Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization florasulam CONF32 octanol EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 91 91 584 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C12H8F3N5O3S)] C1[X(C12H8F3N5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 351.2203095999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7529,.4579,-2.0138;-3.1493,-3.3009,-.2939;1.2681,-1.4848,1.0229;4.0245,1.436,-1.3532;1.0045,1.8529,-1.738;.5014,-.0381,-3.3468;-2.8938,1.6354,1.7708;-2.1244,.0575,.3731;2.0178,-.4079,-1.417;-1.1522,.8126,-.1459;-1.1706,-1.2366,-1.1119;-3.9154,-.4248,1.7359;-.6376,-.0158,-1.0156;-2.1279,-1.179,-.2128;2.6145,-.023,-.2011;-3.0288,.4148,1.3358;-3.1064,-2.0852,.2396;2.2401,-.5695,1.0212;3.6343,.9216,-.1903;-3.9645,-1.6705,1.2015;2.8409,-.2084,2.2081;4.254,1.3193,.9763;3.8477,.7451,2.1718;-3.823,2.0914,2.761;2.0042,-1.3976,-1.6491;-4.734,-2.3315,1.5803;2.5262,-.6598,3.1394;5.0442,2.0574,.9491;4.3272,1.0442,3.0938;-3.7309,1.5127,3.6793;-4.8466,2.037,2.3924;-3.5575,3.1266,2.9523; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880147/Gau-14185.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880147/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 florasulam CONF32 octanol 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 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.444 1.4443 1.6449 1.776 1.3283 1.3351 1.3301 1.3028 1.4324 1.3359 1.3683 1.3684 1.4081 1.0166 1.3068 1.3356 1.3146 1.2849 1.3564 1.4083 1.3903 1.3901 1.3541 1.3784 1.3795 1.0829 1.3872 1.0817 1.3871 1.0817 1.0815 1.0894 1.0893 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.5693 107.7729 106.6596 106.7364 106.9053 104.9371 117.5027 110.2667 127.3466 122.3801 119.6876 114.7928 117.9646 100.7661 101.6143 120.1564 120.8891 121.0474 118.0498 109.3019 116.4688 134.2289 122.522 120.2233 117.2467 114.2709 125.4311 120.2978 118.8382 123.0338 118.1278 117.8142 119.7239 122.4593 118.1115 119.7414 122.1414 122.5635 116.6503 120.7859 118.2832 120.3491 121.3674 118.5529 120.2417 121.2034 121.3125 119.3111 119.3761 111.0285 111.0906 105.4682 109.764 109.7081 109.6945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 29 37.7641 -173.1522 171.1331 -39.7833 -75.6325 73.4512 -5.7057 175.669 -138.4113 42.9634 108.4736 -70.1518 178.7463 -1.1336 63.2076 -59.2417 -178.0253 0.3094 -178.767 -0.2052 -179.9886 178.9253 -0.858 -0.0648 179.8219 -179.0388 0.8478 94.1105 -86.9414 -54.0129 124.9353 -179.0062 -0.3407 178.8888 0.2255 -0.0013 179.728 179.5739 -0.2993 -0.183 179.9968 -179.762 0.3672 0.5233 -179.3474 -0.5593 178.8601 -179.537 -0.1176 -0.3211 -179.4495 178.6813 -0.4471 -179.7272 0.0858 0.1378 179.9508 179.9807 -0.2407 0.572 -179.6494 -178.5866 0.9188 0.5279 -179.9667 -0.4861 179.7125 179.7377 -0.0637 -0.0465 179.7547 -179.5469 0.2543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 608 A 584 A 942 608 2361.1156352511 32 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= 584 RedAO= T EigKep= 1.14D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.67D-07 NBFU= 583 Berny optimization. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00574 0.01228 0.01560 0.01742 0.02002 0.02032 0.02209 0.02255 0.02260 0.02288 0.02296 0.02303 0.02320 0.02325 0.02351 0.02407 0.02428 0.02553 0.02575 0.02679 0.02869 0.02904 0.02973 0.03993 0.10273 0.10810 0.10932 0.11355 0.13737 0.14301 0.15143 0.15924 0.16001 0.16004 0.16024 0.16048 0.16203 0.19150 0.22003 0.22468 0.23340 0.23540 0.23829 0.24281 0.24867 0.24968 0.24997 0.25000 0.25023 0.25055 0.25163 0.25405 0.26260 0.26977 0.28190 0.32302 0.34563 0.34892 0.35303 0.35662 0.35775 0.35793 0.35826 0.36205 0.39016 0.42505 0.43318 0.43455 0.44074 0.44886 0.45095 0.47485 0.47710 0.48292 0.48419 0.49575 0.51487 0.52443 0.53764 0.55964 0.58314 0.58977 0.59842 0.60199 0.63901 0.66801 0.71004 0.94679 0.98579 -2.61871272e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.75000 2.75232 3.18214 3.40186 2.53892 2.56184 2.54754 2.48504 2.74627 2.56784 2.61658 2.60711 2.68615 1.92536 2.49646 2.54403 2.51265 2.45193 2.58045 2.66495 2.63970 2.63791 2.57463 2.60972 2.61552 2.04741 2.63507 2.04564 2.63314 2.04569 2.04683 2.06055 2.06039 2.05446 2.13206 1.87501 1.87103 1.85220 1.88398 1.82781 2.05032 1.91908 2.22886 2.13524 2.06958 1.92986 2.00762 1.75661 1.77535 2.08870 2.08265 2.13083 2.06456 1.90913 2.02561 2.34843 2.13108 2.11713 2.03497 1.99052 2.18956 2.10310 2.07795 2.13312 2.07211 2.04689 2.08725 2.14903 2.06731 2.08007 2.13573 2.14159 2.04233 2.09927 2.06146 2.08985 2.13183 2.07282 2.08316 2.12718 2.11224 2.08562 2.08532 1.91948 1.92025 1.82449 1.92995 1.93365 1.93348 0.86991 -3.04007 -3.10630 -0.73309 -1.11571 1.25751 -0.50067 2.75167 -2.82734 0.42500 1.48775 -1.54310 -3.13646 0.00064 1.06325 -1.06676 3.13975 0.00007 3.13761 0.00590 -3.13979 -3.13190 0.00560 -0.00310 -3.14045 3.13398 -0.00337 1.63401 -1.50551 -0.70654 2.43712 -3.04142 -0.00637 3.04186 0.00991 -0.00879 3.13796 -3.13699 -0.00016 0.00110 -3.14097 3.13983 -0.00451 -0.00718 3.13166 -0.00070 3.13362 3.13892 -0.00995 -0.01754 3.13657 3.12602 -0.00307 3.14012 -0.00097 0.00137 -3.13973 -3.13198 -0.00051 0.01704 -3.13467 -3.12079 0.01365 0.00821 -3.14054 -0.01135 3.13392 3.14062 0.00271 -0.00078 3.13714 -3.13502 0.00289 -0.00002 -0.00003 -0.00001 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0.00004 0.00022 -0.00015 -0.00015 -0.00015 -0.00024 0.00008 0.00018 0.00018 -0.00011 -0.00011 -0.00015 -0.00033 0.00020 0.00002 -0.00000 -0.00002 -0.00029 -0.00031 0.00001 0.00023 0.00010 -0.00013 -0.00004 -0.00004 -0.00016 0.00004 -0.00001 -0.00005 0.00010 0.00014 0.00010 0.00013 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00008 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 2.74998 2.75228 3.18206 3.40186 2.53890 2.56183 2.54752 2.48499 2.74632 2.56789 2.61658 2.60707 2.68614 1.92536 2.49643 2.54403 2.51265 2.45197 2.58041 2.66494 2.63970 2.63792 2.57466 2.60972 2.61552 2.04741 2.63508 2.04563 2.63314 2.04569 2.04683 2.06054 2.06038 2.05446 2.13206 1.87500 1.87100 1.85220 1.88397 1.82788 2.05032 1.91906 2.22883 2.13528 2.06966 1.92995 2.00767 1.75660 1.77535 2.08870 2.08263 2.13086 2.06458 1.90914 2.02560 2.34843 2.13108 2.11712 2.03498 1.99056 2.18954 2.10307 2.07797 2.13313 2.07209 2.04690 2.08725 2.14902 2.06731 2.08008 2.13573 2.14161 2.04234 2.09924 2.06146 2.08987 2.13181 2.07282 2.08319 2.12716 2.11225 2.08562 2.08532 1.91946 1.92023 1.82448 1.92998 1.93367 1.93350 0.86982 -3.03989 -3.10639 -0.73292 -1.11579 1.25769 -0.50075 2.75135 -2.82738 0.42472 1.48768 -1.54341 -3.13643 0.00086 1.06310 -1.06691 3.13959 -0.00017 3.13769 0.00608 -3.13961 -3.13201 0.00549 -0.00326 -3.14078 3.13418 -0.00335 1.63401 -1.50553 -0.70684 2.43681 -3.04142 -0.00614 3.04196 0.00978 -0.00883 3.13792 -3.13714 -0.00011 0.00109 -3.14103 3.13992 -0.00437 -0.00709 3.13180 -0.00069 3.13362 3.13894 -0.00993 -0.01749 3.13657 3.12604 -0.00308 3.14008 -0.00097 0.00129 -3.13977 -3.13201 -0.00053 0.01703 -3.13468 -3.12082 0.01362 0.00822 -3.14053 -0.01134 3.13392 3.14063 0.00270 -0.00078 3.13714 -3.13503 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001175 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.300914e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.4552 1.4565 1.6839 1.8002 1.3435 1.3557 1.3481 1.315 1.4533 1.3588 1.3846 1.3796 1.4214 1.0189 1.3211 1.3462 1.3296 1.2975 1.3655 1.4102 1.3969 1.3959 1.3624 1.381 1.3841 1.0834 1.3944 1.0825 1.3934 1.0825 1.0831 1.0904 1.0903 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.1578 107.4301 107.2021 106.1232 107.9442 104.7258 117.475 109.9552 127.7041 122.3403 118.5783 110.573 115.0283 100.6461 101.72 119.6739 119.3272 122.0874 118.2906 109.3851 116.0592 134.5552 122.102 121.3027 116.5952 114.0483 125.4523 120.4989 119.0578 122.2189 118.7231 117.2779 119.5906 123.1302 118.4483 119.1794 122.3685 122.7038 117.017 120.2792 118.113 119.7396 122.1447 118.7639 119.3563 121.8785 121.0224 119.4972 119.4801 109.9783 110.0223 104.5358 110.5778 110.79 110.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 49.8419 -174.1831 -177.9777 -42.0027 -63.9252 72.0498 -28.6862 157.6589 -161.9946 24.3505 85.2417 -88.4132 -179.706 0.0366 60.9199 -61.1208 179.8944 0.0041 179.7718 0.3379 -179.8967 -179.4446 0.3208 -0.1779 -179.9345 179.5637 -0.1929 93.6219 -86.2595 -40.482 139.6366 -174.2608 -0.3649 174.2857 0.5678 -0.5038 179.7919 -179.7361 -0.0089 0.0631 -179.9644 179.8988 -0.2584 -0.4116 179.4311 -0.0399 179.5434 179.8468 -0.5699 -1.0048 179.712 179.1076 -0.1756 179.9158 -0.0558 0.0783 -179.8933 -179.4494 -0.0293 0.9765 -179.6034 -178.8078 0.7818 0.4704 -179.94 -0.6501 179.5606 179.9445 0.1552 -0.0447 179.7447 -179.6235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338501264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7529,.4579,-2.0138;-3.1493,-3.3009,-.2939;1.2681,-1.4848,1.0229;4.0245,1.436,-1.3532;1.0045,1.8528,-1.738;.5014,-.0381,-3.3468;-2.8938,1.6354,1.7708;-2.1244,.0575,.3731;2.0178,-.4079,-1.4171;-1.1522,.8126,-.1459;-1.1706,-1.2366,-1.1119;-3.9154,-.4248,1.7359;-.6376,-.0158,-1.0157;-2.1279,-1.179,-.2128;2.6145,-.023,-.2011;-3.0288,.4148,1.3358;-3.1064,-2.0852,.2396;2.2401,-.5695,1.0212;3.6343,.9216,-.1903;-3.9645,-1.6705,1.2015;2.8409,-.2084,2.2081;4.254,1.3193,.9763;3.8477,.7452,2.1718;-3.823,2.0914,2.761;2.0042,-1.3976,-1.6491;-4.734,-2.3315,1.5803;2.5262,-.6598,3.1394;5.0442,2.0574,.9491;4.3272,1.0442,3.0938;-3.7309,1.5127,3.6793;-4.8466,2.037,2.3924;-3.5575,3.1266,2.9523; 0.000000 5.684597 0.000000 3.641576 4.954372 0.000000 3.477983 8.661674 4.666331 0.000000 1.444027 6.775043 4.339610 3.072880 0.000000 1.444330 5.770153 4.666353 4.308053 2.533139 0.000000 5.385939 5.356817 5.255198 7.593599 5.249351 6.365357 0.000000 3.759854 3.574091 3.782850 6.533720 4.179710 4.554284 2.243993 0.000000 1.644892 6.027435 2.770353 2.725994 2.498192 2.481946 6.201713 4.536367 0.000000 2.691605 4.575123 3.535894 5.352127 2.875495 3.701935 2.717263 1.335910 3.626951 0.000000 2.717489 2.974225 3.250563 5.847237 3.829842 3.037593 4.418999 2.188463 3.308413 2.265587 0.000000 6.052543 3.602693 5.338675 8.720561 6.439058 6.744805 2.299826 2.301690 6.718971 3.564765 4.037726 0.000000 1.776005 4.197888 3.153635 4.894556 2.590341 2.594632 3.947285 2.035803 2.714012 1.306764 1.335599 4.299163 0.000000 3.771259 2.356339 3.626756 6.781682 4.618493 4.247014 3.527360 1.368277 4.385374 2.218822 1.314568 2.749865 2.053985 0.000000 2.642471 6.631380 2.334060 2.333259 2.910871 3.789542 6.081155 4.774229 1.408094 3.858736 4.077914 6.823030 3.352551 4.881294 0.000000 5.052089 4.059208 4.708558 7.617330 5.271063 5.881731 1.302791 1.368432 5.807196 2.423891 3.488754 1.284924 3.381253 2.397967 5.865260 0.000000 5.141960 1.328329 4.484458 8.110852 6.026499 5.483573 4.028963 2.360755 5.640481 3.516366 2.508789 2.377089 3.457369 1.408290 6.097191 2.730886 0.000000 3.532516 6.183524 1.335132 3.583872 3.874011 4.731277 5.637402 4.456640 2.453716 3.844512 4.077743 6.198550 3.568809 4.579700 1.390317 5.369293 5.611877 0.000000 3.441303 7.991130 3.586298 1.330128 3.190406 4.549653 6.853595 5.850348 2.426048 4.787998 5.347360 7.907058 4.450709 6.133206 1.390102 6.854441 7.393431 2.373819 0.000000 6.092826 2.357779 5.238939 8.944337 6.763549 6.580017 3.521257 2.656713 6.651205 3.986243 3.653218 1.356393 4.326937 2.369584 6.925660 2.289525 1.354105 6.304064 8.148476 0.000000 4.756936 7.190689 2.346831 4.097368 4.815968 6.029869 6.039692 5.300178 3.722798 4.746473 5.307694 6.776240 4.746530 5.611751 2.426961 5.966824 6.539678 1.378422 2.767496 7.033036 0.000000 4.684015 8.818649 4.096413 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4198,-1.8952,-.7284;-3.8939,-2.124,1.4806;.553,.2947,2.063;4.3668,.0621,-.6862;1.9529,-1.2825,-1.9359;1.3836,-3.3393,-.5428;-2.1593,2.1381,-1.34;-1.822,.0722,-.4857;2.2876,-1.2777,.5759;-.5573,-.0644,-.9634;-1.1726,-1.9233,.2238;-3.8597,1.1301,-.1215;-.2518,-1.2652,-.5052;-2.1833,-1.0593,.2259;2.4471,.1309,.6808;-2.6717,1.1478,-.6428;-3.4802,-1.0551,.7798;1.5739,.9231,1.43;3.4911,.7929,.0325;-4.2707,.0378,.5875;1.7141,2.2913,1.5539;3.6638,2.1637,.1147;2.7682,2.9075,.8803;-2.9894,3.3131,-1.5456;2.0181,-1.7465,1.4394;-5.2707,.0686,1.0033;1.0085,2.8513,2.1543;4.4903,2.6268,-.4089;2.8949,3.9805,.9561;-3.2437,3.7623,-.5852;-3.8925,3.0411,-2.0926;-2.3698,3.9853,-2.1341; 0.3423656 0.1753177 0.1419106 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= 599 599 599 599 599 MxSgAt= 32 MxSgA2= 32. 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= 584 RedAO= T EigKep= 1.16D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.50D-07 NBFU= 583 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= 601 601 601 601 601 MxSgAt= 32 MxSgA2= 32. 1 -1.80602606e+00 3.63576155e+00 1.78906931e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 9 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003594731 -0.003207233 0.004749294 -0.001075389 -0.011361105 -0.004371583 -0.010476065 -0.009666267 -0.000257137 0.004741116 0.006283465 -0.011676883 0.003670414 0.014193514 0.000625858 -0.001617375 -0.004660964 -0.015792222 0.005917228 0.010137462 -0.000656275 -0.005971221 0.001704659 0.006884616 0.006358444 -0.005031293 -0.003553155 0.007081522 0.017507871 0.002078966 0.005391952 -0.010992348 -0.009622789 -0.010116563 -0.001043673 0.008539794 0.004448159 0.000267610 -0.007149180 -0.007745625 -0.010294622 0.001684426 0.002692532 -0.001389175 0.001617061 0.000709390 -0.001826580 -0.000928325 0.003256251 0.006240849 0.000153958 0.006204415 0.005640863 0.001958359 -0.000857063 -0.002290324 0.008401710 -0.006361439 -0.005808794 0.003047122 -0.001231358 -0.001950151 0.004389546 0.003714996 0.003562005 0.000328277 0.002091495 0.001478975 0.004116210 -0.006869119 0.005589267 0.008555881 -0.001973534 -0.000330100 -0.000048531 -0.000048893 -0.001214750 -0.000453668 -0.001145750 -0.000997816 -0.000065954 0.000305049 0.000604096 -0.001436760 0.000619433 0.000453813 0.001139106 0.001013782 -0.001948231 0.000188089 -0.000625979 -0.000989574 -0.001793637 0.001493923 0.001338552 -0.000652174 0.017507871 0.005553537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1659.55004470375 -1659.55006697744 -0.000022273693 -1659.55006656368 0.000000413765 -1659.55006734786 -0.000000784189 -1659.55006735713 -0.000000009266 -1659.55006736185 -0.000000004720 -1659.55006736193 -0.000000000079 -1659.55006736194 -0.000000000007 -1659.55006736202 -0.000000000083 -1659.55006736197 0.000000000046 -1659.55006736197 0.000000000006 -1659.55006736 11 1.654579159498e+03 -8.652110723255e+03 2.964371277005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323870299 LenY= 11323500027 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) PT36255.600S 2022-06-14T16:10:18.000 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.192395 -0.208936 -0.076792 -0.150127 -0.215187 -0.221499 -0.153401 -0.163312 -0.636682 0.271912 0.077139 -0.172798 -1.193244 0.018288 1.007613 0.254385 -0.090899 -0.523323 -0.557689 0.050696 0.050466 0.130916 -0.223224 -0.168604 0.412523 0.194511 0.173508 0.174526 0.181021 0.186286 0.187620 0.191912 -0.00000 -89.10093 -24.72212 -24.71578 -24.70879 -19.20044 -19.15194 -19.15070 -14.45772 -14.38738 -14.38019 -14.35209 -14.34916 -10.34780 -10.29563 -10.29464 -10.28882 -10.28624 -10.28502 -10.24818 -10.24683 -10.23237 -10.20262 -10.19606 -10.19465 -8.16202 -6.12464 -6.12438 -6.12344 -1.26208 -1.25452 -1.24927 -1.16065 -1.15231 -1.11488 -1.04786 -0.99775 -0.97165 -0.95336 -0.89290 -0.88381 -0.82160 -0.78231 -0.77609 -0.75753 -0.73326 -0.70725 -0.66961 -0.65775 -0.65502 -0.63228 -0.61307 -0.58803 -0.58506 -0.56929 -0.56083 -0.55815 -0.54925 -0.54738 -0.53825 -0.52428 -0.51211 -0.49986 -0.49745 -0.49090 -0.48845 -0.48170 -0.48024 -0.47592 -0.45968 -0.45215 -0.43661 -0.42276 -0.41223 -0.40813 -0.39243 -0.38849 -0.38470 -0.37907 -0.37792 -0.37270 -0.36177 -0.35635 -0.34770 -0.34623 -0.33760 -0.33091 -0.32135 -0.31498 -0.27287 -0.26960 -0.25953 -0.06840 -0.06398 -0.04310 -0.02621 -0.00881 -0.00501 0.00536 0.01138 0.01750 0.02490 0.02642 0.03101 0.03333 0.04180 0.04313 0.04732 0.05157 0.05537 0.05824 0.06347 0.06759 0.06929 0.07259 0.07533 0.07855 0.08392 0.08893 0.09029 0.09497 0.09895 0.10114 0.10507 0.10870 0.11273 0.11388 0.11647 0.12007 0.12242 0.12906 0.13104 0.13304 0.13555 0.14115 0.14426 0.14799 0.15231 0.15569 0.15897 0.15965 0.16101 0.16482 0.16699 0.17465 0.17783 0.18191 0.18292 0.18790 0.19140 0.19599 0.19845 0.20240 0.20328 0.20686 0.21135 0.21381 0.21615 0.21779 0.22216 0.22473 0.22900 0.23319 0.23572 0.23702 0.24112 0.24298 0.24695 0.24959 0.25101 0.25298 0.26020 0.26158 0.26524 0.26630 0.27236 0.27398 0.27901 0.28167 0.28289 0.28974 0.29156 0.29311 0.29904 0.30434 0.30981 0.31097 0.31300 0.31670 0.32245 0.32574 0.32947 0.33265 0.33481 0.34422 0.35145 0.35292 0.35673 0.36077 0.36191 0.36572 0.37153 0.37213 0.37638 0.38374 0.38875 0.38949 0.39412 0.40228 0.40508 0.41611 0.41673 0.42279 0.42711 0.43379 0.43856 0.44045 0.44830 0.45613 0.47020 0.47517 0.47976 0.48629 0.48865 0.49713 0.51042 0.51532 0.51925 0.53159 0.53286 0.54019 0.54525 0.55289 0.55915 0.56696 0.57505 0.57583 0.58398 0.58925 0.59674 0.60041 0.60662 0.61748 0.62260 0.63128 0.64080 0.64812 0.65784 0.66478 0.67551 0.68249 0.69099 0.69542 0.70417 0.71329 0.71479 0.71706 0.72010 0.72626 0.73913 0.74998 0.75746 0.77972 0.78238 0.79274 0.80558 0.81687 0.82096 0.82789 0.83180 0.83740 0.84365 0.85024 0.85687 0.86647 0.87123 0.88128 0.88470 0.89378 0.90059 0.90475 0.91809 0.91877 0.92606 0.93555 0.93948 0.95269 0.95877 0.96271 0.97366 0.97664 0.98732 0.99947 1.00274 1.00469 1.01068 1.01876 1.02589 1.02961 1.03314 1.04010 1.04425 1.05804 1.07723 1.08199 1.08792 1.09514 1.10636 1.11153 1.12446 1.12629 1.13877 1.14965 1.15947 1.16340 1.18033 1.19125 1.19409 1.20496 1.21092 1.21871 1.23655 1.24107 1.25525 1.26822 1.28404 1.29307 1.30182 1.31815 1.34112 1.34383 1.35510 1.36327 1.37533 1.39270 1.42210 1.43452 1.43687 1.44163 1.44578 1.45776 1.46091 1.47320 1.47873 1.48522 1.50831 1.51687 1.52973 1.53937 1.54507 1.54661 1.55254 1.56221 1.57339 1.58052 1.58778 1.59367 1.60089 1.61223 1.62971 1.64181 1.64658 1.65626 1.66410 1.66644 1.68026 1.69606 1.70758 1.71124 1.72139 1.72781 1.74579 1.77482 1.78788 1.80886 1.81135 1.81406 1.82476 1.83625 1.84566 1.85276 1.86705 1.87893 1.88652 1.89608 1.90313 1.91326 1.91816 1.91974 1.95585 1.95938 1.96774 1.97559 1.99080 1.99409 2.00546 2.01445 2.03001 2.04027 2.06133 2.07278 2.10520 2.10894 2.13898 2.14791 2.15772 2.18249 2.18633 2.19170 2.20483 2.21714 2.26919 2.27068 2.28480 2.29742 2.29943 2.30098 2.36302 2.38303 2.38512 2.42732 2.44279 2.44533 2.45372 2.45925 2.47911 2.49818 2.50967 2.51979 2.54465 2.57869 2.60648 2.61975 2.63241 2.63989 2.65021 2.67401 2.68078 2.68391 2.70272 2.70706 2.72676 2.73117 2.73376 2.74100 2.75896 2.77074 2.77759 2.78778 2.79561 2.80830 2.81221 2.81591 2.82294 2.83480 2.83971 2.84462 2.85378 2.86146 2.87543 2.88750 2.90099 2.90451 2.92700 2.96346 2.96691 2.97937 2.99453 3.00135 3.01119 3.01444 3.06067 3.07673 3.08671 3.10148 3.12442 3.14684 3.15235 3.20188 3.21425 3.22605 3.24739 3.26487 3.32987 3.33983 3.35320 3.37868 3.42605 3.43829 3.51326 3.51660 3.55284 3.59308 3.62586 3.63654 3.64727 3.68477 3.70541 3.73825 3.76141 3.77426 3.77701 3.78286 3.79842 3.82465 3.82941 3.85198 3.88183 3.91297 3.94398 3.95939 3.96985 3.97853 3.98404 3.99443 4.01089 4.01331 4.02374 4.05184 4.09492 4.10426 4.11630 4.12353 4.12936 4.23521 4.31224 4.39536 4.43836 4.64811 4.72194 4.78422 4.82072 4.87414 4.88599 4.92242 4.98496 4.99486 5.03100 5.06410 5.07334 5.09572 5.15857 5.29788 5.30610 5.38508 5.43520 5.80625 6.30951 6.33691 6.40093 6.43460 6.46304 6.48673 6.72294 6.74278 6.80368 8.20523 17.35687 17.43085 17.57150 23.51654 23.64844 23.83004 23.84479 23.87659 23.91521 23.94733 23.95498 24.02520 24.07180 24.08409 24.17028 35.44915 35.52785 35.55605 35.67043 35.69394 49.86263 49.91473 49.93396 66.78837 66.80212 66.81252 189.32023 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.086859 -0.210686 -0.075390 -0.156651 -0.211019 -0.188476 -0.161160 -0.275243 -0.572956 0.372048 0.036653 -0.161999 -0.950789 0.086749 1.047084 0.178232 -0.117255 -0.592544 -0.764284 0.042939 0.202773 0.195908 -0.319672 -0.179576 0.377710 0.199170 0.176549 0.177194 0.183936 0.189075 0.190436 0.194385 -0.00000 -2.19515286e+00 4.45644612e+00 1.50376342e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5795 11.3272 3.8222 13.1926 -127.9742 -139.3441 -144.7327 3.7309 16.0008 -4.8911 9.3761 -1.9938 -7.3824 3.7309 16.0008 -4.8911 -88.4418 157.0298 13.5212 -2.1382 76.4406 12.4765 -19.9207 13.4763 -1.8234 -5.9121 -5653.0172 -2699.6368 -1045.4052 83.6866 -23.9637 5.3378 -83.1206 6.9002 -58.7100 -1322.0420 -1149.4854 -577.3542 -76.9967 111.5371 -49.5386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1659.5500674 2.273E-9 1.303E-5 12.8839955,-5.8704004,-7.013595,-5.0697064,2.3517499,6.8437721 C01 [X(C12H8F3N5O3S1)] -1.1609674 -0.0006716 5.0588602 0.000016112 -0.000014441 -0.000017514 0.000006987 0.000006824 0.000012975 0.000004794 0.000007433 0.000009528 -0.000002820 -0.000010465 0.000010690 0.000003587 -0.000027478 -0.000000738 0.000011654 0.000002322 0.000031128 -0.000015285 -0.000014248 -0.000027312 -0.000010487 -0.000023420 0.000030638 -0.000015196 0.000000519 0.000000432 0.000004525 0.000010925 -0.000024179 -0.000003102 -0.000006135 0.000000399 -0.000028520 -0.000023895 -0.000004688 0.000008452 -0.000010760 0.000005345 -0.000000693 0.000002469 -0.000003200 0.000005173 -0.000000894 0.000008162 0.000045042 0.000034508 -0.000009812 0.000001872 -0.000025664 -0.000016020 -0.000010074 -0.000010936 0.000002196 0.000012205 0.000005745 -0.000009837 -0.000001293 0.000029174 0.000011876 -0.000003696 0.000005399 0.000005600 -0.000002107 0.000002107 -0.000000944 -0.000002591 0.000005651 0.000003975 -0.000009399 0.000011975 0.000002263 0.000008259 -0.000006131 0.000009682 -0.000002227 0.000000130 -0.000001671 -0.000003421 0.000010525 0.000006744 -0.000001286 0.000003058 0.000002677 -0.000004654 0.000010253 0.000001868 -0.000005147 0.000010306 -0.000010852 -0.000003045 0.000007069 -0.000015377 -0.000003619 0.000008075 -0.000014036 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8675,.1515,-2.3096;-3.52,-3.1413,-.5562;1.12,-1.6039,.8831;3.8751,1.619,-1.1612;1.07,1.5926,-2.3135;.7396,-.6167,-3.5403;-2.2897,1.5097,1.8903;-1.9256,-.0152,.2614;2.1491,-.5356,-1.4605;-.8865,.6473,-.3113;-1.3024,-1.31,-1.4246;-3.6356,-.38,1.7932;-.5828,-.1795,-1.2959;-2.1695,-1.1938,-.4233;2.4782,-.0085,-.1821;-2.6664,.3664,1.3609;-3.2296,-1.9856,.0645;1.9604,-.5465,.9985;3.3393,1.0819,-.0469;-3.9233,-1.5518,1.1539;2.2728,-.0573,2.2516;3.6701,1.6164,1.1862;3.131,1.0387,2.3339;-3.0163,1.9798,3.0577;2.1069,-1.5524,-1.5096;-4.7413,-2.1411,1.5508;1.8445,-.5207,3.1311;4.3423,2.4636,1.2343;3.3854,1.4451,3.3051;-2.9194,1.2605,3.8714;-4.0659,2.1351,2.8065;-2.5381,2.9213,3.316; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization florasulam CONF32 octanol EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8675,.1515,-2.3096;-3.52,-3.1413,-.5562;1.12,-1.6039,.8831;3.8751,1.619,-1.1612;1.07,1.5926,-2.3135;.7396,-.6167,-3.5403;-2.2897,1.5097,1.8903;-1.9256,-.0152,.2614;2.1491,-.5356,-1.4605;-.8865,.6473,-.3113;-1.3024,-1.31,-1.4246;-3.6356,-.38,1.7932;-.5828,-.1795,-1.2959;-2.1695,-1.1938,-.4233;2.4782,-.0085,-.1821;-2.6664,.3664,1.3609;-3.2296,-1.9856,.0645;1.9604,-.5465,.9985;3.3393,1.0819,-.0469;-3.9233,-1.5518,1.1539;2.2728,-.0573,2.2516;3.6701,1.6164,1.1862;3.131,1.0387,2.3339;-3.0163,1.9798,3.0577;2.1069,-1.5524,-1.5096;-4.7413,-2.1411,1.5508;1.8445,-.5207,3.1311;4.3423,2.4636,1.2343;3.3854,1.4451,3.3051;-2.9194,1.2605,3.8714;-4.0659,2.1351,2.8065;-2.5381,2.9213,3.316; Optimization florasulam CONF32 octanol 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 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/herbicidas/triazolopyrimidine/florasulam/octanol/CONF32/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 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.4552 1.4565 1.6839 1.8002 1.3435 1.3557 1.3481 1.315 1.4533 1.3588 1.3846 1.3796 1.4214 1.0189 1.3211 1.3462 1.3296 1.2975 1.3655 1.4102 1.3969 1.3959 1.3624 1.381 1.3841 1.0834 1.3944 1.0825 1.3934 1.0825 1.0831 1.0904 1.0903 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.1578 107.4301 107.2021 106.1232 107.9442 104.7258 117.475 109.9552 127.7041 122.3403 118.5783 110.573 115.0283 100.6461 101.72 119.6739 119.3272 122.0874 118.2906 109.3851 116.0592 134.5552 122.102 121.3027 116.5952 114.0483 125.4523 120.4989 119.0578 122.2189 118.7231 117.2779 119.5906 123.1302 118.4483 119.1794 122.3685 122.7038 117.017 120.2792 118.113 119.7396 122.1447 118.7639 119.3563 121.8785 121.0224 119.4972 119.4801 109.9783 110.0223 104.5358 110.5778 110.79 110.7801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 29 49.8419 -174.1831 -177.9777 -42.0027 -63.9252 72.0498 -28.6862 157.6589 -161.9946 24.3505 85.2417 -88.4132 -179.706 0.0366 60.9199 -61.1208 179.8944 0.0041 179.7718 0.3379 -179.8967 -179.4446 0.3208 -0.1779 -179.9345 179.5637 -0.1929 93.6219 -86.2595 -40.482 139.6366 -174.2608 -0.3649 174.2857 0.5678 -0.5038 179.7919 -179.7361 -0.0089 0.0631 -179.9644 179.8988 -0.2584 -0.4116 179.4311 -0.0399 179.5434 179.8468 -0.5699 -1.0048 179.712 179.1076 -0.1756 179.9158 -0.0558 0.0783 -179.8933 -179.4494 -0.0293 0.9765 -179.6034 -178.8078 0.7818 0.4704 -179.94 -0.6501 179.5606 179.9445 0.1552 -0.0447 179.7447 -179.6235 0.1658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00284 0.00464 0.00511 0.00967 0.01177 0.01290 0.01451 0.01582 0.01702 0.01715 0.01760 0.02126 0.02187 0.02212 0.02224 0.02348 0.02540 0.02724 0.02923 0.03355 0.03381 0.03623 0.03707 0.04485 0.05132 0.08221 0.08303 0.10403 0.10533 0.10886 0.11145 0.11586 0.11660 0.11975 0.12605 0.14618 0.15537 0.15797 0.17126 0.17614 0.17855 0.18383 0.18474 0.18849 0.18891 0.18974 0.19526 0.19904 0.20161 0.21195 0.21358 0.22228 0.22758 0.23286 0.24385 0.24830 0.25733 0.28479 0.29669 0.31553 0.32561 0.34126 0.34616 0.35015 0.35047 0.35619 0.35747 0.36089 0.36267 0.36323 0.36751 0.37283 0.38683 0.41100 0.41965 0.42883 0.43876 0.44111 0.44225 0.45089 0.46936 0.47532 0.47774 0.50470 0.51115 0.52101 0.53394 0.59322 0.60099 0.62446 Angle between quadratic step and forces= 69.37 degrees. 1 2 0.00056015 0.00000008 0.00000004 0.00000001 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 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 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 2.75000 2.75232 3.18214 3.40186 2.53892 2.56184 2.54754 2.48504 2.74627 2.56784 2.61658 2.60711 2.68615 1.92536 2.49646 2.54403 2.51265 2.45193 2.58045 2.66495 2.63970 2.63791 2.57463 2.60972 2.61552 2.04741 2.63507 2.04564 2.63314 2.04569 2.04683 2.06055 2.06039 2.05446 2.13206 1.87501 1.87103 1.85220 1.88398 1.82781 2.05032 1.91908 2.22886 2.13524 2.06958 1.92986 2.00762 1.75661 1.77535 2.08870 2.08265 2.13083 2.06456 1.90913 2.02561 2.34843 2.13108 2.11713 2.03497 1.99052 2.18956 2.10310 2.07795 2.13312 2.07211 2.04689 2.08725 2.14903 2.06731 2.08007 2.13573 2.14159 2.04233 2.09927 2.06146 2.08985 2.13183 2.07282 2.08316 2.12718 2.11224 2.08562 2.08532 1.91948 1.92025 1.82449 1.92995 1.93365 1.93348 0.86991 -3.04007 -3.10630 -0.73309 -1.11571 1.25751 -0.50067 2.75167 -2.82734 0.42500 1.48775 -1.54310 -3.13646 0.00064 1.06325 -1.06676 3.13975 0.00007 3.13761 0.00590 -3.13979 -3.13190 0.00560 -0.00310 -3.14045 3.13398 -0.00337 1.63401 -1.50551 -0.70654 2.43712 -3.04142 -0.00637 3.04186 0.00991 -0.00879 3.13796 -3.13699 -0.00016 0.00110 -3.14097 3.13983 -0.00451 -0.00718 3.13166 -0.00070 3.13362 3.13892 -0.00995 -0.01754 3.13657 3.12602 -0.00307 3.14012 -0.00097 0.00137 -3.13973 -3.13198 -0.00051 0.01704 -3.13467 -3.12079 0.01365 0.00821 -3.14054 -0.01135 3.13392 3.14062 0.00271 -0.00078 3.13714 -3.13502 0.00289 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00015 0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00005 0.00007 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00006 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00006 0.00003 -0.00002 -0.00002 0.00004 0.00012 0.00013 0.00008 -0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00003 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00030 0.00011 -0.00029 0.00012 -0.00028 0.00013 -0.00000 -0.00019 0.00002 -0.00017 -0.00001 -0.00020 0.00028 0.00039 -0.00036 -0.00036 -0.00037 -0.00015 0.00027 0.00013 0.00021 -0.00026 -0.00019 -0.00028 -0.00038 0.00019 0.00009 -0.00001 -0.00003 -0.00046 -0.00048 -0.00005 0.00014 0.00012 -0.00006 -0.00004 -0.00014 -0.00010 0.00002 -0.00001 -0.00002 0.00011 0.00019 0.00021 0.00029 -0.00000 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00010 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00005 -0.00015 0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00005 0.00007 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00006 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00006 0.00003 -0.00002 -0.00002 0.00004 0.00012 0.00013 0.00008 -0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00003 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00030 0.00011 -0.00029 0.00012 -0.00028 0.00013 -0.00000 -0.00019 0.00002 -0.00017 -0.00001 -0.00020 0.00028 0.00039 -0.00036 -0.00036 -0.00037 -0.00015 0.00027 0.00013 0.00021 -0.00026 -0.00019 -0.00028 -0.00038 0.00019 0.00009 -0.00001 -0.00003 -0.00046 -0.00048 -0.00005 0.00014 0.00012 -0.00006 -0.00004 -0.00014 -0.00010 0.00002 -0.00001 -0.00002 0.00011 0.00019 0.00021 0.00029 -0.00000 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00010 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 2.74997 2.75227 3.18199 3.40188 2.53888 2.56181 2.54750 2.48497 2.74631 2.56791 2.61659 2.60706 2.68614 1.92535 2.49645 2.54404 2.51266 2.45201 2.58039 2.66493 2.63971 2.63792 2.57468 2.60973 2.61552 2.04742 2.63507 2.04563 2.63314 2.04569 2.04683 2.06054 2.06038 2.05446 2.13207 1.87499 1.87100 1.85220 1.88397 1.82787 2.05035 1.91906 2.22884 2.13528 2.06970 1.92999 2.00770 1.75660 1.77535 2.08869 2.08262 2.13087 2.06457 1.90914 2.02561 2.34842 2.13106 2.11711 2.03501 1.99057 2.18953 2.10307 2.07798 2.13313 2.07208 2.04691 2.08726 2.14900 2.06732 2.08009 2.13571 2.14163 2.04235 2.09921 2.06146 2.08987 2.13180 2.07282 2.08319 2.12715 2.11225 2.08562 2.08531 1.91946 1.92022 1.82447 1.92997 1.93367 1.93350 0.86961 -3.03996 -3.10659 -0.73297 -1.11599 1.25763 -0.50067 2.75147 -2.82732 0.42482 1.48774 -1.54330 -3.13618 0.00103 1.06289 -1.06712 3.13938 -0.00008 3.13788 0.00603 -3.13958 -3.13216 0.00541 -0.00338 -3.14083 3.13417 -0.00328 1.63400 -1.50554 -0.70701 2.43664 -3.04147 -0.00623 3.04198 0.00985 -0.00884 3.13782 -3.13708 -0.00014 0.00109 -3.14099 3.13994 -0.00432 -0.00697 3.13195 -0.00070 3.13361 3.13893 -0.00994 -0.01749 3.13658 3.12604 -0.00307 3.14011 -0.00098 0.00127 -3.13982 -3.13200 -0.00053 0.01703 -3.13468 -3.12081 0.01362 0.00821 -3.14054 -0.01133 3.13392 3.14064 0.00271 -0.00079 3.13714 -3.13503 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002266 0.000560 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.916470e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 584 A 584 942 608 91 91 2373.6399845912 32 32 32 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 -0.0352310568 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.759108 0.000000 3.652179 5.095498 0.000000 3.538041 8.815562 4.707180 0.000000 1.455236 6.823937 4.520890 3.032637 0.000000 1.456464 5.781279 4.548185 4.526550 2.548572 0.000000 5.426867 5.397246 4.725952 6.879541 5.381989 6.571852 0.000000 3.799848 3.603144 3.490800 6.192133 4.264813 4.681649 2.260815 0.000000 1.683916 6.304446 2.773582 2.776871 2.534036 2.513769 5.925652 4.454041 0.000000 2.704724 4.620407 3.243536 4.933561 2.954749 3.829955 2.749434 1.358844 3.454699 0.000000 2.761853 3.004237 3.358514 5.954425 3.852758 3.021065 4.462494 2.215247 3.537493 2.289846 0.000000 6.115026 3.627301 4.994166 8.314811 6.549759 6.902556 2.322100 2.324624 6.638799 3.611338 4.082048 0.000000 1.800187 4.236284 3.110677 4.808961 2.628289 2.641502 3.989761 2.062752 2.759956 1.321067 1.346245 4.347661 0.000000 3.819837 2.373670 3.563024 6.707704 4.672375 4.302523 3.560311 1.384637 4.489874 2.246761 1.329640 2.779330 2.075459 0.000000 2.673219 6.777369 2.350503 2.357724 3.014847 3.830211 5.415874 4.426026 1.421449 3.430461 4.186975 6.435707 3.261849 4.802481 0.000000 5.099679 4.087481 4.295009 7.121896 5.381929 6.048885 1.315025 1.379624 5.653554 2.458228 3.525587 1.297504 3.420165 2.421648 5.384043 0.000000 5.195155 1.343537 4.442342 8.060545 6.078229 5.533812 4.053903 2.370983 5.775662 3.544447 2.527410 2.394002 3.481058 1.410228 6.045541 2.744052 0.000000 3.553131 6.259761 1.355667 3.608312 4.041981 4.700637 4.804820 3.990778 2.466203 3.353458 4.135230 5.654620 3.444813 4.415449 1.396870 4.729915 5.466209 0.000000 3.477766 8.071204 3.606092 1.348099 3.247751 4.674124 5.968326 5.386794 2.455804 4.256352 5.400422 7.360211 4.305133 5.972167 1.395923 6.209845 7.250665 2.376078 0.000000 6.152160 2.369218 5.050806 8.730960 6.844244 6.682299 3.547415 2.673712 6.688939 4.025532 3.684604 1.365517 4.363878 2.385728 6.719078 2.302699 1.362438 5.971015 7.818183 0.000000 4.777258 7.137994 2.365158 4.126077 5.000828 6.017438 4.837541 4.646373 3.744773 4.128672 5.278784 5.934938 4.555633 5.308497 2.442761 5.036712 6.227208 1.381006 2.778123 6.467643 0.000000 4.713850 8.795948 4.118953 2.356360 4.359858 5.992844 6.002117 5.901586 3.734892 4.893294 6.332908 7.597853 5.241485 6.677413 2.435770 6.460949 7.863728 2.763425 1.384076 8.227911 2.426662 0.000000 5.241363 8.370217 3.623888 3.620248 5.113942 6.554782 5.459175 5.565533 4.223688 4.826071 6.268791 6.934883 5.334020 6.378170 2.802244 5.916837 7.399594 2.380424 2.390246 7.607037 1.394421 1.393397 0.000000 6.872730 6.287985 5.889056 8.088388 6.760029 8.023889 1.453262 3.604074 7.309105 4.202597 5.818201 2.747934 5.434906 4.786022 6.681251 2.367415 4.972838 5.949000 7.130164 4.113323 5.724889 6.952897 6.260992 0.000000 2.253757 5.924167 2.588777 3.647704 3.407703 2.620861 6.345510 4.664778 1.018857 3.903242 3.418970 6.727534 3.027409 4.426747 2.069783 5.891183 5.580650 2.706255 3.255407 6.592259 4.050857 4.444362 4.747086 7.719101 0.000000 7.184524 2.632723 5.923601 9.784495 7.914835 7.634386 4.410673 3.756355 7.689163 5.108968 4.622745 2.093462 5.407788 3.377688 7.724776 3.260198 2.125710 6.910930 8.845143 1.083442 7.350599 9.219729 8.526323 4.714624 7.524025 0.000000 5.568406 7.017200 2.598427 5.208261 5.891470 6.762977 4.770082 4.764899 4.601682 4.546746 5.592883 5.642823 5.060278 5.403574 3.411883 4.926370 6.107091 2.135920 3.860359 6.183877 1.082504 3.418024 2.173126 5.466801 4.761235 6.963924 0.000000 5.475264 9.820189 5.201120 2.582652 4.904389 6.727870 6.732256 6.810097 4.589880 5.747056 7.291946 8.487989 6.135527 7.650301 3.404703 7.316844 8.859878 3.845741 2.134619 9.189710 3.416493 1.082533 2.169485 7.596640 5.352955 10.188994 4.329331 0.000000 6.287872 9.144876 4.504999 4.496464 6.078735 7.623048 5.849115 6.293102 5.306815 5.653690 7.206674 7.410231 6.289285 7.191736 3.885374 6.447315 8.125855 3.364166 3.371932 8.186983 2.145907 2.144804 1.083133 6.428798 5.813865 9.054394 2.503830 2.498251 0.000000 7.333164 6.272110 5.783734 8.462994 7.367441 8.476220 2.093741 3.955708 7.572654 4.690823 6.104921 2.742824 5.851001 5.003031 6.868422 2.676989 5.012584 5.944053 7.386275 4.037549 5.596383 7.124521 6.246720 1.090394 7.882381 4.502781 5.139640 7.818894 6.332909 0.000000 7.378873 6.280627 6.676340 8.892100 7.272321 8.423070 2.094224 3.960182 7.997912 4.694996 6.116262 2.745567 5.858261 5.010991 7.506787 2.678985 5.019849 6.839348 8.005538 4.042954 6.730052 7.920843 7.295313 1.090311 8.386346 4.507670 6.487835 8.560255 7.499769 1.792613 0.000000 7.135569 7.260338 6.306987 7.929095 6.817226 8.382683 2.021634 4.281247 7.532227 4.588671 6.473341 3.797673 5.891287 5.572431 6.781059 3.219690 5.926911 6.134569 7.016852 5.157775 5.757545 6.691769 6.053744 1.087175 8.054589 5.796370 5.575754 7.202973 6.104662 1.792330 1.792154 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4198,-1.8952,-.7284;-3.8939,-2.124,1.4806;.553,.2947,2.063;4.3668,.0621,-.6862;1.9529,-1.2825,-1.9359;1.3836,-3.3393,-.5428;-2.1593,2.1381,-1.34;-1.822,.0722,-.4857;2.2876,-1.2777,.5759;-.5573,-.0644,-.9634;-1.1726,-1.9233,.2238;-3.8597,1.1301,-.1215;-.2518,-1.2652,-.5052;-2.1833,-1.0593,.2259;2.4471,.1309,.6808;-2.6717,1.1478,-.6428;-3.4802,-1.0551,.7798;1.5739,.9231,1.43;3.4911,.7929,.0325;-4.2707,.0378,.5875;1.7141,2.2913,1.5539;3.6638,2.1637,.1147;2.7682,2.9075,.8803;-2.9894,3.3131,-1.5456;2.0181,-1.7465,1.4394;-5.2707,.0686,1.0033;1.0085,2.8513,2.1543;4.4903,2.6268,-.4089;2.8949,3.9805,.9561;-3.2437,3.7623,-.5852;-3.8925,3.0411,-2.0926;-2.3698,3.9853,-2.1341; 0.3423656 0.1753177 0.1419106 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= 584 RedAO= T EigKep= 1.16D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.50D-07 NBFU= 583 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= 601 601 601 601 601 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.55006736190 -1659.55006736 1 1.654579159388e+03 -8.652110722858e+03 2.964371276719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323870299 LenY= 11323500027 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9901 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= 780000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.52D-14 1.01D-09 XBig12= 2.68D+02 6.71D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.52D-14 1.01D-09 XBig12= 7.60D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 4.52D-14 1.01D-09 XBig12= 5.69D-01 5.64D-02. 96 vectors produced by pass 3 Test12= 4.52D-14 1.01D-09 XBig12= 5.34D-03 7.05D-03. 96 vectors produced by pass 4 Test12= 4.52D-14 1.01D-09 XBig12= 1.90D-05 3.60D-04. 93 vectors produced by pass 5 Test12= 4.52D-14 1.01D-09 XBig12= 4.43D-08 1.44D-05. 62 vectors produced by pass 6 Test12= 4.52D-14 1.01D-09 XBig12= 7.08D-11 5.01D-07. 6 vectors produced by pass 7 Test12= 4.52D-14 1.01D-09 XBig12= 1.08D-13 2.83D-08. 2 vectors produced by pass 8 Test12= 4.52D-14 1.01D-09 XBig12= 1.81D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 643 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.457 -11.457 311.101 -45.700 -14.035 201.977 349.637 -13.564 370.284 -66.304 -28.214 248.418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22587.100S 2022-06-14T16:57:25.000 -89.10093 -24.72212 -24.71578 -24.70879 -19.20044 -19.15194 -19.15070 -14.45772 -14.38738 -14.38019 -14.35209 -14.34916 -10.34780 -10.29563 -10.29464 -10.28882 -10.28624 -10.28502 -10.24818 -10.24683 -10.23237 -10.20262 -10.19606 -10.19465 -8.16202 -6.12464 -6.12438 -6.12344 -1.26208 -1.25452 -1.24927 -1.16065 -1.15231 -1.11488 -1.04786 -0.99775 -0.97165 -0.95336 -0.89290 -0.88381 -0.82160 -0.78231 -0.77609 -0.75753 -0.73326 -0.70725 -0.66961 -0.65775 -0.65502 -0.63228 -0.61307 -0.58803 -0.58506 -0.56929 -0.56083 -0.55815 -0.54925 -0.54738 -0.53825 -0.52428 -0.51211 -0.49986 -0.49745 -0.49090 -0.48845 -0.48170 -0.48024 -0.47592 -0.45968 -0.45215 -0.43661 -0.42276 -0.41223 -0.40813 -0.39243 -0.38849 -0.38470 -0.37907 -0.37792 -0.37270 -0.36177 -0.35635 -0.34770 -0.34623 -0.33760 -0.33091 -0.32135 -0.31498 -0.27287 -0.26960 -0.25953 -0.06840 -0.06398 -0.04310 -0.02621 -0.00881 -0.00501 0.00536 0.01138 0.01750 0.02490 0.02642 0.03101 0.03333 0.04180 0.04313 0.04732 0.05157 0.05537 0.05824 0.06347 0.06759 0.06929 0.07259 0.07533 0.07855 0.08392 0.08893 0.09029 0.09497 0.09895 0.10114 0.10507 0.10870 0.11273 0.11388 0.11647 0.12007 0.12242 0.12906 0.13104 0.13304 0.13555 0.14115 0.14426 0.14799 0.15231 0.15569 0.15897 0.15965 0.16101 0.16482 0.16699 0.17465 0.17783 0.18191 0.18292 0.18790 0.19140 0.19599 0.19845 0.20240 0.20328 0.20686 0.21135 0.21381 0.21615 0.21779 0.22216 0.22473 0.22900 0.23319 0.23572 0.23702 0.24112 0.24298 0.24695 0.24959 0.25101 0.25298 0.26020 0.26158 0.26524 0.26630 0.27236 0.27398 0.27901 0.28167 0.28289 0.28974 0.29156 0.29311 0.29904 0.30434 0.30981 0.31097 0.31300 0.31670 0.32245 0.32574 0.32947 0.33265 0.33481 0.34422 0.35145 0.35292 0.35673 0.36077 0.36191 0.36572 0.37153 0.37213 0.37638 0.38374 0.38875 0.38949 0.39412 0.40228 0.40508 0.41611 0.41673 0.42279 0.42711 0.43379 0.43856 0.44045 0.44830 0.45613 0.47020 0.47517 0.47976 0.48629 0.48865 0.49713 0.51042 0.51532 0.51925 0.53159 0.53286 0.54019 0.54525 0.55289 0.55915 0.56696 0.57505 0.57583 0.58398 0.58925 0.59674 0.60041 0.60662 0.61748 0.62260 0.63128 0.64080 0.64812 0.65784 0.66478 0.67551 0.68249 0.69099 0.69542 0.70417 0.71329 0.71479 0.71706 0.72010 0.72626 0.73913 0.74998 0.75746 0.77972 0.78238 0.79274 0.80558 0.81687 0.82096 0.82789 0.83180 0.83740 0.84365 0.85024 0.85687 0.86647 0.87123 0.88128 0.88470 0.89378 0.90059 0.90475 0.91809 0.91877 0.92606 0.93555 0.93948 0.95269 0.95877 0.96271 0.97366 0.97664 0.98732 0.99947 1.00274 1.00469 1.01068 1.01876 1.02589 1.02961 1.03314 1.04010 1.04425 1.05804 1.07723 1.08199 1.08792 1.09514 1.10636 1.11153 1.12446 1.12629 1.13877 1.14965 1.15947 1.16340 1.18033 1.19125 1.19409 1.20496 1.21092 1.21871 1.23655 1.24107 1.25525 1.26822 1.28404 1.29307 1.30182 1.31815 1.34112 1.34383 1.35510 1.36327 1.37533 1.39270 1.42210 1.43452 1.43687 1.44163 1.44578 1.45776 1.46091 1.47320 1.47873 1.48522 1.50831 1.51687 1.52973 1.53937 1.54507 1.54661 1.55254 1.56221 1.57339 1.58052 1.58778 1.59367 1.60089 1.61223 1.62971 1.64181 1.64658 1.65626 1.66410 1.66644 1.68026 1.69606 1.70758 1.71124 1.72139 1.72781 1.74579 1.77482 1.78788 1.80886 1.81135 1.81406 1.82476 1.83625 1.84566 1.85276 1.86705 1.87893 1.88652 1.89608 1.90313 1.91326 1.91816 1.91974 1.95585 1.95938 1.96774 1.97559 1.99080 1.99409 2.00546 2.01445 2.03001 2.04027 2.06133 2.07278 2.10520 2.10894 2.13898 2.14791 2.15772 2.18249 2.18633 2.19170 2.20483 2.21714 2.26919 2.27068 2.28480 2.29742 2.29943 2.30098 2.36302 2.38303 2.38512 2.42732 2.44279 2.44533 2.45372 2.45925 2.47911 2.49818 2.50967 2.51979 2.54465 2.57869 2.60648 2.61975 2.63241 2.63989 2.65021 2.67401 2.68078 2.68391 2.70272 2.70706 2.72676 2.73117 2.73376 2.74100 2.75896 2.77074 2.77759 2.78778 2.79561 2.80830 2.81221 2.81591 2.82294 2.83480 2.83971 2.84462 2.85378 2.86146 2.87543 2.88750 2.90099 2.90451 2.92700 2.96346 2.96691 2.97937 2.99453 3.00135 3.01119 3.01444 3.06067 3.07673 3.08671 3.10148 3.12442 3.14684 3.15235 3.20188 3.21425 3.22605 3.24739 3.26487 3.32987 3.33983 3.35320 3.37868 3.42605 3.43829 3.51326 3.51660 3.55284 3.59308 3.62586 3.63654 3.64727 3.68477 3.70541 3.73825 3.76141 3.77426 3.77701 3.78286 3.79842 3.82465 3.82941 3.85198 3.88183 3.91297 3.94398 3.95939 3.96985 3.97853 3.98404 3.99443 4.01089 4.01331 4.02374 4.05184 4.09492 4.10426 4.11630 4.12353 4.12936 4.23521 4.31224 4.39536 4.43836 4.64811 4.72194 4.78422 4.82072 4.87414 4.88599 4.92242 4.98496 4.99486 5.03100 5.06410 5.07334 5.09572 5.15857 5.29788 5.30610 5.38508 5.43520 5.80625 6.30951 6.33691 6.40093 6.43460 6.46304 6.48673 6.72294 6.74278 6.80368 8.20523 17.35687 17.43085 17.57150 23.51654 23.64844 23.83004 23.84479 23.87659 23.91521 23.94733 23.95498 24.02520 24.07180 24.08409 24.17028 35.44915 35.52785 35.55605 35.67043 35.69394 49.86263 49.91473 49.93396 66.78837 66.80212 66.81252 189.32023 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.086859 -0.210686 -0.075390 -0.156651 -0.211019 -0.188476 -0.161160 -0.275243 -0.572956 0.372048 0.036653 -0.161999 -0.950789 0.086749 1.047084 0.178232 -0.117255 -0.592544 -0.764284 0.042939 0.202773 0.195908 -0.319672 -0.179576 0.377710 0.199170 0.176549 0.177194 0.183936 0.189075 0.190436 0.194385 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F O O O N N N N N C C C C C C C C C C C C 1.086859 -0.210686 -0.075390 -0.156651 -0.211019 -0.188476 -0.161160 -0.275243 -0.195246 0.372048 0.036653 -0.161999 -0.950789 0.086749 1.047084 0.178232 -0.117255 -0.592544 -0.764284 0.242109 0.379322 0.373102 -0.135736 0.394320 -0.00000 -2.19515276e+00 4.45644619e+00 1.50376331e+00 3.12457037e+02 -1.14566096e+01 3.11101199e+02 -4.57000658e+01 -1.40352448e+01 2.01976750e+02 -6.9380 -3.6041 -0.0016 -0.0013 0.0009 6.2232 20.2494 21.1502 39.6500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6641 20.4606 38.8934 71.7504 75.7429 90.5975 102.0165 123.9688 154.8318 179.5130 196.9114 200.2994 215.3279 232.1896 248.5105 255.9464 274.7532 286.4297 316.0282 365.2585 382.5820 384.8913 419.6149 422.6309 481.4079 489.0698 500.6385 505.7235 535.3405 551.5934 558.9109 569.2970 575.0892 596.4092 611.7998 690.9334 695.8347 706.7565 723.9484 727.8123 739.2398 764.1744 777.9540 791.0499 847.3225 878.0343 898.1775 935.2604 961.6856 990.0408 993.9262 1000.3191 1075.4998 1078.9505 1108.5963 1169.9332 1172.6514 1173.0428 1199.6626 1227.4147 1250.2870 1253.6899 1285.9194 1290.9868 1295.4289 1302.5032 1320.2079 1325.7145 1360.7853 1386.4079 1415.0579 1444.2305 1464.2115 1477.9153 1481.4563 1496.5925 1510.5300 1546.6955 1606.1809 1625.2636 1655.8502 1659.6705 3058.9375 3145.0758 3174.3063 3193.0356 3202.2705 3207.6629 3213.1442 3515.2814 6.4416 8.1678 9.4953 6.7868 7.8830 5.0035 8.9152 5.9452 4.9355 5.1661 5.4611 2.0137 3.3193 11.5375 4.8956 10.1272 8.3024 8.6994 8.0417 9.6731 5.1887 7.3277 8.5168 7.8714 8.0738 5.3194 6.1449 6.3328 2.8136 5.1100 7.5232 6.9303 8.0846 4.7375 7.9656 9.3905 7.9092 3.4190 9.2281 10.9593 4.6913 11.6366 6.2878 1.7506 3.8788 4.8616 1.4279 1.4137 9.1644 1.3138 12.9760 6.2633 11.1746 1.7579 15.3521 4.1031 1.1326 1.2629 1.4720 5.5574 1.8887 10.1267 4.1757 6.9286 8.6652 7.3746 1.9658 7.1354 6.9508 9.9602 1.4142 2.9230 2.3298 1.0430 1.0492 2.9614 3.5533 3.8550 6.2718 6.6803 8.7310 10.6249 1.0289 1.1097 1.1079 1.0892 1.0939 1.0933 1.0975 1.0758 0.0011 0.0020 0.0085 0.0206 0.0266 0.0242 0.0547 0.0538 0.0697 0.0981 0.1248 0.0476 0.0907 0.3665 0.1781 0.3909 0.3693 0.4205 0.4732 0.7604 0.4475 0.6396 0.8835 0.8284 1.1024 0.7496 0.9074 0.9543 0.4751 0.9160 1.3846 1.3234 1.5754 0.9929 1.7567 2.6413 2.2563 1.0062 2.8495 3.4204 1.5105 4.0037 2.2421 0.6454 1.6408 2.2083 0.6787 0.7286 4.9937 0.7587 7.5526 3.6926 7.6156 1.2057 11.1164 3.3089 0.9176 1.0239 1.2482 4.9330 1.7395 9.3778 4.0682 6.8036 8.5676 7.3714 2.0187 7.3888 7.5834 11.2797 1.6684 3.5921 2.9429 1.3422 1.3568 3.9080 4.7768 5.4336 9.5330 10.3967 14.1045 17.2433 5.6724 6.4671 6.5770 6.5427 6.6088 6.6279 6.6762 7.8327 1.0277 0.2240 0.2232 0.4039 7.2879 1.7992 1.8106 1.0566 5.1453 1.4753 3.0431 0.2940 4.3513 1.3538 0.0635 7.2490 9.6491 0.4559 0.9033 11.5838 15.7535 13.4687 15.4919 12.2637 50.3119 9.7509 75.4246 13.5699 22.0545 3.8288 42.4745 53.1345 18.1675 6.7824 323.2262 32.0597 64.2337 32.0488 1.4786 25.5837 16.3000 20.0416 69.3702 131.4056 7.5386 49.9676 0.1099 28.3751 53.7548 2.5085 13.9080 271.2435 246.2417 15.8016 403.2065 286.7062 0.3185 1.5787 14.9607 26.8598 65.1454 3.0721 102.4257 204.6079 307.7898 100.3564 60.1983 55.4177 167.2915 123.3805 52.6273 93.7904 143.9142 21.8001 14.9127 145.5412 90.7039 837.9150 51.3467 110.0504 61.7058 302.5096 32.1228 14.1316 8.3873 3.3692 10.3471 0.0235 0.3623 145.6387 0.02 -0.05 0.05 -0.08 -0.06 -0.15 -0.03 0.02 -0.01 -0.05 0.04 -0.04 0.02 -0.11 0.02 0.03 -0.04 0.13 0.15 0.06 0.16 0.05 -0.01 0.03 0.01 0.02 0.03 0.06 -0.02 0.07 -0.03 -0.06 -0.04 0.07 0.03 0.04 0.01 -0.05 0.02 -0.01 -0.04 -0.04 -0.04 0.03 -0.03 0.09 0.03 0.07 -0.02 -0.03 -0.08 -0.06 0.03 -0.05 -0.07 0.04 -0.07 0.01 0.00 -0.04 -0.11 0.04 -0.12 -0.12 0.05 -0.13 -0.14 0.05 -0.16 0.20 0.11 0.24 0.02 0.05 0.04 0.00 0.01 -0.07 -0.13 0.04 -0.13 -0.14 0.06 -0.16 -0.18 0.06 -0.21 0.21 0.05 0.27 0.20 0.20 0.20 0.24 0.13 0.30 -0.02 0.05 0.05 -0.11 -0.15 -0.17 0.08 0.20 -0.01 0.07 -0.13 0.01 -0.03 0.05 0.05 -0.02 0.05 0.05 -0.08 0.02 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#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 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EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction florasulam CONF32 octanol 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 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 608 A 584 A 584 942 608 91 91 2373.6399845912 32 32 32 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 -0.0352310568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.759108 0.000000 3.652179 5.095498 0.000000 3.538041 8.815562 4.707180 0.000000 1.455236 6.823937 4.520890 3.032637 0.000000 1.456464 5.781279 4.548185 4.526550 2.548572 0.000000 5.426867 5.397246 4.725952 6.879541 5.381989 6.571852 0.000000 3.799848 3.603144 3.490800 6.192133 4.264813 4.681649 2.260815 0.000000 1.683916 6.304446 2.773582 2.776871 2.534036 2.513769 5.925652 4.454041 0.000000 2.704724 4.620407 3.243536 4.933561 2.954749 3.829955 2.749434 1.358844 3.454699 0.000000 2.761853 3.004237 3.358514 5.954425 3.852758 3.021065 4.462494 2.215247 3.537493 2.289846 0.000000 6.115026 3.627301 4.994166 8.314811 6.549759 6.902556 2.322100 2.324624 6.638799 3.611338 4.082048 0.000000 1.800187 4.236284 3.110677 4.808961 2.628289 2.641502 3.989761 2.062752 2.759956 1.321067 1.346245 4.347661 0.000000 3.819837 2.373670 3.563024 6.707704 4.672375 4.302523 3.560311 1.384637 4.489874 2.246761 1.329640 2.779330 2.075459 0.000000 2.673219 6.777369 2.350503 2.357724 3.014847 3.830211 5.415874 4.426026 1.421449 3.430461 4.186975 6.435707 3.261849 4.802481 0.000000 5.099679 4.087481 4.295009 7.121896 5.381929 6.048885 1.315025 1.379624 5.653554 2.458228 3.525587 1.297504 3.420165 2.421648 5.384043 0.000000 5.195155 1.343537 4.442342 8.060545 6.078229 5.533812 4.053903 2.370983 5.775662 3.544447 2.527410 2.394002 3.481058 1.410228 6.045541 2.744052 0.000000 3.553131 6.259761 1.355667 3.608312 4.041981 4.700637 4.804820 3.990778 2.466203 3.353458 4.135230 5.654620 3.444813 4.415449 1.396870 4.729915 5.466209 0.000000 3.477766 8.071204 3.606092 1.348099 3.247751 4.674124 5.968326 5.386794 2.455804 4.256352 5.400422 7.360211 4.305133 5.972167 1.395923 6.209845 7.250665 2.376078 0.000000 6.152160 2.369218 5.050806 8.730960 6.844244 6.682299 3.547415 2.673712 6.688939 4.025532 3.684604 1.365517 4.363878 2.385728 6.719078 2.302699 1.362438 5.971015 7.818183 0.000000 4.777258 7.137994 2.365158 4.126077 5.000828 6.017438 4.837541 4.646373 3.744773 4.128672 5.278784 5.934938 4.555633 5.308497 2.442761 5.036712 6.227208 1.381006 2.778123 6.467643 0.000000 4.713850 8.795948 4.118953 2.356360 4.359858 5.992844 6.002117 5.901586 3.734892 4.893294 6.332908 7.597853 5.241485 6.677413 2.435770 6.460949 7.863728 2.763425 1.384076 8.227911 2.426662 0.000000 5.241363 8.370217 3.623888 3.620248 5.113942 6.554782 5.459175 5.565533 4.223688 4.826071 6.268791 6.934883 5.334020 6.378170 2.802244 5.916837 7.399594 2.380424 2.390246 7.607037 1.394421 1.393397 0.000000 6.872730 6.287985 5.889056 8.088388 6.760029 8.023889 1.453262 3.604074 7.309105 4.202597 5.818201 2.747934 5.434906 4.786022 6.681251 2.367415 4.972838 5.949000 7.130164 4.113323 5.724889 6.952897 6.260992 0.000000 2.253757 5.924167 2.588777 3.647704 3.407703 2.620861 6.345510 4.664778 1.018857 3.903242 3.418970 6.727534 3.027409 4.426747 2.069783 5.891183 5.580650 2.706255 3.255407 6.592259 4.050857 4.444362 4.747086 7.719101 0.000000 7.184524 2.632723 5.923601 9.784495 7.914835 7.634386 4.410673 3.756355 7.689163 5.108968 4.622745 2.093462 5.407788 3.377688 7.724776 3.260198 2.125710 6.910930 8.845143 1.083442 7.350599 9.219729 8.526323 4.714624 7.524025 0.000000 5.568406 7.017200 2.598427 5.208261 5.891470 6.762977 4.770082 4.764899 4.601682 4.546746 5.592883 5.642823 5.060278 5.403574 3.411883 4.926370 6.107091 2.135920 3.860359 6.183877 1.082504 3.418024 2.173126 5.466801 4.761235 6.963924 0.000000 5.475264 9.820189 5.201120 2.582652 4.904389 6.727870 6.732256 6.810097 4.589880 5.747056 7.291946 8.487989 6.135527 7.650301 3.404703 7.316844 8.859878 3.845741 2.134619 9.189710 3.416493 1.082533 2.169485 7.596640 5.352955 10.188994 4.329331 0.000000 6.287872 9.144876 4.504999 4.496464 6.078735 7.623048 5.849115 6.293102 5.306815 5.653690 7.206674 7.410231 6.289285 7.191736 3.885374 6.447315 8.125855 3.364166 3.371932 8.186983 2.145907 2.144804 1.083133 6.428798 5.813865 9.054394 2.503830 2.498251 0.000000 7.333164 6.272110 5.783734 8.462994 7.367441 8.476220 2.093741 3.955708 7.572654 4.690823 6.104921 2.742824 5.851001 5.003031 6.868422 2.676989 5.012584 5.944053 7.386275 4.037549 5.596383 7.124521 6.246720 1.090394 7.882381 4.502781 5.139640 7.818894 6.332909 0.000000 7.378873 6.280627 6.676340 8.892100 7.272321 8.423070 2.094224 3.960182 7.997912 4.694996 6.116262 2.745567 5.858261 5.010991 7.506787 2.678985 5.019849 6.839348 8.005538 4.042954 6.730052 7.920843 7.295313 1.090311 8.386346 4.507670 6.487835 8.560255 7.499769 1.792613 0.000000 7.135569 7.260338 6.306987 7.929095 6.817226 8.382683 2.021634 4.281247 7.532227 4.588671 6.473341 3.797673 5.891287 5.572431 6.781059 3.219690 5.926911 6.134569 7.016852 5.157775 5.757545 6.691769 6.053744 1.087175 8.054589 5.796370 5.575754 7.202973 6.104662 1.792330 1.792154 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4198,-1.8952,-.7284;-3.8939,-2.124,1.4806;.553,.2947,2.063;4.3668,.0621,-.6862;1.9529,-1.2825,-1.9359;1.3836,-3.3393,-.5428;-2.1593,2.1381,-1.34;-1.822,.0722,-.4857;2.2876,-1.2777,.5759;-.5573,-.0644,-.9634;-1.1726,-1.9233,.2238;-3.8597,1.1301,-.1215;-.2518,-1.2652,-.5052;-2.1833,-1.0593,.2259;2.4471,.1309,.6808;-2.6717,1.1478,-.6428;-3.4802,-1.0551,.7798;1.5739,.9231,1.43;3.4911,.7929,.0325;-4.2707,.0378,.5875;1.7141,2.2913,1.5539;3.6638,2.1637,.1147;2.7682,2.9075,.8803;-2.9894,3.3131,-1.5456;2.0181,-1.7465,1.4394;-5.2707,.0686,1.0033;1.0085,2.8513,2.1543;4.4903,2.6268,-.4089;2.8949,3.9805,.9561;-3.2437,3.7623,-.5852;-3.8925,3.0411,-2.0926;-2.3698,3.9853,-2.1341; 0.3423656 0.1753177 0.1419106 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= 584 RedAO= T EigKep= 1.16D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.50D-07 NBFU= 583 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= 601 601 601 601 601 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.55006736174 -1659.55006736 1 1.654579159850e+03 -8.652110723879e+03 2.964371277277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323870299 LenY= 11323500027 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. PT228.100S 2022-06-14T16:57:54.000 -89.10093 -24.72212 -24.71578 -24.70879 -19.20044 -19.15194 -19.15070 -14.45772 -14.38738 -14.38019 -14.35209 -14.34916 -10.34780 -10.29563 -10.29464 -10.28882 -10.28624 -10.28502 -10.24818 -10.24683 -10.23237 -10.20262 -10.19606 -10.19465 -8.16202 -6.12464 -6.12438 -6.12344 -1.26208 -1.25452 -1.24927 -1.16065 -1.15231 -1.11488 -1.04786 -0.99775 -0.97165 -0.95336 -0.89290 -0.88381 -0.82160 -0.78231 -0.77609 -0.75753 -0.73326 -0.70725 -0.66961 -0.65775 -0.65502 -0.63228 -0.61307 -0.58803 -0.58506 -0.56929 -0.56083 -0.55815 -0.54925 -0.54738 -0.53825 -0.52428 -0.51211 -0.49986 -0.49745 -0.49090 -0.48845 -0.48170 -0.48024 -0.47592 -0.45968 -0.45215 -0.43661 -0.42276 -0.41223 -0.40813 -0.39243 -0.38849 -0.38470 -0.37907 -0.37792 -0.37270 -0.36177 -0.35635 -0.34770 -0.34623 -0.33760 -0.33091 -0.32135 -0.31498 -0.27287 -0.26960 -0.25953 -0.06840 -0.06398 -0.04310 -0.02621 -0.00881 -0.00501 0.00536 0.01138 0.01750 0.02490 0.02642 0.03101 0.03333 0.04180 0.04313 0.04732 0.05157 0.05537 0.05824 0.06347 0.06759 0.06929 0.07259 0.07533 0.07855 0.08392 0.08893 0.09029 0.09497 0.09895 0.10114 0.10507 0.10870 0.11273 0.11388 0.11647 0.12007 0.12242 0.12906 0.13104 0.13304 0.13555 0.14115 0.14426 0.14799 0.15231 0.15569 0.15897 0.15965 0.16101 0.16482 0.16699 0.17465 0.17783 0.18191 0.18292 0.18790 0.19140 0.19599 0.19845 0.20240 0.20328 0.20686 0.21135 0.21381 0.21615 0.21779 0.22216 0.22473 0.22900 0.23319 0.23572 0.23702 0.24112 0.24298 0.24695 0.24959 0.25101 0.25298 0.26020 0.26158 0.26524 0.26630 0.27236 0.27398 0.27901 0.28167 0.28289 0.28974 0.29156 0.29311 0.29904 0.30434 0.30981 0.31097 0.31300 0.31670 0.32245 0.32574 0.32947 0.33265 0.33481 0.34422 0.35145 0.35292 0.35673 0.36077 0.36191 0.36572 0.37153 0.37213 0.37638 0.38374 0.38875 0.38949 0.39412 0.40228 0.40508 0.41611 0.41673 0.42279 0.42711 0.43379 0.43856 0.44045 0.44830 0.45613 0.47020 0.47517 0.47976 0.48629 0.48865 0.49713 0.51042 0.51532 0.51925 0.53159 0.53286 0.54019 0.54525 0.55289 0.55915 0.56696 0.57505 0.57583 0.58398 0.58925 0.59674 0.60041 0.60662 0.61748 0.62260 0.63128 0.64080 0.64812 0.65784 0.66478 0.67551 0.68249 0.69099 0.69542 0.70417 0.71329 0.71479 0.71706 0.72010 0.72626 0.73913 0.74998 0.75746 0.77972 0.78238 0.79274 0.80558 0.81687 0.82096 0.82789 0.83180 0.83740 0.84365 0.85024 0.85687 0.86647 0.87123 0.88128 0.88470 0.89378 0.90059 0.90475 0.91809 0.91877 0.92606 0.93555 0.93948 0.95269 0.95877 0.96271 0.97366 0.97664 0.98732 0.99947 1.00274 1.00469 1.01068 1.01876 1.02589 1.02961 1.03314 1.04010 1.04425 1.05804 1.07723 1.08199 1.08792 1.09514 1.10636 1.11153 1.12446 1.12629 1.13877 1.14965 1.15947 1.16340 1.18033 1.19125 1.19409 1.20496 1.21092 1.21871 1.23655 1.24107 1.25525 1.26822 1.28404 1.29307 1.30182 1.31815 1.34112 1.34383 1.35510 1.36327 1.37533 1.39270 1.42210 1.43452 1.43687 1.44163 1.44578 1.45776 1.46091 1.47320 1.47873 1.48522 1.50831 1.51687 1.52973 1.53937 1.54507 1.54661 1.55254 1.56221 1.57339 1.58052 1.58778 1.59367 1.60089 1.61223 1.62971 1.64181 1.64658 1.65626 1.66410 1.66644 1.68026 1.69606 1.70758 1.71124 1.72139 1.72781 1.74579 1.77482 1.78788 1.80886 1.81135 1.81406 1.82476 1.83625 1.84566 1.85276 1.86705 1.87893 1.88652 1.89608 1.90313 1.91326 1.91816 1.91974 1.95585 1.95938 1.96774 1.97559 1.99080 1.99409 2.00546 2.01445 2.03001 2.04027 2.06133 2.07278 2.10520 2.10894 2.13898 2.14791 2.15772 2.18249 2.18633 2.19170 2.20483 2.21714 2.26919 2.27068 2.28480 2.29742 2.29943 2.30098 2.36302 2.38303 2.38512 2.42732 2.44279 2.44533 2.45372 2.45925 2.47911 2.49818 2.50967 2.51979 2.54465 2.57869 2.60648 2.61975 2.63241 2.63989 2.65021 2.67401 2.68078 2.68391 2.70272 2.70706 2.72676 2.73117 2.73376 2.74100 2.75896 2.77074 2.77759 2.78778 2.79561 2.80830 2.81221 2.81591 2.82294 2.83480 2.83971 2.84462 2.85378 2.86146 2.87543 2.88750 2.90099 2.90451 2.92700 2.96346 2.96691 2.97937 2.99453 3.00135 3.01119 3.01444 3.06067 3.07673 3.08671 3.10148 3.12442 3.14684 3.15235 3.20188 3.21425 3.22605 3.24739 3.26487 3.32987 3.33983 3.35320 3.37868 3.42605 3.43829 3.51326 3.51660 3.55284 3.59308 3.62586 3.63654 3.64727 3.68477 3.70541 3.73825 3.76141 3.77426 3.77701 3.78286 3.79842 3.82465 3.82941 3.85198 3.88183 3.91297 3.94398 3.95939 3.96985 3.97853 3.98404 3.99443 4.01089 4.01331 4.02374 4.05184 4.09492 4.10426 4.11630 4.12353 4.12936 4.23521 4.31224 4.39536 4.43836 4.64811 4.72194 4.78422 4.82072 4.87414 4.88599 4.92242 4.98496 4.99486 5.03100 5.06410 5.07334 5.09572 5.15857 5.29788 5.30610 5.38508 5.43520 5.80625 6.30951 6.33691 6.40093 6.43460 6.46304 6.48673 6.72294 6.74278 6.80368 8.20523 17.35687 17.43085 17.57150 23.51654 23.64844 23.83004 23.84479 23.87659 23.91521 23.94733 23.95498 24.02520 24.07180 24.08409 24.17028 35.44915 35.52785 35.55605 35.67043 35.69394 49.86263 49.91473 49.93396 66.78837 66.80212 66.81252 189.32023 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.086859 -0.210686 -0.075390 -0.156651 -0.211019 -0.188476 -0.161160 -0.275243 -0.572956 0.372048 0.036653 -0.161999 -0.950788 0.086749 1.047084 0.178232 -0.117255 -0.592544 -0.764284 0.042939 0.202773 0.195908 -0.319672 -0.179576 0.377710 0.199170 0.176549 0.177194 0.183936 0.189075 0.190436 0.194385 -0.00000 -5.5795 11.3272 3.8222 13.1926 -127.9742 -139.3441 -144.7327 3.7309 16.0008 -4.8911 9.3761 -1.9938 -7.3824 3.7309 16.0008 -4.8911 -88.4418 157.0298 13.5212 -2.1382 76.4406 12.4765 -19.9207 13.4763 -1.8234 -5.9121 -5653.0172 -2699.6368 -1045.4052 83.6865 -23.9637 5.3378 -83.1206 6.9002 -58.7100 -1322.0420 -1149.4854 -577.3542 -76.9967 111.5371 -49.5386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-06-14T00:00:00.000 0 Wavefunction florasulam CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1659.5500674 RMSD=3.730e-09 Dipole=-1.1609675,-0.0006717,5.0588602 Quadrupole=12.8839964,-5.8704005,-7.0135959,-5.0697062,2.3517493,6.8437718 PG=C01 [X(C12H8F3N5O3S1)] 0 0.8675268867 0.1515279861 -2.3095612792 0 -3.5200019296 -3.1412701308 -0.5561661675 0 1.1199622949 -1.6039414915 0.8830889552 0 3.8751245219 1.6189948373 -1.1612450861 0 1.0700335185 1.5925998715 -2.313483864 0 0.7396197243 -0.6166750519 -3.5403296573 0 -2.2896523808 1.5096997919 1.8902574547 0 -1.9255591882 -0.0152452539 0.2613727713 0 2.1491110746 -0.5356169258 -1.4604746276 0 -0.8865309334 0.6472688298 -0.3112991267 0 -1.3023893385 -1.3100276274 -1.4246038645 0 -3.6356076971 -0.38004434 1.7932124028 0 -0.5828230532 -0.1795279875 -1.2958740888 0 -2.1694569331 -1.193789146 -0.4232926514 0 2.4781926556 -0.0084702831 -0.1820614083 0 -2.6663964599 0.3664215216 1.3608517741 0 -3.2295876262 -1.9855996745 0.0644603226 0 1.9604097578 -0.5465072824 0.9984739704 0 3.339314337 1.081852313 -0.0469037235 0 -3.9233101828 -1.5518477748 1.1538849614 0 2.2727941494 -0.057255112 2.2515599946 0 3.6700693342 1.6164417951 1.1861740798 0 3.1310426325 1.0386680188 2.3338599734 0 -3.0163470568 1.9797728276 3.0576972818 0 2.1069180668 -1.5524129374 -1.5096143942 0 -4.7413310645 -2.1410607802 1.5507673604 0 1.8445147055 -0.5207373526 3.1310912627 0 4.3423202958 2.4635797633 1.234270663 0 3.3854009303 1.4451112173 3.3050876496 0 -2.9194311801 1.2604522143 3.871420379 0 -4.0658956241 2.1351449716 2.8065290254 0 -2.5380773847 2.9213184292 3.315958096 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8675,.1515,-2.3096;-3.52,-3.1413,-.5562;1.12,-1.6039,.8831;3.8751,1.619,-1.1612;1.07,1.5926,-2.3135;.7396,-.6167,-3.5403;-2.2897,1.5097,1.8903;-1.9256,-.0152,.2614;2.1491,-.5356,-1.4605;-.8865,.6473,-.3113;-1.3024,-1.31,-1.4246;-3.6356,-.38,1.7932;-.5828,-.1795,-1.2959;-2.1695,-1.1938,-.4233;2.4782,-.0085,-.1821;-2.6664,.3664,1.3609;-3.2296,-1.9856,.0645;1.9604,-.5465,.9985;3.3393,1.0819,-.0469;-3.9233,-1.5518,1.1539;2.2728,-.0573,2.2516;3.6701,1.6164,1.1862;3.131,1.0387,2.3339;-3.0163,1.9798,3.0577;2.1069,-1.5524,-1.5096;-4.7413,-2.1411,1.5508;1.8445,-.5207,3.1311;4.3423,2.4636,1.2343;3.3854,1.4451,3.3051;-2.9194,1.2605,3.8714;-4.0659,2.1351,2.8065;-2.5381,2.9213,3.316; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 florasulam CONF32 octanol 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 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 608 A 584 A 584 942 608 91 91 2373.6399845912 32 32 32 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 -0.0352310568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.759108 0.000000 3.652179 5.095498 0.000000 3.538041 8.815562 4.707180 0.000000 1.455236 6.823937 4.520890 3.032637 0.000000 1.456464 5.781279 4.548185 4.526550 2.548572 0.000000 5.426867 5.397246 4.725952 6.879541 5.381989 6.571852 0.000000 3.799848 3.603144 3.490800 6.192133 4.264813 4.681649 2.260815 0.000000 1.683916 6.304446 2.773582 2.776871 2.534036 2.513769 5.925652 4.454041 0.000000 2.704724 4.620407 3.243536 4.933561 2.954749 3.829955 2.749434 1.358844 3.454699 0.000000 2.761853 3.004237 3.358514 5.954425 3.852758 3.021065 4.462494 2.215247 3.537493 2.289846 0.000000 6.115026 3.627301 4.994166 8.314811 6.549759 6.902556 2.322100 2.324624 6.638799 3.611338 4.082048 0.000000 1.800187 4.236284 3.110677 4.808961 2.628289 2.641502 3.989761 2.062752 2.759956 1.321067 1.346245 4.347661 0.000000 3.819837 2.373670 3.563024 6.707704 4.672375 4.302523 3.560311 1.384637 4.489874 2.246761 1.329640 2.779330 2.075459 0.000000 2.673219 6.777369 2.350503 2.357724 3.014847 3.830211 5.415874 4.426026 1.421449 3.430461 4.186975 6.435707 3.261849 4.802481 0.000000 5.099679 4.087481 4.295009 7.121896 5.381929 6.048885 1.315025 1.379624 5.653554 2.458228 3.525587 1.297504 3.420165 2.421648 5.384043 0.000000 5.195155 1.343537 4.442342 8.060545 6.078229 5.533812 4.053903 2.370983 5.775662 3.544447 2.527410 2.394002 3.481058 1.410228 6.045541 2.744052 0.000000 3.553131 6.259761 1.355667 3.608312 4.041981 4.700637 4.804820 3.990778 2.466203 3.353458 4.135230 5.654620 3.444813 4.415449 1.396870 4.729915 5.466209 0.000000 3.477766 8.071204 3.606092 1.348099 3.247751 4.674124 5.968326 5.386794 2.455804 4.256352 5.400422 7.360211 4.305133 5.972167 1.395923 6.209845 7.250665 2.376078 0.000000 6.152160 2.369218 5.050806 8.730960 6.844244 6.682299 3.547415 2.673712 6.688939 4.025532 3.684604 1.365517 4.363878 2.385728 6.719078 2.302699 1.362438 5.971015 7.818183 0.000000 4.777258 7.137994 2.365158 4.126077 5.000828 6.017438 4.837541 4.646373 3.744773 4.128672 5.278784 5.934938 4.555633 5.308497 2.442761 5.036712 6.227208 1.381006 2.778123 6.467643 0.000000 4.713850 8.795948 4.118953 2.356360 4.359858 5.992844 6.002117 5.901586 3.734892 4.893294 6.332908 7.597853 5.241485 6.677413 2.435770 6.460949 7.863728 2.763425 1.384076 8.227911 2.426662 0.000000 5.241363 8.370217 3.623888 3.620248 5.113942 6.554782 5.459175 5.565533 4.223688 4.826071 6.268791 6.934883 5.334020 6.378170 2.802244 5.916837 7.399594 2.380424 2.390246 7.607037 1.394421 1.393397 0.000000 6.872730 6.287985 5.889056 8.088388 6.760029 8.023889 1.453262 3.604074 7.309105 4.202597 5.818201 2.747934 5.434906 4.786022 6.681251 2.367415 4.972838 5.949000 7.130164 4.113323 5.724889 6.952897 6.260992 0.000000 2.253757 5.924167 2.588777 3.647704 3.407703 2.620861 6.345510 4.664778 1.018857 3.903242 3.418970 6.727534 3.027409 4.426747 2.069783 5.891183 5.580650 2.706255 3.255407 6.592259 4.050857 4.444362 4.747086 7.719101 0.000000 7.184524 2.632723 5.923601 9.784495 7.914835 7.634386 4.410673 3.756355 7.689163 5.108968 4.622745 2.093462 5.407788 3.377688 7.724776 3.260198 2.125710 6.910930 8.845143 1.083442 7.350599 9.219729 8.526323 4.714624 7.524025 0.000000 5.568406 7.017200 2.598427 5.208261 5.891470 6.762977 4.770082 4.764899 4.601682 4.546746 5.592883 5.642823 5.060278 5.403574 3.411883 4.926370 6.107091 2.135920 3.860359 6.183877 1.082504 3.418024 2.173126 5.466801 4.761235 6.963924 0.000000 5.475264 9.820189 5.201120 2.582652 4.904389 6.727870 6.732256 6.810097 4.589880 5.747056 7.291946 8.487989 6.135527 7.650301 3.404703 7.316844 8.859878 3.845741 2.134619 9.189710 3.416493 1.082533 2.169485 7.596640 5.352955 10.188994 4.329331 0.000000 6.287872 9.144876 4.504999 4.496464 6.078735 7.623048 5.849115 6.293102 5.306815 5.653690 7.206674 7.410231 6.289285 7.191736 3.885374 6.447315 8.125855 3.364166 3.371932 8.186983 2.145907 2.144804 1.083133 6.428798 5.813865 9.054394 2.503830 2.498251 0.000000 7.333164 6.272110 5.783734 8.462994 7.367441 8.476220 2.093741 3.955708 7.572654 4.690823 6.104921 2.742824 5.851001 5.003031 6.868422 2.676989 5.012584 5.944053 7.386275 4.037549 5.596383 7.124521 6.246720 1.090394 7.882381 4.502781 5.139640 7.818894 6.332909 0.000000 7.378873 6.280627 6.676340 8.892100 7.272321 8.423070 2.094224 3.960182 7.997912 4.694996 6.116262 2.745567 5.858261 5.010991 7.506787 2.678985 5.019849 6.839348 8.005538 4.042954 6.730052 7.920843 7.295313 1.090311 8.386346 4.507670 6.487835 8.560255 7.499769 1.792613 0.000000 7.135569 7.260338 6.306987 7.929095 6.817226 8.382683 2.021634 4.281247 7.532227 4.588671 6.473341 3.797673 5.891287 5.572431 6.781059 3.219690 5.926911 6.134569 7.016852 5.157775 5.757545 6.691769 6.053744 1.087175 8.054589 5.796370 5.575754 7.202973 6.104662 1.792330 1.792154 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4198,-1.8952,-.7284;-3.8939,-2.124,1.4806;.553,.2947,2.063;4.3668,.0621,-.6862;1.9529,-1.2825,-1.9359;1.3836,-3.3393,-.5428;-2.1593,2.1381,-1.34;-1.822,.0722,-.4857;2.2876,-1.2777,.5759;-.5573,-.0644,-.9634;-1.1726,-1.9233,.2238;-3.8597,1.1301,-.1215;-.2518,-1.2652,-.5052;-2.1833,-1.0593,.2259;2.4471,.1309,.6808;-2.6717,1.1478,-.6428;-3.4802,-1.0551,.7798;1.5739,.9231,1.43;3.4911,.7929,.0325;-4.2707,.0378,.5875;1.7141,2.2913,1.5539;3.6638,2.1637,.1147;2.7682,2.9075,.8803;-2.9894,3.3131,-1.5456;2.0181,-1.7465,1.4394;-5.2707,.0686,1.0033;1.0085,2.8513,2.1543;4.4903,2.6268,-.4089;2.8949,3.9805,.9561;-3.2437,3.7623,-.5852;-3.8925,3.0411,-2.0926;-2.3698,3.9853,-2.1341; 0.3423656 0.1753177 0.1419106 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= 584 RedAO= T EigKep= 1.16D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.50D-07 NBFU= 583 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= 601 601 601 601 601 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.55006736175 -1659.55006736190 -0.000000000145 -1659.55006736 2 1.654579159481e+03 -8.652110722849e+03 2.964371276616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323870299 LenY= 11323500027 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 4.6074 269.10 0.1328 0.000 88 93 -0.12214 91 92 0.68077 -1659.38074911 2 Singlet-A 4.8413 256.10 0.0756 0.000 89 95 -0.12446 90 92 0.63160 91 93 -0.25581 3 Singlet-A 4.8527 255.50 0.1801 0.000 90 92 0.26312 91 93 0.63135 4 Singlet-A 4.9146 252.28 0.0854 0.000 89 92 0.69206 5 Singlet-A 5.0951 243.34 0.0089 0.000 90 93 0.68633 6 Singlet-A 5.1489 240.80 0.0093 0.000 89 93 0.68952 90 94 -0.10022 7 Singlet-A 5.2582 235.79 0.0084 0.000 89 93 0.11001 89 94 0.10341 89 95 -0.31931 90 92 -0.11326 90 93 -0.13869 90 94 0.49658 91 94 -0.28075 8 Singlet-A 5.3837 230.29 0.0074 0.000 89 95 -0.11500 90 94 0.24451 91 94 0.63797 9 Singlet-A 5.6898 217.91 0.1320 0.000 87 93 0.10087 88 92 -0.19936 89 94 0.60274 90 94 -0.13330 90 95 0.18254 10 Singlet-A 5.7111 217.09 0.0010 0.000 87 92 -0.11970 87 93 0.68099 PT11911.800S 2022-06-14T17:22:46.000 -89.10093 -24.72212 -24.71578 -24.70879 -19.20044 -19.15194 -19.15070 -14.45772 -14.38738 -14.38019 -14.35209 -14.34916 -10.34780 -10.29563 -10.29464 -10.28882 -10.28624 -10.28502 -10.24818 -10.24683 -10.23237 -10.20262 -10.19606 -10.19465 -8.16202 -6.12464 -6.12438 -6.12344 -1.26208 -1.25452 -1.24927 -1.16065 -1.15231 -1.11488 -1.04786 -0.99775 -0.97165 -0.95336 -0.89290 -0.88381 -0.82160 -0.78231 -0.77609 -0.75753 -0.73326 -0.70725 -0.66961 -0.65775 -0.65502 -0.63228 -0.61307 -0.58803 -0.58506 -0.56929 -0.56083 -0.55815 -0.54925 -0.54738 -0.53825 -0.52428 -0.51211 -0.49986 -0.49745 -0.49090 -0.48845 -0.48170 -0.48024 -0.47592 -0.45968 -0.45215 -0.43661 -0.42276 -0.41223 -0.40813 -0.39243 -0.38849 -0.38470 -0.37907 -0.37792 -0.37270 -0.36177 -0.35635 -0.34770 -0.34623 -0.33760 -0.33091 -0.32135 -0.31498 -0.27287 -0.26960 -0.25953 -0.06840 -0.06398 -0.04310 -0.02621 -0.00881 -0.00501 0.00536 0.01138 0.01750 0.02490 0.02642 0.03101 0.03333 0.04180 0.04313 0.04732 0.05157 0.05537 0.05824 0.06347 0.06759 0.06929 0.07259 0.07533 0.07855 0.08392 0.08893 0.09029 0.09497 0.09895 0.10114 0.10507 0.10870 0.11273 0.11388 0.11647 0.12007 0.12242 0.12906 0.13104 0.13304 0.13555 0.14115 0.14426 0.14799 0.15231 0.15569 0.15897 0.15965 0.16101 0.16482 0.16699 0.17465 0.17783 0.18191 0.18292 0.18790 0.19140 0.19599 0.19845 0.20240 0.20328 0.20686 0.21135 0.21381 0.21615 0.21779 0.22216 0.22473 0.22900 0.23319 0.23572 0.23702 0.24112 0.24298 0.24695 0.24959 0.25101 0.25298 0.26020 0.26158 0.26524 0.26630 0.27236 0.27398 0.27901 0.28167 0.28289 0.28974 0.29156 0.29311 0.29904 0.30434 0.30981 0.31097 0.31300 0.31670 0.32245 0.32574 0.32947 0.33265 0.33481 0.34422 0.35145 0.35292 0.35673 0.36077 0.36191 0.36572 0.37153 0.37213 0.37638 0.38374 0.38875 0.38949 0.39412 0.40228 0.40508 0.41611 0.41673 0.42279 0.42711 0.43379 0.43856 0.44045 0.44830 0.45613 0.47020 0.47517 0.47976 0.48629 0.48865 0.49713 0.51042 0.51532 0.51925 0.53159 0.53286 0.54019 0.54525 0.55289 0.55915 0.56696 0.57505 0.57583 0.58398 0.58925 0.59674 0.60041 0.60662 0.61748 0.62260 0.63128 0.64080 0.64812 0.65784 0.66478 0.67551 0.68249 0.69099 0.69542 0.70417 0.71329 0.71479 0.71706 0.72010 0.72626 0.73913 0.74998 0.75746 0.77972 0.78238 0.79274 0.80558 0.81687 0.82096 0.82789 0.83180 0.83740 0.84365 0.85024 0.85687 0.86647 0.87123 0.88128 0.88470 0.89378 0.90059 0.90475 0.91809 0.91877 0.92606 0.93555 0.93948 0.95269 0.95877 0.96271 0.97366 0.97664 0.98732 0.99947 1.00274 1.00469 1.01068 1.01876 1.02589 1.02961 1.03314 1.04010 1.04425 1.05804 1.07723 1.08199 1.08792 1.09514 1.10636 1.11153 1.12446 1.12629 1.13877 1.14965 1.15947 1.16340 1.18033 1.19125 1.19409 1.20496 1.21092 1.21871 1.23655 1.24107 1.25525 1.26822 1.28404 1.29307 1.30182 1.31815 1.34112 1.34383 1.35510 1.36327 1.37533 1.39270 1.42210 1.43452 1.43687 1.44163 1.44578 1.45776 1.46091 1.47320 1.47873 1.48522 1.50831 1.51687 1.52973 1.53937 1.54507 1.54661 1.55254 1.56221 1.57339 1.58052 1.58778 1.59367 1.60089 1.61223 1.62971 1.64181 1.64658 1.65626 1.66410 1.66644 1.68026 1.69606 1.70758 1.71124 1.72139 1.72781 1.74579 1.77482 1.78788 1.80886 1.81135 1.81406 1.82476 1.83625 1.84566 1.85276 1.86705 1.87893 1.88652 1.89608 1.90313 1.91326 1.91816 1.91974 1.95585 1.95938 1.96774 1.97559 1.99080 1.99409 2.00546 2.01445 2.03001 2.04027 2.06133 2.07278 2.10520 2.10894 2.13898 2.14791 2.15772 2.18249 2.18633 2.19170 2.20483 2.21714 2.26919 2.27068 2.28480 2.29742 2.29943 2.30098 2.36302 2.38303 2.38512 2.42732 2.44279 2.44533 2.45372 2.45925 2.47911 2.49818 2.50967 2.51979 2.54465 2.57869 2.60648 2.61975 2.63241 2.63989 2.65021 2.67401 2.68078 2.68391 2.70272 2.70706 2.72676 2.73117 2.73376 2.74100 2.75896 2.77074 2.77759 2.78778 2.79561 2.80830 2.81221 2.81591 2.82294 2.83480 2.83971 2.84462 2.85378 2.86146 2.87543 2.88750 2.90099 2.90451 2.92700 2.96346 2.96691 2.97937 2.99453 3.00135 3.01119 3.01444 3.06067 3.07673 3.08671 3.10148 3.12442 3.14684 3.15235 3.20188 3.21425 3.22605 3.24739 3.26487 3.32987 3.33983 3.35320 3.37868 3.42605 3.43829 3.51326 3.51660 3.55284 3.59308 3.62586 3.63654 3.64727 3.68477 3.70541 3.73825 3.76141 3.77426 3.77701 3.78286 3.79842 3.82465 3.82941 3.85198 3.88183 3.91297 3.94398 3.95939 3.96985 3.97853 3.98404 3.99443 4.01089 4.01331 4.02374 4.05184 4.09492 4.10426 4.11630 4.12353 4.12936 4.23521 4.31224 4.39536 4.43836 4.64811 4.72194 4.78422 4.82072 4.87414 4.88599 4.92242 4.98496 4.99486 5.03100 5.06410 5.07334 5.09572 5.15857 5.29788 5.30610 5.38508 5.43520 5.80625 6.30951 6.33691 6.40093 6.43460 6.46304 6.48673 6.72294 6.74278 6.80368 8.20523 17.35687 17.43085 17.57150 23.51654 23.64844 23.83004 23.84479 23.87659 23.91521 23.94733 23.95498 24.02520 24.07180 24.08409 24.17028 35.44915 35.52785 35.55605 35.67043 35.69394 49.86263 49.91473 49.93396 66.78837 66.80212 66.81252 189.32023 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.086859 -0.210686 -0.075390 -0.156651 -0.211019 -0.188476 -0.161160 -0.275243 -0.572956 0.372048 0.036653 -0.161999 -0.950789 0.086749 1.047084 0.178232 -0.117255 -0.592544 -0.764284 0.042939 0.202773 0.195908 -0.319672 -0.179576 0.377710 0.199170 0.176549 0.177194 0.183936 0.189075 0.190436 0.194385 -0.00000 -5.5795 11.3272 3.8222 13.1926 -127.9742 -139.3441 -144.7327 3.7309 16.0008 -4.8911 9.3761 -1.9938 -7.3824 3.7309 16.0008 -4.8911 -88.4418 157.0298 13.5212 -2.1382 76.4406 12.4765 -19.9207 13.4763 -1.8234 -5.9121 -5653.0172 -2699.6368 -1045.4052 83.6866 -23.9637 5.3378 -83.1206 6.9002 -58.7100 -1322.0420 -1149.4854 -577.3542 -76.9967 111.5370 -49.5386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum florasulam CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1659.5500674 RMSD=2.336e-09 PG=C01 [X(C12H8F3N5O3S1)] 0 0.8675268867 0.1515279861 -2.3095612792 0 -3.5200019296 -3.1412701308 -0.5561661675 0 1.1199622949 -1.6039414915 0.8830889552 0 3.8751245219 1.6189948373 -1.1612450861 0 1.0700335185 1.5925998715 -2.313483864 0 0.7396197243 -0.6166750519 -3.5403296573 0 -2.2896523808 1.5096997919 1.8902574547 0 -1.9255591882 -0.0152452539 0.2613727713 0 2.1491110746 -0.5356169258 -1.4604746276 0 -0.8865309334 0.6472688298 -0.3112991267 0 -1.3023893385 -1.3100276274 -1.4246038645 0 -3.6356076971 -0.38004434 1.7932124028 0 -0.5828230532 -0.1795279875 -1.2958740888 0 -2.1694569331 -1.193789146 -0.4232926514 0 2.4781926556 -0.0084702831 -0.1820614083 0 -2.6663964599 0.3664215216 1.3608517741 0 -3.2295876262 -1.9855996745 0.0644603226 0 1.9604097578 -0.5465072824 0.9984739704 0 3.339314337 1.081852313 -0.0469037235 0 -3.9233101828 -1.5518477748 1.1538849614 0 2.2727941494 -0.057255112 2.2515599946 0 3.6700693342 1.6164417951 1.1861740798 0 3.1310426325 1.0386680188 2.3338599734 0 -3.0163470568 1.9797728276 3.0576972818 0 2.1069180668 -1.5524129374 -1.5096143942 0 -4.7413310645 -2.1410607802 1.5507673604 0 1.8445147055 -0.5207373526 3.1310912627 0 4.3423202958 2.4635797633 1.234270663 0 3.3854009303 1.4451112173 3.3050876496 0 -2.9194311801 1.2604522143 3.871420379 0 -4.0658956241 2.1351449716 2.8065290254 0 -2.5380773847 2.9213184292 3.315958096 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8675,.1515,-2.3096;-3.52,-3.1413,-.5562;1.12,-1.6039,.8831;3.8751,1.619,-1.1612;1.07,1.5926,-2.3135;.7396,-.6167,-3.5403;-2.2897,1.5097,1.8903;-1.9256,-.0152,.2614;2.1491,-.5356,-1.4605;-.8865,.6473,-.3113;-1.3024,-1.31,-1.4246;-3.6356,-.38,1.7932;-.5828,-.1795,-1.2959;-2.1695,-1.1938,-.4233;2.4782,-.0085,-.1821;-2.6664,.3664,1.3609;-3.2296,-1.9856,.0645;1.9604,-.5465,.9985;3.3393,1.0819,-.0469;-3.9233,-1.5518,1.1539;2.2728,-.0573,2.2516;3.6701,1.6164,1.1862;3.131,1.0387,2.3339;-3.0163,1.9798,3.0577;2.1069,-1.5524,-1.5096;-4.7413,-2.1411,1.5508;1.8445,-.5207,3.1311;4.3423,2.4636,1.2343;3.3854,1.4451,3.3051;-2.9194,1.2605,3.8714;-4.0659,2.1351,2.8065;-2.5381,2.9213,3.316; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point florasulam CONF32 octanol 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 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1160 A 1016 A 1016 1494 1160 91 91 2373.6399845912 32 32 32 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 -0.0352310568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.759108 0.000000 3.652179 5.095498 0.000000 3.538041 8.815562 4.707180 0.000000 1.455236 6.823937 4.520890 3.032637 0.000000 1.456464 5.781279 4.548185 4.526550 2.548572 0.000000 5.426867 5.397246 4.725952 6.879541 5.381989 6.571852 0.000000 3.799848 3.603144 3.490800 6.192133 4.264813 4.681649 2.260815 0.000000 1.683916 6.304446 2.773582 2.776871 2.534036 2.513769 5.925652 4.454041 0.000000 2.704724 4.620407 3.243536 4.933561 2.954749 3.829955 2.749434 1.358844 3.454699 0.000000 2.761853 3.004237 3.358514 5.954425 3.852758 3.021065 4.462494 2.215247 3.537493 2.289846 0.000000 6.115026 3.627301 4.994166 8.314811 6.549759 6.902556 2.322100 2.324624 6.638799 3.611338 4.082048 0.000000 1.800187 4.236284 3.110677 4.808961 2.628289 2.641502 3.989761 2.062752 2.759956 1.321067 1.346245 4.347661 0.000000 3.819837 2.373670 3.563024 6.707704 4.672375 4.302523 3.560311 1.384637 4.489874 2.246761 1.329640 2.779330 2.075459 0.000000 2.673219 6.777369 2.350503 2.357724 3.014847 3.830211 5.415874 4.426026 1.421449 3.430461 4.186975 6.435707 3.261849 4.802481 0.000000 5.099679 4.087481 4.295009 7.121896 5.381929 6.048885 1.315025 1.379624 5.653554 2.458228 3.525587 1.297504 3.420165 2.421648 5.384043 0.000000 5.195155 1.343537 4.442342 8.060545 6.078229 5.533812 4.053903 2.370983 5.775662 3.544447 2.527410 2.394002 3.481058 1.410228 6.045541 2.744052 0.000000 3.553131 6.259761 1.355667 3.608312 4.041981 4.700637 4.804820 3.990778 2.466203 3.353458 4.135230 5.654620 3.444813 4.415449 1.396870 4.729915 5.466209 0.000000 3.477766 8.071204 3.606092 1.348099 3.247751 4.674124 5.968326 5.386794 2.455804 4.256352 5.400422 7.360211 4.305133 5.972167 1.395923 6.209845 7.250665 2.376078 0.000000 6.152160 2.369218 5.050806 8.730960 6.844244 6.682299 3.547415 2.673712 6.688939 4.025532 3.684604 1.365517 4.363878 2.385728 6.719078 2.302699 1.362438 5.971015 7.818183 0.000000 4.777258 7.137994 2.365158 4.126077 5.000828 6.017438 4.837541 4.646373 3.744773 4.128672 5.278784 5.934938 4.555633 5.308497 2.442761 5.036712 6.227208 1.381006 2.778123 6.467643 0.000000 4.713850 8.795948 4.118953 2.356360 4.359858 5.992844 6.002117 5.901586 3.734892 4.893294 6.332908 7.597853 5.241485 6.677413 2.435770 6.460949 7.863728 2.763425 1.384076 8.227911 2.426662 0.000000 5.241363 8.370217 3.623888 3.620248 5.113942 6.554782 5.459175 5.565533 4.223688 4.826071 6.268791 6.934883 5.334020 6.378170 2.802244 5.916837 7.399594 2.380424 2.390246 7.607037 1.394421 1.393397 0.000000 6.872730 6.287985 5.889056 8.088388 6.760029 8.023889 1.453262 3.604074 7.309105 4.202597 5.818201 2.747934 5.434906 4.786022 6.681251 2.367415 4.972838 5.949000 7.130164 4.113323 5.724889 6.952897 6.260992 0.000000 2.253757 5.924167 2.588777 3.647704 3.407703 2.620861 6.345510 4.664778 1.018857 3.903242 3.418970 6.727534 3.027409 4.426747 2.069783 5.891183 5.580650 2.706255 3.255407 6.592259 4.050857 4.444362 4.747086 7.719101 0.000000 7.184524 2.632723 5.923601 9.784495 7.914835 7.634386 4.410673 3.756355 7.689163 5.108968 4.622745 2.093462 5.407788 3.377688 7.724776 3.260198 2.125710 6.910930 8.845143 1.083442 7.350599 9.219729 8.526323 4.714624 7.524025 0.000000 5.568406 7.017200 2.598427 5.208261 5.891470 6.762977 4.770082 4.764899 4.601682 4.546746 5.592883 5.642823 5.060278 5.403574 3.411883 4.926370 6.107091 2.135920 3.860359 6.183877 1.082504 3.418024 2.173126 5.466801 4.761235 6.963924 0.000000 5.475264 9.820189 5.201120 2.582652 4.904389 6.727870 6.732256 6.810097 4.589880 5.747056 7.291946 8.487989 6.135527 7.650301 3.404703 7.316844 8.859878 3.845741 2.134619 9.189710 3.416493 1.082533 2.169485 7.596640 5.352955 10.188994 4.329331 0.000000 6.287872 9.144876 4.504999 4.496464 6.078735 7.623048 5.849115 6.293102 5.306815 5.653690 7.206674 7.410231 6.289285 7.191736 3.885374 6.447315 8.125855 3.364166 3.371932 8.186983 2.145907 2.144804 1.083133 6.428798 5.813865 9.054394 2.503830 2.498251 0.000000 7.333164 6.272110 5.783734 8.462994 7.367441 8.476220 2.093741 3.955708 7.572654 4.690823 6.104921 2.742824 5.851001 5.003031 6.868422 2.676989 5.012584 5.944053 7.386275 4.037549 5.596383 7.124521 6.246720 1.090394 7.882381 4.502781 5.139640 7.818894 6.332909 0.000000 7.378873 6.280627 6.676340 8.892100 7.272321 8.423070 2.094224 3.960182 7.997912 4.694996 6.116262 2.745567 5.858261 5.010991 7.506787 2.678985 5.019849 6.839348 8.005538 4.042954 6.730052 7.920843 7.295313 1.090311 8.386346 4.507670 6.487835 8.560255 7.499769 1.792613 0.000000 7.135569 7.260338 6.306987 7.929095 6.817226 8.382683 2.021634 4.281247 7.532227 4.588671 6.473341 3.797673 5.891287 5.572431 6.781059 3.219690 5.926911 6.134569 7.016852 5.157775 5.757545 6.691769 6.053744 1.087175 8.054589 5.796370 5.575754 7.202973 6.104662 1.792330 1.792154 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4198,-1.8952,-.7284;-3.8939,-2.124,1.4806;.553,.2947,2.063;4.3668,.0621,-.6862;1.9529,-1.2825,-1.9359;1.3836,-3.3393,-.5428;-2.1593,2.1381,-1.34;-1.822,.0722,-.4857;2.2876,-1.2777,.5759;-.5573,-.0644,-.9634;-1.1726,-1.9233,.2238;-3.8597,1.1301,-.1215;-.2518,-1.2652,-.5052;-2.1833,-1.0593,.2259;2.4471,.1309,.6808;-2.6717,1.1478,-.6428;-3.4802,-1.0551,.7798;1.5739,.9231,1.43;3.4911,.7929,.0325;-4.2707,.0378,.5875;1.7141,2.2913,1.5539;3.6638,2.1637,.1147;2.7682,2.9075,.8803;-2.9894,3.3131,-1.5456;2.0181,-1.7465,1.4394;-5.2707,.0686,1.0033;1.0085,2.8513,2.1543;4.4903,2.6268,-.4089;2.8949,3.9805,.9561;-3.2437,3.7623,-.5852;-3.8925,3.0411,-2.0926;-2.3698,3.9853,-2.1341; 0.3423656 0.1753177 0.1419106 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= 1016 RedAO= T EigKep= 1.66D-06 NBF= 1016 NBsUse= 1013 1.00D-06 EigRej= 7.97D-07 NBFU= 1013 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= 1141 1141 1141 1141 1141 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.55264416810 -1659.68764692962 -0.135002761519 -1659.68414323643 0.003503693187 -1659.69050806194 -0.006364825504 -1659.69064311104 -0.000135049099 -1659.69065979363 -0.000016682591 -1659.69066228551 -0.000002491878 -1659.69066251314 -0.000000227636 -1659.69066254270 -0.000000029561 -1659.69066254504 -0.000000002333 -1659.69066254520 -0.000000000166 -1659.69066254533 -0.000000000124 -1659.69066255 12 1.653967380992e+03 -8.652673160304e+03 2.965404897376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321910187 LenY= 11320563427 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. PT12266.400S 2022-06-14T17:49:01.000 -89.07945 -24.72090 -24.71462 -24.70809 -19.19904 -19.14957 -19.14805 -14.45381 -14.38359 -14.37760 -14.34829 -14.34579 -10.34303 -10.29100 -10.29025 -10.28371 -10.28269 -10.28150 -10.24459 -10.24311 -10.23001 -10.19998 -10.19309 -10.19180 -8.13441 -6.09802 -6.09687 -6.09641 -1.25794 -1.25059 -1.24568 -1.15082 -1.14123 -1.10928 -1.03617 -0.99215 -0.96573 -0.94786 -0.88716 -0.87979 -0.81694 -0.77730 -0.77299 -0.75311 -0.72717 -0.70283 -0.66462 -0.65357 -0.65208 -0.62766 -0.60860 -0.58508 -0.57984 -0.56516 -0.55688 -0.55418 -0.54626 -0.54346 -0.53443 -0.51735 -0.50948 -0.49854 -0.49531 -0.48743 -0.48714 -0.48002 -0.47762 -0.47194 -0.45825 -0.45034 -0.43390 -0.42083 -0.41025 -0.40591 -0.39044 -0.38661 -0.38266 -0.37739 -0.37578 -0.37070 -0.36070 -0.35478 -0.34688 -0.34471 -0.33593 -0.32846 -0.31907 -0.31247 -0.27083 -0.26784 -0.25709 -0.06691 -0.06190 -0.04102 -0.02485 -0.00801 -0.00398 0.00498 0.01125 0.01719 0.02378 0.02578 0.03073 0.03381 0.04101 0.04252 0.04689 0.05068 0.05609 0.05883 0.06374 0.06673 0.06879 0.07211 0.07753 0.07849 0.08241 0.08727 0.09026 0.09349 0.09733 0.09982 0.10463 0.10756 0.11187 0.11372 0.11732 0.11959 0.12300 0.12742 0.12882 0.13288 0.13550 0.13870 0.14150 0.14656 0.15078 0.15282 0.15462 0.15728 0.15902 0.16278 0.16423 0.17134 0.17449 0.17819 0.17960 0.18496 0.18666 0.19111 0.19424 0.19760 0.19860 0.20088 0.20388 0.20864 0.21093 0.21264 0.21537 0.22069 0.22204 0.22871 0.23125 0.23375 0.23555 0.23612 0.24003 0.24240 0.24592 0.24858 0.25388 0.25704 0.26073 0.26269 0.26473 0.26974 0.27313 0.27354 0.28032 0.28177 0.28393 0.28584 0.29063 0.29623 0.29874 0.30140 0.30516 0.30788 0.31373 0.31587 0.31837 0.32283 0.32511 0.32714 0.33357 0.33737 0.34045 0.34220 0.34643 0.34842 0.35371 0.35674 0.35971 0.36143 0.36640 0.36739 0.37239 0.37382 0.37883 0.38241 0.38356 0.38682 0.39117 0.39215 0.39919 0.40104 0.40920 0.41219 0.41593 0.42039 0.42288 0.42875 0.43414 0.43919 0.44585 0.45077 0.45665 0.46074 0.46401 0.46595 0.46923 0.47411 0.47527 0.48066 0.48367 0.48800 0.49706 0.50200 0.50322 0.51126 0.51259 0.51677 0.51790 0.53243 0.53513 0.54298 0.54695 0.55036 0.55281 0.55996 0.56190 0.56738 0.57322 0.57467 0.57612 0.57798 0.58169 0.58546 0.59147 0.59454 0.60581 0.60959 0.61527 0.61888 0.62495 0.62959 0.63664 0.63907 0.64333 0.64822 0.65335 0.65723 0.66065 0.66426 0.67148 0.67564 0.67669 0.68417 0.68553 0.69360 0.69648 0.69822 0.70301 0.70638 0.70785 0.71399 0.72368 0.72919 0.73128 0.73536 0.73922 0.74518 0.74918 0.75326 0.75983 0.76330 0.76981 0.77627 0.78237 0.78643 0.78737 0.79045 0.79352 0.80397 0.80666 0.81195 0.81835 0.82604 0.82955 0.83942 0.84700 0.85160 0.85401 0.85740 0.86902 0.86957 0.87795 0.88237 0.88690 0.89448 0.89866 0.90841 0.91302 0.92192 0.92599 0.92718 0.93110 0.93324 0.93873 0.94991 0.95573 0.96690 0.97541 0.97857 0.98215 0.99429 0.99586 0.99890 1.00850 1.01261 1.02121 1.02714 1.03039 1.03241 1.03936 1.04556 1.05457 1.06294 1.06754 1.07520 1.08277 1.08800 1.08912 1.09875 1.10583 1.11144 1.11290 1.12330 1.12588 1.12757 1.13573 1.13836 1.14222 1.14827 1.14993 1.15343 1.15875 1.16414 1.17177 1.17738 1.18442 1.19112 1.19681 1.19867 1.20363 1.20999 1.21423 1.21984 1.22215 1.22630 1.22771 1.23311 1.23541 1.23795 1.24878 1.25406 1.26694 1.26956 1.27336 1.28011 1.28570 1.28809 1.29462 1.29624 1.30385 1.30573 1.31723 1.31834 1.32521 1.33111 1.33955 1.34396 1.34769 1.34990 1.35184 1.35832 1.36022 1.36576 1.37059 1.37856 1.38349 1.38708 1.39042 1.39343 1.40592 1.41003 1.41435 1.42598 1.43015 1.43223 1.43603 1.43896 1.44820 1.45118 1.46383 1.46524 1.46871 1.47714 1.48282 1.48586 1.49026 1.49751 1.50097 1.51280 1.52384 1.52953 1.53665 1.54184 1.55291 1.55709 1.55909 1.56023 1.56268 1.57060 1.57668 1.58262 1.59248 1.59438 1.60200 1.61097 1.62798 1.63421 1.63913 1.64495 1.66341 1.67484 1.68047 1.69066 1.69416 1.70745 1.71462 1.72552 1.73168 1.74386 1.74703 1.76287 1.76979 1.77379 1.77680 1.79149 1.79552 1.80166 1.81191 1.81811 1.82828 1.83679 1.85414 1.85778 1.86541 1.88612 1.89415 1.91362 1.91768 1.92689 1.93483 1.94432 1.95373 1.95783 1.96581 1.98271 1.98474 1.99484 2.00164 2.01122 2.01829 2.02207 2.03237 2.03452 2.05518 2.07022 2.07295 2.07748 2.08051 2.09367 2.10307 2.10652 2.11317 2.11892 2.12894 2.13436 2.14371 2.15942 2.17104 2.19173 2.19540 2.20067 2.21382 2.22447 2.23663 2.24222 2.25681 2.26310 2.27333 2.29088 2.30982 2.31962 2.33253 2.33778 2.34728 2.36199 2.37363 2.38329 2.39824 2.40632 2.42240 2.43079 2.44043 2.44712 2.45676 2.46849 2.47950 2.48332 2.52765 2.55142 2.56439 2.57670 2.58338 2.58713 2.59952 2.61257 2.62389 2.64516 2.65807 2.67899 2.68248 2.69144 2.69436 2.70906 2.72247 2.74036 2.74526 2.75626 2.76685 2.77616 2.78913 2.79205 2.79994 2.80598 2.81299 2.81862 2.83709 2.84326 2.84897 2.85706 2.86531 2.86973 2.87928 2.88581 2.89822 2.90093 2.91383 2.91671 2.92130 2.92838 2.93720 2.94615 2.95101 2.96275 2.96870 2.97355 2.97578 2.97794 2.99178 3.01597 3.02288 3.03082 3.04175 3.05436 3.06299 3.07160 3.07783 3.09227 3.10315 3.11907 3.13262 3.16577 3.18531 3.19006 3.19221 3.19964 3.21162 3.23403 3.24101 3.24877 3.25406 3.26009 3.26718 3.27510 3.28751 3.29710 3.30163 3.30551 3.31602 3.32153 3.33072 3.34699 3.35113 3.36504 3.36940 3.37581 3.38146 3.38953 3.39822 3.40727 3.41567 3.42892 3.43844 3.44911 3.45970 3.46992 3.48925 3.49533 3.50126 3.50954 3.51023 3.52225 3.53249 3.54660 3.55881 3.56543 3.57309 3.57740 3.58637 3.60527 3.61141 3.61916 3.62994 3.64158 3.64777 3.65338 3.65977 3.67205 3.68214 3.69525 3.70030 3.72037 3.73123 3.74179 3.74692 3.75656 3.76079 3.77280 3.78142 3.78294 3.78748 3.80381 3.80873 3.82589 3.83071 3.84113 3.85672 3.86715 3.87988 3.88941 3.91969 3.93155 3.96735 3.99561 4.00548 4.01250 4.02773 4.04045 4.05455 4.06114 4.07103 4.11761 4.13648 4.14541 4.15156 4.16235 4.17032 4.17557 4.18137 4.20167 4.21086 4.22200 4.23248 4.23541 4.25132 4.26589 4.27197 4.27651 4.28941 4.29288 4.29986 4.31104 4.33478 4.33818 4.34736 4.35776 4.36491 4.36975 4.37578 4.38557 4.40762 4.41011 4.41381 4.42140 4.43190 4.45815 4.46479 4.47035 4.48174 4.50134 4.50645 4.51524 4.52330 4.54720 4.54928 4.56236 4.58231 4.59398 4.61047 4.64298 4.65969 4.67736 4.68187 4.68794 4.70400 4.71437 4.72420 4.74240 4.74662 4.75632 4.76892 4.78083 4.78777 4.80453 4.81985 4.82715 4.83235 4.84920 4.85714 4.87788 4.88849 4.91299 4.93119 4.94032 4.94432 4.95133 4.95537 4.97448 4.99155 5.01387 5.02110 5.02512 5.03545 5.04450 5.04564 5.07199 5.07756 5.10697 5.11780 5.13491 5.16663 5.17890 5.18740 5.19593 5.21455 5.22330 5.24372 5.24971 5.28277 5.29811 5.31398 5.32236 5.32482 5.33269 5.33968 5.37159 5.39516 5.40195 5.44026 5.46466 5.47656 5.49635 5.51607 5.59125 5.64846 5.67082 5.68198 5.69388 5.70011 5.72488 5.74547 5.79501 5.84864 5.86650 5.88728 5.89916 5.91210 5.92455 5.95794 5.96689 5.99840 6.01905 6.05897 6.07520 6.10250 6.23522 6.26859 6.34847 6.39179 6.45780 6.47360 6.48711 6.51369 6.57085 6.58792 6.60914 6.61911 6.62199 6.63224 6.64284 6.64442 6.67189 6.72171 6.72550 6.74150 6.75403 6.75657 6.76344 6.77959 6.82517 6.85131 6.89415 6.89980 6.90420 6.93032 6.93710 6.94952 6.95696 6.99973 7.03558 7.08135 7.11829 7.13178 7.15719 7.19158 7.23724 7.23897 7.25423 7.26964 7.27555 7.28943 7.29699 7.31619 7.32578 7.33388 7.35837 7.36454 7.37139 7.38370 7.38995 7.41425 7.43056 7.45874 7.47129 7.49703 7.50578 7.52769 7.53426 7.57785 7.58950 7.60407 7.61598 7.63646 7.64223 7.64811 7.71257 7.72518 7.73299 7.74336 7.75336 7.83137 7.90552 7.91590 7.91874 7.95114 7.96075 7.98266 8.03049 8.06583 8.07858 8.08599 8.16584 8.20660 8.21832 8.23905 8.28725 8.30408 8.31713 8.37888 8.43072 8.50050 8.54299 8.80771 8.87121 8.91060 9.19869 9.35822 10.16562 10.33455 10.35770 10.41996 10.47409 10.49117 10.50101 10.53635 10.54393 10.59886 10.62219 10.66008 10.69383 10.70751 10.77746 10.91787 10.93042 10.98137 11.11973 11.13562 11.21990 11.27204 11.46230 11.71078 12.23361 14.32445 14.35068 14.35617 14.38477 14.39522 14.44414 14.47039 14.48515 14.50548 14.51938 14.52597 14.63046 14.78211 15.01712 15.07880 17.84798 17.94220 18.23865 19.31330 19.33388 19.34194 19.35801 19.36183 19.37480 19.38816 19.39257 19.41320 19.47570 19.49006 19.49789 19.74327 19.74872 19.76235 24.08121 24.29168 24.53916 24.94019 25.00192 25.01474 25.19367 25.23988 25.36653 25.42571 25.62547 25.79323 35.92741 36.16868 36.21150 36.33150 36.37651 50.07004 50.17921 50.28714 67.02722 67.03371 67.04458 190.25936 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.876484 -0.576804 -0.508923 -0.559000 -0.577048 -0.500718 -0.583217 -0.888383 -0.793745 -0.235655 -1.004808 -1.053625 0.769778 0.905242 1.003939 1.332706 0.566652 0.350745 0.479046 0.275141 -0.332750 -0.381348 0.048120 -0.110738 0.282700 0.189723 0.171242 0.169479 0.160567 0.181281 0.178041 0.165876 -0.00000 -5.3196 10.9287 3.7221 12.7117 -127.1389 -138.3552 -143.4396 3.3304 15.3987 -5.2215 9.1724 -2.0440 -7.1284 3.3304 15.3987 -5.2215 -83.0962 147.8179 12.4263 -2.2755 71.0359 12.1438 -18.8300 12.1708 -1.9571 -5.6399 -5624.2234 -2680.8440 -1035.8594 78.3000 -30.7612 0.5929 -82.6973 2.2518 -58.3283 -1318.8535 -1142.0610 -575.4409 -77.1405 107.2157 -49.3145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-06-14T00:00:00.000 0 Single Point florasulamCONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1659.6906625 RMSD=4.986e-09 Dipole=-1.0922957,-0.0066287,4.8804233 Quadrupole=12.4338867,-5.4327218,-7.0011649,-4.9467872,1.9489379,6.7739372 PG=C01 [X(C12H8F3N5O3S1)] 0 0.8675268867 0.1515279861 -2.3095612792 0 -3.5200019296 -3.1412701308 -0.5561661675 0 1.1199622949 -1.6039414915 0.8830889552 0 3.8751245219 1.6189948373 -1.1612450861 0 1.0700335185 1.5925998715 -2.313483864 0 0.7396197243 -0.6166750519 -3.5403296573 0 -2.2896523808 1.5096997919 1.8902574547 0 -1.9255591882 -0.0152452539 0.2613727713 0 2.1491110746 -0.5356169258 -1.4604746276 0 -0.8865309334 0.6472688298 -0.3112991267 0 -1.3023893385 -1.3100276274 -1.4246038645 0 -3.6356076971 -0.38004434 1.7932124028 0 -0.5828230532 -0.1795279875 -1.2958740888 0 -2.1694569331 -1.193789146 -0.4232926514 0 2.4781926556 -0.0084702831 -0.1820614083 0 -2.6663964599 0.3664215216 1.3608517741 0 -3.2295876262 -1.9855996745 0.0644603226 0 1.9604097578 -0.5465072824 0.9984739704 0 3.339314337 1.081852313 -0.0469037235 0 -3.9233101828 -1.5518477748 1.1538849614 0 2.2727941494 -0.057255112 2.2515599946 0 3.6700693342 1.6164417951 1.1861740798 0 3.1310426325 1.0386680188 2.3338599734 0 -3.0163470568 1.9797728276 3.0576972818 0 2.1069180668 -1.5524129374 -1.5096143942 0 -4.7413310645 -2.1410607802 1.5507673604 0 1.8445147055 -0.5207373526 3.1310912627 0 4.3423202958 2.4635797633 1.234270663 0 3.3854009303 1.4451112173 3.3050876496 0 -2.9194311801 1.2604522143 3.871420379 0 -4.0658956241 2.1351449716 2.8065290254 0 -2.5380773847 2.9213184292 3.315958096