Gaussian 16 GINC-DEPAZ22 APULGAR Optimization trifloxysulfuron_Na CONF3 gas EM64L-G16RevC.01 14-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 112 112 730 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C14H14F3N5O6S)] C1[X(C14H14F3N5O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 423.2399095999998 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.607,-1.8122,.3891;-5.0303,1.2912,-.508;-6.1444,-.5282,-.7832;-5.156,.3906,-2.4663;-3.7042,-1.0398,.4529;.0182,-2.6981,1.3428;-1.4159,-2.3248,-.6858;-.5945,.5333,-1.4423;5.8994,2.4522,-1.369;4.7903,-1.1881,1.294;.6669,-.9267,-.2335;-.6923,.0921,2.137;1.6292,.8772,-1.3404;3.7616,1.6587,-1.3623;3.2067,-.1977,-.0153;-1.4969,-.5553,1.3191;-2.8724,-.3449,1.2533;-3.3994,.5888,2.1431;-3.784,-.6849,-.9149;-2.5596,1.2602,3.008;.4794,.1705,-1.0261;-1.1986,.9872,2.9609;-5.0424,.1209,-1.1618;2.9206,.761,-.88;5.0102,1.5816,-.9263;4.4613,-.2584,.4189;5.4378,.625,-.0123;5.4763,3.4427,-2.2928;3.7889,-2.0888,1.7505;1.5903,-1.0526,.1923;-4.466,.7672,2.1482;-2.9154,-.1176,-1.2539;-3.8307,-1.6057,-1.4958;-2.9495,1.9877,3.7063;-.501,1.4971,3.614;1.4721,1.6582,-1.9595;6.4569,.5756,.3388;6.3603,4.0354,-2.5116;4.7029,4.085,-1.8708;5.0968,3.0014,-3.2146;2.9684,-1.5707,2.2489;3.384,-2.6936,.938;4.285,-2.7404,2.4641; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5586341/Gau-3013543.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5586341/" chk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/gas/CONF3/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization trifloxysulfuron_Na CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.444 1.4396 1.6717 1.799 1.3406 1.3338 1.3369 1.3474 1.4153 1.2075 1.3208 1.4191 1.3184 1.4221 1.3664 1.0246 1.3174 1.3178 1.3858 1.3759 1.009 1.3213 1.3247 1.3224 1.329 1.3931 1.3933 1.3799 1.0815 1.5145 1.0915 1.0897 1.3889 1.0811 1.0831 1.3904 1.3856 1.079 1.0866 1.0903 1.0902 1.0909 1.0908 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.1952 103.9459 107.5418 109.7945 110.9052 101.5014 118.656 118.5213 118.9399 122.462 117.83 117.6093 119.1654 131.2837 113.8721 114.6404 116.1188 116.8129 111.2351 124.7182 123.9254 124.0366 119.436 116.3962 119.7456 119.1185 121.1334 109.7425 112.6842 107.8044 109.5114 109.0899 107.9229 118.6514 120.8514 120.4967 124.2833 120.4289 115.2877 122.0899 116.6945 121.2119 107.0851 107.4885 112.1749 107.7576 112.4149 109.6941 114.7025 118.8916 126.4038 119.0681 117.8193 123.112 118.9891 118.704 122.3065 115.2435 122.4026 122.3537 105.6215 111.7635 111.8205 109.4882 109.4969 108.5934 112.0604 111.9284 105.6147 108.9319 109.1595 109.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 37 -169.7246 -6.6022 59.2361 -137.6415 -58.1663 104.9561 57.1467 -118.9745 -168.2466 15.6322 -51.6529 132.2259 -79.7577 104.5614 -102.1202 20.1975 139.1805 0.3092 -179.4231 179.9564 60.9685 -61.0145 -0.4344 179.3541 -60.363 62.356 -179.1108 -6.637 173.267 -169.7945 10.1095 -175.4346 0.7231 0.8281 -179.8677 171.7519 -8.1561 -2.6915 177.4005 -176.9338 2.5792 -2.5241 176.9888 179.2947 -0.1755 -179.8862 -0.1688 -178.9159 0.5344 179.2218 -0.5587 -1.8167 173.9842 -177.4586 -1.6577 177.0744 -2.3706 1.0696 -178.3754 0.3129 -179.946 179.7464 -0.5124 64.1199 -56.6308 -176.5021 -60.0652 179.1841 59.3128 -177.9772 61.2721 -58.5993 -1.3329 179.394 178.925 -0.3481 179.8459 0.013 0.1252 -179.7076 -179.5249 0.308 0.2562 -179.9109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 759 A 730 A 1170 759 3185.6563397582 43 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= 730 RedAO= T EigKep= 1.41D-06 NBF= 730 NBsUse= 729 1.00D-06 EigRej= 9.81D-07 NBFU= 729 Berny optimization. local minimum Step number 19 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00417 0.00471 0.00679 0.01119 0.01415 0.01441 0.01541 0.01642 0.01935 0.01960 0.02246 0.02256 0.02296 0.02308 0.02323 0.02383 0.02429 0.02451 0.02476 0.02567 0.02632 0.02694 0.02731 0.02747 0.03137 0.03561 0.04376 0.04867 0.05718 0.05846 0.06247 0.08396 0.08699 0.10159 0.10217 0.10766 0.10774 0.10837 0.11541 0.11807 0.13825 0.14743 0.15132 0.15581 0.15943 0.15958 0.16000 0.16000 0.16001 0.16007 0.16010 0.16017 0.16117 0.16269 0.19251 0.22074 0.23030 0.23175 0.23401 0.23460 0.23736 0.23924 0.24835 0.24966 0.24987 0.24999 0.25000 0.25007 0.25086 0.25349 0.25570 0.25667 0.25972 0.26694 0.27112 0.29924 0.30813 0.31570 0.34599 0.34717 0.34751 0.34779 0.34788 0.34943 0.35181 0.35234 0.35620 0.35854 0.35877 0.36120 0.38291 0.39872 0.40640 0.42445 0.43269 0.43983 0.44750 0.45417 0.46050 0.46152 0.46823 0.47204 0.47898 0.49724 0.50369 0.55898 0.56315 0.56870 0.58120 0.58586 0.58820 0.60137 0.60677 0.60870 0.61320 0.62192 0.64178 0.80333 0.90773 0.97010 0.99724 1.03133 -4.42042069e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.75312 2.74255 3.20572 3.46044 2.56256 2.54790 2.55100 2.57595 2.70357 2.29957 2.52695 2.71946 2.51970 2.72981 2.60834 1.94598 2.50201 2.51514 2.63850 2.62923 1.91035 2.51743 2.52663 2.51811 2.53152 2.64748 2.64047 2.62046 2.04575 2.86888 2.05993 2.05586 2.63729 2.04704 2.04983 2.63689 2.62771 2.03866 2.05588 2.06239 2.06229 2.06186 2.06223 2.05473 2.11342 1.80292 1.89977 1.91532 1.92433 1.77495 2.05989 2.06520 2.06568 2.13484 2.00617 2.01197 2.07136 2.28602 1.98038 2.00661 2.01630 2.03618 1.94898 2.16817 2.16582 2.17242 2.07373 2.03503 2.08813 2.06321 2.13174 1.91045 1.96248 1.87794 1.90160 1.90235 1.90819 2.07190 2.10970 2.10152 2.17525 2.10354 2.00436 2.13346 2.03294 2.11678 1.86604 1.87840 1.95189 1.87988 1.96602 1.91785 2.00468 2.06715 2.21129 2.08010 2.04943 2.15365 2.07664 2.07318 2.13336 2.01540 2.13300 2.13478 1.83085 1.93319 1.93319 1.92906 1.92913 1.90769 1.93988 1.93348 1.83009 1.91193 1.92572 1.92163 -2.83520 -0.24555 1.17149 -2.52205 -0.86599 1.72366 0.96526 -2.15445 -2.96103 0.20245 -0.93012 2.23336 -1.33398 1.87810 -1.72077 0.39530 2.49749 -0.00580 3.13960 -3.13705 1.06448 -1.05530 -0.01050 3.12902 -1.03230 1.09762 -3.11301 -0.31132 2.83970 -2.89929 0.25173 -3.09622 0.02353 0.00837 -3.13816 2.91515 -0.23544 -0.06331 3.06928 -3.04672 0.08348 -0.07021 3.05998 3.12379 -0.00530 3.13746 -0.00819 -3.10984 0.01885 3.12013 -0.01932 0.00519 3.07773 -3.11184 -0.03931 3.10017 -0.05645 0.02355 -3.13306 0.00473 3.13421 -3.12123 0.00825 1.07905 -1.02322 -3.11921 -1.07344 3.10748 1.01149 3.12871 1.02644 -1.06955 -0.02211 3.12466 3.13153 -0.00489 -3.13862 0.00514 0.00696 -3.13247 -3.13192 0.00751 0.00753 -3.13622 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00006 -0.00017 -0.00012 0.00002 -0.00001 0.00002 -0.00000 -0.00009 -0.00014 -0.00001 -0.00005 0.00014 0.00025 0.00005 0.00016 0.00009 -0.00003 0.00000 -0.00005 -0.00004 0.00008 -0.00007 -0.00007 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00016 0.00017 0.00016 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00005 0.00005 0.00001 0.00001 0.00001 0.00002 2.75312 2.74254 3.20576 3.46044 2.56255 2.54790 2.55101 2.57595 2.70355 2.29958 2.52695 2.71943 2.51971 2.72977 2.60834 1.94598 2.50200 2.51515 2.63849 2.62924 1.91035 2.51743 2.52664 2.51811 2.53152 2.64749 2.64046 2.62047 2.04575 2.86888 2.05993 2.05586 2.63729 2.04704 2.04983 2.63689 2.62771 2.03866 2.05588 2.06240 2.06230 2.06187 2.06224 2.05474 2.11343 1.80292 1.89976 1.91533 1.92432 1.77494 2.05990 2.06521 2.06570 2.13485 2.00616 2.01200 2.07136 2.28602 1.98038 2.00660 2.01630 2.03617 1.94898 2.16816 2.16582 2.17241 2.07374 2.03503 2.08813 2.06322 2.13173 1.91047 1.96249 1.87794 1.90157 1.90235 1.90818 2.07190 2.10969 2.10153 2.17524 2.10354 2.00437 2.13346 2.03293 2.11678 1.86604 1.87840 1.95189 1.87988 1.96603 1.91786 2.00467 2.06715 2.21130 2.08009 2.04943 2.15365 2.07664 2.07318 2.13336 2.01540 2.13300 2.13478 1.83086 1.93320 1.93320 1.92905 1.92912 1.90768 1.93991 1.93349 1.83010 1.91191 1.92570 1.92162 -2.83508 -0.24537 1.17159 -2.52189 -0.86587 1.72383 0.96522 -2.15446 -2.96108 0.20242 -0.93016 2.23334 -1.33403 1.87806 -1.72067 0.39539 2.49758 -0.00584 3.13961 -3.13701 1.06452 -1.05526 -0.01048 3.12904 -1.03235 1.09757 -3.11306 -0.31143 2.83963 -2.89945 0.25161 -3.09620 0.02352 0.00839 -3.13816 2.91506 -0.23558 -0.06332 3.06923 -3.04658 0.08372 -0.07016 3.06014 3.12388 -0.00533 3.13746 -0.00823 -3.10988 0.01893 3.12006 -0.01939 0.00517 3.07769 -3.11184 -0.03932 3.10017 -0.05644 0.02357 -3.13304 0.00472 3.13420 -3.12124 0.00824 1.07920 -1.02306 -3.11906 -1.07330 3.10763 1.01163 3.12887 1.02661 -1.06939 -0.02212 3.12466 3.13152 -0.00488 -3.13862 0.00514 0.00701 -3.13242 -3.13191 0.00752 0.00755 -3.13621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000505 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.395195e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4569 1.4513 1.6964 1.8312 1.356 1.3483 1.3499 1.3631 1.4307 1.2169 1.3372 1.4391 1.3334 1.4446 1.3803 1.0298 1.324 1.331 1.3962 1.3913 1.0109 1.3322 1.337 1.3325 1.3396 1.401 1.3973 1.3867 1.0826 1.5181 1.0901 1.0879 1.3956 1.0832 1.0847 1.3954 1.3905 1.0788 1.0879 1.0914 1.0913 1.0911 1.0913 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.0903 103.2996 108.849 109.7396 110.2561 101.6969 118.0228 118.3273 118.3548 122.3173 114.9453 115.2775 118.6803 130.9795 113.4675 114.9706 115.5258 116.6643 111.6682 124.2268 124.0923 124.4705 118.816 116.5985 119.6411 118.2132 122.1398 109.4606 112.4421 107.5981 108.9534 108.9968 109.3311 118.7114 120.8767 120.4082 124.6326 120.5238 114.8414 122.2385 116.4786 121.2823 106.9163 107.6243 111.835 107.7093 112.6446 109.885 114.8597 118.439 126.6975 119.1807 117.4238 123.3951 118.9826 118.7845 122.2327 115.474 122.2119 122.314 104.9001 110.7633 110.7636 110.5269 110.5311 109.3028 111.1468 110.78 104.8564 109.5453 110.3355 110.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 -162.4449 -14.0692 67.1214 -144.5029 -49.6174 98.7583 55.3053 -123.4408 -169.6544 11.5995 -53.2918 127.9621 -76.4311 107.607 -98.5928 22.6488 143.0957 -0.3323 179.8861 -179.7395 60.9903 -60.4641 -0.6015 179.2799 -59.1463 62.8892 -178.3621 -17.8371 162.7027 -166.1168 14.423 -177.4002 1.3479 0.4795 -179.8032 167.0257 -13.49 -3.6274 175.857 -174.564 4.7828 -4.0229 175.3238 178.9797 -0.3039 179.7632 -0.4691 -178.181 1.0798 178.7702 -1.107 0.2975 176.3408 -178.2953 -2.2521 177.6266 -3.2341 1.3493 -179.5114 0.2708 179.5773 -178.8335 0.4729 61.8248 -58.626 -178.7176 -61.5034 178.0458 57.9541 179.2618 58.811 -61.2806 -1.2666 179.0296 179.4236 -0.2802 -179.8295 0.2944 0.3989 -179.4772 -179.4458 0.4302 0.4316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.269557 6.364456 10.172310 8.680392 10.370169 9.145804 7.465458 4.094778 4.513088 1.790905 0.000000 8.346285 10.237678 11.896832 10.431144 10.347086 8.872307 9.013900 6.540521 2.091756 6.189976 6.671713 8.168244 4.524506 2.661232 4.926076 8.652780 9.608885 10.083476 9.902668 9.658115 5.904962 8.686251 10.563199 3.921410 2.701206 4.938715 4.009406 1.091319 7.268949 6.345879 10.925072 8.825565 10.399836 10.215408 8.501515 4.136746 4.512790 1.790908 1.780305 0.000000 3.862386 8.574569 9.468193 9.304065 6.739104 3.035953 5.201135 5.503784 6.175062 2.101051 3.426309 3.804403 4.537820 4.918140 2.647239 4.452425 5.836858 6.519714 7.283437 6.064782 4.437970 4.752626 8.596568 3.897576 4.924592 2.701039 4.011060 7.252883 1.091090 2.526758 7.589282 6.719844 7.616831 6.878527 4.671552 5.500619 4.533144 8.131571 7.236444 7.447448 0.000000 4.097428 9.197889 9.911661 9.526587 7.292177 3.299411 5.120551 5.685694 6.203392 2.096713 3.449740 4.998857 4.609737 4.966214 2.684946 5.286880 6.650839 7.587317 7.594671 7.374350 4.553242 6.144201 9.002934 3.950563 4.957090 2.720810 4.029098 7.288806 1.091288 2.556294 8.621743 6.971986 7.717588 8.288934 6.230173 5.597881 4.538888 8.162104 7.492270 7.272498 1.782718 0.000000 5.281953 10.278996 11.038715 10.874682 8.291094 4.216096 6.468542 7.064374 6.694894 2.018521 4.866707 5.556365 5.911328 5.894220 3.728870 6.123563 7.490323 8.221794 8.824471 7.780689 5.940315 6.477667 10.205294 5.057666 5.572676 3.240423 4.362658 7.952035 1.087318 3.925598 9.277518 8.283892 9.028049 8.567118 6.326934 6.874469 4.529294 8.709668 8.144505 8.151926 1.788099 1.785717 0.000000 C14H14F3N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9058,-1.5862,-.9734;-4.5273,1.9423,.7967;-6.1003,.9894,-.3603;-4.8603,2.5263,-1.2812;-3.8582,-.6859,-.0345;-.3292,-2.9222,-.9019;-1.8631,-1.2374,-2.0069;-.6298,1.429,-.7987;6.0522,2.0308,.5034;4.412,-2.3049,-.1174;.4547,-.5796,-1.0894;-.6331,-1.2354,1.6149;1.6314,1.3817,-.5969;3.8365,1.7199,-.0564;3.0193,-.4916,-.3928;-1.5613,-1.1357,.6761;-2.8884,-.759,.9206;-3.2366,-.5242,2.2533;-3.8461,.4377,-.92;-2.2742,-.6425,3.2447;.3955,.7743,-.8271;-.9733,-.9903,2.8781;-4.8443,1.474,-.4358;2.8846,.8332,-.3429;5.0414,1.2057,.2109;4.2317,-.9838,-.1057;5.3101,-.1636,.2072;5.7973,3.4471,.5104;3.2816,-3.1489,-.4281;1.351,-1.0328,-.8617;-4.2577,-.2394,2.4729;-2.8618,.9006,-.9916;-4.1506,.085,-1.9031;-2.5205,-.4584,4.2833;-.1845,-1.0792,3.6174;1.5709,2.3832,-.473;6.2881,-.5583,.4339;6.7521,3.9019,.7657;5.0413,3.7006,1.2556;5.4629,3.7849,-.472;2.4665,-2.9915,.2799;2.9254,-2.9611,-1.4424;3.6614,-4.1645,-.3474; 0.2786202 0.0807390 0.0736849 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= 730 730 730 730 730 MxSgAt= 43 MxSgA2= 43. 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 730 730 730 730 730 MxSgAt= 43 MxSgA2= 43. 1 1.84987186e+00 4.87982443e-01 1.73747727e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001733511 0.002520502 0.001382906 0.001122339 0.011387255 0.007757689 -0.010377380 -0.006768548 0.004094091 -0.000491983 0.002367612 -0.013011324 -0.007527454 -0.007838033 0.000607350 0.008262884 -0.010925352 0.008548636 -0.009322985 -0.004935466 -0.011069558 -0.015947985 0.005660323 -0.005856894 0.012739917 0.003529218 0.000818149 0.010270721 -0.004841150 0.006980230 0.006056140 -0.004746146 -0.001035720 0.010487998 -0.001831241 -0.000892913 -0.002403951 0.003654542 -0.004163949 -0.003464976 0.008725237 -0.008117204 -0.007671643 -0.007611343 0.003923204 -0.002941069 0.000641716 0.000128358 0.002292541 0.004713894 0.004265980 -0.005661925 0.000730926 0.001355234 0.004429733 -0.002733516 -0.007924942 -0.002100045 0.003635895 0.003113966 0.005861168 -0.000255354 0.001196530 0.001053424 0.006234856 0.006435523 0.007272831 -0.005146526 -0.000339252 0.000272750 -0.000281853 -0.000053721 -0.000112498 -0.006346983 0.005336164 0.003557115 0.005863378 -0.003664268 0.005149654 -0.000292914 0.001641095 -0.001376233 0.009713564 -0.008314933 -0.007733224 -0.008868439 0.005253269 0.001332120 0.000372705 0.001061212 -0.001047571 -0.000501075 -0.001882914 0.000313340 0.000809372 0.000904935 -0.001100809 0.000374294 0.000270617 -0.000598783 0.001086898 0.001014261 0.000951600 0.000869633 0.000908613 -0.001251270 0.001081491 -0.000948890 -0.000114780 0.000046034 -0.000041456 0.001838373 0.000162585 0.000394075 -0.001180578 -0.000326636 0.001759925 -0.000544704 -0.002073062 -0.000356863 -0.000320766 0.001955807 -0.000259037 0.000222638 0.000486338 -0.001926042 0.001538835 -0.000300435 0.000707869 0.015947985 0.005033521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1965.22291285670 -1965.22291432147 -0.000001464772 -1965.22291428894 0.000000032525 -1965.22291434275 -0.000000053807 -1965.22291434389 -0.000000001145 -1965.22291434407 -0.000000000178 -1965.22291434400 0.000000000069 -1965.22291434410 -0.000000000095 -1965.22291434389 0.000000000205 -1965.22291434409 -0.000000000201 -1965.22291434 10 1.959227133635e+03 -1.100754660435e+04 3.891159769614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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) PT216269.800S 2023-11-14T13:37:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.658217 -0.100315 -0.112813 -0.113439 -0.058586 -0.134161 -0.035201 -0.232890 -0.156517 -0.180822 -0.524077 0.259409 -0.418777 -0.215126 -0.302940 -1.020070 0.196237 -0.054781 -0.446793 -0.033255 0.338934 -0.080376 0.295852 0.051214 0.060588 0.197284 -0.177672 -0.242534 -0.247945 0.443095 0.153364 0.255483 0.213540 0.141684 0.137888 0.353909 0.139215 0.162538 0.158389 0.160121 0.178842 0.169176 0.164114 -0.00000 -89.08796 -24.71866 -24.71811 -24.71626 -19.18842 -19.18823 -19.17722 -19.13646 -19.13580 -19.12476 -14.38452 -14.36911 -14.35415 -14.34240 -14.33707 -10.43003 -10.34345 -10.32092 -10.30709 -10.30528 -10.28174 -10.26684 -10.25478 -10.24209 -10.24162 -10.23781 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2.29144 2.31855 2.33533 2.35036 2.36711 2.39180 2.40372 2.41501 2.42354 2.43242 2.45303 2.45931 2.47210 2.49005 2.49475 2.49887 2.50851 2.51658 2.52292 2.52883 2.53771 2.54173 2.56370 2.56839 2.58890 2.60095 2.65177 2.65541 2.66332 2.67050 2.68681 2.69619 2.70022 2.72416 2.72635 2.73383 2.73785 2.74074 2.74637 2.75595 2.75819 2.76265 2.77009 2.79583 2.80804 2.81237 2.81963 2.82456 2.83373 2.83573 2.84192 2.84537 2.85538 2.86364 2.87253 2.87421 2.88660 2.91165 2.91617 2.92136 2.92879 2.93290 2.95040 2.96033 2.96427 2.97187 2.97865 2.99491 3.01254 3.01826 3.03102 3.03307 3.04626 3.05857 3.05926 3.06672 3.10313 3.11601 3.12344 3.13936 3.14581 3.18129 3.19077 3.20795 3.21133 3.22659 3.24740 3.27596 3.29035 3.33753 3.35160 3.35324 3.36979 3.37735 3.40529 3.40703 3.45968 3.48378 3.49933 3.52637 3.54849 3.56031 3.58907 3.61828 3.62526 3.67427 3.68002 3.69747 3.70919 3.73220 3.74536 3.75169 3.75371 3.75628 3.76730 3.76976 3.77753 3.77952 3.78599 3.80412 3.87952 3.88274 3.89902 3.91695 3.92190 3.93291 3.94307 3.95905 3.97214 3.98005 3.99195 4.00691 4.02927 4.03734 4.05889 4.06374 4.11067 4.15782 4.17320 4.18511 4.20205 4.28162 4.35662 4.37443 4.41738 4.49632 4.57940 4.65034 4.68816 4.73618 4.91977 4.92945 4.95823 4.98420 4.99993 5.05718 5.09288 5.10576 5.11324 5.13383 5.17728 5.20027 5.21855 5.25630 5.26059 5.32476 5.34679 5.35335 5.35839 5.38644 5.75831 5.77823 5.82311 5.83727 6.31020 6.33885 6.36420 6.37045 6.39069 6.41309 6.47325 6.73755 6.75442 8.23208 17.38264 17.45042 17.59170 23.51880 23.63354 23.71195 23.84282 23.87341 23.88365 23.89510 23.89766 23.91115 23.91544 23.97765 24.01649 24.08541 24.11119 35.53468 35.59424 35.64867 35.67838 35.71800 49.89131 49.92327 49.93458 49.96360 49.96657 50.02066 66.75374 66.76115 66.81721 189.35548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.490468 -0.096386 -0.113381 -0.109831 -0.053827 -0.145230 -0.012079 -0.235933 -0.173546 -0.188861 -0.407070 0.247662 -0.427473 -0.154356 -0.293890 -0.967370 0.285664 -0.115129 -0.442537 -0.010340 0.275242 -0.090537 0.284551 -0.212073 0.402058 0.486277 -0.594690 -0.225006 -0.238121 0.420480 0.157113 0.263022 0.213200 0.144448 0.141252 0.345270 0.142278 0.165146 0.160912 0.162269 0.185259 0.170042 0.165057 -0.00000 1.90673043e+00 7.14953008e-01 1.68598116e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8464 1.8172 4.2853 6.7197 -173.6394 -173.2675 -163.7298 11.3128 -9.5635 -2.8120 -3.4271 -3.0553 6.4824 11.3128 -9.5635 -2.8120 40.2686 65.1302 38.7374 73.0347 34.6065 15.9923 -48.4050 7.6858 3.6207 14.6313 -13401.8212 -2866.0876 -1518.0177 335.2298 19.2068 33.2790 30.5708 -49.5433 -26.9340 -2439.1121 -2362.1969 -809.9810 44.9240 17.5020 -39.7913 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6101,-1.9367,.3916;-4.717,1.3651,-.5728;-6.0953,-.3075,-.7264;-4.9873,.3456,-2.4852;-3.6987,-1.0222,.5718;.1118,-2.787,1.3289;-1.5361,-2.5016,-.5726;-.6958,.4085,-1.5294;5.7792,2.5703,-1.2024;4.6927,-1.2089,1.3296;.6295,-1.1109,-.4204;-.5389,.0991,2.0489;1.539,.7965,-1.4246;3.6529,1.6861,-1.3297;3.1191,-.2524,-.0534;-1.4131,-.5793,1.322;-2.7873,-.3082,1.2914;-3.2413,.7176,2.1244;-3.7624,-.8011,-.8402;-2.3343,1.4222,2.9014;.3981,.0431,-1.1415;-.9819,1.0866,2.8236;-4.9016,.1529,-1.1518;2.8293,.7275,-.9086;4.8905,1.645,-.8254;4.3604,-.2632,.4503;5.3155,.6808,.0894;5.3623,3.5726,-2.1471;3.6886,-2.1754,1.7099;1.5565,-1.1734,.0237;-4.3,.9437,2.1274;-2.8357,-.3882,-1.239;-3.9632,-1.7594,-1.3145;-2.6635,2.2257,3.5491;-.2349,1.6206,3.4011;1.3556,1.6007,-2.0091;6.3169,.6704,.4905;6.2407,4.1963,-2.299;4.5379,4.164,-1.7451;5.052,3.1131,-3.0871;2.8189,-1.6864,2.1515;3.376,-2.7682,.8487;4.1777,-2.8114,2.4438; Gaussian 16 GINC-DEPAZ22 APULGAR Optimization trifloxysulfuron_Na CONF3 gas EM64L-G16RevC.01 123 C1[X(C14H14F3N5O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6101,-1.9367,.3916;-4.717,1.3651,-.5728;-6.0953,-.3075,-.7264;-4.9873,.3456,-2.4852;-3.6987,-1.0222,.5718;.1118,-2.787,1.3289;-1.5361,-2.5016,-.5726;-.6958,.4085,-1.5294;5.7792,2.5703,-1.2024;4.6927,-1.2089,1.3296;.6295,-1.1109,-.4204;-.5389,.0991,2.0489;1.539,.7965,-1.4246;3.6529,1.6861,-1.3297;3.1191,-.2524,-.0534;-1.4131,-.5793,1.322;-2.7873,-.3082,1.2914;-3.2413,.7176,2.1244;-3.7624,-.8011,-.8402;-2.3343,1.4222,2.9014;.3981,.0431,-1.1415;-.9819,1.0866,2.8236;-4.9016,.1529,-1.1518;2.8293,.7275,-.9086;4.8905,1.645,-.8254;4.3604,-.2632,.4503;5.3155,.6808,.0894;5.3623,3.5726,-2.1471;3.6886,-2.1754,1.7099;1.5565,-1.1734,.0237;-4.3,.9437,2.1274;-2.8357,-.3882,-1.239;-3.9632,-1.7594,-1.3145;-2.6635,2.2257,3.5491;-.2349,1.6206,3.4011;1.3556,1.6007,-2.0091;6.3169,.6704,.4905;6.2407,4.1963,-2.299;4.5379,4.164,-1.7451;5.052,3.1131,-3.0871;2.8189,-1.6864,2.1515;3.376,-2.7682,.8487;4.1777,-2.8114,2.4438; Optimization trifloxysulfuron_Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4569 1.4513 1.6964 1.8312 1.356 1.3483 1.3499 1.3631 1.4307 1.2169 1.3372 1.4391 1.3334 1.4446 1.3803 1.0298 1.324 1.331 1.3962 1.3913 1.0109 1.3322 1.337 1.3325 1.3396 1.401 1.3973 1.3867 1.0826 1.5181 1.0901 1.0879 1.3956 1.0832 1.0847 1.3954 1.3905 1.0788 1.0879 1.0914 1.0913 1.0911 1.0913 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.0903 103.2996 108.849 109.7396 110.2561 101.6969 118.0228 118.3273 118.3548 122.3173 114.9453 115.2775 118.6803 130.9795 113.4675 114.9706 115.5258 116.6643 111.6682 124.2268 124.0923 124.4705 118.816 116.5985 119.6411 118.2132 122.1398 109.4606 112.4421 107.5981 108.9534 108.9968 109.3311 118.7114 120.8767 120.4082 124.6326 120.5238 114.8414 122.2385 116.4786 121.2823 106.9163 107.6243 111.835 107.7093 112.6446 109.885 114.8597 118.439 126.6975 119.1807 117.4238 123.3951 118.9826 118.7845 122.2327 115.474 122.2119 122.314 104.9001 110.7633 110.7636 110.5269 110.5311 109.3028 111.1468 110.78 104.8564 109.5453 110.3355 110.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 37 -162.4449 -14.0692 67.1214 -144.5029 -49.6174 98.7583 55.3053 -123.4408 -169.6544 11.5995 -53.2918 127.9621 -76.4311 107.607 -98.5928 22.6488 143.0957 -0.3323 179.8861 -179.7395 60.9903 -60.4641 -0.6015 179.2799 -59.1463 62.8892 -178.3621 -17.8371 162.7027 -166.1168 14.423 -177.4002 1.3479 0.4795 -179.8032 167.0257 -13.49 -3.6274 175.857 -174.564 4.7828 -4.0229 175.3238 178.9797 -0.3039 179.7632 -0.4691 -178.181 1.0798 178.7702 -1.107 0.2975 176.3408 -178.2953 -2.2521 177.6266 -3.2341 1.3493 -179.5114 0.2708 179.5773 -178.8335 0.4729 61.8248 -58.626 -178.7176 -61.5034 178.0458 57.9541 179.2618 58.811 -61.2806 -1.2666 179.0296 179.4236 -0.2802 -179.8295 0.2944 0.3989 -179.4772 -179.4458 0.4302 0.4316 -179.6924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00288 0.00318 0.00437 0.00467 0.00516 0.00546 0.00612 0.00657 0.01040 0.01106 0.01218 0.01428 0.01483 0.01630 0.01746 0.01894 0.01905 0.02094 0.02256 0.02297 0.02673 0.02886 0.03471 0.03594 0.04172 0.04321 0.04515 0.04664 0.05134 0.05227 0.05872 0.06125 0.08346 0.08484 0.08504 0.08585 0.09270 0.09683 0.09897 0.10264 0.10324 0.10751 0.11200 0.11562 0.11826 0.12059 0.12653 0.12847 0.12884 0.13466 0.14750 0.15394 0.16485 0.17682 0.17743 0.18255 0.18607 0.18625 0.18905 0.18969 0.19992 0.20197 0.20476 0.20893 0.21028 0.21482 0.22001 0.22400 0.23033 0.23615 0.23761 0.24575 0.24929 0.25155 0.25544 0.26097 0.26917 0.28973 0.31480 0.32366 0.32881 0.33126 0.33357 0.33583 0.33599 0.33707 0.34370 0.34392 0.34439 0.34582 0.35038 0.35320 0.35349 0.35773 0.35903 0.36216 0.36568 0.36825 0.37129 0.37453 0.37786 0.38944 0.40155 0.41344 0.41970 0.43218 0.44989 0.45749 0.46712 0.47319 0.49489 0.50285 0.50512 0.51972 0.55144 0.55395 0.58304 0.59745 0.61290 0.61395 0.68622 0.82035 0.89937 Angle between quadratic step and forces= 71.17 degrees. 1 2 0.00025164 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.75312 2.74255 3.20572 3.46044 2.56256 2.54790 2.55100 2.57595 2.70357 2.29957 2.52695 2.71946 2.51970 2.72981 2.60834 1.94598 2.50201 2.51514 2.63850 2.62923 1.91035 2.51743 2.52663 2.51811 2.53152 2.64748 2.64047 2.62046 2.04575 2.86888 2.05993 2.05586 2.63729 2.04704 2.04983 2.63689 2.62771 2.03866 2.05588 2.06239 2.06229 2.06186 2.06223 2.05473 2.11342 1.80292 1.89977 1.91532 1.92433 1.77495 2.05989 2.06520 2.06568 2.13484 2.00617 2.01197 2.07136 2.28602 1.98038 2.00661 2.01630 2.03618 1.94898 2.16817 2.16582 2.17242 2.07373 2.03503 2.08813 2.06321 2.13174 1.91045 1.96248 1.87794 1.90160 1.90235 1.90819 2.07190 2.10970 2.10152 2.17525 2.10354 2.00436 2.13346 2.03294 2.11678 1.86604 1.87840 1.95189 1.87988 1.96602 1.91785 2.00468 2.06715 2.21129 2.08010 2.04943 2.15365 2.07664 2.07318 2.13336 2.01540 2.13300 2.13478 1.83085 1.93319 1.93319 1.92906 1.92913 1.90769 1.93988 1.93348 1.83009 1.91193 1.92572 1.92163 -2.83520 -0.24555 1.17149 -2.52205 -0.86599 1.72366 0.96526 -2.15445 -2.96103 0.20245 -0.93012 2.23336 -1.33398 1.87810 -1.72077 0.39530 2.49749 -0.00580 3.13960 -3.13705 1.06448 -1.05530 -0.01050 3.12902 -1.03230 1.09762 -3.11301 -0.31132 2.83970 -2.89929 0.25173 -3.09622 0.02353 0.00837 -3.13816 2.91515 -0.23544 -0.06331 3.06928 -3.04672 0.08348 -0.07021 3.05998 3.12379 -0.00530 3.13746 -0.00819 -3.10984 0.01885 3.12013 -0.01932 0.00519 3.07773 -3.11184 -0.03931 3.10017 -0.05645 0.02355 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0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00013 0.00024 0.00011 0.00022 0.00013 0.00024 -0.00010 -0.00009 -0.00011 -0.00010 -0.00009 -0.00008 0.00001 0.00002 0.00019 0.00017 0.00018 -0.00004 0.00000 0.00010 0.00010 0.00010 0.00007 0.00007 -0.00012 -0.00012 -0.00012 -0.00011 -0.00008 -0.00020 -0.00016 0.00001 0.00001 0.00002 0.00000 -0.00009 -0.00012 -0.00004 -0.00007 0.00020 0.00030 0.00015 0.00025 0.00009 -0.00002 -0.00002 -0.00006 -0.00002 0.00009 -0.00009 -0.00009 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 0.00015 0.00015 0.00013 0.00012 0.00012 0.00017 0.00017 0.00017 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00006 0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00001 -0.00006 0.00002 -0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00003 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00013 0.00024 0.00011 0.00022 0.00013 0.00024 -0.00010 -0.00009 -0.00011 -0.00010 -0.00009 -0.00008 0.00001 0.00002 0.00019 0.00017 0.00018 -0.00004 0.00000 0.00010 0.00010 0.00010 0.00007 0.00007 -0.00012 -0.00012 -0.00012 -0.00011 -0.00008 -0.00020 -0.00016 0.00001 0.00001 0.00002 0.00000 -0.00009 -0.00012 -0.00004 -0.00007 0.00020 0.00030 0.00015 0.00025 0.00009 -0.00002 -0.00002 -0.00006 -0.00002 0.00009 -0.00009 -0.00009 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 0.00015 0.00015 0.00013 0.00012 0.00012 0.00017 0.00017 0.00017 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00006 0.00006 0.00002 0.00002 0.00002 0.00002 2.75314 2.74254 3.20577 3.46045 2.56256 2.54791 2.55103 2.57597 2.70351 2.29957 2.52696 2.71940 2.51972 2.72974 2.60834 1.94598 2.50199 2.51515 2.63849 2.62924 1.91035 2.51743 2.52664 2.51811 2.53152 2.64749 2.64046 2.62047 2.04575 2.86888 2.05993 2.05586 2.63729 2.04704 2.04983 2.63688 2.62770 2.03866 2.05588 2.06240 2.06230 2.06187 2.06224 2.05474 2.11343 1.80291 1.89978 1.91535 1.92430 1.77495 2.05991 2.06521 2.06570 2.13487 2.00614 2.01202 2.07136 2.28603 1.98039 2.00660 2.01629 2.03616 1.94899 2.16816 2.16582 2.17243 2.07372 2.03503 2.08813 2.06321 2.13174 1.91049 1.96251 1.87794 1.90154 1.90234 1.90818 2.07190 2.10969 2.10153 2.17523 2.10355 2.00436 2.13346 2.03293 2.11678 1.86604 1.87840 1.95188 1.87987 1.96604 1.91785 2.00467 2.06715 2.21130 2.08008 2.04943 2.15366 2.07664 2.07318 2.13337 2.01540 2.13300 2.13478 1.83087 1.93321 1.93322 1.92904 1.92911 1.90766 1.93992 1.93350 1.83011 1.91189 1.92569 1.92162 -2.83507 -0.24532 1.17160 -2.52184 -0.86586 1.72390 0.96516 -2.15454 -2.96114 0.20235 -0.93020 2.23328 -1.33397 1.87812 -1.72058 0.39547 2.49767 -0.00584 3.13961 -3.13695 1.06458 -1.05519 -0.01043 3.12910 -1.03242 1.09750 -3.11313 -0.31143 2.83962 -2.89948 0.25157 -3.09620 0.02353 0.00839 -3.13816 2.91506 -0.23557 -0.06335 3.06921 -3.04652 0.08377 -0.07006 3.06023 3.12387 -0.00533 3.13744 -0.00825 -3.10986 0.01894 3.12004 -0.01941 0.00517 3.07769 -3.11185 -0.03933 3.10018 -0.05643 0.02358 -3.13304 0.00472 3.13421 -3.12124 0.00825 1.07920 -1.02307 -3.11906 -1.07331 3.10761 1.01161 3.12888 1.02661 -1.06938 -0.02213 3.12466 3.13152 -0.00489 -3.13860 0.00515 0.00702 -3.13241 -3.13190 0.00753 0.00755 -3.13620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001046 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.591770e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4569 1.4513 1.6964 1.8312 1.356 1.3483 1.3499 1.3631 1.4307 1.2169 1.3372 1.4391 1.3334 1.4446 1.3803 1.0298 1.324 1.331 1.3962 1.3913 1.0109 1.3322 1.337 1.3325 1.3396 1.401 1.3973 1.3867 1.0826 1.5181 1.0901 1.0879 1.3956 1.0832 1.0847 1.3954 1.3905 1.0788 1.0879 1.0914 1.0913 1.0911 1.0913 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.0903 103.2996 108.849 109.7396 110.2561 101.6969 118.0228 118.3273 118.3548 122.3173 114.9453 115.2775 118.6803 130.9795 113.4675 114.9706 115.5258 116.6643 111.6682 124.2268 124.0923 124.4705 118.816 116.5985 119.6411 118.2132 122.1398 109.4606 112.4421 107.5981 108.9534 108.9968 109.3311 118.7114 120.8767 120.4082 124.6326 120.5238 114.8414 122.2385 116.4786 121.2823 106.9163 107.6243 111.835 107.7093 112.6446 109.885 114.8597 118.439 126.6975 119.1807 117.4238 123.3951 118.9826 118.7845 122.2327 115.474 122.2119 122.314 104.9001 110.7633 110.7636 110.5269 110.5311 109.3028 111.1468 110.78 104.8564 109.5453 110.3355 110.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 -162.4449 -14.0692 67.1214 -144.5029 -49.6174 98.7583 55.3053 -123.4408 -169.6544 11.5995 -53.2918 127.9621 -76.4311 107.607 -98.5928 22.6488 143.0957 -0.3323 179.8861 -179.7395 60.9903 -60.4641 -0.6015 179.2799 -59.1463 62.8892 -178.3621 -17.8371 162.7027 -166.1168 14.423 -177.4002 1.3479 0.4795 -179.8032 167.0257 -13.49 -3.6274 175.857 -174.564 4.7828 -4.0229 175.3238 178.9797 -0.3039 179.7632 -0.4691 -178.181 1.0798 178.7702 -1.107 0.2975 176.3408 -178.2953 -2.2521 177.6266 -3.2341 1.3493 -179.5114 0.2708 179.5773 -178.8335 0.4729 61.8248 -58.626 -178.7176 -61.5034 178.0458 57.9541 179.2618 58.811 -61.2806 -1.2666 179.0296 179.4236 -0.2802 -179.8295 0.2944 0.3989 -179.4772 -179.4458 0.4302 0.4316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 759 A 730 A 730 1170 759 112 112 3191.9885448536 43 43 43 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 -0.0517580960 0.000000 5.357131 0.000000 5.830257 2.172730 0.000000 5.713612 2.183961 2.178878 0.000000 3.226183 2.836613 2.817787 3.588439 0.000000 1.456888 6.646285 6.992813 7.096554 4.266958 0.000000 1.451296 5.006892 5.061971 4.865735 2.859130 2.532283 0.000000 3.032800 4.242612 5.505582 4.397071 3.934360 4.362756 3.176537 0.000000 7.979772 10.583926 12.227504 11.068560 10.290012 8.199283 8.923823 6.834214 0.000000 5.433984 9.939100 11.019020 10.520018 8.427521 4.845097 6.639782 6.310771 4.676960 0.000000 1.696395 5.893921 6.779482 6.158998 4.441292 2.477370 2.578188 2.301100 6.378266 4.425073 0.000000 2.626142 5.092391 6.224236 6.356685 3.663816 3.044974 3.824983 3.595118 7.523051 5.440355 2.987751 0.000000 3.922720 6.339310 7.745258 6.627315 5.892967 4.739254 4.589097 2.270716 4.601621 4.642488 2.339630 4.107285 0.000000 5.853247 8.410157 9.968204 8.819597 8.062018 6.294171 6.710880 4.536911 2.306341 4.066212 4.217944 5.612879 2.295400 0.000000 4.115996 8.018127 9.239081 8.484422 6.889504 4.168794 5.196088 4.143594 4.045272 2.302925 2.658914 4.233681 2.340352 2.381579 0.000000 1.831184 4.276218 5.117825 5.303269 2.445948 2.683203 2.701796 3.101704 8.247537 6.138153 2.736886 1.324006 4.260488 6.150411 4.747558 0.000000 2.863913 3.162076 3.874789 4.419271 1.363136 3.814499 3.138547 3.583963 9.374978 7.534079 3.904955 2.407327 5.226316 7.233490 6.057801 1.400988 0.000000 4.119671 3.141856 4.162027 4.943143 2.376265 4.915146 4.532592 4.463754 9.791343 8.203131 4.980184 2.773345 5.954297 7.771656 6.792537 2.380778 1.397279 0.000000 3.569934 2.382231 2.387219 2.349727 1.430668 4.863967 2.814195 3.367799 10.126213 8.738564 4.422783 4.421398 5.567692 7.836615 6.948053 3.200540 2.395296 3.371455 0.000000 4.533738 4.213120 5.504306 6.100238 3.641937 5.116044 5.301110 4.831620 9.164595 7.666292 5.122010 2.387646 5.840341 7.336130 6.424571 2.710931 2.406622 1.386689 4.580646 0.000000 2.699345 5.313734 6.516102 5.558776 4.566637 3.767534 3.246565 1.216882 5.945309 5.110457 1.380273 3.325707 1.396233 3.650826 2.945355 3.120386 4.023621 4.936291 4.256002 5.070917 0.000000 3.897871 5.056039 6.379028 6.691433 4.110752 4.293639 4.971520 4.414782 8.007716 6.300980 4.236604 1.330956 4.948443 6.252253 5.185393 2.283826 2.748199 2.393738 4.971717 1.395596 4.326200 0.000000 5.016529 1.356049 1.348290 1.349933 2.408069 6.319038 4.325247 4.230368 10.951058 10.003036 5.720532 5.411166 6.478424 8.692589 8.105670 4.338769 3.263736 3.716011 1.518145 4.962943 5.300843 5.660337 0.000000 4.540639 7.580582 8.986200 7.983141 6.918591 4.974217 5.440257 3.593544 3.490620 3.497314 2.908090 4.526151 1.391328 1.332166 1.332527 4.967966 6.120318 6.786085 6.766944 6.454576 2.536367 5.346332 7.755970 0.000000 6.675766 9.614890 11.158372 10.100224 9.101651 6.864404 7.652408 5.764689 1.337205 3.581608 5.090687 6.334807 3.508755 1.337036 2.708154 7.020979 8.200279 8.699890 8.992025 8.132499 4.779907 6.936334 9.910476 2.257740 0.000000 5.244933 9.278827 10.521751 9.816685 8.095615 5.019192 6.389470 5.471375 3.573970 1.333370 3.923805 5.166201 3.549427 2.732920 1.339622 5.847470 7.197132 7.845412 8.242247 7.325828 4.281033 5.999557 9.408696 2.274285 2.355783 0.000000 6.484927 10.077530 11.482456 10.624863 9.186254 6.374987 7.583506 6.231387 2.335375 2.344563 5.042633 6.200929 4.070251 2.405937 2.390649 6.955622 8.250917 8.795527 9.244878 8.183940 5.108999 6.877347 10.305662 2.679396 1.395383 1.390524 0.000000 8.512774 10.437653 12.179925 10.846343 10.516984 8.949643 9.325434 6.862540 1.439078 5.949706 6.878709 8.030956 4.779802 2.673809 4.903762 8.670605 9.659237 10.020967 10.202863 9.452575 6.173518 8.434347 10.864297 4.005642 2.384386 4.739634 3.656060 0.000000 4.502607 9.402097 10.254211 9.961222 7.562851 3.648729 5.710871 6.032676 5.947544 1.444551 3.876795 4.812479 4.824727 4.914413 2.670418 5.359631 6.752682 7.520981 7.994351 7.116028 4.886658 5.804692 9.348865 4.002681 4.739978 2.386242 3.664732 7.121600 0.000000 2.326306 6.793821 7.737022 7.170996 5.285783 2.528677 3.418124 3.160340 5.774993 3.397381 1.029769 3.179835 2.445136 3.795241 1.815503 3.294970 4.606920 5.568442 5.401433 5.491515 2.044365 4.403453 6.696792 2.470377 4.447515 2.978671 4.191951 6.459281 2.897094 0.000000 4.992556 2.764475 3.596146 4.701684 2.578033 5.832640 5.176745 5.162242 10.738946 9.281079 5.917118 3.855591 6.836181 8.703528 7.824945 3.361886 2.134137 1.082562 3.484237 2.166116 5.793951 3.393361 3.426447 7.751815 9.678684 8.903471 9.832613 10.887801 8.586088 6.573124 0.000000 3.163924 2.656519 3.300595 2.592441 2.103746 4.586509 2.568932 2.301803 9.108872 7.996738 3.633198 4.040257 4.536143 6.812734 6.073242 2.935812 2.532124 3.563669 1.090066 4.546688 3.263954 4.702824 2.137292 5.783274 7.999984 7.392805 8.327618 9.149932 7.379511 4.637074 3.905233 0.000000 3.766409 3.298566 2.645666 2.617304 2.042429 4.964760 2.644254 3.927047 10.661769 9.067414 4.723643 5.147106 6.067881 8.359221 7.349858 3.853123 3.206104 4.299102 1.087915 5.527167 4.722278 5.840488 2.136253 7.244789 9.498262 8.639166 9.696322 10.774464 8.238356 5.709717 4.389356 1.776775 0.000000 5.613569 4.684798 6.039359 6.734045 4.526021 6.144821 6.372295 5.741504 9.694072 8.416381 6.142711 3.359554 6.666479 7.999372 7.249617 3.793582 3.396092 2.153622 5.443817 1.083247 6.011623 2.156735 5.603962 7.230879 8.748506 8.070415 8.832893 9.933522 7.943597 6.464529 2.518558 5.457868 6.420634 0.000000 4.674635 5.995460 7.422720 7.671945 5.194856 4.882758 5.871556 5.098173 7.633139 6.048017 4.776153 2.058024 5.207115 6.123709 5.166339 3.248092 3.832193 3.388764 6.024632 2.167127 4.850266 1.084721 6.682859 5.362860 6.643378 5.776919 6.531305 8.119297 5.715190 4.735213 4.313394 5.685952 6.896427 2.507151 0.000000 4.705349 6.244589 7.797567 6.483404 6.251907 5.651645 5.220554 2.420686 4.599915 5.493306 3.225492 4.723470 1.010915 2.397165 3.220060 4.849108 5.630333 6.244760 5.773118 6.144979 2.023757 5.392886 6.479444 2.035994 3.728074 4.307137 4.574942 4.467826 5.790711 3.445057 7.037635 4.702772 6.329467 6.887455 5.639183 0.000000 7.401991 11.106716 12.509936 11.693792 10.157890 7.152658 8.535884 7.302512 2.600817 2.621879 6.029027 7.053841 5.148912 3.382508 3.372419 7.874386 9.191589 9.696973 10.272696 9.012295 6.171597 7.673939 11.349818 3.758185 2.171589 2.168223 1.078813 4.036157 4.061205 5.126336 10.745832 9.374549 10.716435 9.613576 7.231948 5.632698 0.000000 9.580526 11.448415 13.226230 11.871406 11.587305 9.974610 10.407752 7.940712 2.014863 6.691808 7.948673 9.036277 5.867620 3.733292 5.880384 9.721036 10.709182 11.026172 11.276708 10.405373 7.261188 9.384996 11.908612 5.060042 3.240991 5.566163 4.349692 1.087926 7.948798 7.494779 11.886109 10.223645 11.855752 10.833657 9.003338 5.539435 4.496580 0.000000 8.263535 9.739662 11.579989 10.288688 10.005306 8.795299 9.093877 6.445306 2.091793 6.192458 6.697397 7.529396 4.520630 2.663789 4.937625 8.204892 9.103835 9.347031 9.714220 8.737039 5.872328 7.798234 10.273480 3.927971 2.704788 4.944897 4.012872 1.091371 7.269557 6.364456 10.172310 8.680392 10.370169 9.145804 7.465458 4.094778 4.513088 1.790905 0.000000 8.346285 10.237678 11.896832 10.431144 10.347086 8.872307 9.013900 6.540521 2.091756 6.189976 6.671713 8.168244 4.524506 2.661232 4.926076 8.652780 9.608885 10.083476 9.902668 9.658115 5.904962 8.686251 10.563199 3.921410 2.701206 4.938715 4.009406 1.091319 7.268949 6.345879 10.925072 8.825565 10.399836 10.215408 8.501515 4.136746 4.512790 1.790908 1.780305 0.000000 3.862386 8.574569 9.468193 9.304065 6.739104 3.035953 5.201135 5.503784 6.175062 2.101051 3.426309 3.804403 4.537820 4.918140 2.647239 4.452425 5.836858 6.519714 7.283437 6.064782 4.437970 4.752626 8.596568 3.897576 4.924592 2.701039 4.011060 7.252883 1.091090 2.526758 7.589282 6.719844 7.616831 6.878527 4.671552 5.500619 4.533144 8.131571 7.236444 7.447448 0.000000 4.097428 9.197889 9.911661 9.526587 7.292177 3.299411 5.120551 5.685694 6.203392 2.096713 3.449740 4.998857 4.609737 4.966214 2.684946 5.286880 6.650839 7.587317 7.594671 7.374350 4.553242 6.144201 9.002934 3.950563 4.957090 2.720810 4.029098 7.288806 1.091288 2.556294 8.621743 6.971986 7.717588 8.288934 6.230173 5.597881 4.538888 8.162104 7.492270 7.272498 1.782718 0.000000 5.281953 10.278996 11.038715 10.874682 8.291094 4.216096 6.468542 7.064374 6.694894 2.018521 4.866707 5.556365 5.911328 5.894220 3.728870 6.123563 7.490323 8.221794 8.824471 7.780689 5.940315 6.477667 10.205294 5.057666 5.572676 3.240423 4.362658 7.952035 1.087318 3.925598 9.277518 8.283892 9.028049 8.567118 6.326934 6.874469 4.529294 8.709668 8.144505 8.151926 1.788099 1.785717 0.000000 C14H14F3N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9058,-1.5862,-.9734;-4.5273,1.9423,.7967;-6.1003,.9894,-.3603;-4.8603,2.5263,-1.2812;-3.8582,-.6859,-.0345;-.3292,-2.9222,-.9019;-1.8631,-1.2374,-2.0069;-.6298,1.429,-.7987;6.0522,2.0308,.5034;4.412,-2.3049,-.1174;.4547,-.5796,-1.0894;-.6331,-1.2354,1.6149;1.6314,1.3817,-.5969;3.8365,1.7199,-.0564;3.0193,-.4916,-.3928;-1.5613,-1.1357,.6761;-2.8884,-.759,.9206;-3.2366,-.5242,2.2533;-3.8461,.4377,-.92;-2.2742,-.6425,3.2447;.3955,.7743,-.8271;-.9733,-.9903,2.8781;-4.8443,1.474,-.4358;2.8846,.8332,-.3429;5.0414,1.2057,.2109;4.2317,-.9838,-.1057;5.3101,-.1636,.2072;5.7973,3.4471,.5104;3.2816,-3.1489,-.4281;1.351,-1.0328,-.8617;-4.2577,-.2394,2.4729;-2.8618,.9006,-.9916;-4.1506,.085,-1.9031;-2.5205,-.4584,4.2833;-.1845,-1.0792,3.6174;1.5709,2.3832,-.473;6.2881,-.5583,.4339;6.7521,3.9019,.7657;5.0413,3.7006,1.2556;5.4629,3.7849,-.472;2.4665,-2.9915,.2799;2.9254,-2.9611,-1.4424;3.6614,-4.1645,-.3474; 0.2786202 0.0807390 0.0736849 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 729 728 729 729 729 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.22291434388 -1965.22291434 1 1.959227133780e+03 -1.100754660516e+04 3.891159770277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13410 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 720000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.32% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.92D-14 1.00D-09 XBig12= 2.86D+02 6.72D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.92D-14 1.00D-09 XBig12= 9.16D+01 1.86D+00. 129 vectors produced by pass 2 Test12= 6.92D-14 1.00D-09 XBig12= 8.24D-01 5.52D-02. 129 vectors produced by pass 3 Test12= 6.92D-14 1.00D-09 XBig12= 6.15D-03 5.69D-03. 129 vectors produced by pass 4 Test12= 6.92D-14 1.00D-09 XBig12= 2.35D-05 3.33D-04. 124 vectors produced by pass 5 Test12= 6.92D-14 1.00D-09 XBig12= 4.50D-08 1.10D-05. 67 vectors produced by pass 6 Test12= 6.92D-14 1.00D-09 XBig12= 6.05D-11 4.72D-07. 5 vectors produced by pass 7 Test12= 6.92D-14 1.00D-09 XBig12= 7.42D-14 2.61D-08. 3 vectors produced by pass 8 Test12= 6.92D-14 1.00D-09 XBig12= 1.00D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 844 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.482 1.738 231.473 12.341 5.792 205.713 420.303 -20.205 354.401 33.706 11.932 325.097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148159.500S 2023-11-14T15:21:21.000 -89.08796 -24.71866 -24.71811 -24.71626 -19.18842 -19.18823 -19.17722 -19.13646 -19.13580 -19.12476 -14.38452 -14.36911 -14.35415 -14.34240 -14.33707 -10.43003 -10.34345 -10.32092 -10.30709 -10.30528 -10.28174 -10.26684 -10.25478 -10.24209 -10.24162 -10.23781 -10.22153 -10.21914 -10.19606 -8.14912 -6.11241 -6.11116 -6.11007 -1.32360 -1.23702 -1.23490 -1.14528 -1.11675 -1.11134 -1.09802 -1.09335 -1.03537 -1.03220 -0.99202 -0.96304 -0.93856 -0.91775 -0.84537 -0.82085 -0.81744 -0.78000 -0.76187 -0.73187 -0.72008 -0.70445 -0.69024 -0.67672 -0.66061 -0.64671 -0.62222 -0.60643 -0.60569 -0.59740 -0.59084 -0.58387 -0.57045 -0.55423 -0.54155 -0.53705 -0.53364 -0.51858 -0.51483 -0.51159 -0.50526 -0.50213 -0.49622 -0.49407 -0.48208 -0.47994 -0.47744 -0.47049 -0.46255 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1.68920 1.70186 1.70353 1.70609 1.70929 1.72217 1.72973 1.74064 1.75219 1.75720 1.76439 1.77223 1.78039 1.78838 1.79460 1.80096 1.81027 1.81470 1.81826 1.84811 1.85474 1.86322 1.88458 1.89405 1.90072 1.90883 1.91368 1.91872 1.92087 1.93820 1.94999 1.96764 1.97861 1.97895 1.98587 2.00156 2.00578 2.01509 2.02740 2.03766 2.03978 2.04973 2.06826 2.07167 2.08412 2.09341 2.09828 2.10776 2.11315 2.12650 2.13201 2.14020 2.16099 2.17722 2.18050 2.18572 2.20428 2.21017 2.22763 2.23864 2.25989 2.28729 2.29144 2.31855 2.33533 2.35036 2.36711 2.39180 2.40372 2.41501 2.42354 2.43242 2.45303 2.45931 2.47210 2.49005 2.49475 2.49887 2.50851 2.51658 2.52292 2.52883 2.53771 2.54173 2.56370 2.56839 2.58890 2.60095 2.65177 2.65541 2.66332 2.67050 2.68681 2.69619 2.70022 2.72416 2.72635 2.73383 2.73785 2.74074 2.74637 2.75595 2.75819 2.76265 2.77009 2.79583 2.80804 2.81237 2.81963 2.82456 2.83373 2.83573 2.84192 2.84537 2.85538 2.86364 2.87253 2.87421 2.88660 2.91165 2.91617 2.92136 2.92879 2.93290 2.95040 2.96033 2.96427 2.97187 2.97865 2.99491 3.01254 3.01826 3.03102 3.03307 3.04626 3.05857 3.05926 3.06672 3.10313 3.11601 3.12344 3.13936 3.14581 3.18129 3.19077 3.20795 3.21133 3.22659 3.24740 3.27596 3.29035 3.33753 3.35160 3.35324 3.36979 3.37735 3.40529 3.40703 3.45968 3.48378 3.49933 3.52637 3.54849 3.56031 3.58907 3.61828 3.62526 3.67427 3.68002 3.69747 3.70919 3.73220 3.74536 3.75169 3.75371 3.75628 3.76730 3.76976 3.77753 3.77952 3.78599 3.80412 3.87952 3.88274 3.89902 3.91695 3.92190 3.93291 3.94307 3.95905 3.97214 3.98005 3.99195 4.00691 4.02927 4.03734 4.05889 4.06374 4.11067 4.15782 4.17320 4.18511 4.20205 4.28162 4.35662 4.37443 4.41738 4.49632 4.57940 4.65034 4.68816 4.73618 4.91977 4.92945 4.95823 4.98420 4.99993 5.05718 5.09288 5.10576 5.11324 5.13383 5.17728 5.20027 5.21855 5.25630 5.26059 5.32476 5.34679 5.35335 5.35839 5.38644 5.75831 5.77823 5.82311 5.83727 6.31020 6.33885 6.36420 6.37045 6.39069 6.41309 6.47325 6.73755 6.75442 8.23208 17.38264 17.45042 17.59170 23.51880 23.63354 23.71195 23.84282 23.87341 23.88365 23.89510 23.89766 23.91115 23.91544 23.97765 24.01649 24.08541 24.11119 35.53468 35.59424 35.64867 35.67838 35.71800 49.89131 49.92327 49.93458 49.96360 49.96657 50.02066 66.75374 66.76115 66.81721 189.35548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.490468 -0.096386 -0.113381 -0.109831 -0.053827 -0.145230 -0.012079 -0.235933 -0.173546 -0.188861 -0.407070 0.247662 -0.427473 -0.154356 -0.293890 -0.967370 0.285664 -0.115129 -0.442537 -0.010340 0.275242 -0.090537 0.284551 -0.212073 0.402058 0.486277 -0.594690 -0.225006 -0.238121 0.420480 0.157113 0.263022 0.213200 0.144448 0.141252 0.345270 0.142278 0.165146 0.160912 0.162269 0.185259 0.170042 0.165057 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C 0.490468 -0.096386 -0.113381 -0.109831 -0.053827 -0.145230 -0.012079 -0.235933 -0.173546 -0.188861 0.013410 0.247662 -0.082203 -0.154356 -0.293890 -0.967370 0.285664 0.041984 0.033685 0.134108 0.275242 0.050715 0.284551 -0.212073 0.402058 0.486277 -0.452413 0.263321 0.282236 -0.00000 1.90673025e+00 7.14952962e-01 1.68598098e+00 3.05481990e+02 1.73788657e+00 2.31472852e+02 1.23405237e+01 5.79215733e+00 2.05712772e+02 -1.4866 0.0015 0.0018 0.0018 1.9074 3.4076 12.3893 17.5691 21.2506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3848 17.5672 21.2502 40.0821 51.1379 53.9972 61.6301 74.3985 81.1903 98.8900 114.4626 126.7566 138.2101 151.6273 170.2936 173.8507 177.4427 210.0350 210.5838 215.0924 224.5466 240.5994 251.6189 263.2442 264.0775 307.5536 328.0849 333.5002 361.1314 367.2111 384.1281 409.5165 428.7393 453.4235 490.9809 513.5642 518.6764 523.4561 535.2653 563.5859 577.5943 606.6631 613.7419 624.5407 631.2470 646.7091 683.1299 690.3925 696.6664 706.4822 738.5105 759.0385 767.7555 780.6302 797.5208 821.9908 826.8750 829.4351 839.6376 881.6349 936.7470 952.6094 967.2696 997.2125 1004.0277 1009.0790 1028.2662 1038.4183 1068.9715 1076.3938 1095.5692 1118.4254 1126.1922 1141.5180 1150.9826 1158.6077 1171.8500 1171.9710 1188.8257 1218.2056 1222.7409 1239.0127 1249.9833 1265.9073 1295.4177 1309.6885 1322.8056 1326.6347 1337.4405 1373.0335 1406.8019 1430.6799 1440.3781 1445.0309 1474.0699 1480.7468 1486.4208 1486.5995 1493.9058 1495.2831 1497.0770 1509.5562 1529.6666 1536.2737 1591.1926 1604.3675 1619.6227 1640.1215 1761.7310 3042.9308 3045.9242 3094.4200 3116.2941 3122.9436 3151.5583 3158.4991 3160.4475 3167.6292 3190.6993 3207.9047 3241.0567 3264.4245 3615.3814 7.6975 6.9638 8.3203 11.2459 8.4598 7.2453 7.7013 3.0103 7.5589 8.9786 6.1149 3.4738 8.7635 5.7818 5.7292 4.4749 1.3626 3.1570 3.7904 3.9606 4.4359 8.2355 4.9316 1.9501 12.0697 10.6334 7.7179 4.7559 4.9663 4.4778 7.2410 5.1434 8.5961 7.1375 7.0444 7.0706 7.1136 7.3209 6.1992 9.1412 9.7964 4.2576 1.8873 2.0554 5.7886 9.0411 7.5571 3.5404 5.0150 8.6458 2.0710 4.4029 3.7289 4.4914 2.5961 6.4349 2.8980 2.3141 2.4075 3.4914 6.5021 1.5604 2.0572 6.6410 1.3857 9.4398 7.2693 7.3778 4.5427 2.0919 3.0814 2.8690 3.5499 6.2871 1.9078 1.2709 2.9866 1.2796 1.6273 1.6394 2.3994 2.6532 2.8662 2.6270 6.1489 2.8284 5.9683 6.2584 1.7417 2.4188 2.4857 1.7660 1.9749 1.9132 1.6629 1.6740 1.0476 1.3733 1.3924 1.0472 1.0616 1.2814 2.5590 2.1716 5.4119 9.0415 6.4419 6.7988 7.3433 1.0299 1.0305 1.0599 1.1073 1.1080 1.1061 1.1056 1.1099 1.0896 1.0925 1.0961 1.0941 1.0801 1.0770 0.0007 0.0013 0.0022 0.0106 0.0130 0.0124 0.0172 0.0098 0.0294 0.0517 0.0472 0.0329 0.0986 0.0783 0.0979 0.0797 0.0253 0.0821 0.0990 0.1080 0.1318 0.2809 0.1840 0.0796 0.4959 0.5926 0.4895 0.3117 0.3816 0.3558 0.6295 0.5082 0.9310 0.8646 1.0005 1.0988 1.1275 1.1819 1.0465 1.7107 1.9256 0.9232 0.4189 0.4724 1.3590 2.2279 2.0778 0.9943 1.4341 2.5425 0.6655 1.4946 1.2950 1.6126 0.9729 2.5617 1.1674 0.9380 1.0000 1.5989 3.3616 0.8343 1.1340 3.8910 0.8230 5.6632 4.5285 4.6873 3.0584 1.4280 2.1791 2.1144 2.6527 4.8269 1.4891 1.0051 2.4164 1.0355 1.3550 1.4334 2.1136 2.3998 2.6385 2.4804 6.0795 2.8584 6.1531 6.4895 1.8356 2.6867 2.8984 2.1298 2.4141 2.3537 2.1289 2.1626 1.3638 1.7882 1.8309 1.3795 1.4019 1.7204 3.5279 3.0197 8.0732 13.7119 9.9562 10.7754 13.4284 5.6185 5.6332 5.9797 6.3355 6.3668 6.4726 6.4987 6.5318 6.4413 6.5531 6.6457 6.7715 6.7818 8.2945 0.1185 0.2790 0.2476 0.9805 0.6768 0.5996 0.9586 5.3723 3.2698 1.1839 0.6251 0.0313 1.9764 2.0806 2.9939 0.4637 0.1820 4.8792 10.3503 0.5167 5.6345 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oldchk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/gas/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction trifloxysulfuron_Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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0.2786202 0.0807390 0.0736849 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 729 728 729 729 729 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.22291434401 -1965.22291434 1 1.959227133437e+03 -1.100754660423e+04 3.891159769695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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. PT944.700S 2023-11-14T15:22:01.000 -89.08796 -24.71866 -24.71811 -24.71626 -19.18842 -19.18823 -19.17722 -19.13646 -19.13580 -19.12476 -14.38452 -14.36911 -14.35415 -14.34240 -14.33707 -10.43003 -10.34345 -10.32092 -10.30709 -10.30528 -10.28174 -10.26684 -10.25478 -10.24209 -10.24162 -10.23781 -10.22153 -10.21914 -10.19606 -8.14912 -6.11241 -6.11116 -6.11007 -1.32360 -1.23702 -1.23490 -1.14528 -1.11675 -1.11134 -1.09802 -1.09335 -1.03537 -1.03220 -0.99202 -0.96304 -0.93856 -0.91775 -0.84537 -0.82085 -0.81744 -0.78000 -0.76187 -0.73187 -0.72008 -0.70445 -0.69024 -0.67672 -0.66061 -0.64671 -0.62222 -0.60643 -0.60569 -0.59740 -0.59084 -0.58387 -0.57045 -0.55423 -0.54155 -0.53705 -0.53364 -0.51858 -0.51483 -0.51159 -0.50526 -0.50213 -0.49622 -0.49407 -0.48208 -0.47994 -0.47744 -0.47049 -0.46255 -0.45737 -0.45155 -0.44645 -0.44358 -0.44083 -0.43833 -0.43340 -0.43105 -0.42089 -0.41556 -0.39077 -0.38869 -0.38650 -0.38372 -0.37873 -0.36952 -0.35654 -0.35085 -0.34475 -0.33932 -0.33115 -0.32577 -0.31621 -0.31330 -0.30837 -0.30376 -0.30186 -0.29437 -0.28512 -0.25948 -0.07789 -0.05632 -0.05142 -0.03777 -0.01370 -0.00356 0.00359 0.00591 0.01147 0.01604 0.01781 0.02301 0.02604 0.02975 0.03399 0.03504 0.03784 0.04231 0.04653 0.04727 0.05110 0.05416 0.05658 0.06052 0.06546 0.06770 0.07116 0.07544 0.07595 0.08064 0.08227 0.08729 0.09027 0.09442 0.09545 0.09776 0.10232 0.10540 0.10655 0.10954 0.11190 0.11670 0.12072 0.12520 0.12733 0.13035 0.13296 0.13358 0.13498 0.13627 0.14011 0.14352 0.14412 0.14623 0.14751 0.15079 0.15382 0.15726 0.16116 0.16256 0.16506 0.16718 0.17140 0.17360 0.17706 0.18064 0.18165 0.18598 0.18933 0.19287 0.19606 0.19737 0.19979 0.20093 0.20453 0.20551 0.20908 0.21300 0.21534 0.21720 0.22026 0.22250 0.22632 0.22946 0.23291 0.23549 0.23902 0.24014 0.24243 0.24722 0.24916 0.25213 0.25285 0.25709 0.25794 0.26303 0.26555 0.26604 0.26817 0.26931 0.27313 0.27582 0.28005 0.28279 0.28752 0.28942 0.29205 0.29472 0.29805 0.30097 0.30210 0.30655 0.30882 0.31114 0.31572 0.31914 0.32183 0.32383 0.32667 0.33028 0.33317 0.33732 0.33873 0.34086 0.34260 0.34649 0.35076 0.35387 0.35615 0.35735 0.36165 0.36349 0.36761 0.36974 0.37506 0.37612 0.37911 0.38235 0.38587 0.39029 0.39531 0.39707 0.40066 0.40506 0.41087 0.41627 0.42156 0.42368 0.42600 0.42926 0.43280 0.43344 0.43914 0.44110 0.44398 0.44627 0.45019 0.45640 0.47103 0.47541 0.48277 0.48409 0.48762 0.49601 0.50354 0.50672 0.51164 0.52762 0.52896 0.53292 0.53824 0.54644 0.54949 0.55616 0.55746 0.56189 0.56908 0.57224 0.58024 0.58944 0.59166 0.59763 0.59874 0.61153 0.61517 0.62401 0.63060 0.63546 0.64190 0.64522 0.65328 0.65368 0.65705 0.66195 0.66563 0.66822 0.67692 0.68332 0.68384 0.69401 0.70005 0.70427 0.70844 0.71865 0.72488 0.72605 0.73181 0.73221 0.74174 0.74667 0.75312 0.75891 0.76693 0.77159 0.77600 0.78647 0.79628 0.80773 0.81344 0.81649 0.82472 0.83462 0.84714 0.85581 0.85685 0.87089 0.87753 0.89151 0.89459 0.90280 0.90475 0.91117 0.92189 0.92688 0.93135 0.93608 0.94114 0.94546 0.96329 0.96666 0.96886 0.97790 0.97822 0.98620 0.99286 0.99713 1.00203 1.00680 1.01457 1.01818 1.03060 1.03614 1.04588 1.04673 1.05539 1.05793 1.06190 1.06428 1.07465 1.08288 1.09029 1.09487 1.10323 1.12425 1.13011 1.13319 1.14564 1.15252 1.15705 1.17163 1.17579 1.18005 1.19262 1.19483 1.20447 1.21173 1.21718 1.21993 1.22468 1.22739 1.24574 1.25984 1.26124 1.26751 1.27945 1.28558 1.29384 1.29485 1.31204 1.31345 1.32279 1.32742 1.33421 1.33790 1.34594 1.34984 1.36520 1.38188 1.39464 1.40002 1.41714 1.42065 1.42377 1.42670 1.43740 1.44203 1.44417 1.46545 1.46737 1.47421 1.48819 1.49193 1.49524 1.50001 1.51584 1.51782 1.52156 1.52850 1.53392 1.54134 1.54514 1.54612 1.56295 1.56429 1.57509 1.58304 1.59023 1.59410 1.60561 1.61254 1.62436 1.63277 1.64387 1.65010 1.65491 1.66323 1.66433 1.67407 1.67917 1.68360 1.68920 1.70186 1.70353 1.70609 1.70929 1.72217 1.72973 1.74064 1.75219 1.75720 1.76439 1.77223 1.78039 1.78838 1.79460 1.80096 1.81027 1.81470 1.81826 1.84811 1.85474 1.86322 1.88458 1.89405 1.90072 1.90883 1.91368 1.91872 1.92087 1.93820 1.94999 1.96764 1.97861 1.97895 1.98587 2.00156 2.00578 2.01509 2.02740 2.03766 2.03978 2.04973 2.06826 2.07167 2.08412 2.09341 2.09828 2.10776 2.11315 2.12650 2.13201 2.14020 2.16099 2.17722 2.18050 2.18572 2.20428 2.21017 2.22763 2.23864 2.25989 2.28729 2.29144 2.31855 2.33533 2.35036 2.36711 2.39180 2.40372 2.41501 2.42354 2.43242 2.45303 2.45931 2.47210 2.49005 2.49475 2.49887 2.50851 2.51658 2.52292 2.52883 2.53771 2.54173 2.56370 2.56839 2.58890 2.60095 2.65177 2.65541 2.66332 2.67050 2.68681 2.69619 2.70022 2.72416 2.72635 2.73383 2.73785 2.74074 2.74637 2.75595 2.75819 2.76265 2.77009 2.79583 2.80804 2.81237 2.81963 2.82456 2.83373 2.83573 2.84192 2.84537 2.85538 2.86364 2.87253 2.87421 2.88660 2.91165 2.91617 2.92136 2.92879 2.93290 2.95040 2.96033 2.96427 2.97187 2.97865 2.99491 3.01254 3.01826 3.03102 3.03307 3.04626 3.05857 3.05926 3.06672 3.10313 3.11601 3.12344 3.13936 3.14581 3.18129 3.19077 3.20795 3.21133 3.22659 3.24740 3.27596 3.29035 3.33753 3.35160 3.35324 3.36979 3.37735 3.40529 3.40703 3.45968 3.48378 3.49933 3.52637 3.54849 3.56031 3.58907 3.61828 3.62526 3.67427 3.68002 3.69747 3.70919 3.73220 3.74536 3.75169 3.75371 3.75628 3.76730 3.76976 3.77753 3.77952 3.78599 3.80412 3.87952 3.88274 3.89902 3.91695 3.92190 3.93291 3.94307 3.95905 3.97214 3.98005 3.99195 4.00691 4.02927 4.03734 4.05889 4.06374 4.11067 4.15782 4.17320 4.18511 4.20205 4.28162 4.35662 4.37443 4.41738 4.49632 4.57940 4.65034 4.68816 4.73618 4.91977 4.92945 4.95823 4.98420 4.99993 5.05718 5.09288 5.10576 5.11324 5.13383 5.17728 5.20027 5.21855 5.25630 5.26059 5.32476 5.34679 5.35335 5.35839 5.38644 5.75831 5.77823 5.82311 5.83727 6.31020 6.33885 6.36420 6.37045 6.39069 6.41309 6.47325 6.73755 6.75442 8.23208 17.38264 17.45042 17.59170 23.51880 23.63354 23.71195 23.84282 23.87341 23.88365 23.89510 23.89766 23.91115 23.91544 23.97765 24.01649 24.08541 24.11119 35.53468 35.59424 35.64867 35.67838 35.71800 49.89131 49.92327 49.93458 49.96360 49.96657 50.02066 66.75374 66.76115 66.81721 189.35548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.490468 -0.096386 -0.113381 -0.109831 -0.053827 -0.145230 -0.012079 -0.235933 -0.173546 -0.188861 -0.407070 0.247662 -0.427473 -0.154356 -0.293890 -0.967370 0.285664 -0.115129 -0.442537 -0.010340 0.275242 -0.090537 0.284551 -0.212073 0.402058 0.486276 -0.594690 -0.225006 -0.238121 0.420480 0.157113 0.263022 0.213200 0.144448 0.141252 0.345270 0.142278 0.165146 0.160912 0.162269 0.185259 0.170042 0.165057 -0.00000 4.8464 1.8172 4.2853 6.7197 -173.6394 -173.2675 -163.7298 11.3128 -9.5635 -2.8120 -3.4271 -3.0553 6.4824 11.3128 -9.5635 -2.8120 40.2686 65.1302 38.7374 73.0347 34.6065 15.9923 -48.4050 7.6858 3.6207 14.6313 -13401.8212 -2866.0876 -1518.0176 335.2298 19.2068 33.2790 30.5708 -49.5433 -26.9340 -2439.1121 -2362.1968 -809.9810 44.9240 17.5020 -39.7913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2023-11-14T00:00:00.000 0 Wavefunction trifloxysulfuron_Na CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.2229143 RMSD=2.643e-09 Dipole=1.7043176,1.8986839,0.6925417 Quadrupole=-3.6109726,-0.7656937,4.3766664,1.1679883,-11.0284302,1.9304212 PG=C01 [X(C14H14F3N5O6S1)] 0 -0.6100511714 -1.9367261116 0.3915866202 0 -4.7169814625 1.3650935607 -0.5727584798 0 -6.0952692663 -0.3074745625 -0.726368325 0 -4.9873146315 0.3456403805 -2.4851706843 0 -3.698655522 -1.0222345547 0.5718164656 0 0.1117630288 -2.7870371397 1.328858268 0 -1.5361202946 -2.5015701274 -0.5725745433 0 -0.6958362143 0.4085488023 -1.5294028021 0 5.7792363737 2.570260769 -1.2024140969 0 4.6926525332 -1.2089326649 1.3295786103 0 0.6294835111 -1.1108694137 -0.420367488 0 -0.5388799024 0.0991407359 2.0489351577 0 1.5390416968 0.7964859205 -1.4246424089 0 3.6528914829 1.686136537 -1.3296601263 0 3.1191023934 -0.2524275993 -0.0533532883 0 -1.4131130859 -0.5792587578 1.3219681194 0 -2.7872957516 -0.3082361352 1.2913783931 0 -3.2413307714 0.7176147588 2.1243674882 0 -3.7624142008 -0.8010763196 -0.8402159659 0 -2.3343333356 1.4221767554 2.9014477891 0 0.398138718 0.0430514514 -1.1415471387 0 -0.9819267841 1.0865773799 2.823610744 0 -4.9015565314 0.1528725797 -1.1518273613 0 2.8292715933 0.7274961392 -0.9085588977 0 4.8905126665 1.6449723422 -0.8254140583 0 4.3603833495 -0.2632113981 0.4503261157 0 5.315460842 0.6807626681 0.0893611582 0 5.3623483413 3.5726130498 -2.147104968 0 3.6886130814 -2.1753551851 1.7099223047 0 1.5564601633 -1.1734372554 0.02373207 0 -4.3000239501 0.9436664658 2.1274017767 0 -2.8357299547 -0.3882130473 -1.2390188545 0 -3.9632058869 -1.7593549754 -1.3144984434 0 -2.6634709212 2.2256843242 3.5491108192 0 -0.2349479161 1.6205559229 3.401113287 0 1.355611386 1.6006904374 -2.0090723199 0 6.3168820216 0.6704343491 0.4904675709 0 6.2406714371 4.1963492978 -2.2990384178 0 4.5378827563 4.1640267781 -1.7451381864 0 5.0519900784 3.1131057976 -3.0870558916 0 2.8189293505 -1.6863765152 2.1515410752 0 3.3759960497 -2.7682224735 0.8487094679 0 4.1777023969 -2.8113842063 2.4437612314 Gaussian 16 14-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C14H14F3N5O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6101,-1.9367,.3916;-4.717,1.3651,-.5728;-6.0953,-.3075,-.7264;-4.9873,.3456,-2.4852;-3.6987,-1.0222,.5718;.1118,-2.787,1.3289;-1.5361,-2.5016,-.5726;-.6958,.4085,-1.5294;5.7792,2.5703,-1.2024;4.6927,-1.2089,1.3296;.6295,-1.1109,-.4204;-.5389,.0991,2.0489;1.539,.7965,-1.4246;3.6529,1.6861,-1.3297;3.1191,-.2524,-.0534;-1.4131,-.5793,1.322;-2.7873,-.3082,1.2914;-3.2413,.7176,2.1244;-3.7624,-.8011,-.8402;-2.3343,1.4222,2.9014;.3981,.0431,-1.1415;-.9819,1.0866,2.8236;-4.9016,.1529,-1.1518;2.8293,.7275,-.9086;4.8905,1.645,-.8254;4.3604,-.2632,.4503;5.3155,.6808,.0894;5.3623,3.5726,-2.1471;3.6886,-2.1754,1.7099;1.5565,-1.1734,.0237;-4.3,.9437,2.1274;-2.8357,-.3882,-1.239;-3.9632,-1.7594,-1.3145;-2.6635,2.2257,3.5491;-.2349,1.6206,3.4011;1.3556,1.6007,-2.0091;6.3169,.6704,.4905;6.2407,4.1963,-2.299;4.5379,4.164,-1.7451;5.052,3.1131,-3.0871;2.8189,-1.6864,2.1515;3.376,-2.7682,.8487;4.1777,-2.8114,2.4438; oldchk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/gas/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum trifloxysulfuron_Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 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0.2786202 0.0807390 0.0736849 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 729 728 729 729 729 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.22291434401 -1965.22291434 1 1.959227133437e+03 -1.100754660423e+04 3.891159769695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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 4.4703 277.35 0.0260 0.000 112 113 0.69690 -1965.05863564 2 Singlet-A 4.6162 268.59 0.0085 0.000 110 113 0.49152 111 113 -0.47492 112 113 -0.10595 3 Singlet-A 5.0184 247.06 0.0949 0.000 104 114 -0.11670 105 114 0.13096 110 113 0.44170 111 113 0.45078 112 114 0.14248 112 115 0.11162 4 Singlet-A 5.0840 243.87 0.0361 0.000 110 114 0.12116 112 114 0.66985 5 Singlet-A 5.1679 239.91 0.0596 0.000 110 114 0.36517 111 114 -0.29563 112 115 0.43060 112 116 -0.22093 6 Singlet-A 5.1786 239.42 0.0701 0.000 110 114 -0.34983 111 114 0.32860 112 114 0.16082 112 115 0.39308 112 116 -0.20828 7 Singlet-A 5.2881 234.46 0.1559 0.000 107 115 0.13233 108 115 0.12133 109 115 -0.18021 112 115 0.34985 112 116 0.52677 8 Singlet-A 5.4134 229.03 0.0065 0.000 105 113 -0.12310 107 113 0.45492 108 113 -0.39386 109 113 0.26497 9 Singlet-A 5.4248 228.55 0.0061 0.000 105 113 0.10749 108 113 0.35184 108 115 -0.22354 109 113 0.48383 109 115 -0.10990 110 113 -0.10193 10 Singlet-A 5.6150 220.81 0.0049 0.000 104 113 0.10550 105 113 0.22288 105 115 -0.10960 106 113 -0.24442 106 115 0.12242 107 113 -0.18103 108 115 0.33261 109 113 0.17023 109 115 0.32485 110 115 -0.17911 PT54670.900S 2023-11-14T16:00:13.000 -89.08796 -24.71866 -24.71811 -24.71626 -19.18842 -19.18823 -19.17722 -19.13646 -19.13580 -19.12476 -14.38452 -14.36911 -14.35415 -14.34240 -14.33707 -10.43003 -10.34345 -10.32092 -10.30709 -10.30528 -10.28174 -10.26684 -10.25478 -10.24209 -10.24162 -10.23781 -10.22153 -10.21914 -10.19606 -8.14912 -6.11241 -6.11116 -6.11007 -1.32360 -1.23702 -1.23490 -1.14528 -1.11675 -1.11134 -1.09802 -1.09335 -1.03537 -1.03220 -0.99202 -0.96304 -0.93856 -0.91775 -0.84537 -0.82085 -0.81744 -0.78000 -0.76187 -0.73187 -0.72008 -0.70445 -0.69024 -0.67672 -0.66061 -0.64671 -0.62222 -0.60643 -0.60569 -0.59740 -0.59084 -0.58387 -0.57045 -0.55423 -0.54155 -0.53705 -0.53364 -0.51858 -0.51483 -0.51159 -0.50526 -0.50213 -0.49622 -0.49407 -0.48208 -0.47994 -0.47744 -0.47049 -0.46255 -0.45737 -0.45155 -0.44645 -0.44358 -0.44083 -0.43833 -0.43340 -0.43105 -0.42089 -0.41556 -0.39077 -0.38869 -0.38650 -0.38372 -0.37873 -0.36952 -0.35654 -0.35085 -0.34475 -0.33932 -0.33115 -0.32577 -0.31621 -0.31330 -0.30837 -0.30376 -0.30186 -0.29437 -0.28512 -0.25948 -0.07789 -0.05632 -0.05142 -0.03777 -0.01370 -0.00356 0.00359 0.00591 0.01147 0.01604 0.01781 0.02301 0.02604 0.02975 0.03399 0.03504 0.03784 0.04231 0.04653 0.04727 0.05110 0.05416 0.05658 0.06052 0.06546 0.06770 0.07116 0.07544 0.07595 0.08064 0.08227 0.08729 0.09027 0.09442 0.09545 0.09776 0.10232 0.10540 0.10655 0.10954 0.11190 0.11670 0.12072 0.12520 0.12733 0.13035 0.13296 0.13358 0.13498 0.13627 0.14011 0.14352 0.14412 0.14623 0.14751 0.15079 0.15382 0.15726 0.16116 0.16256 0.16506 0.16718 0.17140 0.17360 0.17706 0.18064 0.18165 0.18598 0.18933 0.19287 0.19606 0.19737 0.19979 0.20093 0.20453 0.20551 0.20908 0.21300 0.21534 0.21720 0.22026 0.22250 0.22632 0.22946 0.23291 0.23549 0.23902 0.24014 0.24243 0.24722 0.24916 0.25213 0.25285 0.25709 0.25794 0.26303 0.26555 0.26604 0.26817 0.26931 0.27313 0.27582 0.28005 0.28279 0.28752 0.28942 0.29205 0.29472 0.29805 0.30097 0.30210 0.30655 0.30882 0.31114 0.31572 0.31914 0.32183 0.32383 0.32667 0.33028 0.33317 0.33732 0.33873 0.34086 0.34260 0.34649 0.35076 0.35387 0.35615 0.35735 0.36165 0.36349 0.36761 0.36974 0.37506 0.37612 0.37911 0.38235 0.38587 0.39029 0.39531 0.39707 0.40066 0.40506 0.41087 0.41627 0.42156 0.42368 0.42600 0.42926 0.43280 0.43344 0.43914 0.44110 0.44398 0.44627 0.45019 0.45640 0.47103 0.47541 0.48277 0.48409 0.48762 0.49601 0.50354 0.50672 0.51164 0.52762 0.52896 0.53292 0.53824 0.54644 0.54949 0.55616 0.55746 0.56189 0.56908 0.57224 0.58024 0.58944 0.59166 0.59763 0.59874 0.61153 0.61517 0.62401 0.63060 0.63546 0.64190 0.64522 0.65328 0.65368 0.65705 0.66195 0.66563 0.66822 0.67692 0.68332 0.68384 0.69401 0.70005 0.70427 0.70844 0.71865 0.72488 0.72605 0.73181 0.73221 0.74174 0.74667 0.75312 0.75891 0.76693 0.77159 0.77600 0.78647 0.79628 0.80773 0.81344 0.81649 0.82472 0.83462 0.84714 0.85581 0.85685 0.87089 0.87753 0.89151 0.89459 0.90280 0.90475 0.91117 0.92189 0.92688 0.93135 0.93608 0.94114 0.94546 0.96329 0.96666 0.96886 0.97790 0.97822 0.98620 0.99286 0.99713 1.00203 1.00680 1.01457 1.01818 1.03060 1.03614 1.04588 1.04673 1.05539 1.05793 1.06190 1.06428 1.07465 1.08288 1.09029 1.09487 1.10323 1.12425 1.13011 1.13319 1.14564 1.15252 1.15705 1.17163 1.17579 1.18005 1.19262 1.19483 1.20447 1.21173 1.21718 1.21993 1.22468 1.22739 1.24574 1.25984 1.26124 1.26751 1.27945 1.28558 1.29384 1.29485 1.31204 1.31345 1.32279 1.32742 1.33421 1.33790 1.34594 1.34984 1.36520 1.38188 1.39464 1.40002 1.41714 1.42065 1.42377 1.42670 1.43740 1.44203 1.44417 1.46545 1.46737 1.47421 1.48819 1.49193 1.49524 1.50001 1.51584 1.51782 1.52156 1.52850 1.53392 1.54134 1.54514 1.54612 1.56295 1.56429 1.57509 1.58304 1.59023 1.59410 1.60561 1.61254 1.62436 1.63277 1.64387 1.65010 1.65491 1.66323 1.66433 1.67407 1.67917 1.68360 1.68920 1.70186 1.70353 1.70609 1.70929 1.72217 1.72973 1.74064 1.75219 1.75720 1.76439 1.77223 1.78039 1.78838 1.79460 1.80096 1.81027 1.81470 1.81826 1.84811 1.85474 1.86322 1.88458 1.89405 1.90072 1.90883 1.91368 1.91872 1.92087 1.93820 1.94999 1.96764 1.97861 1.97895 1.98587 2.00156 2.00578 2.01509 2.02740 2.03766 2.03978 2.04973 2.06826 2.07167 2.08412 2.09341 2.09828 2.10776 2.11315 2.12650 2.13201 2.14020 2.16099 2.17722 2.18050 2.18572 2.20428 2.21017 2.22763 2.23864 2.25989 2.28729 2.29144 2.31855 2.33533 2.35036 2.36711 2.39180 2.40372 2.41501 2.42354 2.43242 2.45303 2.45931 2.47210 2.49005 2.49475 2.49887 2.50851 2.51658 2.52292 2.52883 2.53771 2.54173 2.56370 2.56839 2.58890 2.60095 2.65177 2.65541 2.66332 2.67050 2.68681 2.69619 2.70022 2.72416 2.72635 2.73383 2.73785 2.74074 2.74637 2.75595 2.75819 2.76265 2.77009 2.79583 2.80804 2.81237 2.81963 2.82456 2.83373 2.83573 2.84192 2.84537 2.85538 2.86364 2.87253 2.87421 2.88660 2.91165 2.91617 2.92136 2.92879 2.93290 2.95040 2.96033 2.96427 2.97187 2.97865 2.99491 3.01254 3.01826 3.03102 3.03307 3.04626 3.05857 3.05926 3.06672 3.10313 3.11601 3.12344 3.13936 3.14581 3.18129 3.19077 3.20795 3.21133 3.22659 3.24740 3.27596 3.29035 3.33753 3.35160 3.35324 3.36979 3.37735 3.40529 3.40703 3.45968 3.48378 3.49933 3.52637 3.54849 3.56031 3.58907 3.61828 3.62526 3.67427 3.68002 3.69747 3.70919 3.73220 3.74536 3.75169 3.75371 3.75628 3.76730 3.76976 3.77753 3.77952 3.78599 3.80412 3.87952 3.88274 3.89902 3.91695 3.92190 3.93291 3.94307 3.95905 3.97214 3.98005 3.99195 4.00691 4.02927 4.03734 4.05889 4.06374 4.11067 4.15782 4.17320 4.18511 4.20205 4.28162 4.35662 4.37443 4.41738 4.49632 4.57940 4.65034 4.68816 4.73618 4.91977 4.92945 4.95823 4.98420 4.99993 5.05718 5.09288 5.10576 5.11324 5.13383 5.17728 5.20027 5.21855 5.25630 5.26059 5.32476 5.34679 5.35335 5.35839 5.38644 5.75831 5.77823 5.82311 5.83727 6.31020 6.33885 6.36420 6.37045 6.39069 6.41309 6.47325 6.73755 6.75442 8.23208 17.38264 17.45042 17.59170 23.51880 23.63354 23.71195 23.84282 23.87341 23.88365 23.89510 23.89766 23.91115 23.91544 23.97765 24.01649 24.08541 24.11119 35.53468 35.59424 35.64867 35.67838 35.71800 49.89131 49.92327 49.93458 49.96360 49.96657 50.02066 66.75374 66.76115 66.81721 189.35548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.490468 -0.096386 -0.113381 -0.109831 -0.053827 -0.145230 -0.012079 -0.235933 -0.173546 -0.188861 -0.407070 0.247662 -0.427473 -0.154356 -0.293890 -0.967370 0.285664 -0.115129 -0.442537 -0.010340 0.275242 -0.090537 0.284551 -0.212073 0.402058 0.486277 -0.594690 -0.225006 -0.238121 0.420480 0.157113 0.263022 0.213200 0.144448 0.141252 0.345270 0.142278 0.165146 0.160912 0.162269 0.185259 0.170042 0.165057 -0.00000 4.8464 1.8172 4.2853 6.7197 -173.6394 -173.2675 -163.7298 11.3128 -9.5635 -2.8120 -3.4271 -3.0553 6.4824 11.3128 -9.5635 -2.8120 40.2686 65.1302 38.7374 73.0347 34.6065 15.9923 -48.4050 7.6858 3.6207 14.6313 -13401.8212 -2866.0876 -1518.0176 335.2298 19.2068 33.2790 30.5708 -49.5433 -26.9340 -2439.1121 -2362.1968 -809.9810 44.9240 17.5020 -39.7913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2023-11-14T00:00:00.000 0 Electronic spectrum trifloxysulfuron_Na CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.2229143 RMSD=3.231e-09 PG=C01 [X(C14H14F3N5O6S1)] 0 -0.6100511714 -1.9367261116 0.3915866202 0 -4.7169814625 1.3650935607 -0.5727584798 0 -6.0952692663 -0.3074745625 -0.726368325 0 -4.9873146315 0.3456403805 -2.4851706843 0 -3.698655522 -1.0222345547 0.5718164656 0 0.1117630288 -2.7870371397 1.328858268 0 -1.5361202946 -2.5015701274 -0.5725745433 0 -0.6958362143 0.4085488023 -1.5294028021 0 5.7792363737 2.570260769 -1.2024140969 0 4.6926525332 -1.2089326649 1.3295786103 0 0.6294835111 -1.1108694137 -0.420367488 0 -0.5388799024 0.0991407359 2.0489351577 0 1.5390416968 0.7964859205 -1.4246424089 0 3.6528914829 1.686136537 -1.3296601263 0 3.1191023934 -0.2524275993 -0.0533532883 0 -1.4131130859 -0.5792587578 1.3219681194 0 -2.7872957516 -0.3082361352 1.2913783931 0 -3.2413307714 0.7176147588 2.1243674882 0 -3.7624142008 -0.8010763196 -0.8402159659 0 -2.3343333356 1.4221767554 2.9014477891 0 0.398138718 0.0430514514 -1.1415471387 0 -0.9819267841 1.0865773799 2.823610744 0 -4.9015565314 0.1528725797 -1.1518273613 0 2.8292715933 0.7274961392 -0.9085588977 0 4.8905126665 1.6449723422 -0.8254140583 0 4.3603833495 -0.2632113981 0.4503261157 0 5.315460842 0.6807626681 0.0893611582 0 5.3623483413 3.5726130498 -2.147104968 0 3.6886130814 -2.1753551851 1.7099223047 0 1.5564601633 -1.1734372554 0.02373207 0 -4.3000239501 0.9436664658 2.1274017767 0 -2.8357299547 -0.3882130473 -1.2390188545 0 -3.9632058869 -1.7593549754 -1.3144984434 0 -2.6634709212 2.2256843242 3.5491108192 0 -0.2349479161 1.6205559229 3.401113287 0 1.355611386 1.6006904374 -2.0090723199 0 6.3168820216 0.6704343491 0.4904675709 0 6.2406714371 4.1963492978 -2.2990384178 0 4.5378827563 4.1640267781 -1.7451381864 0 5.0519900784 3.1131057976 -3.0870558916 0 2.8189293505 -1.6863765152 2.1515410752 0 3.3759960497 -2.7682224735 0.8487094679 0 4.1777023969 -2.8113842063 2.4437612314 Gaussian 16 14-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C14H14F3N5O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 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oldchk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/gas/CONF3/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point trifloxysulfuron_Na CONF3 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9058,-1.5862,-.9734;-4.5273,1.9423,.7967;-6.1003,.9894,-.3603;-4.8603,2.5263,-1.2812;-3.8582,-.6859,-.0345;-.3292,-2.9222,-.9019;-1.8631,-1.2374,-2.0069;-.6298,1.429,-.7987;6.0522,2.0308,.5034;4.412,-2.3049,-.1174;.4547,-.5796,-1.0894;-.6331,-1.2354,1.6149;1.6314,1.3817,-.5969;3.8365,1.7199,-.0564;3.0193,-.4916,-.3928;-1.5613,-1.1357,.6761;-2.8884,-.759,.9206;-3.2366,-.5242,2.2533;-3.8461,.4377,-.92;-2.2742,-.6425,3.2447;.3955,.7743,-.8271;-.9733,-.9903,2.8781;-4.8443,1.474,-.4358;2.8846,.8332,-.3429;5.0414,1.2057,.2109;4.2317,-.9838,-.1057;5.3101,-.1636,.2072;5.7973,3.4471,.5104;3.2816,-3.1489,-.4281;1.351,-1.0328,-.8617;-4.2577,-.2394,2.4729;-2.8618,.9006,-.9916;-4.1506,.085,-1.9031;-2.5205,-.4584,4.2833;-.1845,-1.0792,3.6174;1.5709,2.3832,-.473;6.2881,-.5583,.4339;6.7521,3.9019,.7657;5.0413,3.7006,1.2556;5.4629,3.7849,-.472;2.4665,-2.9915,.2799;2.9254,-2.9611,-1.4424;3.6614,-4.1645,-.3474; 0.2786202 0.0807390 0.0736849 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= 1265 RedAO= T EigKep= 3.24D-06 NBF= 1265 NBsUse= 1263 1.00D-06 EigRej= 8.33D-07 NBFU= 1263 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1365 1365 1365 1365 1365 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.22725751855 -1965.30553232257 -0.078274804022 -1965.37867280466 -0.073140482095 -1965.38558072240 -0.006907917742 -1965.38599374594 -0.000413023532 -1965.38602487974 -0.000031133799 -1965.38603040425 -0.000005524516 -1965.38603091154 -0.000000507292 -1965.38603097780 -0.000000066259 -1965.38603098566 -0.000000007858 -1965.38603098665 -0.000000000990 -1965.38603098666 -0.000000000012 -1965.38603099 12 1.958549747792e+03 -1.100820079543e+04 3.892328229890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242544097 LenY= 4240471937 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. PT56121.700S 2023-11-14T16:39:22.000 -89.06705 -24.71594 -24.71527 -24.71367 -19.18795 -19.18776 -19.17472 -19.13407 -19.13391 -19.12193 -14.38169 -14.36565 -14.35028 -14.33899 -14.33398 -10.42404 -10.33856 -10.31676 -10.30345 -10.30185 -10.27693 -10.26149 -10.24990 -10.23958 -10.23736 -10.23547 -10.21750 -10.21535 -10.19301 -8.12214 -6.08645 -6.08412 -6.08381 -1.31690 -1.23170 -1.22974 -1.13076 -1.11300 -1.10779 -1.09243 -1.08736 -1.03037 -1.02114 -0.98618 -0.95815 -0.93344 -0.91292 -0.84074 -0.81718 -0.81224 -0.77508 -0.75905 -0.72659 -0.71636 -0.69972 -0.68571 -0.67162 -0.65622 -0.64247 -0.61742 -0.60224 -0.60153 -0.59344 -0.58739 -0.57951 -0.56486 -0.55049 -0.53738 -0.53250 -0.52986 -0.51509 -0.51309 -0.50753 -0.50194 -0.49722 -0.49414 -0.49302 -0.47949 -0.47721 -0.47457 -0.46666 -0.45954 -0.45533 -0.44882 -0.44330 -0.44091 -0.43856 -0.43638 -0.43011 -0.42845 -0.41919 -0.41250 -0.38926 -0.38675 -0.38484 -0.38259 -0.37845 -0.36830 -0.35486 -0.34979 -0.34286 -0.33796 -0.32926 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0.72429 0.72760 0.73018 0.73066 0.73600 0.74182 0.74488 0.74604 0.74887 0.75544 0.75884 0.76113 0.76478 0.77034 0.77683 0.77872 0.78423 0.78607 0.78959 0.79403 0.80147 0.80499 0.80842 0.81345 0.81903 0.82081 0.83076 0.83199 0.83553 0.84236 0.84984 0.85370 0.85900 0.86027 0.86439 0.86708 0.87137 0.87775 0.88347 0.88423 0.88790 0.89571 0.89969 0.90197 0.90972 0.91978 0.92504 0.93368 0.93473 0.94360 0.94523 0.94658 0.95064 0.95417 0.96202 0.96221 0.96425 0.96560 0.97576 0.98290 0.98520 0.98859 0.99026 0.99335 1.00145 1.00761 1.01423 1.01904 1.02099 1.02360 1.03490 1.03873 1.04389 1.04560 1.05008 1.05399 1.05826 1.06474 1.06653 1.07283 1.07503 1.08188 1.08967 1.09130 1.09332 1.09766 1.09835 1.10962 1.11194 1.11736 1.12128 1.12746 1.13129 1.13421 1.13797 1.14084 1.14307 1.14947 1.15373 1.15791 1.16144 1.16743 1.17077 1.17331 1.17807 1.18139 1.18776 1.19231 1.19338 1.19996 1.20526 1.20801 1.20948 1.21291 1.21537 1.22002 1.22225 1.22667 1.22823 1.22949 1.23120 1.24048 1.24250 1.24379 1.24830 1.25010 1.25660 1.25833 1.26107 1.26731 1.27083 1.27224 1.27546 1.28193 1.28822 1.29169 1.29521 1.30275 1.30708 1.30999 1.31172 1.31846 1.32478 1.32626 1.33190 1.33428 1.34373 1.34416 1.34802 1.35198 1.35819 1.36146 1.36731 1.36842 1.36912 1.37194 1.37942 1.38336 1.38700 1.39405 1.39921 1.40679 1.40958 1.41207 1.41643 1.41884 1.42205 1.42635 1.43615 1.43825 1.43995 1.44394 1.45074 1.45614 1.46096 1.46383 1.46739 1.47194 1.48276 1.49167 1.49300 1.49453 1.50414 1.50864 1.51787 1.52425 1.52663 1.53384 1.53801 1.54294 1.54816 1.55038 1.55573 1.56385 1.57121 1.57545 1.57874 1.58686 1.59706 1.60378 1.60742 1.61187 1.61347 1.62211 1.62391 1.62795 1.64411 1.64798 1.65395 1.66144 1.66651 1.67144 1.67709 1.68536 1.68846 1.69362 1.70083 1.71000 1.72443 1.72807 1.73865 1.74419 1.74646 1.76297 1.76749 1.77082 1.77441 1.77582 1.78220 1.79870 1.80732 1.81097 1.81250 1.81896 1.82102 1.83081 1.84658 1.85151 1.85744 1.86305 1.86575 1.87371 1.88703 1.89051 1.89548 1.90762 1.91361 1.91906 1.92202 1.92869 1.94055 1.94660 1.95317 1.95765 1.96704 1.97101 1.97264 1.98065 1.98173 1.98686 2.00467 2.00961 2.01579 2.02654 2.03752 2.04661 2.05823 2.06558 2.07021 2.07463 2.07724 2.08430 2.09004 2.09340 2.09812 2.10948 2.11412 2.12301 2.13701 2.14318 2.14990 2.15813 2.15960 2.17753 2.17899 2.18468 2.19333 2.20549 2.21280 2.21990 2.22880 2.23215 2.24443 2.25398 2.26179 2.26972 2.28000 2.28637 2.29494 2.31005 2.31524 2.33804 2.34535 2.35004 2.36425 2.37096 2.37690 2.39663 2.40417 2.40904 2.41792 2.42583 2.43764 2.43889 2.45734 2.45905 2.47696 2.48972 2.49865 2.50035 2.51658 2.52002 2.53947 2.54647 2.55293 2.57307 2.57840 2.58276 2.60013 2.60568 2.61282 2.62742 2.63426 2.64151 2.65140 2.65707 2.68519 2.69359 2.69738 2.70488 2.72078 2.72180 2.73135 2.73761 2.74915 2.75394 2.77564 2.78956 2.80283 2.81161 2.81937 2.82961 2.83497 2.84012 2.84781 2.86738 2.86822 2.87174 2.88194 2.88491 2.88817 2.89006 2.89590 2.90877 2.90963 2.91444 2.92235 2.92905 2.93288 2.93677 2.94798 2.95618 2.96033 2.96852 2.97344 2.97952 2.98885 2.99500 3.00351 3.00759 3.01410 3.01824 3.02719 3.03364 3.03742 3.04158 3.04729 3.05639 3.06242 3.07620 3.08174 3.08959 3.10442 3.11024 3.11966 3.12944 3.14580 3.15668 3.16393 3.17249 3.18556 3.19281 3.19405 3.21100 3.21831 3.22521 3.23757 3.24272 3.25189 3.25530 3.26036 3.27229 3.27908 3.28408 3.28990 3.29801 3.31098 3.31329 3.31832 3.32226 3.33147 3.33720 3.34721 3.34881 3.35366 3.36097 3.37699 3.38852 3.39184 3.40258 3.40608 3.40975 3.42042 3.43003 3.43688 3.44212 3.46307 3.46531 3.47346 3.48325 3.49289 3.49891 3.51287 3.51421 3.52187 3.52883 3.53124 3.53427 3.54569 3.55255 3.55376 3.56316 3.56656 3.57264 3.58322 3.59081 3.59481 3.59715 3.60734 3.61110 3.61873 3.62146 3.63190 3.63271 3.64773 3.65178 3.65960 3.67372 3.67893 3.68580 3.69418 3.69682 3.69902 3.70361 3.72104 3.73741 3.73933 3.74414 3.75684 3.76196 3.76794 3.79460 3.79634 3.80163 3.81249 3.82054 3.82236 3.83269 3.84025 3.84805 3.85348 3.86076 3.86856 3.89603 3.89930 3.91059 3.91245 3.93413 3.94203 3.94800 3.95373 3.95884 3.97560 3.98988 4.00254 4.03658 4.04059 4.05333 4.06270 4.07577 4.08141 4.09529 4.11331 4.11596 4.13208 4.15157 4.15979 4.16433 4.16942 4.17836 4.18970 4.19025 4.19816 4.20742 4.21569 4.21995 4.22472 4.22930 4.23963 4.24390 4.25266 4.25591 4.27302 4.27649 4.28301 4.29339 4.29590 4.32162 4.32999 4.33619 4.34024 4.34730 4.35245 4.36303 4.37828 4.38937 4.39142 4.40156 4.40991 4.41724 4.43124 4.44188 4.44854 4.46021 4.46375 4.47034 4.47184 4.47857 4.49052 4.50102 4.50381 4.51154 4.53434 4.53590 4.54359 4.54968 4.56121 4.56465 4.57903 4.59434 4.61315 4.61722 4.62221 4.64491 4.64905 4.65507 4.66579 4.67473 4.68227 4.68719 4.69175 4.69282 4.69978 4.70707 4.71209 4.71560 4.73500 4.74571 4.75081 4.75331 4.76852 4.78911 4.79608 4.80522 4.81950 4.83230 4.86736 4.88350 4.88780 4.91375 4.91596 4.92714 4.93401 4.94226 4.95219 4.97675 4.99113 5.01120 5.02365 5.04637 5.05366 5.06647 5.09211 5.09399 5.09677 5.10128 5.11432 5.13371 5.14177 5.15003 5.15907 5.16673 5.18106 5.18735 5.20299 5.20870 5.21942 5.22311 5.23668 5.25201 5.25340 5.26064 5.27555 5.29478 5.31031 5.32998 5.33824 5.34243 5.36036 5.36976 5.37759 5.39376 5.40628 5.41519 5.43418 5.44241 5.46118 5.47007 5.48439 5.50708 5.51934 5.53374 5.54302 5.59099 5.60303 5.62649 5.63487 5.65152 5.66440 5.66779 5.67342 5.69368 5.71254 5.71647 5.74400 5.75008 5.76479 5.78550 5.80400 5.81769 5.84141 5.84263 5.85815 5.87139 5.87982 5.89094 5.90183 5.90821 5.92551 5.93455 5.94054 5.94797 5.98256 5.98336 5.99880 6.06445 6.10666 6.12655 6.15871 6.20485 6.25415 6.31120 6.33980 6.35694 6.38781 6.39524 6.41864 6.45769 6.47922 6.48757 6.50241 6.53020 6.53911 6.54231 6.56347 6.58201 6.58928 6.59999 6.60285 6.62737 6.63167 6.63763 6.63917 6.64931 6.65494 6.68082 6.71330 6.72354 6.74375 6.79097 6.79765 6.84072 6.84985 6.85394 6.85769 6.86523 6.87661 6.89127 6.93475 6.96203 7.01116 7.04949 7.06943 7.12246 7.12918 7.14099 7.16279 7.18292 7.23988 7.24083 7.24790 7.25479 7.27695 7.28593 7.29165 7.30420 7.30810 7.31199 7.32484 7.33432 7.34647 7.36612 7.37149 7.38419 7.39129 7.40491 7.44152 7.44571 7.45462 7.46855 7.48902 7.50456 7.50673 7.52401 7.53582 7.54621 7.57020 7.60150 7.61863 7.64001 7.65960 7.67600 7.68734 7.69821 7.74688 7.83460 7.86779 7.90288 7.91718 7.92310 7.92356 7.94080 7.94342 7.94961 7.95127 7.97067 7.99753 8.01642 8.03631 8.08218 8.09175 8.13077 8.14260 8.15716 8.18337 8.23246 8.27416 8.29144 8.34705 8.34960 8.39620 8.46513 8.53253 8.56199 8.60581 8.77477 8.88106 9.09826 9.12051 9.19963 10.31022 10.33045 10.38284 10.40251 10.43315 10.47772 10.51926 10.55079 10.57019 10.65004 10.66315 10.70405 10.70929 10.72139 10.75291 10.94337 10.98058 11.10178 11.12446 11.15796 11.27914 11.45398 11.47943 11.50871 11.69550 14.35462 14.37928 14.39491 14.39587 14.40369 14.42984 14.44111 14.46064 14.47230 14.47544 14.47638 14.48797 14.49449 14.51030 14.51624 14.51779 14.53035 14.56719 14.67075 14.68927 14.69732 14.80505 14.89087 14.98250 14.99572 15.01793 15.07199 15.08331 15.09855 15.12248 17.87694 18.01038 18.27957 19.29246 19.30138 19.30819 19.34537 19.34990 19.35337 19.36688 19.37505 19.42317 19.44520 19.45460 19.47110 19.62156 19.85015 19.85665 24.23881 24.28751 24.28945 24.33984 24.48669 24.61053 24.88989 25.16208 25.17508 25.22182 25.22682 25.35625 25.57780 25.65232 35.97607 36.12683 36.30418 36.33722 36.39628 50.08773 50.20885 50.25208 50.26369 50.26588 50.48382 66.97412 67.02837 67.03581 190.22633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.676599 -0.482201 -0.472485 -0.466196 -0.694439 -0.478672 -0.473671 -0.777033 -0.647661 -0.685449 -0.636174 -0.999780 -0.955650 -1.067006 -1.062204 0.624159 0.563932 0.106753 -0.374255 -0.201269 1.388939 0.093331 1.505717 1.402432 0.857829 0.934470 -0.250037 -0.102397 -0.179459 0.425191 0.155565 0.369312 0.179583 0.143371 0.148661 0.251372 0.149682 0.148545 0.165359 0.166969 0.215370 0.181460 0.151438 -0.00000 4.8917 1.6794 4.1008 6.6004 -170.8593 -171.9827 -163.0553 10.7549 -9.0648 -2.6591 -2.2269 -3.3503 5.5772 10.7549 -9.0648 -2.6591 43.0467 60.8687 34.4276 69.8500 32.1963 15.5345 -48.1318 7.6629 2.7526 14.2353 -13237.4811 -2854.8907 -1519.7947 324.0312 30.7213 17.4454 30.5476 -42.7120 -23.8490 -2427.2039 -2353.1065 -805.6188 45.5942 18.5449 -40.9450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2023-11-14T00:00:00.000 0 Single Point trifloxysulfuron_Na CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.386031 RMSD=5.188e-09 Dipole=1.7327082,1.8125202,0.6752357 Quadrupole=-2.6876836,-1.0751892,3.7628728,1.2643984,-10.5020673,1.7812254 PG=C01 [X(C14H14F3N5O6S1)] 0 -0.6100511714 -1.9367261116 0.3915866202 0 -4.7169814625 1.3650935607 -0.5727584798 0 -6.0952692663 -0.3074745625 -0.726368325 0 -4.9873146315 0.3456403805 -2.4851706843 0 -3.698655522 -1.0222345547 0.5718164656 0 0.1117630288 -2.7870371397 1.328858268 0 -1.5361202946 -2.5015701274 -0.5725745433 0 -0.6958362143 0.4085488023 -1.5294028021 0 5.7792363737 2.570260769 -1.2024140969 0 4.6926525332 -1.2089326649 1.3295786103 0 0.6294835111 -1.1108694137 -0.420367488 0 -0.5388799024 0.0991407359 2.0489351577 0 1.5390416968 0.7964859205 -1.4246424089 0 3.6528914829 1.686136537 -1.3296601263 0 3.1191023934 -0.2524275993 -0.0533532883 0 -1.4131130859 -0.5792587578 1.3219681194 0 -2.7872957516 -0.3082361352 1.2913783931 0 -3.2413307714 0.7176147588 2.1243674882 0 -3.7624142008 -0.8010763196 -0.8402159659 0 -2.3343333356 1.4221767554 2.9014477891 0 0.398138718 0.0430514514 -1.1415471387 0 -0.9819267841 1.0865773799 2.823610744 0 -4.9015565314 0.1528725797 -1.1518273613 0 2.8292715933 0.7274961392 -0.9085588977 0 4.8905126665 1.6449723422 -0.8254140583 0 4.3603833495 -0.2632113981 0.4503261157 0 5.315460842 0.6807626681 0.0893611582 0 5.3623483413 3.5726130498 -2.147104968 0 3.6886130814 -2.1753551851 1.7099223047 0 1.5564601633 -1.1734372554 0.02373207 0 -4.3000239501 0.9436664658 2.1274017767 0 -2.8357299547 -0.3882130473 -1.2390188545 0 -3.9632058869 -1.7593549754 -1.3144984434 0 -2.6634709212 2.2256843242 3.5491108192 0 -0.2349479161 1.6205559229 3.401113287 0 1.355611386 1.6006904374 -2.0090723199 0 6.3168820216 0.6704343491 0.4904675709 0 6.2406714371 4.1963492978 -2.2990384178 0 4.5378827563 4.1640267781 -1.7451381864 0 5.0519900784 3.1131057976 -3.0870558916 0 2.8189293505 -1.6863765152 2.1515410752 0 3.3759960497 -2.7682224735 0.8487094679 0 4.1777023969 -2.8113842063 2.4437612314