1.0946 1.0931 1.0888 1.5325 1.0929 1.0917 1.091 1.0942 1.0869 1.091 1.0963 1.0879 1.0918 1.0943 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.0036 103.1671 104.2666 122.5678 108.9864 108.2882 120.8273 117.4031 115.3038 116.1682 115.1586 114.4015 122.9695 113.9507 118.5903 112.5214 109.4401 108.7501 110.1343 109.0541 106.764 112.8452 109.2322 109.4317 109.3603 109.7456 105.9938 124.3754 121.7342 113.7994 112.6824 108.8898 109.4166 109.5348 109.7284 106.389 122.3188 116.5172 121.163 116.815 117.3985 125.7414 110.83 111.4988 111.1034 107.8265 107.6511 107.7644 125.419 116.565 118.0112 110.6093 111.1706 109.7079 107.1647 108.8383 109.2846 113.4944 107.1545 107.9946 110.6426 110.1786 107.119 107.0401 111.7569 109.6293 110.2225 108.9456 109.1912 107.5127 111.5311 109.8066 109.3987 108.7568 109.768 110.3809 110.5509 110.8878 108.5353 108.2793 108.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 -7.3092 -138.405 108.5153 -75.515 62.1604 39.6196 177.2949 175.1203 -47.2043 -71.1557 111.1474 -0.1578 -179.793 -1.0063 179.8082 -178.0893 -0.6087 1.3662 -179.4589 -165.6562 73.5739 -47.632 56.3518 -64.418 174.3761 162.7651 -77.3075 44.5993 -58.8094 61.118 -176.9752 -165.322 15.4297 -9.5009 171.2508 71.0763 -166.479 -51.3808 -83.6907 38.754 153.8522 176.7693 54.9013 -60.7261 -60.4437 177.6883 62.0608 55.8401 -66.0278 178.3447 90.6259 -85.6862 -31.7704 151.9175 -148.6193 35.0686 -179.4582 -57.7192 58.1816 -57.6625 64.0765 179.9772 58.2131 179.9521 -64.1471 -175.7865 3.832 0.7859 -179.5957 -6.2469 176.2857 177.0793 -0.3881 59.6003 179.7258 -60.0419 -61.7728 58.3528 178.5851 -178.2151 -58.0895 62.1428 -114.836 126.2328 5.2401 65.5244 -53.4069 -174.3995 -58.1651 -178.2608 61.829 -178.6583 61.246 -58.6642 63.0754 -57.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0512911737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 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7.248769 7.678281 6.444098 1.775778 1.779462 0.000000 6.256836 5.473368 5.686122 7.575967 2.398621 3.193167 6.575532 1.008668 6.051643 6.704704 4.565788 8.218552 3.725510 4.243916 9.071692 1.998977 4.672907 2.132951 5.711942 7.455851 2.999204 6.433737 6.625380 6.575333 6.444045 8.617174 8.532468 9.014182 10.123853 8.933643 5.357964 5.414135 4.351871 0.000000 6.430555 5.974604 5.968389 7.858269 4.367178 3.821395 6.151006 2.063727 7.460728 8.095126 5.978340 9.592827 5.571051 5.135600 10.403772 3.329789 6.777924 1.092875 4.904837 6.957615 2.173406 8.051047 7.781594 7.708097 8.038885 9.805930 10.084225 10.141594 11.454378 10.413145 7.397256 7.484806 6.620529 2.356328 0.000000 4.908535 4.449766 4.713582 6.306362 4.017553 2.579427 4.507765 2.073611 6.349933 7.040463 4.957838 8.465514 4.944411 3.860512 9.340802 2.709772 6.351583 1.091695 3.328565 5.221254 2.166666 7.057509 6.483673 6.577881 7.196299 8.526944 9.028510 9.031372 10.346451 9.510425 6.879240 7.011635 6.480667 2.949752 1.757431 0.000000 3.559762 4.263813 3.876847 4.575105 6.668770 4.339444 2.073177 5.530424 7.018245 7.312518 6.210713 8.360449 6.984892 4.838375 8.967196 5.424076 8.473718 4.617730 1.091044 2.663251 4.356451 8.022200 6.713669 6.464936 7.847598 8.067332 9.226705 8.315175 9.806689 9.450988 8.946950 8.796582 8.990398 6.485853 5.332518 3.841965 0.000000 3.032346 3.054042 3.357746 4.300871 5.003233 2.662409 2.134888 3.971811 5.700417 6.242090 4.703326 7.439203 5.365936 3.315457 8.254606 3.755102 6.868851 3.331917 1.094206 2.798219 3.498851 6.622224 5.492665 5.566207 6.720848 7.241809 8.177496 7.785010 9.156684 8.668652 7.300815 7.309184 7.357049 4.969330 4.177838 2.475129 1.792483 0.000000 2.793456 3.604008 2.490295 4.091890 5.461073 3.325919 2.103057 4.492002 6.031252 6.136164 5.137481 7.320165 5.791603 3.861509 7.823914 4.297454 7.238216 3.741307 1.086948 3.398961 3.124196 7.053610 5.971292 5.256380 6.499096 7.233030 8.195256 7.183667 8.756729 8.156500 7.863780 7.465531 7.701284 5.375997 4.641323 3.304406 1.772538 1.777827 0.000000 3.547941 4.153258 4.600422 3.850114 7.637287 5.279254 2.078944 7.041413 6.874641 7.257615 6.493092 7.956182 7.589991 5.251148 8.660133 6.573929 8.988903 6.459096 2.689424 1.090965 6.457489 7.834652 6.224035 6.493758 8.065540 7.366520 8.795111 8.047791 9.303440 9.382534 9.228791 9.256482 9.718199 8.046094 7.243949 5.548948 2.414218 3.134824 3.645417 0.000000 3.044299 2.893923 4.273904 3.473705 6.347689 4.117580 2.133432 6.036855 5.535641 6.214795 5.123591 6.984579 6.216828 3.953689 7.942144 5.402400 7.573217 5.763184 2.770663 1.096264 6.087047 6.399628 4.846592 5.648213 7.041562 6.417438 7.684095 7.527243 8.618005 8.642149 7.692858 7.936856 8.327394 7.029929 6.591489 4.834643 3.059274 2.649278 3.773853 1.785068 0.000000 2.754691 3.313588 4.107082 2.482252 7.283982 5.117996 2.105755 7.240021 5.685820 5.994278 5.655210 6.470505 6.932807 4.648419 7.197388 6.458664 8.190788 6.987671 3.402789 1.087944 6.993161 6.621494 4.908455 5.301529 6.921618 5.769807 7.296034 6.645235 7.746890 8.016362 8.346275 8.328550 9.051976 8.212174 7.911919 6.178110 3.639914 3.786931 4.196891 1.771195 1.786665 0.000000 4.140526 4.328729 3.238172 5.553832 4.006760 2.778870 4.201549 2.758677 5.922865 6.051938 4.685318 7.489051 4.734064 3.739847 8.001730 2.947591 6.058636 2.169283 3.220987 5.467210 1.091776 6.772280 6.269215 5.387450 6.021913 7.729751 8.199978 7.547066 9.058250 8.029430 6.876313 6.362583 6.216769 3.382390 3.076812 2.527529 3.950739 3.090855 2.425845 5.892735 5.525040 6.234233 0.000000 5.454903 5.698882 4.725330 6.872790 5.324273 4.081173 5.021411 3.437173 7.572174 7.795453 6.274870 9.220209 6.248469 5.222217 9.736166 4.159323 7.576707 2.173330 3.688471 6.134640 1.094313 8.405207 7.833393 7.110866 7.792392 9.397026 9.938753 9.231170 10.780837 9.783995 8.352655 7.989973 7.617728 3.959200 2.527129 2.493107 3.978927 3.537281 3.017213 6.276204 6.177901 7.057976 1.774567 0.000000 5.890124 5.920307 4.916182 7.294747 4.421910 3.999629 5.936004 2.794409 7.158216 7.309659 5.812040 8.799480 5.450612 5.091755 9.274935 3.579695 6.574221 2.176979 4.826527 7.148139 1.093528 7.863563 7.654684 6.772710 7.070361 9.172500 9.410033 8.894491 10.359455 9.138857 7.462065 6.951951 6.433911 2.929138 2.515578 3.077277 5.392236 4.568411 4.056419 7.504291 7.120880 7.965186 1.771075 1.771384 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1227,-2.0456,.2107;.1769,-.8629,-.9925;-.119,-1.385,1.4776;1.3113,-2.8299,-.0444;-.808,3.0236,-.2564;-1.4159,.7231,-.4733;-1.2005,-2.9647,-.1794;-2.9955,2.3502,.0194;2.3228,.9754,-.9369;3.0109,.5896,.3865;.887,1.3894,-.7417;4.4447,.0929,.1879;.4654,2.7142,-.505;-.1449,.4574,-.7075;5.1203,-.302,1.5038;-1.6988,2.015,-.2406;1.4455,3.8568,-.5131;-4.0123,1.3686,.3765;-2.5139,-2.3715,.1198;-1.1248,-3.6502,-1.4793;-3.8296,.783,1.7808;2.8848,1.781,-1.418;2.3581,.1185,-1.614;2.4234,-.1877,.885;3.008,1.4522,1.0644;4.4312,-.7684,-.4901;5.0345,.8715,-.3123;4.5633,-1.1006,2.0028;6.1411,-.6581,1.3392;5.17,.5481,2.192;1.8674,3.9954,-1.5137;2.2808,3.6653,.1655;.942,4.7746,-.2137;-3.1191,3.3047,.3209;-4.9828,1.8633,.2886;-3.9889,.572,-.3697;-3.2498,-3.1743,.054;-2.7656,-1.5693,-.5806;-2.5136,-1.9751,1.1319;-1.8788,-4.4387,-1.479;-1.3191,-2.9611,-2.3095;-.1437,-4.1045,-1.6;-2.8495,.3107,1.8713;-4.5982,.0317,1.9867;-3.9054,1.5645,2.542; 0.3114468 0.2533248 0.1598601 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= 632 632 632 632 632 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= 614 RedAO= T EigKep= 1.21D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 2.93D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 -1.16076894e+00 4.01582517e-01 -6.96860292e-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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002942917 -0.001747896 0.001029451 0.002028921 -0.007236756 -0.011054202 0.001285671 0.007205850 0.012206223 0.000623730 -0.014805697 -0.000733364 0.007204979 0.009157755 0.002030226 -0.012287336 0.000696333 -0.000741560 -0.006315119 -0.000921532 0.002437057 0.000511877 0.007648147 -0.000560003 0.001145142 -0.001258533 -0.003665170 -0.000869520 0.000324968 0.002222541 0.000504793 -0.002582628 -0.001491836 0.000689524 -0.001384041 -0.001565325 0.006670097 -0.003733418 -0.000203628 0.008178151 0.002715891 -0.000309982 0.000296032 -0.002164474 0.002410861 -0.000362607 0.000915407 -0.000379047 0.004761341 0.000623725 0.000468883 -0.006603216 0.003054132 -0.001433461 -0.003131643 0.008409906 0.001661112 -0.003522816 -0.004695689 -0.006784830 -0.001674120 -0.001795447 0.003582893 0.000920195 0.000159766 0.000038478 -0.002309269 0.000067739 0.000066833 -0.001622612 0.000116199 -0.000031870 0.000932252 0.000836488 0.000700121 -0.001177673 -0.000717054 -0.001242849 0.001733449 0.000445780 -0.000751976 -0.002213442 -0.000092200 0.000871343 0.000958050 -0.002235995 -0.000257825 0.001429865 0.001409896 0.001456904 0.000411845 -0.000782753 -0.001889564 0.000206507 -0.001553786 0.001128260 -0.000112389 0.001714011 0.000427263 0.002150180 0.001643292 0.000657782 -0.000171713 0.001845046 -0.000088686 -0.000238903 -0.001472147 -0.000881307 -0.001876272 -0.000320345 -0.000190609 0.002012201 0.000201389 -0.001493137 0.001448854 -0.000543304 0.001427370 -0.001859801 0.000508880 0.000204985 0.001930106 0.001619917 -0.001032260 0.001390594 -0.001348106 0.001095559 0.000740418 -0.001685534 -0.000454083 -0.002384768 0.000391624 -0.000009099 0.001511362 0.001365196 0.001121528 0.014805697 0.003399463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1353.00760256784 -1353.00774505490 -0.000142487058 -1353.00774194979 0.000003105113 -1353.00774724665 -0.000005296858 -1353.00774736328 -0.000000116628 -1353.00774739268 -0.000000029408 -1353.00774739425 -0.000000001563 -1353.00774739454 -0.000000000294 -1353.00774739486 -0.000000000320 -1353.00774739440 0.000000000460 -1353.00774739465 -0.000000000247 -1353.00774739 11 1.348494964044e+03 -7.323888474462e+03 2.546373918709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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) PT75901.700S 2022-07-19T15:37:37.000 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.549646 -0.073293 -0.139295 -0.160434 -0.085703 -0.106257 -0.310923 -0.244078 -1.656307 0.083632 1.547627 -0.356939 -0.181361 -0.278955 -0.595093 0.053373 -0.527382 -0.139032 -0.388437 -0.359823 -0.397770 0.139688 0.178212 0.170636 0.122825 0.144719 0.130815 0.140609 0.135931 0.129911 0.166743 0.158966 0.163371 0.275660 0.140950 0.135826 0.146871 0.168814 0.179293 0.147501 0.167186 0.186515 0.163149 0.134850 0.137761 -0.00000 -89.10296 -19.17958 -19.14177 -19.13822 -14.37126 -14.33645 -14.31476 -14.30923 -10.28151 -10.27869 -10.23286 -10.21818 -10.21364 -10.21363 -10.18514 -10.17335 -10.17327 -10.16647 -10.16205 -10.15999 -10.15132 -8.16180 -6.12555 -6.12361 -6.12321 -1.16833 -1.06959 -1.03978 -1.00864 -0.96145 -0.92723 -0.89770 -0.82383 -0.78659 -0.75943 -0.74361 -0.74013 -0.73239 -0.71062 -0.67041 -0.66022 -0.62833 -0.61538 -0.59350 -0.57853 -0.56754 -0.54918 -0.53294 -0.52200 -0.50343 -0.48488 -0.48080 -0.47810 -0.46567 -0.46104 -0.44694 -0.44487 -0.44206 -0.43339 -0.43091 -0.42261 -0.42133 -0.41385 -0.40531 -0.40224 -0.39956 -0.39877 -0.38380 -0.37887 -0.37820 -0.36624 -0.35832 -0.35789 -0.35138 -0.34639 -0.34073 -0.33332 -0.32649 -0.32290 -0.31515 -0.30495 -0.30020 -0.27876 -0.26395 -0.22438 -0.04497 -0.01548 -0.00658 0.00302 0.00442 0.01376 0.01643 0.02112 0.02231 0.02721 0.03378 0.03640 0.04116 0.04570 0.04921 0.05392 0.05536 0.05949 0.06263 0.06716 0.06985 0.07038 0.07631 0.07792 0.07949 0.08418 0.08580 0.08677 0.09008 0.09474 0.09733 0.10262 0.10441 0.10762 0.10809 0.11396 0.11625 0.12229 0.12483 0.12722 0.12832 0.13108 0.13896 0.14405 0.14722 0.14942 0.15307 0.15637 0.15781 0.16246 0.16410 0.16984 0.17107 0.17463 0.17572 0.17919 0.18210 0.18876 0.19151 0.19183 0.19408 0.19902 0.19995 0.20371 0.20590 0.20942 0.21057 0.21250 0.21620 0.21867 0.22021 0.22406 0.22510 0.22896 0.23133 0.23953 0.24105 0.24200 0.24505 0.24887 0.25054 0.25302 0.25634 0.25995 0.26302 0.26563 0.27012 0.27494 0.27691 0.28085 0.28357 0.28516 0.29180 0.29351 0.29647 0.29917 0.30127 0.30533 0.30641 0.31081 0.31557 0.31720 0.32049 0.32906 0.33244 0.33408 0.33685 0.34115 0.34436 0.34997 0.35077 0.35292 0.36551 0.37280 0.37675 0.38029 0.38338 0.38598 0.39071 0.39475 0.39870 0.40461 0.41164 0.41831 0.42042 0.42795 0.42822 0.43404 0.43801 0.44896 0.45525 0.45806 0.46228 0.46972 0.47911 0.48414 0.48778 0.50147 0.50629 0.51450 0.52150 0.53039 0.53518 0.54528 0.54711 0.55272 0.56087 0.56611 0.57038 0.57905 0.58512 0.58627 0.59352 0.59777 0.60915 0.61409 0.62470 0.63172 0.64048 0.64184 0.65091 0.65696 0.65894 0.66052 0.66663 0.66911 0.67509 0.67999 0.68734 0.69076 0.69492 0.69716 0.70088 0.70460 0.71161 0.71622 0.72000 0.72200 0.72975 0.73139 0.73760 0.74293 0.75658 0.75943 0.76608 0.77168 0.77593 0.78329 0.78791 0.79626 0.79962 0.81710 0.82183 0.82475 0.82697 0.85008 0.85332 0.85486 0.86230 0.87757 0.88233 0.89687 0.90073 0.91224 0.91757 0.92945 0.93724 0.95034 0.95587 0.96456 0.97277 0.97902 0.98578 0.99530 0.99849 1.01044 1.01759 1.02653 1.03682 1.03984 1.04897 1.05482 1.07160 1.07409 1.08334 1.09732 1.10129 1.10522 1.11084 1.12721 1.13446 1.15685 1.17064 1.17510 1.19016 1.19197 1.20303 1.22230 1.22574 1.24233 1.24533 1.25733 1.26089 1.27508 1.28245 1.28961 1.29747 1.32752 1.33240 1.33413 1.35676 1.36491 1.36812 1.38427 1.39260 1.40508 1.42363 1.43648 1.44571 1.45665 1.45858 1.47010 1.47105 1.48146 1.48862 1.49752 1.50611 1.52109 1.52649 1.53226 1.53961 1.54431 1.55431 1.56266 1.56776 1.57287 1.57836 1.58687 1.58808 1.59379 1.60016 1.61259 1.61499 1.62252 1.62331 1.62741 1.63054 1.63593 1.63803 1.64497 1.65320 1.65858 1.66403 1.67733 1.68398 1.69378 1.69868 1.70980 1.70997 1.72210 1.73140 1.74229 1.74824 1.75091 1.75560 1.76265 1.77413 1.77703 1.78147 1.79875 1.80003 1.81900 1.82851 1.83606 1.83785 1.85444 1.85789 1.86535 1.88547 1.90141 1.90228 1.92930 1.93037 1.94803 1.95313 1.95987 1.97774 1.98787 1.99694 2.00961 2.01675 2.03506 2.03830 2.05131 2.06308 2.07004 2.08222 2.09580 2.10849 2.11242 2.11857 2.13103 2.13989 2.14418 2.17511 2.18369 2.18691 2.19233 2.21675 2.23120 2.24248 2.25241 2.29093 2.29482 2.32344 2.32721 2.33056 2.34144 2.34954 2.38061 2.38437 2.39507 2.41367 2.41918 2.42610 2.44165 2.45170 2.46467 2.47374 2.48486 2.49310 2.50627 2.50988 2.51674 2.52676 2.52994 2.54072 2.54570 2.55073 2.55814 2.56246 2.56937 2.57631 2.58157 2.58883 2.59164 2.59719 2.60721 2.61237 2.62319 2.62368 2.63810 2.64497 2.65068 2.66146 2.67206 2.67847 2.68126 2.69768 2.70587 2.71446 2.72100 2.72916 2.73283 2.73577 2.74770 2.75019 2.77233 2.78967 2.79211 2.79819 2.81365 2.81554 2.82081 2.83310 2.83912 2.85165 2.85832 2.86729 2.87656 2.88688 2.89984 2.90182 2.91202 2.92681 2.93122 2.94000 2.95194 2.96927 2.98447 2.98869 2.99308 2.99834 3.02069 3.03288 3.04998 3.06640 3.08546 3.09932 3.11984 3.14012 3.16634 3.16947 3.21488 3.25333 3.28055 3.29515 3.29760 3.39075 3.41216 3.45663 3.46146 3.49054 3.53977 3.55120 3.59715 3.62574 3.67539 3.68424 3.70176 3.76095 3.77087 3.78292 3.78434 3.79898 3.80173 3.81032 3.81884 3.82242 3.83009 3.84231 3.85405 3.88146 3.89093 3.96610 3.97961 4.00056 4.00723 4.01871 4.04429 4.11024 4.21696 4.21947 4.25857 4.34461 4.39072 4.42692 4.43245 4.57879 4.78137 4.78866 4.87312 5.02648 5.08903 5.10985 5.11493 5.14236 5.18605 5.20959 5.25425 5.31015 5.33861 5.70045 8.20353 17.32976 17.42906 17.55102 23.71254 23.86163 23.88542 23.90347 23.91134 23.91755 23.92631 23.93603 23.94894 23.97685 23.98188 23.99877 24.09750 35.44071 35.58684 35.71448 35.72506 49.87814 49.91012 49.95882 189.31433 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.477198 -0.072948 -0.153010 -0.151813 -0.082632 -0.094218 -0.273520 -0.227194 -1.631287 0.099337 1.496216 -0.360521 -0.167298 -0.254510 -0.597070 0.023843 -0.531426 -0.152166 -0.398528 -0.355303 -0.384059 0.143059 0.183989 0.168516 0.121438 0.147037 0.129796 0.141725 0.136574 0.130333 0.169171 0.159159 0.164168 0.269301 0.143441 0.139842 0.146811 0.176944 0.181726 0.149471 0.170756 0.186237 0.158569 0.134525 0.138321 -0.00000 -1.25745311e+00 2.75831454e-01 -5.40403463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1961 0.7011 -1.3736 3.5487 -122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037 8.9681 -0.5604 -8.4077 10.4729 -3.1908 7.0037 -65.9865 -35.0509 -7.3577 -34.5336 10.9299 9.0124 -4.2910 -10.0651 -15.6066 -15.3437 -5030.1192 -3718.3998 -820.4964 -58.5029 -64.4406 92.7214 96.4197 -9.2253 16.9761 -1391.7233 -1021.6858 -746.4790 31.2172 -15.7520 6.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1353.0077474 1.997E-9 1.328E-6 9.5543274,-3.3517815,-6.2025459,-5.3445407,3.7774248,4.6789175 C01 [X(C13H24N4O3S1)] -0.5348741 1.1327619 -0.616496 0.000002693 -0.000003947 0.000003358 0.000000205 0.000000352 0.000001437 -0.000000444 0.000000133 -0.000002709 -0.000000802 0.000003534 0.000000143 -0.000001499 0.000004013 0.000000967 -0.000003456 -0.000002912 0.000000660 -0.000003213 0.000002253 -0.000002108 -0.000000438 0.000003904 -0.000001884 -0.000000379 -0.000000607 0.000000303 0.000000339 -0.000000263 -0.000000105 0.000003697 0.000000240 0.000000402 -0.000000503 -0.000000614 0.000000509 0.000000238 -0.000004276 -0.000000294 -0.000001788 0.000000794 -0.000001427 -0.000000670 -0.000000066 -0.000000112 0.000004944 -0.000002689 -0.000001618 0.000000168 -0.000000660 0.000000105 0.000000366 -0.000000267 0.000000514 0.000000724 0.000000612 0.000000799 -0.000000632 0.000000773 -0.000000470 0.000000329 0.000000704 -0.000000175 0.000000407 -0.000000459 0.000000083 -0.000000746 -0.000000306 0.000000139 -0.000000987 -0.000000100 0.000000002 -0.000000384 -0.000000336 0.000000697 -0.000001009 -0.000000467 0.000000072 -0.000000333 -0.000000565 -0.000000074 -0.000001183 -0.000000204 0.000000492 -0.000000900 -0.000000745 0.000000086 -0.000000485 -0.000000203 0.000000498 0.000000124 -0.000000942 -0.000000202 -0.000000293 -0.000001089 0.000000217 0.000000280 -0.000000333 0.000000108 0.000001243 -0.000000322 0.000001460 0.000000980 0.000000637 -0.000000736 0.000000788 -0.000000004 -0.000000212 -0.000000078 0.000000575 -0.000000365 0.000000730 0.000000623 -0.000000615 0.000000424 0.000000582 0.000000296 -0.000000495 0.000000157 0.000000450 0.000000048 0.000000987 -0.000000084 0.000000322 0.000000349 -0.000000147 0.000000529 0.000000006 -0.000000417 0.000000295 0.000000614 -0.000000296 0.000000843 0.000000534 0.000000254 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.511,-1.417,.1422;-.4796,-.7621,-1.0226;-1.2266,-.7695,1.4071;-1.3652,-2.843,-.0528;1.889,2.4646,-.2513;-.2692,1.4902,-.57;-3.0276,-.9757,-.3605;-.0169,3.7569,-.1419;2.2873,-1.281,-.7733;2.3322,-2.0109,.5827;1.7026,.1037,-.6645;2.8514,-3.4459,.4682;2.4573,1.2699,-.4216;.3309,.3253,-.7248;2.882,-4.172,1.8157;.5466,2.5277,-.3225;3.9594,1.2215,-.3331;-1.4383,3.9474,.1195;-3.4029,.4296,-.135;-3.4328,-1.5105,-1.6702;-1.8692,3.4891,1.5169;3.2959,-1.2318,-1.1938;1.6842,-1.8693,-1.4691;1.3288,-2.0219,1.0195;2.96,-1.4442,1.2817;2.2145,-3.999,-.2319;3.8575,-3.4359,.0299;1.8808,-4.2201,2.2546;3.2511,-5.1961,1.7109;3.5322,-3.6538,2.5281;4.3934,.9436,-1.2988;4.2881,.4754,.395;4.3419,2.199,-.044;.631,4.4617,.176;-1.6522,5.0099,-.0205;-1.9975,3.4036,-.6443;-4.4832,.4979,-.2717;-2.8905,1.1026,-.8291;-3.1575,.7139,.885;-4.5174,-1.4168,-1.7418;-2.9645,-.9577,-2.493;-3.1676,-2.5635,-1.7365;-1.632,2.4331,1.6607;-2.9469,3.6248,1.6503;-1.3554,4.0647,2.2918; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization bupirimate CONF5 gas EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.511,-1.417,.1422;-.4796,-.7621,-1.0226;-1.2266,-.7695,1.4071;-1.3652,-2.843,-.0528;1.889,2.4646,-.2513;-.2692,1.4902,-.57;-3.0276,-.9757,-.3605;-.0169,3.7569,-.1419;2.2873,-1.281,-.7733;2.3322,-2.0109,.5827;1.7026,.1037,-.6645;2.8514,-3.4459,.4682;2.4573,1.2699,-.4216;.3309,.3253,-.7248;2.882,-4.172,1.8157;.5466,2.5277,-.3225;3.9594,1.2215,-.3331;-1.4383,3.9474,.1195;-3.4029,.4296,-.135;-3.4328,-1.5105,-1.6702;-1.8692,3.4891,1.5169;3.2959,-1.2318,-1.1938;1.6842,-1.8693,-1.4691;1.3288,-2.0219,1.0195;2.96,-1.4442,1.2817;2.2145,-3.999,-.2319;3.8575,-3.4359,.0299;1.8808,-4.2201,2.2546;3.2511,-5.1961,1.7109;3.5322,-3.6538,2.5281;4.3934,.9436,-1.2988;4.2881,.4754,.395;4.3419,2.199,-.044;.631,4.4617,.176;-1.6522,5.0099,-.0205;-1.9975,3.4036,-.6443;-4.4832,.4979,-.2717;-2.8905,1.1026,-.8291;-3.1575,.7139,.885;-4.5174,-1.4168,-1.7418;-2.9645,-.9577,-2.493;-3.1676,-2.5635,-1.7365;-1.632,2.4331,1.6607;-2.9469,3.6248,1.6503;-1.3554,4.0647,2.2918; Optimization bupirimate CONF5 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/group_A/A2/bupirimate/gas/CONF5/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 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6881 1.4492 1.4467 1.6576 1.3885 1.3338 1.3458 1.3195 1.3428 1.4719 1.4716 1.3643 1.4577 1.0087 1.5407 1.507 1.0938 1.0927 1.5303 1.0944 1.0972 1.4103 1.3908 1.531 1.0962 1.0974 1.5055 1.0941 1.0936 1.0949 1.0946 1.0931 1.0888 1.5325 1.0929 1.0917 1.091 1.0942 1.0869 1.091 1.0963 1.0879 1.0918 1.0943 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.0036 103.1671 104.2666 122.5678 108.9864 108.2882 120.8273 117.4031 115.3038 116.1682 115.1586 114.4015 122.9695 113.9507 118.5903 112.5214 109.4401 108.7501 110.1343 109.0541 106.764 112.8452 109.2322 109.4317 109.3603 109.7456 105.9938 124.3754 121.7342 113.7994 112.6824 108.8898 109.4166 109.5348 109.7284 106.389 122.3188 116.5172 121.163 116.815 117.3985 125.7414 110.83 111.4988 111.1034 107.8265 107.6511 107.7644 125.419 116.565 118.0112 110.6093 111.1706 109.7079 107.1647 108.8383 109.2846 113.4944 107.1545 107.9946 110.6426 110.1786 107.119 107.0401 111.7569 109.6293 110.2225 108.9456 109.1912 107.5127 111.5311 109.8066 109.3987 108.7568 109.768 110.3809 110.5509 110.8878 108.5353 108.2793 108.1233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 45 -7.3092 -138.405 108.5153 -75.515 62.1604 39.6196 177.2949 175.1203 -47.2043 -71.1557 111.1474 -0.1578 -179.793 -1.0063 179.8082 -178.0893 -0.6087 1.3662 -179.4589 -165.6562 73.5739 -47.632 56.3518 -64.418 174.3761 162.7651 -77.3075 44.5993 -58.8094 61.118 -176.9752 -165.322 15.4297 -9.5009 171.2508 71.0763 -166.479 -51.3808 -83.6907 38.754 153.8522 176.7693 54.9013 -60.7261 -60.4437 177.6883 62.0608 55.8401 -66.0278 178.3447 90.6259 -85.6862 -31.7704 151.9175 -148.6193 35.0686 -179.4582 -57.7192 58.1816 -57.6625 64.0765 179.9772 58.2131 179.9521 -64.1471 -175.7865 3.832 0.7859 -179.5957 -6.2469 176.2857 177.0793 -0.3881 59.6003 179.7258 -60.0419 -61.7728 58.3528 178.5851 -178.2151 -58.0895 62.1428 -114.836 126.2328 5.2401 65.5244 -53.4069 -174.3995 -58.1651 -178.2608 61.829 -178.6583 61.246 -58.6642 63.0754 -57.0203 -176.9305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00128 0.00185 0.00232 0.00235 0.00255 0.00276 0.00291 0.00351 0.00378 0.00557 0.00825 0.00995 0.01360 0.01492 0.01528 0.01704 0.02345 0.02602 0.03128 0.03334 0.03824 0.03865 0.03956 0.04250 0.04351 0.04378 0.04482 0.04557 0.04609 0.04620 0.04868 0.05045 0.05426 0.05628 0.05754 0.06069 0.06129 0.06166 0.06225 0.07072 0.07365 0.07937 0.08395 0.10004 0.10942 0.11144 0.12046 0.12138 0.12212 0.12224 0.12525 0.12743 0.13051 0.13469 0.13591 0.13747 0.14246 0.14343 0.14437 0.15936 0.15977 0.16039 0.16316 0.16627 0.17132 0.17445 0.17653 0.17953 0.18490 0.19296 0.19598 0.20117 0.20490 0.21441 0.21830 0.22467 0.22494 0.23682 0.23972 0.24554 0.25494 0.26986 0.27165 0.28048 0.28133 0.28523 0.29792 0.30791 0.31827 0.31941 0.32140 0.32308 0.32593 0.32854 0.32881 0.32936 0.33024 0.33066 0.33112 0.33164 0.33237 0.33285 0.33532 0.33605 0.33702 0.33824 0.33956 0.33973 0.34086 0.34222 0.34528 0.34772 0.35192 0.35608 0.36092 0.36305 0.36657 0.38907 0.40142 0.43919 0.47084 0.47593 0.51059 0.55372 0.56252 0.61632 0.62490 0.63369 Angle between quadratic step and forces= 75.56 degrees. 1 2 0.00041038 0.00000009 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.19000 2.73852 2.73379 3.13235 2.62394 2.52059 2.54319 2.49349 2.53750 2.78149 2.78091 2.57810 2.75463 1.90611 2.91142 2.84786 2.06696 2.06484 2.89193 2.06815 2.07334 2.66499 2.62825 2.89323 2.07157 2.07384 2.84489 2.06762 2.06660 2.06904 2.06856 2.06567 2.05752 2.89594 2.06523 2.06300 2.06177 2.06775 2.05403 2.06162 2.07164 2.05592 2.06316 2.06795 2.06647 1.88502 1.80061 1.81980 2.13921 1.90217 1.88999 2.10883 2.04907 2.01243 2.02752 2.00990 1.99668 2.14622 1.98882 2.06979 1.96387 1.91009 1.89805 1.92221 1.90335 1.86338 1.96952 1.90646 1.90994 1.90870 1.91542 1.84994 2.17076 2.12466 1.98617 1.96668 1.90049 1.90968 1.91174 1.91512 1.85684 2.13487 2.03361 2.11469 2.03881 2.04899 2.19460 1.93435 1.94602 1.93912 1.88193 1.87887 1.88084 2.18898 2.03444 2.05968 1.93050 1.94029 1.91476 1.87038 1.89959 1.90738 1.98085 1.87020 1.88486 1.93108 1.92298 1.86958 1.86820 1.95053 1.91339 1.92375 1.90146 1.90575 1.87645 1.94659 1.91649 1.90937 1.89816 1.91581 1.92651 1.92948 1.93536 1.89430 1.88983 1.88711 -0.12757 -2.41562 1.89395 -1.31799 1.08490 0.69149 3.09438 3.05643 -0.82387 -1.24190 1.93989 -0.00275 -3.13798 -0.01756 3.13824 -3.10824 -0.01062 0.02384 -3.13215 -2.89125 1.28411 -0.83133 0.98353 -1.12431 3.04344 2.84079 -1.34927 0.77840 -1.02642 1.06671 -3.08880 -2.88541 0.26930 -0.16582 2.98889 1.24052 -2.90561 -0.89676 -1.46068 0.67639 2.68523 3.08521 0.95821 -1.05987 -1.05494 3.10125 1.08317 0.97459 -1.15240 3.11270 1.58172 -1.49551 -0.55450 2.65146 -2.59390 0.61206 -3.13214 -1.00739 1.01546 -1.00640 1.11835 3.14120 1.01601 3.14076 -1.11958 -3.06805 0.06688 0.01372 -3.13454 -0.10903 3.07677 3.09062 -0.00677 1.04022 3.13681 -1.04793 -1.07814 1.01845 3.11690 -3.11044 -1.01385 1.08460 -2.00427 2.20318 0.09146 1.14362 -0.93213 -3.04385 -1.01517 -3.11124 1.07912 -3.11818 1.06894 -1.02388 1.10087 -0.99519 -3.08802 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 3.18999 2.73852 2.73378 3.13236 2.62393 2.52060 2.54318 2.49350 2.53751 2.78149 2.78090 2.57812 2.75462 1.90611 2.91142 2.84786 2.06697 2.06484 2.89193 2.06815 2.07334 2.66498 2.62825 2.89323 2.07157 2.07384 2.84489 2.06762 2.06660 2.06904 2.06856 2.06567 2.05752 2.89594 2.06524 2.06300 2.06178 2.06775 2.05404 2.06163 2.07164 2.05592 2.06316 2.06795 2.06647 1.88501 1.80059 1.81982 2.13922 1.90216 1.88999 2.10885 2.04907 2.01242 2.02752 2.00990 1.99669 2.14622 1.98879 2.06977 1.96388 1.91009 1.89805 1.92220 1.90335 1.86339 1.96951 1.90646 1.90995 1.90870 1.91542 1.84993 2.17076 2.12466 1.98618 1.96668 1.90048 1.90968 1.91174 1.91512 1.85684 2.13487 2.03361 2.11469 2.03880 2.04900 2.19460 1.93435 1.94602 1.93912 1.88193 1.87886 1.88085 2.18898 2.03443 2.05969 1.93049 1.94029 1.91476 1.87038 1.89959 1.90738 1.98085 1.87020 1.88485 1.93108 1.92298 1.86958 1.86820 1.95052 1.91339 1.92375 1.90146 1.90576 1.87646 1.94658 1.91649 1.90938 1.89816 1.91581 1.92650 1.92948 1.93536 1.89430 1.88983 1.88711 -0.12774 -2.41579 1.89377 -1.31816 1.08475 0.69131 3.09422 3.05625 -0.82402 -1.24216 1.93964 -0.00275 -3.13799 -0.01751 3.13831 -3.10819 -0.01057 0.02376 -3.13224 -2.89130 1.28405 -0.83140 0.98344 -1.12439 3.04335 2.84056 -1.34949 0.77818 -1.02662 1.06652 -3.08900 -2.88540 0.26932 -0.16594 2.98878 1.24061 -2.90551 -0.89667 -1.46045 0.67662 2.68545 3.08516 0.95816 -1.05992 -1.05499 3.10120 1.08312 0.97455 -1.15245 3.11266 1.58163 -1.49560 -0.55459 2.65136 -2.59398 0.61197 -3.13219 -1.00744 1.01541 -1.00645 1.11830 3.14115 1.01596 3.14070 -1.11963 -3.06809 0.06686 0.01368 -3.13455 -0.10903 3.07677 3.09061 -0.00677 1.04020 3.13679 -1.04795 -1.07815 1.01843 3.11688 -3.11046 -1.01387 1.08458 -2.00421 2.20324 0.09151 1.14365 -0.93208 -3.04381 -1.01514 -3.11120 1.07914 -3.11815 1.06897 -1.02387 1.10089 -0.99517 -3.08800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002045 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.304753e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6881 1.4492 1.4467 1.6576 1.3885 1.3338 1.3458 1.3195 1.3428 1.4719 1.4716 1.3643 1.4577 1.0087 1.5407 1.507 1.0938 1.0927 1.5303 1.0944 1.0972 1.4103 1.3908 1.531 1.0962 1.0974 1.5055 1.0941 1.0936 1.0949 1.0946 1.0931 1.0888 1.5325 1.0929 1.0917 1.091 1.0942 1.0869 1.091 1.0963 1.0879 1.0918 1.0943 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.0036 103.1671 104.2666 122.5678 108.9864 108.2882 120.8273 117.4031 115.3038 116.1682 115.1586 114.4015 122.9695 113.9507 118.5903 112.5214 109.4401 108.7501 110.1343 109.0541 106.764 112.8452 109.2322 109.4317 109.3603 109.7456 105.9938 124.3754 121.7342 113.7994 112.6824 108.8898 109.4166 109.5348 109.7284 106.389 122.3188 116.5172 121.163 116.815 117.3985 125.7414 110.83 111.4988 111.1034 107.8265 107.6511 107.7644 125.419 116.565 118.0112 110.6093 111.1706 109.7079 107.1647 108.8383 109.2846 113.4944 107.1545 107.9946 110.6426 110.1786 107.119 107.0401 111.7569 109.6293 110.2225 108.9456 109.1912 107.5127 111.5311 109.8066 109.3987 108.7568 109.768 110.3809 110.5509 110.8878 108.5353 108.2793 108.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 -7.3092 -138.405 108.5153 -75.515 62.1604 39.6196 177.2949 175.1203 -47.2043 -71.1557 111.1474 -0.1578 -179.793 -1.0063 179.8082 -178.0893 -0.6087 1.3662 -179.4589 -165.6562 73.5739 -47.632 56.3518 -64.418 174.3761 162.7651 -77.3075 44.5993 -58.8094 61.118 -176.9752 -165.322 15.4297 -9.5009 171.2508 71.0763 -166.479 -51.3808 -83.6907 38.754 153.8522 176.7693 54.9013 -60.7261 -60.4437 177.6883 62.0608 55.8401 -66.0278 178.3447 90.6259 -85.6862 -31.7704 151.9175 -148.6193 35.0686 -179.4582 -57.7192 58.1816 -57.6625 64.0765 179.9772 58.2131 179.9521 -64.1471 -175.7865 3.832 0.7859 -179.5957 -6.2469 176.2857 177.0793 -0.3881 59.6003 179.7258 -60.0419 -61.7728 58.3528 178.5851 -178.2151 -58.0895 62.1428 -114.836 126.2328 5.2401 65.5244 -53.4069 -174.3995 -58.1651 -178.2608 61.829 -178.6583 61.246 -58.6642 63.0754 -57.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 635 A 614 A 614 962 635 85 85 2076.0638386106 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 -0.0519942963 0.000000 1.688078 0.000000 1.449160 2.542018 0.000000 1.446658 2.460689 2.539665 0.000000 5.175093 4.076356 4.787170 6.228931 0.000000 3.240543 2.306967 3.151505 4.499487 2.389328 0.000000 1.657567 2.641255 2.531915 2.518984 6.001665 3.705796 0.000000 5.392850 4.627276 4.934767 6.736859 2.305342 2.320567 5.613351 0.000000 3.909505 2.826183 4.167001 4.037324 3.802681 3.775831 5.339665 5.575743 0.000000 3.913675 3.470252 3.858191 3.842757 4.574023 4.511499 5.539715 6.269843 1.540657 0.000000 3.645607 2.374809 3.692475 4.297480 2.404010 2.412337 4.861253 4.071358 1.507022 2.534437 0.000000 4.822185 4.529995 4.967379 4.291227 6.031365 5.931374 6.430511 7.776890 2.558578 1.530344 3.899010 0.000000 4.825477 3.621601 4.590760 5.627070 1.333839 2.739457 5.927114 3.519251 2.580668 3.433373 1.410251 4.815178 0.000000 2.679539 1.388527 2.858266 3.656015 2.688582 1.319498 3.619999 3.498124 2.531866 3.342564 1.390809 4.690244 2.346516 0.000000 5.448754 5.566305 5.350158 4.826578 7.021592 6.905231 7.062256 8.666241 3.926167 2.548143 5.081738 1.531031 5.899202 5.760936 0.000000 4.473263 3.516504 4.124020 5.707170 1.345797 1.342788 5.004937 1.364273 4.211807 4.960474 2.707205 6.451422 2.289685 2.249168 7.410252 0.000000 6.092026 4.910659 5.821282 6.704446 2.416309 4.243766 7.324340 4.719752 3.041671 3.732911 2.540169 4.863511 1.505452 3.758026 5.904903 3.654263 0.000000 5.364945 4.939941 4.894106 6.792996 3.661533 2.807095 5.195485 1.457685 6.481755 7.066240 5.025289 8.554729 4.757835 4.118518 9.352329 2.480028 6.063835 0.000000 2.658183 3.279259 2.924422 3.856033 5.670839 3.336721 1.471900 4.747213 5.975949 6.273903 5.143155 7.382371 5.927061 3.781459 8.029905 4.476053 7.407367 4.037251 0.000000 2.643313 3.114641 3.858306 2.943950 6.792368 4.497010 1.471593 6.461453 5.794592 6.209780 5.476248 6.914498 6.632023 4.292929 7.688438 5.827401 7.993508 6.080312 2.474223 0.000000 5.107605 5.143234 4.308227 6.543195 4.277893 3.303096 4.980007 2.500879 6.728715 6.983838 5.383035 8.454461 5.234616 4.458149 9.019715 3.184943 6.522072 1.532468 3.800163 6.131750 0.000000 4.992549 3.808432 5.237514 5.061960 4.065797 4.528628 6.383275 6.080169 1.093791 2.166035 2.145297 2.803911 2.749212 3.381696 4.227696 4.738285 2.683172 7.138681 6.982441 6.751304 7.504182 0.000000 3.606951 2.471238 4.237297 3.500374 4.506328 3.988761 4.922205 6.025714 1.092666 2.156336 2.130770 2.757019 3.398465 2.683563 4.186551 4.684193 4.002433 6.790190 5.739556 5.133504 7.089035 1.754916 0.000000 3.033149 3.004622 2.872055 3.013557 4.696529 4.173139 4.687973 6.046055 2.163835 1.094418 2.737494 2.156419 3.766520 3.089995 2.769339 4.807455 4.389678 6.640712 5.452648 5.492651 6.391048 3.064743 2.518489 0.000000 4.613966 4.195904 4.242449 4.737542 4.333075 4.739939 6.226319 6.159550 2.168430 1.097162 2.786504 2.163381 3.243498 3.750919 2.780678 4.916677 3.272954 7.054376 6.782606 7.041716 6.907506 2.507169 3.061838 1.750203 0.000000 4.548158 4.284918 4.995663 3.765924 6.471758 6.034410 6.052771 8.071010 2.772347 2.151722 4.157041 1.096226 5.277911 4.742399 2.160597 6.736993 5.505257 8.752746 7.153748 6.336658 8.706639 3.122821 2.519426 2.501853 3.061597 0.000000 5.736658 5.202606 5.903763 5.256841 6.226540 6.454160 7.321829 8.171748 2.784632 2.159377 4.201735 1.097428 4.930453 5.210891 2.163965 6.830128 4.672622 9.086588 8.226902 7.729541 9.108343 2.582810 3.069915 3.061567 2.517837 1.756401 0.000000 4.880978 5.316887 4.720255 4.213890 7.138928 6.723715 6.438760 8.542686 4.239306 2.807027 5.219946 2.175443 6.134701 5.651540 1.094137 7.345343 6.373939 9.070987 7.432861 7.140089 8.604568 4.777391 4.408002 2.581105 3.133146 2.518438 3.077539 0.000000 6.278528 6.407054 6.303689 5.473358 8.024399 7.893124 7.843765 9.709219 4.735833 3.501805 6.010650 2.183401 6.854689 6.704194 1.093599 8.432405 6.772321 10.398342 8.906799 8.348082 10.084006 4.914747 4.861597 3.774738 3.787538 2.506404 2.508318 1.767967 0.000000 6.010774 6.088016 5.676409 5.594862 6.918076 7.107012 7.651602 8.639667 4.251992 2.814917 5.259185 2.179437 5.839458 6.055028 1.094887 7.433077 5.668996 9.395992 8.477100 8.410168 9.012123 4.446868 4.751542 3.129509 2.600651 3.077827 2.528757 1.767032 1.767875 0.000000 6.520108 5.170330 6.468566 7.003771 3.111762 4.750864 7.722421 5.357680 3.108148 4.064231 2.889406 4.976705 2.150519 4.149272 6.176920 4.273295 1.094636 6.711439 7.899447 8.210419 7.323188 2.438837 3.909118 4.853994 3.796773 5.505920 4.607906 6.753035 6.932440 6.043462 0.000000 6.105288 5.125601 5.743371 6.570504 3.182829 4.767630 7.496360 5.439672 2.907342 3.168936 2.818788 4.176761 2.156357 4.115361 5.059006 4.327342 1.093105 6.702392 7.709337 8.235360 6.946504 2.534355 3.968900 3.922231 2.496967 4.971145 3.951804 5.594651 5.913697 4.708674 1.760500 0.000000 6.882347 5.742190 6.475054 7.615289 2.475946 4.694853 8.030444 4.629901 4.106502 4.706872 3.426574 5.860735 2.134799 4.479144 6.795533 3.819718 1.088794 6.041018 7.944841 8.766489 6.532904 3.766486 5.064086 5.293946 4.115809 6.555593 5.656169 7.248769 7.678281 6.444098 1.775778 1.779462 0.000000 6.256836 5.473368 5.686122 7.575967 2.398621 3.193167 6.575532 1.008668 6.051643 6.704704 4.565788 8.218552 3.725510 4.243916 9.071692 1.998977 4.672907 2.132951 5.711942 7.455851 2.999204 6.433737 6.625380 6.575333 6.444045 8.617174 8.532468 9.014182 10.123853 8.933643 5.357964 5.414135 4.351871 0.000000 6.430555 5.974604 5.968389 7.858269 4.367178 3.821395 6.151006 2.063727 7.460728 8.095126 5.978340 9.592827 5.571051 5.135600 10.403772 3.329789 6.777924 1.092875 4.904837 6.957615 2.173406 8.051047 7.781594 7.708097 8.038885 9.805930 10.084225 10.141594 11.454378 10.413145 7.397256 7.484806 6.620529 2.356328 0.000000 4.908535 4.449766 4.713582 6.306362 4.017553 2.579427 4.507765 2.073611 6.349933 7.040463 4.957838 8.465514 4.944411 3.860512 9.340802 2.709772 6.351583 1.091695 3.328565 5.221254 2.166666 7.057509 6.483673 6.577881 7.196299 8.526944 9.028510 9.031372 10.346451 9.510425 6.879240 7.011635 6.480667 2.949752 1.757431 0.000000 3.559762 4.263813 3.876847 4.575105 6.668770 4.339444 2.073177 5.530424 7.018245 7.312518 6.210713 8.360449 6.984892 4.838375 8.967196 5.424076 8.473718 4.617730 1.091044 2.663251 4.356451 8.022200 6.713669 6.464936 7.847598 8.067332 9.226705 8.315175 9.806689 9.450988 8.946950 8.796582 8.990398 6.485853 5.332518 3.841965 0.000000 3.032346 3.054042 3.357746 4.300871 5.003233 2.662409 2.134888 3.971811 5.700417 6.242090 4.703326 7.439203 5.365936 3.315457 8.254606 3.755102 6.868851 3.331917 1.094206 2.798219 3.498851 6.622224 5.492665 5.566207 6.720848 7.241809 8.177496 7.785010 9.156684 8.668652 7.300815 7.309184 7.357049 4.969330 4.177838 2.475129 1.792483 0.000000 2.793456 3.604008 2.490295 4.091890 5.461073 3.325919 2.103057 4.492002 6.031252 6.136164 5.137481 7.320165 5.791603 3.861509 7.823914 4.297454 7.238216 3.741307 1.086948 3.398961 3.124196 7.053610 5.971292 5.256380 6.499096 7.233030 8.195256 7.183667 8.756729 8.156500 7.863780 7.465531 7.701284 5.375997 4.641323 3.304406 1.772538 1.777827 0.000000 3.547941 4.153258 4.600422 3.850114 7.637287 5.279254 2.078944 7.041413 6.874641 7.257615 6.493092 7.956182 7.589991 5.251148 8.660133 6.573929 8.988903 6.459096 2.689424 1.090965 6.457489 7.834652 6.224035 6.493758 8.065540 7.366520 8.795111 8.047791 9.303440 9.382534 9.228791 9.256482 9.718199 8.046094 7.243949 5.548948 2.414218 3.134824 3.645417 0.000000 3.044299 2.893923 4.273904 3.473705 6.347689 4.117580 2.133432 6.036855 5.535641 6.214795 5.123591 6.984579 6.216828 3.953689 7.942144 5.402400 7.573217 5.763184 2.770663 1.096264 6.087047 6.399628 4.846592 5.648213 7.041562 6.417438 7.684095 7.527243 8.618005 8.642149 7.692858 7.936856 8.327394 7.029929 6.591489 4.834643 3.059274 2.649278 3.773853 1.785068 0.000000 2.754691 3.313588 4.107082 2.482252 7.283982 5.117996 2.105755 7.240021 5.685820 5.994278 5.655210 6.470505 6.932807 4.648419 7.197388 6.458664 8.190788 6.987671 3.402789 1.087944 6.993161 6.621494 4.908455 5.301529 6.921618 5.769807 7.296034 6.645235 7.746890 8.016362 8.346275 8.328550 9.051976 8.212174 7.911919 6.178110 3.639914 3.786931 4.196891 1.771195 1.786665 0.000000 4.140526 4.328729 3.238172 5.553832 4.006760 2.778870 4.201549 2.758677 5.922865 6.051938 4.685318 7.489051 4.734064 3.739847 8.001730 2.947591 6.058636 2.169283 3.220987 5.467210 1.091776 6.772280 6.269215 5.387450 6.021913 7.729751 8.199978 7.547066 9.058250 8.029430 6.876313 6.362583 6.216769 3.382390 3.076812 2.527529 3.950739 3.090855 2.425845 5.892735 5.525040 6.234233 0.000000 5.454903 5.698882 4.725330 6.872790 5.324273 4.081173 5.021411 3.437173 7.572174 7.795453 6.274870 9.220209 6.248469 5.222217 9.736166 4.159323 7.576707 2.173330 3.688471 6.134640 1.094313 8.405207 7.833393 7.110866 7.792392 9.397026 9.938753 9.231170 10.780837 9.783995 8.352655 7.989973 7.617728 3.959200 2.527129 2.493107 3.978927 3.537281 3.017213 6.276204 6.177901 7.057976 1.774567 0.000000 5.890124 5.920307 4.916182 7.294747 4.421910 3.999629 5.936004 2.794409 7.158216 7.309659 5.812040 8.799480 5.450612 5.091755 9.274935 3.579695 6.574221 2.176979 4.826527 7.148139 1.093528 7.863563 7.654684 6.772710 7.070361 9.172500 9.410033 8.894491 10.359455 9.138857 7.462065 6.951951 6.433911 2.929138 2.515578 3.077277 5.392236 4.568411 4.056419 7.504291 7.120880 7.965186 1.771075 1.771384 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1227,-2.0456,.2107;.1769,-.8629,-.9925;-.119,-1.385,1.4776;1.3113,-2.8299,-.0444;-.808,3.0236,-.2564;-1.4159,.7231,-.4733;-1.2005,-2.9647,-.1794;-2.9955,2.3502,.0194;2.3228,.9754,-.9369;3.0109,.5896,.3865;.887,1.3894,-.7417;4.4447,.0929,.1879;.4654,2.7142,-.505;-.1449,.4574,-.7075;5.1203,-.302,1.5038;-1.6988,2.015,-.2406;1.4455,3.8568,-.5131;-4.0123,1.3686,.3765;-2.5139,-2.3715,.1198;-1.1248,-3.6502,-1.4793;-3.8296,.783,1.7808;2.8848,1.781,-1.418;2.3581,.1185,-1.614;2.4234,-.1877,.885;3.008,1.4522,1.0644;4.4312,-.7684,-.4901;5.0345,.8715,-.3123;4.5633,-1.1006,2.0028;6.1411,-.6581,1.3392;5.17,.5481,2.192;1.8674,3.9954,-1.5137;2.2808,3.6653,.1655;.942,4.7746,-.2137;-3.1191,3.3047,.3209;-4.9828,1.8633,.2886;-3.9889,.572,-.3697;-3.2498,-3.1743,.054;-2.7656,-1.5693,-.5806;-2.5136,-1.9751,1.1319;-1.8788,-4.4387,-1.479;-1.3191,-2.9611,-2.3095;-.1437,-4.1045,-1.6;-2.8495,.3107,1.8713;-4.5982,.0317,1.9867;-3.9054,1.5645,2.542; 0.3114468 0.2533248 0.1598601 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= 614 RedAO= T EigKep= 1.21D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 2.93D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.00774739463 -1353.00774739 1 1.348494963445e+03 -7.323888473754e+03 2.546373918600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 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 77.50% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 2.26D+02 8.12D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 5.16D+01 1.58D+00. 135 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 4.53D-01 1.05D-01. 135 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.89D-03 3.29D-03. 135 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 4.31D-06 1.70D-04. 115 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 5.95D-09 5.14D-06. 31 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 6.39D-12 2.96D-07. 3 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 7.49D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 824 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.537 0.809 233.215 -8.629 3.394 163.084 355.446 -5.095 333.748 -18.714 12.967 257.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42594.100S 2022-07-19T17:06:28.000 -89.10296 -19.17958 -19.14177 -19.13822 -14.37126 -14.33645 -14.31476 -14.30923 -10.28151 -10.27869 -10.23286 -10.21818 -10.21364 -10.21363 -10.18514 -10.17335 -10.17327 -10.16647 -10.16205 -10.15999 -10.15132 -8.16180 -6.12555 -6.12361 -6.12321 -1.16833 -1.06959 -1.03978 -1.00864 -0.96145 -0.92723 -0.89770 -0.82383 -0.78659 -0.75943 -0.74361 -0.74013 -0.73239 -0.71062 -0.67041 -0.66022 -0.62833 -0.61538 -0.59350 -0.57853 -0.56754 -0.54918 -0.53294 -0.52200 -0.50343 -0.48488 -0.48080 -0.47810 -0.46567 -0.46104 -0.44694 -0.44487 -0.44206 -0.43339 -0.43091 -0.42261 -0.42133 -0.41385 -0.40531 -0.40224 -0.39956 -0.39877 -0.38380 -0.37887 -0.37820 -0.36624 -0.35832 -0.35789 -0.35138 -0.34639 -0.34073 -0.33332 -0.32649 -0.32290 -0.31515 -0.30495 -0.30020 -0.27876 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1.32752 1.33240 1.33413 1.35676 1.36491 1.36812 1.38427 1.39260 1.40508 1.42363 1.43648 1.44571 1.45665 1.45858 1.47010 1.47105 1.48146 1.48862 1.49752 1.50611 1.52109 1.52649 1.53226 1.53961 1.54431 1.55431 1.56266 1.56776 1.57287 1.57836 1.58687 1.58808 1.59379 1.60016 1.61259 1.61499 1.62252 1.62331 1.62741 1.63054 1.63593 1.63803 1.64497 1.65320 1.65858 1.66403 1.67733 1.68398 1.69378 1.69868 1.70980 1.70997 1.72210 1.73140 1.74229 1.74824 1.75091 1.75560 1.76265 1.77413 1.77703 1.78147 1.79875 1.80003 1.81900 1.82851 1.83606 1.83785 1.85444 1.85789 1.86535 1.88547 1.90141 1.90228 1.92930 1.93037 1.94803 1.95313 1.95987 1.97774 1.98787 1.99694 2.00961 2.01675 2.03506 2.03830 2.05131 2.06308 2.07004 2.08222 2.09580 2.10849 2.11242 2.11857 2.13103 2.13989 2.14418 2.17511 2.18369 2.18691 2.19233 2.21675 2.23120 2.24248 2.25241 2.29093 2.29482 2.32344 2.32721 2.33056 2.34144 2.34954 2.38061 2.38437 2.39507 2.41367 2.41918 2.42610 2.44165 2.45170 2.46467 2.47374 2.48486 2.49310 2.50627 2.50988 2.51674 2.52676 2.52994 2.54072 2.54570 2.55073 2.55814 2.56246 2.56937 2.57631 2.58157 2.58883 2.59164 2.59719 2.60721 2.61237 2.62319 2.62368 2.63810 2.64497 2.65068 2.66146 2.67206 2.67847 2.68126 2.69768 2.70587 2.71446 2.72100 2.72916 2.73283 2.73577 2.74770 2.75019 2.77233 2.78967 2.79211 2.79819 2.81365 2.81554 2.82081 2.83310 2.83912 2.85165 2.85832 2.86729 2.87656 2.88688 2.89984 2.90182 2.91202 2.92681 2.93122 2.94000 2.95194 2.96927 2.98447 2.98869 2.99308 2.99834 3.02069 3.03288 3.04998 3.06640 3.08546 3.09932 3.11984 3.14012 3.16634 3.16947 3.21488 3.25333 3.28055 3.29515 3.29760 3.39075 3.41216 3.45663 3.46146 3.49054 3.53977 3.55120 3.59715 3.62574 3.67539 3.68424 3.70176 3.76095 3.77087 3.78292 3.78434 3.79898 3.80173 3.81032 3.81884 3.82242 3.83009 3.84231 3.85405 3.88146 3.89093 3.96610 3.97961 4.00056 4.00723 4.01871 4.04429 4.11024 4.21696 4.21947 4.25857 4.34461 4.39072 4.42692 4.43245 4.57879 4.78137 4.78866 4.87312 5.02648 5.08903 5.10985 5.11493 5.14236 5.18605 5.20959 5.25425 5.31015 5.33861 5.70045 8.20353 17.32976 17.42906 17.55102 23.71254 23.86163 23.88542 23.90347 23.91134 23.91755 23.92631 23.93603 23.94894 23.97685 23.98188 23.99877 24.09750 35.44071 35.58684 35.71448 35.72506 49.87814 49.91012 49.95882 189.31433 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.477198 -0.072948 -0.153010 -0.151813 -0.082632 -0.094218 -0.273520 -0.227194 -1.631286 0.099337 1.496216 -0.360521 -0.167298 -0.254510 -0.597070 0.023843 -0.531426 -0.152166 -0.398528 -0.355303 -0.384059 0.143059 0.183989 0.168516 0.121438 0.147037 0.129796 0.141725 0.136574 0.130333 0.169171 0.159159 0.164168 0.269301 0.143441 0.139843 0.146811 0.176944 0.181726 0.149471 0.170756 0.186237 0.158569 0.134525 0.138321 -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 S O O O N N N N C C C C C C C C C C C C C 0.477198 -0.072948 -0.153010 -0.151813 -0.082632 -0.094218 -0.273520 0.042107 -1.304239 0.389290 1.496216 -0.083688 -0.167298 -0.254510 -0.188438 0.023843 -0.038928 0.131117 0.106952 0.151161 0.047356 0.00000 -1.25745285e+00 2.75830706e-01 -5.40403463e-01 2.63537253e+02 8.09182840e-01 2.33215246e+02 -8.62905720e+00 3.39351247e+00 1.63084149e+02 -2.0820 0.0008 0.0012 0.0015 1.4390 1.8326 9.8195 27.1589 30.8360 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 9.6677 27.1583 30.8341 40.3530 62.1206 71.7815 75.4034 79.0338 103.0262 125.8093 131.9260 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #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 bupirimate CONF5 gas Redundant internal coordinates found in file. 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3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 635 A 614 A 614 962 635 85 85 2076.0638386106 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 -0.0519942963 0.000000 1.688078 0.000000 1.449160 2.542018 0.000000 1.446658 2.460689 2.539665 0.000000 5.175093 4.076356 4.787170 6.228931 0.000000 3.240543 2.306967 3.151505 4.499487 2.389328 0.000000 1.657567 2.641255 2.531915 2.518984 6.001665 3.705796 0.000000 5.392850 4.627276 4.934767 6.736859 2.305342 2.320567 5.613351 0.000000 3.909505 2.826183 4.167001 4.037324 3.802681 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1227,-2.0456,.2107;.1769,-.8629,-.9925;-.119,-1.385,1.4776;1.3113,-2.8299,-.0444;-.808,3.0236,-.2564;-1.4159,.7231,-.4733;-1.2005,-2.9647,-.1794;-2.9955,2.3502,.0194;2.3228,.9754,-.9369;3.0109,.5896,.3865;.887,1.3894,-.7417;4.4447,.0929,.1879;.4654,2.7142,-.505;-.1449,.4574,-.7075;5.1203,-.302,1.5038;-1.6988,2.015,-.2406;1.4455,3.8568,-.5131;-4.0123,1.3686,.3765;-2.5139,-2.3715,.1198;-1.1248,-3.6502,-1.4793;-3.8296,.783,1.7808;2.8848,1.781,-1.418;2.3581,.1185,-1.614;2.4234,-.1877,.885;3.008,1.4522,1.0644;4.4312,-.7684,-.4901;5.0345,.8715,-.3123;4.5633,-1.1006,2.0028;6.1411,-.6581,1.3392;5.17,.5481,2.192;1.8674,3.9954,-1.5137;2.2808,3.6653,.1655;.942,4.7746,-.2137;-3.1191,3.3047,.3209;-4.9828,1.8633,.2886;-3.9889,.572,-.3697;-3.2498,-3.1743,.054;-2.7656,-1.5693,-.5806;-2.5136,-1.9751,1.1319;-1.8788,-4.4387,-1.479;-1.3191,-2.9611,-2.3095;-.1437,-4.1045,-1.6;-2.8495,.3107,1.8713;-4.5982,.0317,1.9867;-3.9054,1.5645,2.542; 0.3114468 0.2533248 0.1598601 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= 614 RedAO= T EigKep= 1.21D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 2.93D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.00774739475 -1353.00774739 1 1.348494964145e+03 -7.323888472515e+03 2.546373916661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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35.44071 35.58684 35.71448 35.72506 49.87814 49.91012 49.95882 189.31433 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.477198 -0.072948 -0.153010 -0.151813 -0.082631 -0.094218 -0.273520 -0.227194 -1.631287 0.099337 1.496216 -0.360521 -0.167298 -0.254510 -0.597070 0.023843 -0.531426 -0.152166 -0.398528 -0.355303 -0.384059 0.143059 0.183989 0.168516 0.121438 0.147037 0.129796 0.141725 0.136574 0.130333 0.169171 0.159159 0.164168 0.269301 0.143441 0.139842 0.146811 0.176944 0.181726 0.149471 0.170756 0.186237 0.158569 0.134525 0.138321 -0.00000 -3.1961 0.7011 -1.3736 3.5487 -122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037 8.9681 -0.5604 -8.4077 10.4729 -3.1908 7.0037 -65.9865 -35.0509 -7.3577 -34.5336 10.9299 9.0124 -4.2910 -10.0651 -15.6066 -15.3437 -5030.1192 -3718.3998 -820.4964 -58.5029 -64.4406 92.7214 96.4197 -9.2253 16.9761 -1391.7233 -1021.6858 -746.4790 31.2172 -15.7520 6.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2022-07-19T00:00:00.000 0 Wavefunction bupirimate CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.0077474 RMSD=2.024e-09 Dipole=-0.5348734,1.1327625,-0.6164958 Quadrupole=9.554329,-3.3517806,-6.2025484,-5.3445377,3.7774247,4.6789176 PG=C01[X(C13H24N4O3S1)] 0 -1.5110169716 -1.4170062264 0.1422348523 0 -0.479598995 -0.7621139799 -1.0226251533 0 -1.2266271503 -0.7695427012 1.4071376682 0 -1.3651765915 -2.8430199253 -0.0527925107 0 1.8889850812 2.4645788427 -0.2513005749 0 -0.2692406064 1.4902058551 -0.5699634728 0 -3.0275877582 -0.9756778552 -0.3605288641 0 -0.0169071657 3.7569424956 -0.1418719316 0 2.2873369241 -1.280977994 -0.7733179443 0 2.3321773003 -2.0108720114 0.5827302593 0 1.7025647633 0.1036929116 -0.6644962025 0 2.8514291856 -3.4458676854 0.4682036954 0 2.4573115478 1.2699480057 -0.4215649439 0 0.3308519235 0.3253090358 -0.7248200079 0 2.8819706832 -4.1719909716 1.8157446627 0 0.5465565362 2.5276695537 -0.3225307063 0 3.9593810537 1.2214720309 -0.3331209177 0 -1.4382617604 3.9473971271 0.1195173758 0 -3.4028721396 0.4295978656 -0.1350252628 0 -3.4328162941 -1.5105085131 -1.6702358991 0 -1.8692434457 3.4890738131 1.5168908558 0 3.2958841376 -1.2317804563 -1.1937817362 0 1.6841834543 -1.869255213 -1.4690577358 0 1.3287744522 -2.0218999511 1.019549985 0 2.9599557638 -1.444195461 1.2816836943 0 2.2144772502 -3.9989597758 -0.231861913 0 3.8574684905 -3.4359137493 0.0298723288 0 1.880841617 -4.2200952986 2.2545642297 0 3.2511221579 -5.1960508947 1.7109196727 0 3.5321632821 -3.6537935287 2.5281346283 0 4.3934488771 0.9435916794 -1.2988312742 0 4.2880886685 0.4753539462 0.3949845241 0 4.3418973587 2.1989891041 -0.043958153 0 0.6309978854 4.4616524569 0.1759543399 0 -1.6522174777 5.0099386933 -0.0204969721 0 -1.9974640056 3.4036228076 -0.6442890113 0 -4.4831648092 0.4979112818 -0.2716919324 0 -2.8905058539 1.1026292466 -0.8291403134 0 -3.1575233579 0.7138910289 0.8849928504 0 -4.5173877566 -1.4167771977 -1.7418094165 0 -2.9644888646 -0.9576944481 -2.4929513092 0 -3.1675558885 -2.563536607 -1.7365069578 0 -1.6320060385 2.4331324897 1.6607036667 0 -2.9468749557 3.6248114185 1.6503305237 0 -1.3553692682 4.064681692 2.291754117 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.511,-1.417,.1422;-.4796,-.7621,-1.0226;-1.2266,-.7695,1.4071;-1.3652,-2.843,-.0528;1.889,2.4646,-.2513;-.2692,1.4902,-.57;-3.0276,-.9757,-.3605;-.0169,3.7569,-.1419;2.2873,-1.281,-.7733;2.3322,-2.0109,.5827;1.7026,.1037,-.6645;2.8514,-3.4459,.4682;2.4573,1.2699,-.4216;.3309,.3253,-.7248;2.882,-4.172,1.8157;.5466,2.5277,-.3225;3.9594,1.2215,-.3331;-1.4383,3.9474,.1195;-3.4029,.4296,-.135;-3.4328,-1.5105,-1.6702;-1.8692,3.4891,1.5169;3.2959,-1.2318,-1.1938;1.6842,-1.8693,-1.4691;1.3288,-2.0219,1.0195;2.96,-1.4442,1.2817;2.2145,-3.999,-.2319;3.8575,-3.4359,.0299;1.8808,-4.2201,2.2546;3.2511,-5.1961,1.7109;3.5322,-3.6538,2.5281;4.3934,.9436,-1.2988;4.2881,.4754,.395;4.3419,2.199,-.044;.631,4.4617,.176;-1.6522,5.0099,-.0205;-1.9975,3.4036,-.6443;-4.4832,.4979,-.2717;-2.8905,1.1026,-.8291;-3.1575,.7139,.885;-4.5174,-1.4168,-1.7418;-2.9645,-.9577,-2.493;-3.1676,-2.5635,-1.7365;-1.632,2.4331,1.6607;-2.9469,3.6248,1.6503;-1.3554,4.0647,2.2918; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #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 bupirimate CONF5 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 635 A 614 A 614 962 635 85 85 2076.0638386106 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 -0.0519942963 0.000000 1.688078 0.000000 1.449160 2.542018 0.000000 1.446658 2.460689 2.539665 0.000000 5.175093 4.076356 4.787170 6.228931 0.000000 3.240543 2.306967 3.151505 4.499487 2.389328 0.000000 1.657567 2.641255 2.531915 2.518984 6.001665 3.705796 0.000000 5.392850 4.627276 4.934767 6.736859 2.305342 2.320567 5.613351 0.000000 3.909505 2.826183 4.167001 4.037324 3.802681 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1227,-2.0456,.2107;.1769,-.8629,-.9925;-.119,-1.385,1.4776;1.3113,-2.8299,-.0444;-.808,3.0236,-.2564;-1.4159,.7231,-.4733;-1.2005,-2.9647,-.1794;-2.9955,2.3502,.0194;2.3228,.9754,-.9369;3.0109,.5896,.3865;.887,1.3894,-.7417;4.4447,.0929,.1879;.4654,2.7142,-.505;-.1449,.4574,-.7075;5.1203,-.302,1.5038;-1.6988,2.015,-.2406;1.4455,3.8568,-.5131;-4.0123,1.3686,.3765;-2.5139,-2.3715,.1198;-1.1248,-3.6502,-1.4793;-3.8296,.783,1.7808;2.8848,1.781,-1.418;2.3581,.1185,-1.614;2.4234,-.1877,.885;3.008,1.4522,1.0644;4.4312,-.7684,-.4901;5.0345,.8715,-.3123;4.5633,-1.1006,2.0028;6.1411,-.6581,1.3392;5.17,.5481,2.192;1.8674,3.9954,-1.5137;2.2808,3.6653,.1655;.942,4.7746,-.2137;-3.1191,3.3047,.3209;-4.9828,1.8633,.2886;-3.9889,.572,-.3697;-3.2498,-3.1743,.054;-2.7656,-1.5693,-.5806;-2.5136,-1.9751,1.1319;-1.8788,-4.4387,-1.479;-1.3191,-2.9611,-2.3095;-.1437,-4.1045,-1.6;-2.8495,.3107,1.8713;-4.5982,.0317,1.9867;-3.9054,1.5645,2.542; 0.3114468 0.2533248 0.1598601 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= 614 RedAO= T EigKep= 1.21D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 2.93D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.00774739475 -1353.00774739 1 1.348494964145e+03 -7.323888472515e+03 2.546373916661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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 4.2316 292.99 0.0727 0.000 85 86 0.69610 -1352.85223803 2 Singlet-A 4.6828 264.76 0.0036 0.000 84 86 0.69954 3 Singlet-A 5.2515 236.09 0.0895 0.000 85 87 -0.29563 85 88 0.57976 85 89 0.22228 85 90 0.11747 4 Singlet-A 5.2671 235.39 0.2234 0.000 85 87 0.61097 85 88 0.27522 85 89 0.13236 5 Singlet-A 5.4877 225.93 0.0001 0.000 84 87 0.67958 84 90 0.10749 6 Singlet-A 5.5913 221.75 0.0122 0.000 83 86 -0.12472 85 88 -0.24991 85 89 0.49870 85 90 0.35438 85 94 0.15428 7 Singlet-A 5.6125 220.91 0.0171 0.000 83 86 0.64765 85 89 0.20471 85 90 -0.11275 8 Singlet-A 5.6230 220.50 0.0430 0.000 83 86 0.20864 85 87 0.11655 85 89 -0.33206 85 90 0.54762 85 93 -0.11207 9 Singlet-A 5.8470 212.05 0.0115 0.000 85 91 0.68997 10 Singlet-A 5.9753 207.49 0.0078 0.000 85 92 0.66748 85 94 0.11857 PT14310S 2022-07-19T17:36:53.000 -89.10296 -19.17958 -19.14177 -19.13822 -14.37126 -14.33645 -14.31476 -14.30923 -10.28151 -10.27869 -10.23286 -10.21818 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0.13108 0.13896 0.14405 0.14722 0.14942 0.15307 0.15637 0.15781 0.16246 0.16410 0.16984 0.17107 0.17463 0.17572 0.17919 0.18210 0.18876 0.19151 0.19183 0.19408 0.19902 0.19995 0.20371 0.20590 0.20942 0.21057 0.21250 0.21620 0.21867 0.22021 0.22406 0.22510 0.22896 0.23133 0.23953 0.24105 0.24200 0.24505 0.24887 0.25054 0.25302 0.25634 0.25995 0.26302 0.26563 0.27012 0.27494 0.27691 0.28085 0.28357 0.28516 0.29180 0.29351 0.29647 0.29917 0.30127 0.30533 0.30641 0.31081 0.31557 0.31720 0.32049 0.32906 0.33244 0.33408 0.33685 0.34115 0.34436 0.34997 0.35077 0.35292 0.36551 0.37280 0.37675 0.38029 0.38338 0.38598 0.39071 0.39475 0.39870 0.40461 0.41164 0.41831 0.42042 0.42795 0.42822 0.43404 0.43801 0.44896 0.45525 0.45806 0.46228 0.46972 0.47911 0.48414 0.48778 0.50147 0.50629 0.51450 0.52150 0.53039 0.53518 0.54528 0.54711 0.55272 0.56087 0.56611 0.57038 0.57905 0.58512 0.58627 0.59352 0.59777 0.60915 0.61409 0.62470 0.63172 0.64048 0.64184 0.65091 0.65696 0.65894 0.66052 0.66663 0.66911 0.67509 0.67999 0.68734 0.69076 0.69492 0.69716 0.70088 0.70460 0.71161 0.71622 0.72000 0.72200 0.72975 0.73139 0.73760 0.74293 0.75658 0.75943 0.76608 0.77168 0.77593 0.78329 0.78791 0.79626 0.79962 0.81710 0.82183 0.82475 0.82697 0.85008 0.85332 0.85486 0.86230 0.87757 0.88233 0.89687 0.90073 0.91224 0.91757 0.92945 0.93724 0.95034 0.95587 0.96456 0.97277 0.97902 0.98578 0.99530 0.99849 1.01044 1.01759 1.02653 1.03682 1.03984 1.04897 1.05482 1.07160 1.07409 1.08334 1.09732 1.10129 1.10522 1.11084 1.12721 1.13446 1.15685 1.17064 1.17510 1.19016 1.19197 1.20303 1.22230 1.22574 1.24233 1.24533 1.25733 1.26089 1.27508 1.28245 1.28961 1.29747 1.32752 1.33240 1.33413 1.35676 1.36491 1.36812 1.38427 1.39260 1.40508 1.42363 1.43648 1.44571 1.45665 1.45858 1.47010 1.47105 1.48146 1.48862 1.49752 1.50611 1.52109 1.52649 1.53226 1.53961 1.54431 1.55431 1.56266 1.56776 1.57287 1.57836 1.58687 1.58808 1.59379 1.60016 1.61259 1.61499 1.62252 1.62331 1.62741 1.63054 1.63593 1.63803 1.64497 1.65320 1.65858 1.66403 1.67733 1.68398 1.69378 1.69868 1.70980 1.70997 1.72210 1.73140 1.74229 1.74824 1.75091 1.75560 1.76265 1.77413 1.77703 1.78147 1.79875 1.80003 1.81900 1.82851 1.83606 1.83785 1.85444 1.85789 1.86535 1.88547 1.90141 1.90228 1.92930 1.93037 1.94803 1.95313 1.95987 1.97774 1.98787 1.99694 2.00961 2.01675 2.03506 2.03830 2.05131 2.06308 2.07004 2.08222 2.09580 2.10849 2.11242 2.11857 2.13103 2.13989 2.14418 2.17511 2.18369 2.18691 2.19233 2.21675 2.23120 2.24248 2.25241 2.29093 2.29482 2.32344 2.32721 2.33056 2.34144 2.34954 2.38061 2.38437 2.39507 2.41367 2.41918 2.42610 2.44165 2.45170 2.46467 2.47374 2.48486 2.49310 2.50627 2.50988 2.51674 2.52676 2.52994 2.54072 2.54570 2.55073 2.55814 2.56246 2.56937 2.57631 2.58157 2.58883 2.59164 2.59719 2.60721 2.61237 2.62319 2.62368 2.63810 2.64497 2.65068 2.66146 2.67206 2.67847 2.68126 2.69768 2.70587 2.71446 2.72100 2.72916 2.73283 2.73577 2.74770 2.75019 2.77233 2.78967 2.79211 2.79819 2.81365 2.81554 2.82081 2.83310 2.83912 2.85165 2.85832 2.86729 2.87656 2.88688 2.89984 2.90182 2.91202 2.92681 2.93122 2.94000 2.95194 2.96927 2.98447 2.98869 2.99308 2.99834 3.02069 3.03288 3.04998 3.06640 3.08546 3.09932 3.11984 3.14012 3.16634 3.16947 3.21488 3.25333 3.28055 3.29515 3.29760 3.39075 3.41216 3.45663 3.46146 3.49054 3.53977 3.55120 3.59715 3.62574 3.67539 3.68424 3.70176 3.76095 3.77087 3.78292 3.78434 3.79898 3.80173 3.81032 3.81884 3.82242 3.83009 3.84231 3.85405 3.88146 3.89093 3.96610 3.97961 4.00056 4.00723 4.01871 4.04429 4.11024 4.21696 4.21947 4.25857 4.34461 4.39072 4.42692 4.43245 4.57879 4.78137 4.78866 4.87312 5.02648 5.08903 5.10985 5.11493 5.14236 5.18605 5.20959 5.25425 5.31015 5.33861 5.70045 8.20353 17.32976 17.42906 17.55102 23.71254 23.86163 23.88542 23.90347 23.91134 23.91755 23.92631 23.93603 23.94894 23.97685 23.98188 23.99877 24.09750 35.44071 35.58684 35.71448 35.72506 49.87814 49.91012 49.95882 189.31433 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.477198 -0.072948 -0.153010 -0.151813 -0.082631 -0.094218 -0.273520 -0.227194 -1.631287 0.099337 1.496216 -0.360521 -0.167298 -0.254510 -0.597070 0.023843 -0.531426 -0.152166 -0.398528 -0.355303 -0.384059 0.143059 0.183989 0.168516 0.121438 0.147037 0.129796 0.141725 0.136574 0.130333 0.169171 0.159159 0.164168 0.269301 0.143441 0.139842 0.146811 0.176944 0.181726 0.149471 0.170756 0.186237 0.158569 0.134525 0.138321 -0.00000 -3.1961 0.7011 -1.3736 3.5487 -122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037 8.9681 -0.5604 -8.4077 10.4729 -3.1908 7.0037 -65.9865 -35.0509 -7.3577 -34.5336 10.9299 9.0124 -4.2910 -10.0651 -15.6066 -15.3437 -5030.1192 -3718.3998 -820.4964 -58.5029 -64.4406 92.7214 96.4197 -9.2253 16.9761 -1391.7233 -1021.6858 -746.4790 31.2172 -15.7520 6.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum bupirimateCONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.0077474 RMSD=3.801e-09 PG=C01 [X(C13H24N4O3S1)] 0 -1.5110169716 -1.4170062264 0.1422348523 0 -0.479598995 -0.7621139799 -1.0226251533 0 -1.2266271503 -0.7695427012 1.4071376682 0 -1.3651765915 -2.8430199253 -0.0527925107 0 1.8889850812 2.4645788427 -0.2513005749 0 -0.2692406064 1.4902058551 -0.5699634728 0 -3.0275877582 -0.9756778552 -0.3605288641 0 -0.0169071657 3.7569424956 -0.1418719316 0 2.2873369241 -1.280977994 -0.7733179443 0 2.3321773003 -2.0108720114 0.5827302593 0 1.7025647633 0.1036929116 -0.6644962025 0 2.8514291856 -3.4458676854 0.4682036954 0 2.4573115478 1.2699480057 -0.4215649439 0 0.3308519235 0.3253090358 -0.7248200079 0 2.8819706832 -4.1719909716 1.8157446627 0 0.5465565362 2.5276695537 -0.3225307063 0 3.9593810537 1.2214720309 -0.3331209177 0 -1.4382617604 3.9473971271 0.1195173758 0 -3.4028721396 0.4295978656 -0.1350252628 0 -3.4328162941 -1.5105085131 -1.6702358991 0 -1.8692434457 3.4890738131 1.5168908558 0 3.2958841376 -1.2317804563 -1.1937817362 0 1.6841834543 -1.869255213 -1.4690577358 0 1.3287744522 -2.0218999511 1.019549985 0 2.9599557638 -1.444195461 1.2816836943 0 2.2144772502 -3.9989597758 -0.231861913 0 3.8574684905 -3.4359137493 0.0298723288 0 1.880841617 -4.2200952986 2.2545642297 0 3.2511221579 -5.1960508947 1.7109196727 0 3.5321632821 -3.6537935287 2.5281346283 0 4.3934488771 0.9435916794 -1.2988312742 0 4.2880886685 0.4753539462 0.3949845241 0 4.3418973587 2.1989891041 -0.043958153 0 0.6309978854 4.4616524569 0.1759543399 0 -1.6522174777 5.0099386933 -0.0204969721 0 -1.9974640056 3.4036228076 -0.6442890113 0 -4.4831648092 0.4979112818 -0.2716919324 0 -2.8905058539 1.1026292466 -0.8291403134 0 -3.1575233579 0.7138910289 0.8849928504 0 -4.5173877566 -1.4167771977 -1.7418094165 0 -2.9644888646 -0.9576944481 -2.4929513092 0 -3.1675558885 -2.563536607 -1.7365069578 0 -1.6320060385 2.4331324897 1.6607036667 0 -2.9468749557 3.6248114185 1.6503305237 0 -1.3553692682 4.064681692 2.291754117 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.511,-1.417,.1422;-.4796,-.7621,-1.0226;-1.2266,-.7695,1.4071;-1.3652,-2.843,-.0528;1.889,2.4646,-.2513;-.2692,1.4902,-.57;-3.0276,-.9757,-.3605;-.0169,3.7569,-.1419;2.2873,-1.281,-.7733;2.3322,-2.0109,.5827;1.7026,.1037,-.6645;2.8514,-3.4459,.4682;2.4573,1.2699,-.4216;.3309,.3253,-.7248;2.882,-4.172,1.8157;.5466,2.5277,-.3225;3.9594,1.2215,-.3331;-1.4383,3.9474,.1195;-3.4029,.4296,-.135;-3.4328,-1.5105,-1.6702;-1.8692,3.4891,1.5169;3.2959,-1.2318,-1.1938;1.6842,-1.8693,-1.4691;1.3288,-2.0219,1.0195;2.96,-1.4442,1.2817;2.2145,-3.999,-.2319;3.8575,-3.4359,.0299;1.8808,-4.2201,2.2546;3.2511,-5.1961,1.7109;3.5322,-3.6538,2.5281;4.3934,.9436,-1.2988;4.2881,.4754,.395;4.3419,2.199,-.044;.631,4.4617,.176;-1.6522,5.0099,-.0205;-1.9975,3.4036,-.6443;-4.4832,.4979,-.2717;-2.8905,1.1026,-.8291;-3.1575,.7139,.885;-4.5174,-1.4168,-1.7418;-2.9645,-.9577,-2.493;-3.1676,-2.5635,-1.7365;-1.632,2.4331,1.6607;-2.9469,3.6248,1.6503;-1.3554,4.0647,2.2918; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #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 bupirimate CONF5 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1169 A 1043 A 1043 1496 1169 85 85 2076.0638386106 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 -0.0519942963 0.000000 1.688078 0.000000 1.449160 2.542018 0.000000 1.446658 2.460689 2.539665 0.000000 5.175093 4.076356 4.787170 6.228931 0.000000 3.240543 2.306967 3.151505 4.499487 2.389328 0.000000 1.657567 2.641255 2.531915 2.518984 6.001665 3.705796 0.000000 5.392850 4.627276 4.934767 6.736859 2.305342 2.320567 5.613351 0.000000 3.909505 2.826183 4.167001 4.037324 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1227,-2.0456,.2107;.1769,-.8629,-.9925;-.119,-1.385,1.4776;1.3113,-2.8299,-.0444;-.808,3.0236,-.2564;-1.4159,.7231,-.4733;-1.2005,-2.9647,-.1794;-2.9955,2.3502,.0194;2.3228,.9754,-.9369;3.0109,.5896,.3865;.887,1.3894,-.7417;4.4447,.0929,.1879;.4654,2.7142,-.505;-.1449,.4574,-.7075;5.1203,-.302,1.5038;-1.6988,2.015,-.2406;1.4455,3.8568,-.5131;-4.0123,1.3686,.3765;-2.5139,-2.3715,.1198;-1.1248,-3.6502,-1.4793;-3.8296,.783,1.7808;2.8848,1.781,-1.418;2.3581,.1185,-1.614;2.4234,-.1877,.885;3.008,1.4522,1.0644;4.4312,-.7684,-.4901;5.0345,.8715,-.3123;4.5633,-1.1006,2.0028;6.1411,-.6581,1.3392;5.17,.5481,2.192;1.8674,3.9954,-1.5137;2.2808,3.6653,.1655;.942,4.7746,-.2137;-3.1191,3.3047,.3209;-4.9828,1.8633,.2886;-3.9889,.572,-.3697;-3.2498,-3.1743,.054;-2.7656,-1.5693,-.5806;-2.5136,-1.9751,1.1319;-1.8788,-4.4387,-1.479;-1.3191,-2.9611,-2.3095;-.1437,-4.1045,-1.6;-2.8495,.3107,1.8713;-4.5982,.0317,1.9867;-3.9054,1.5645,2.542; 0.3114468 0.2533248 0.1598601 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= 1043 RedAO= T EigKep= 1.94D-06 NBF= 1043 NBsUse= 1041 1.00D-06 EigRej= 7.67D-07 NBFU= 1041 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= 1155 1155 1155 1155 1155 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.01398791603 -1353.12807455822 -0.114086642196 -1353.12307010417 0.005004454054 -1353.13138928607 -0.008319181904 -1353.13158410276 -0.000194816689 -1353.13160914785 -0.000025045086 -1353.13161206636 -0.000002918510 -1353.13161242295 -0.000000356588 -1353.13161247530 -0.000000052351 -1353.13161247706 -0.000000001759 -1353.13161247716 -0.000000000105 -1353.13161247733 -0.000000000165 -1353.13161248 12 1.348062196971e+03 -7.324360948593e+03 2.547155294831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321867357 LenY= 11320499627 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.86863 2.87287 2.87730 2.88981 2.90549 2.90951 2.91448 2.91970 2.92781 2.93886 2.94097 2.94562 2.95072 2.96496 2.96741 2.97191 2.97546 2.98550 2.98850 3.00353 3.01110 3.02295 3.02934 3.03269 3.04670 3.05365 3.06137 3.07370 3.08189 3.08492 3.09212 3.10244 3.11338 3.11903 3.12819 3.14294 3.14558 3.15312 3.16101 3.16658 3.18301 3.19121 3.19580 3.20338 3.21660 3.21945 3.22929 3.23387 3.24229 3.24858 3.25516 3.26050 3.26272 3.26987 3.27283 3.27545 3.29179 3.30030 3.30305 3.31077 3.31362 3.31655 3.32291 3.33405 3.33740 3.34284 3.34740 3.35767 3.36952 3.37962 3.38895 3.39282 3.39835 3.41095 3.41966 3.43736 3.45929 3.46509 3.47091 3.49385 3.50362 3.52495 3.52763 3.52909 3.54198 3.54848 3.55238 3.55728 3.56223 3.56559 3.57571 3.58392 3.58815 3.59836 3.60541 3.61253 3.62369 3.63619 3.64608 3.66805 3.67058 3.67688 3.68249 3.68546 3.69740 3.70206 3.70796 3.72027 3.72783 3.73772 3.74443 3.75476 3.76462 3.76878 3.78389 3.79420 3.80426 3.82205 3.83205 3.83900 3.84819 3.85278 3.87258 3.87770 3.88521 3.91876 3.92084 3.92692 3.93876 3.94532 3.95375 3.96087 3.96489 3.97539 3.98603 3.99595 4.02531 4.02988 4.03807 4.05258 4.07486 4.08795 4.10959 4.12272 4.13420 4.14121 4.15331 4.15692 4.16415 4.18351 4.18937 4.19884 4.20977 4.21648 4.21846 4.23517 4.25530 4.25868 4.27750 4.28555 4.29263 4.29842 4.30965 4.31117 4.31286 4.32216 4.32817 4.32876 4.33656 4.33947 4.34462 4.35659 4.36198 4.36758 4.38247 4.38485 4.39237 4.39784 4.40188 4.40535 4.42124 4.42409 4.43486 4.43841 4.45553 4.46653 4.47732 4.48582 4.49147 4.49856 4.51239 4.51385 4.52181 4.52685 4.53410 4.54751 4.55248 4.55685 4.56903 4.57429 4.58125 4.59068 4.59942 4.60930 4.61987 4.62798 4.62818 4.64299 4.65112 4.65642 4.65726 4.67042 4.67911 4.68377 4.69625 4.70027 4.71265 4.73603 4.75140 4.75843 4.76135 4.78185 4.78792 4.80574 4.82490 4.83407 4.84807 4.85931 4.86466 4.89223 4.89649 4.92029 4.92721 4.94199 4.94949 4.95799 4.96621 5.00468 5.01726 5.04539 5.05483 5.06927 5.07489 5.09289 5.10761 5.11784 5.14382 5.15796 5.17294 5.18588 5.23694 5.24561 5.25704 5.28213 5.29002 5.30132 5.33542 5.36030 5.37871 5.39350 5.41978 5.43476 5.44873 5.45550 5.47286 5.51698 5.52767 5.54821 5.55463 5.57771 5.58500 5.58770 5.62134 5.67140 5.69407 5.73781 5.74978 5.75284 5.76326 5.76985 5.77796 5.78937 5.79633 5.79987 5.80364 5.80446 5.80954 5.81725 5.83603 5.84236 5.84653 5.85633 5.87272 5.89359 5.89884 5.93517 5.96497 5.97757 6.02800 6.05073 6.07846 6.20093 6.26375 6.37326 6.41675 6.54355 6.63297 6.67134 6.77683 7.05668 7.15915 7.17340 7.19921 7.21004 7.22162 7.24383 7.25111 7.27102 7.29296 7.31745 7.32005 7.32739 7.33523 7.36593 7.37342 7.37558 7.38392 7.39620 7.42565 7.43786 7.46103 7.50004 7.51085 7.55144 7.58802 7.59964 7.62649 7.63760 7.66425 7.68634 7.71579 7.73075 7.75931 7.79105 7.80854 7.88441 7.89579 7.91964 7.92190 7.93241 7.94039 7.94600 7.98157 8.02655 8.04289 8.07597 8.08266 8.08505 8.09221 8.12275 8.14816 8.20090 8.21861 8.25654 8.26600 8.27301 8.29495 8.34475 8.39635 8.41968 8.49093 8.56844 8.64130 8.68243 8.88051 9.24420 10.38847 10.40247 10.41684 10.46718 10.50826 10.51941 10.60409 10.62118 10.65682 10.74990 10.75927 10.82695 10.97103 11.00009 11.16927 11.17431 11.24910 11.41543 11.48128 11.71444 14.35301 14.36046 14.38200 14.40873 14.44159 14.45775 14.46729 14.48136 14.50755 14.54821 14.64293 14.67148 14.69102 14.82133 15.04081 17.80530 17.98876 18.25463 24.27303 24.29885 24.31768 24.32874 24.39157 24.42977 24.47389 24.51422 24.53602 24.65817 25.19893 25.21537 25.53638 35.85494 36.13541 36.33073 36.40883 50.08120 50.18373 50.28549 190.32722 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.165861 -0.669939 -0.503511 -0.590814 -1.132290 -0.968072 -0.692955 -0.881513 -0.238319 -0.595120 0.228061 -0.104775 0.548734 0.957364 -0.567543 1.220419 -0.481299 0.058708 -0.131670 -0.100983 -0.388992 0.136361 0.157831 0.210277 0.147832 0.147238 0.137082 0.155745 0.137051 0.146234 0.180379 0.176867 0.151558 0.224263 0.130920 0.153834 0.144894 0.188669 0.176615 0.145140 0.162683 0.177436 0.204708 0.135396 0.139633 -0.00000 -3.1074 0.6777 -1.3832 3.4682 -121.8572 -131.0138 -138.4132 9.9602 -3.1854 6.8824 8.5709 -0.5858 -7.9851 9.9602 -3.1854 6.8824 -64.7848 -37.1375 -7.1286 -33.6170 10.2124 8.3977 -4.4656 -10.5257 -15.0404 -14.4940 -5036.5717 -3705.3581 -816.4927 -61.7034 -63.4337 86.4724 91.5392 -9.3127 15.8173 -1389.7121 -1020.5585 -745.0681 29.6815 -16.0905 5.8342 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2022-07-19T00:00:00.000 0 Single Point bupirimate CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.1316125 RMSD=4.589e-09 Dipole=-0.5200279,1.0996682,-0.6181698 Quadrupole=9.0675244,-3.1704886,-5.8970358,-5.12704,3.6510457,4.6376842 PG=C01 [X(C13H24N4O3S1)] 0 -1.5110169716 -1.4170062264 0.1422348523 0 -0.479598995 -0.7621139799 -1.0226251533 0 -1.2266271503 -0.7695427012 1.4071376682 0 -1.3651765915 -2.8430199253 -0.0527925107 0 1.8889850812 2.4645788427 -0.2513005749 0 -0.2692406064 1.4902058551 -0.5699634728 0 -3.0275877582 -0.9756778552 -0.3605288641 0 -0.0169071657 3.7569424956 -0.1418719316 0 2.2873369241 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