Gaussian 16 GINC-FUENTE ALCAMI Optimization imazosulfuron CONF192 gas EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 106 106 688 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13ClN6O5S)] C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 399.70499999999976 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1649,1.6519,-2.4967;1.4653,1.479,.9559;2.1345,1.3383,2.2254;1.0608,2.7696,.4548;.9315,-1.4026,1.4936;-3.713,2.2429,-.6182;-5.6594,-1.9316,-.0229;3.4463,-.2188,-.0285;3.194,-.0189,-2.2476;.0329,.6196,.9697;-1.281,-1.2923,1.0516;-2.4917,.5143,.2327;-3.4688,-1.613,.5237;2.4175,.676,-.2496;3.8882,-.6034,-1.2792;2.3083,.743,-1.6278;3.992,-.7177,1.1154;4.9505,-1.5142,-1.3812;5.0186,-1.6015,1.02;5.5106,-2.0058,-.2392;-.0226,-.7267,1.1959;-2.4612,-.761,.5834;-3.6432,.9822,-.2385;-4.6132,-1.1306,.0618;-4.773,.1885,-.3484;-2.5449,3.0503,-.5376;-5.5124,-3.2841,.3803;3.5724,-.3851,2.0483;5.2863,-1.798,-2.3675;-.8117,1.0825,.6158;5.4464,-1.9928,1.9306;6.3292,-2.7097,-.294;-1.3137,-2.2799,1.2554;-5.709,.5658,-.7303;-2.8315,4.0203,-.9335;-1.7259,2.6479,-1.1354;-2.205,3.1732,.4916;-4.7631,-3.805,-.2163;-6.4844,-3.7435,.2227;-5.2379,-3.3653,1.4323; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479630/Gau-319197.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479630/" chk=opt-b3lyp-pople.chk #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 imazosulfuron CONF192 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 -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 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.6995 1.4419 1.4424 1.6705 1.7334 1.2066 1.3185 1.4223 1.3203 1.419 1.3814 1.381 1.362 1.3272 1.3225 1.3663 1.0261 1.3872 1.3764 1.0089 1.323 1.3292 1.3209 1.3251 1.3842 1.4031 1.3579 1.0757 1.3636 1.0799 1.4111 1.0796 1.081 1.3851 1.3907 1.079 1.0862 1.0909 1.0908 1.0903 1.0866 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.5584 109.9056 108.1916 102.8647 109.0816 103.7953 118.8834 118.5523 105.8854 132.0762 122.0303 105.1936 122.8966 118.0907 117.9169 130.9833 114.0504 114.7559 116.9499 116.0855 126.7192 128.8098 104.4462 111.7664 119.2646 128.9686 121.2711 126.0146 112.6997 118.8367 117.3096 123.853 118.955 118.1925 122.8521 120.8461 118.4454 120.7074 120.0537 120.2187 119.727 124.1044 120.9687 114.926 118.8175 114.8653 126.3154 118.98 118.8031 122.2166 119.0667 117.74 123.1929 115.2349 122.3689 122.3954 105.6424 112.0917 111.9205 109.1414 108.9929 108.9433 111.7802 105.6143 111.7971 109.4771 108.6189 109.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -58.8859 133.345 170.2965 2.5274 56.6327 -111.1364 14.7513 -167.349 148.907 -33.1933 -101.9742 75.9255 1.3694 -178.437 177.8816 59.1215 -63.6297 -0.2852 179.4722 -60.88 -179.8592 61.1311 179.2064 0.8964 0.2554 -178.0547 -0.6699 179.5313 178.4117 -1.3871 -179.9407 0.3676 1.2493 -178.4424 0.123 179.8972 -178.1962 0.4922 5.1995 -174.4573 172.9886 -6.6682 -171.8495 7.8191 2.5152 -177.8162 -2.6197 176.9262 -176.9527 2.5933 178.7423 -0.7464 -179.0237 0.7758 -179.2672 0.2391 179.9948 0.2515 -0.5423 -179.1564 177.7193 -0.8948 0.6261 -179.6056 -179.1336 0.6348 -0.3708 179.9898 179.2993 -0.34 0.2099 179.9171 -179.547 0.1602 -0.3485 179.9429 179.2827 -0.426 179.4563 -0.2156 -0.3435 179.9846 -179.9411 -0.2693 -0.1946 179.4772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 715 A 688 A 1107 715 2952.9530645060 40 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= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00471 0.01062 0.01346 0.01438 0.01502 0.01655 0.01901 0.01985 0.02094 0.02131 0.02172 0.02219 0.02229 0.02249 0.02289 0.02316 0.02365 0.02404 0.02421 0.02451 0.02474 0.02509 0.02541 0.02584 0.02704 0.02740 0.02762 0.03639 0.04884 0.05748 0.10140 0.10227 0.10763 0.10775 0.11186 0.11242 0.13998 0.14790 0.15416 0.15621 0.15925 0.15990 0.16000 0.16002 0.16002 0.16012 0.16014 0.16022 0.16043 0.16186 0.19136 0.21905 0.22287 0.22385 0.22755 0.23534 0.23804 0.24471 0.24694 0.24903 0.24982 0.24997 0.25007 0.25015 0.25068 0.25655 0.26352 0.27279 0.28583 0.31955 0.32634 0.34682 0.34782 0.34783 0.34942 0.35166 0.35269 0.35522 0.35881 0.36012 0.36053 0.36142 0.36766 0.36840 0.39775 0.41029 0.42383 0.42733 0.42858 0.43885 0.44755 0.45738 0.46154 0.46852 0.47775 0.48913 0.49312 0.49572 0.51253 0.52304 0.53664 0.56149 0.56939 0.58158 0.60287 0.60897 0.61429 0.62477 0.63717 0.91261 0.98371 0.99790 1.02424 -4.65953140e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.26375 2.74704 2.74971 3.20773 3.31013 2.29499 2.52001 2.72890 2.52679 2.71935 2.63557 2.64334 2.59234 2.53556 2.51830 2.61174 1.94719 2.64250 2.62900 1.91037 2.51944 2.53202 2.51729 2.52636 2.63633 2.65702 2.58180 2.03606 2.59514 2.04361 2.67633 2.04394 2.04663 2.62714 2.63690 2.03861 2.05475 2.06154 2.06252 2.06237 2.05591 2.06233 2.11933 1.91295 1.88344 1.78931 1.91716 1.81798 2.06694 2.06512 1.84544 2.30770 2.12980 1.83865 2.13387 2.00906 2.01967 2.28466 1.97900 2.00518 2.03601 2.01676 2.19248 2.25951 1.82607 1.94646 2.07830 2.25840 2.11502 2.20011 1.96765 2.07100 2.03104 2.18109 2.07718 2.05987 2.14611 2.11060 2.06661 2.10596 2.09907 2.09602 2.08807 2.17175 2.11047 2.00096 2.06750 2.00497 2.21067 2.07729 2.07237 2.13352 2.08016 2.04931 2.15371 2.01547 2.13459 2.13312 1.83034 1.94133 1.93310 1.92484 1.92147 1.91164 1.93290 1.83082 1.93332 1.92903 1.90787 1.92916 -1.20592 2.46613 2.80401 0.19288 0.80562 -1.80552 0.24284 -3.02452 2.58800 -0.67936 -1.78940 1.22643 0.00815 -3.13170 3.11516 1.03459 -1.09571 -0.00301 3.13452 -1.06057 3.14116 1.05933 3.06936 0.02803 -0.04823 -3.08956 -0.01992 3.12911 3.10071 -0.03345 3.14060 0.00959 0.02626 -3.10474 0.00230 3.13549 -3.09612 0.01694 0.31773 -2.82613 2.92590 -0.21796 -2.89159 0.25219 0.05630 -3.08310 -0.11443 3.01756 -3.06001 0.07198 3.10901 -0.02173 -3.11917 0.02062 -3.12302 0.00805 -3.13878 0.00712 0.04638 -3.06502 3.08239 -0.02900 0.01791 -3.13127 -3.11474 0.01927 -0.00408 -3.13870 3.12593 -0.00868 0.00324 3.13743 -3.13037 0.00381 -0.01054 3.13843 3.12392 -0.01030 3.13235 -0.00531 -0.00744 3.13808 3.13866 -0.00686 -0.00718 3.13049 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00005 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00017 0.00000 -0.00018 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00004 0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00019 -0.00019 -0.00004 -0.00004 -0.00003 -0.00003 -0.00008 -0.00008 -0.00009 -0.00007 -0.00004 -0.00001 0.00006 0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00020 0.00019 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00010 -0.00009 0.00009 -0.00009 0.00009 -0.00010 0.00024 0.00006 0.00025 0.00008 0.00025 0.00008 0.00002 0.00004 -0.00005 -0.00005 -0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00014 -0.00000 -0.00015 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00004 -0.00023 -0.00024 -0.00003 -0.00003 -0.00010 -0.00010 -0.00009 -0.00008 -0.00004 -0.00002 -0.00005 -0.00003 0.00006 0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00016 0.00017 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 3.26375 2.74703 2.74970 3.20777 3.31011 2.29500 2.52001 2.72888 2.52678 2.71932 2.63558 2.64333 2.59233 2.53558 2.51829 2.61174 1.94720 2.64251 2.62900 1.91037 2.51945 2.53203 2.51729 2.52637 2.63637 2.65701 2.58181 2.03606 2.59515 2.04361 2.67633 2.04394 2.04663 2.62714 2.63690 2.03861 2.05475 2.06155 2.06252 2.06238 2.05591 2.06233 2.11935 1.91294 1.88343 1.78930 1.91716 1.81800 2.06694 2.06512 1.84545 2.30769 2.12980 1.83865 2.13388 2.00912 2.01969 2.28466 1.97899 2.00519 2.03601 2.01676 2.19246 2.25952 1.82606 1.94646 2.07830 2.25840 2.11502 2.20011 1.96766 2.07100 2.03105 2.18109 2.07718 2.05987 2.14611 2.11059 2.06660 2.10597 2.09907 2.09602 2.08808 2.17175 2.11047 2.00096 2.06750 2.00496 2.21068 2.07728 2.07237 2.13353 2.08014 2.04932 2.15371 2.01547 2.13458 2.13312 1.83034 1.94134 1.93310 1.92484 1.92147 1.91163 1.93290 1.83083 1.93332 1.92903 1.90786 1.92916 -1.20582 2.46604 2.80411 0.19278 0.80571 -1.80561 0.24307 -3.02446 2.58825 -0.67928 -1.78914 1.22651 0.00817 -3.13166 3.11511 1.03454 -1.09575 -0.00298 3.13455 -1.06059 3.14113 1.05930 3.06922 0.02802 -0.04837 -3.08957 -0.01994 3.12910 3.10069 -0.03346 3.14062 0.00963 0.02627 -3.10472 0.00234 3.13551 -3.09615 0.01690 0.31750 -2.82637 2.92587 -0.21800 -2.89169 0.25209 0.05621 -3.08319 -0.11448 3.01754 -3.06006 0.07195 3.10907 -0.02170 -3.11920 0.02057 -3.12304 0.00806 -3.13880 0.00711 0.04654 -3.06484 3.08241 -0.02898 0.01790 -3.13127 -3.11473 0.01928 -0.00409 -3.13870 3.12591 -0.00870 0.00325 3.13743 -3.13036 0.00381 -0.01054 3.13844 3.12392 -0.01030 3.13237 -0.00531 -0.00741 3.13810 3.13866 -0.00685 -0.00718 3.13050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001504 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.711177e-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 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7271 1.4537 1.4551 1.6975 1.7516 1.2145 1.3335 1.4441 1.3371 1.439 1.3947 1.3988 1.3718 1.3418 1.3326 1.3821 1.0304 1.3983 1.3912 1.0109 1.3332 1.3399 1.3321 1.3369 1.3951 1.406 1.3662 1.0774 1.3733 1.0814 1.4163 1.0816 1.083 1.3902 1.3954 1.0788 1.0873 1.0909 1.0914 1.0914 1.0879 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.4287 109.6042 107.9131 102.5199 109.8452 104.1624 118.4269 118.3229 105.7359 132.2216 122.0287 105.347 122.2616 115.1107 115.7187 130.9012 113.3883 114.8883 116.6551 115.5521 125.6198 129.4601 104.6264 111.5241 119.0775 129.3967 121.1818 126.0573 112.7382 118.6595 116.3702 124.9672 119.0138 118.0219 122.9628 120.9282 118.4078 120.6627 120.2676 120.0932 119.6378 124.4319 120.9213 114.6467 118.4593 114.8761 126.662 119.0197 118.7382 122.2419 119.1841 117.4171 123.3984 115.4782 122.3029 122.2185 104.8706 111.23 110.7586 110.2855 110.092 109.5291 110.7468 104.8981 110.7709 110.5255 109.3128 110.5329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 -69.0941 141.2989 160.658 11.051 46.1586 -103.4485 13.9135 -173.2925 148.2814 -38.9245 -102.5249 70.2691 0.4667 -179.4334 178.4857 59.2777 -62.7796 -0.1725 179.595 -60.766 179.9751 60.6949 175.8615 1.6058 -2.7632 -177.0189 -1.1412 179.2847 177.6574 -1.9167 179.9432 0.5497 1.5047 -177.8887 0.1319 179.6502 -177.3945 0.9707 18.2049 -161.9255 167.6419 -12.4885 -165.6761 14.4492 3.2258 -176.6489 -6.5564 172.8934 -175.3257 4.1241 178.133 -1.2448 -178.7151 1.1813 -178.9357 0.4613 -179.8391 0.4081 2.6574 -175.6125 176.6082 -1.6617 1.026 -179.4086 -178.4612 1.1042 -0.2339 -179.8341 179.1029 -0.4973 0.1858 179.7612 -179.357 0.2185 -0.6037 179.8189 178.9875 -0.5899 179.4706 -0.3045 -0.4261 179.7988 179.8318 -0.3929 -0.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0478842394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7096,1.5781,2.2094;-1.484,1.3252,-1.2209;-2.2884,1.0794,-2.4065;-1.0428,2.6661,-.868;-.9088,-1.6416,-1.4426;3.6068,2.4052,.2996;5.6149,-1.8081,.5865;-3.3434,-.331,.067;-2.7803,-.1109,2.2508;-.0194,.4754,-1.3402;1.3098,-1.419,-.9912;2.4565,.528,-.3787;3.4603,-1.6257,-.2153;-2.2972,.5881,.1442;-3.609,-.715,1.3856;-1.989,.6577,1.5031;-4.0331,-.8555,-.9965;-4.6408,-1.6374,1.634;-5.0291,-1.7578,-.7508;-5.3446,-2.1513,.5726;.0409,-.9038,-1.2734;2.4585,-.7987,-.5104;3.5673,1.0839,.1235;4.5632,-1.0458,.2689;4.6825,.3298,.4704;2.4402,3.1806,-.0513;5.5099,-3.2304,.3948;-3.7301,-.5214,-1.975;-4.8379,-1.9149,2.6604;.8074,.9769,-.9842;-5.5684,-2.1708,-1.5924;-6.1402,-2.8659,.7436;1.3437,-2.4293,-.9997;5.5786,.7767,.8719;2.6996,4.2055,.2026;1.5666,2.8595,.5177;2.2295,3.1007,-1.1192;4.7024,-3.6437,1.0015;6.4703,-3.6277,.7162;5.3298,-3.4672,-.6553; 0.2959950 0.1036801 0.0949398 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= 697 697 697 697 697 MxSgAt= 40 MxSgA2= 40. 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= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 9.15102139e-01 -1.50049867e+00 4.07273702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 8 8 8 8 8 7 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 -0.010000188 0.007381221 -0.008971612 0.003951264 -0.002412549 -0.003289207 0.006738798 -0.001329674 0.013115358 -0.005242279 0.013901417 -0.003460717 0.012734212 -0.009885037 0.003535174 -0.008175052 0.008908662 -0.004855030 -0.012961501 -0.000675037 -0.003508251 -0.000287743 0.000026286 0.008756864 0.000857159 -0.001069386 -0.014314837 -0.005825678 0.004577414 0.001731174 0.001081719 -0.005538260 0.002181706 0.008661396 0.007037586 0.000768284 0.000883846 -0.011832337 0.003475340 -0.001767744 0.004011704 0.002121923 0.010465483 -0.008856359 -0.003944217 -0.002811812 0.002446697 -0.000480409 -0.000289977 0.000404130 0.009522585 0.000231153 -0.000114029 -0.005844438 0.003961628 -0.003508680 0.002872211 0.004435448 -0.003844349 0.002533100 -0.004980826 0.001006683 -0.000826691 -0.000083463 0.000235701 0.000096689 -0.004810053 -0.006080209 0.000290560 0.001752872 0.007948068 -0.001715246 -0.004699536 0.001822619 -0.001773528 0.009411607 0.008721457 -0.000071179 -0.001169142 -0.012521044 0.003040068 -0.002054277 0.001351176 -0.000028427 -0.000011882 0.000021244 -0.001230360 -0.001311128 0.000527567 -0.001138281 0.000576078 -0.000590124 0.001227472 0.001172838 -0.001012943 0.000000704 0.000955850 -0.001582388 0.000475429 0.000080283 -0.000094364 0.000046362 -0.001393678 0.000875448 -0.000649354 -0.000033020 -0.001828873 -0.000582586 -0.000513358 -0.001209982 0.001475166 0.001492563 0.000874253 -0.001296110 -0.001762802 0.000352279 -0.000581210 0.000740941 0.001554011 0.001295522 0.014314837 0.005000803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2104.73599364762 -2104.73599632906 -0.000002681440 -2104.73599622813 0.000000100934 -2104.73599638555 -0.000000157417 -2104.73599638872 -0.000000003174 -2104.73599638958 -0.000000000865 -2104.73599638992 -0.000000000333 -2104.73599638990 0.000000000014 -2104.73599638948 0.000000000419 -2104.73599639 9 2.098424625685e+03 -1.086660903995e+04 3.705553214500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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) PT71438.400S Mon Sep 9 02:37:21 2024 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 Cl S O O O O O N 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 0.572529 0.359330 -0.069389 -0.100654 -0.254860 -0.177031 -0.158877 0.358988 0.063871 -0.568696 -0.474214 -0.315065 -0.159653 0.629077 -0.105233 -1.203683 -0.278116 -0.336547 -0.136459 -0.293650 0.371672 -0.152688 0.541966 0.423267 -0.635255 -0.252053 -0.231216 0.199885 0.142476 0.472844 0.141844 0.138940 0.354549 0.140120 0.164923 0.174727 0.169791 0.159541 0.163073 0.159920 -0.00000 -101.57351 -89.09777 -19.18670 -19.18660 -19.13943 -19.13736 -19.12131 -14.42994 -14.38232 -14.36839 -14.34100 -14.33515 -14.32754 -10.34008 -10.31919 -10.30545 -10.30343 -10.28619 -10.27062 -10.25248 -10.24299 -10.24031 -10.23655 -10.21172 -10.20857 -10.20514 -10.19412 -9.48830 -8.15741 -7.25317 -7.24313 -7.24241 -6.12059 -6.11954 -6.11898 -1.14968 -1.11509 -1.10968 -1.09098 -1.07139 -1.03658 -1.03302 -0.96142 -0.95541 -0.93747 -0.91611 -0.87929 -0.86230 -0.81873 -0.78746 -0.78134 -0.76019 -0.72841 -0.71797 -0.70120 -0.67532 -0.66179 -0.64414 -0.63524 -0.61697 -0.59540 -0.58890 -0.57357 -0.54967 -0.54058 -0.53311 -0.52582 -0.51865 -0.51319 -0.50932 -0.50702 -0.49741 -0.49391 -0.49267 -0.48450 -0.47882 -0.47228 -0.46000 -0.45556 -0.45290 -0.44317 -0.43680 -0.41654 -0.40542 -0.40192 -0.38933 -0.38628 -0.38380 -0.37746 -0.37153 -0.35977 -0.35509 -0.34815 -0.34630 -0.34287 -0.33985 -0.32865 -0.32035 -0.31174 -0.31093 -0.30765 -0.30184 -0.30017 -0.26835 -0.25800 -0.24632 -0.06336 -0.05396 -0.04469 -0.03608 -0.01069 -0.00455 -0.00202 0.00228 0.01171 0.01271 0.01407 0.01893 0.02281 0.02621 0.03098 0.03517 0.03718 0.04282 0.04341 0.04584 0.04835 0.05544 0.05777 0.05976 0.06168 0.06647 0.06788 0.07302 0.07728 0.07832 0.08219 0.08657 0.08914 0.09150 0.09259 0.10017 0.10228 0.10551 0.10671 0.10810 0.11193 0.11315 0.11747 0.12080 0.12312 0.12927 0.13225 0.13492 0.13748 0.13879 0.14141 0.14512 0.14654 0.14798 0.14854 0.15198 0.15494 0.15849 0.15930 0.16164 0.16429 0.16536 0.17088 0.17812 0.18015 0.18097 0.18658 0.18741 0.19048 0.19087 0.19327 0.19663 0.19932 0.20341 0.20477 0.20914 0.21200 0.21389 0.21807 0.21859 0.21989 0.22423 0.22607 0.22805 0.23258 0.23417 0.23554 0.23989 0.24390 0.24646 0.24711 0.25040 0.25534 0.25742 0.26264 0.26370 0.26692 0.26800 0.26989 0.27187 0.27553 0.27638 0.27894 0.28278 0.28623 0.28936 0.29149 0.29374 0.29688 0.29819 0.29990 0.30216 0.30465 0.31062 0.31545 0.31936 0.32508 0.32892 0.33094 0.33546 0.33559 0.34080 0.34281 0.34703 0.34955 0.35228 0.35299 0.35426 0.35741 0.36224 0.36690 0.36926 0.37146 0.37683 0.38125 0.38290 0.38490 0.39744 0.40002 0.40528 0.40624 0.41109 0.41913 0.42211 0.42785 0.43315 0.43431 0.43659 0.43823 0.44531 0.45438 0.45580 0.45724 0.47289 0.47797 0.48721 0.49715 0.50203 0.50982 0.51225 0.51406 0.51810 0.52519 0.52640 0.53417 0.54063 0.54721 0.55445 0.55997 0.56399 0.56770 0.57034 0.57796 0.58061 0.58684 0.59368 0.59598 0.60227 0.61046 0.61520 0.62312 0.63155 0.63726 0.64399 0.65020 0.66092 0.66289 0.67053 0.67665 0.67917 0.69017 0.69366 0.69626 0.70265 0.71007 0.71630 0.71995 0.72515 0.72836 0.73401 0.73430 0.73815 0.75014 0.75307 0.75789 0.76246 0.77284 0.77518 0.78523 0.79466 0.80203 0.80741 0.81737 0.82339 0.83163 0.83872 0.84702 0.84952 0.85798 0.86147 0.87697 0.88375 0.88994 0.89560 0.89854 0.90249 0.90483 0.91243 0.91659 0.92818 0.93574 0.93767 0.94056 0.94720 0.95080 0.95814 0.96133 0.97069 0.97333 0.97996 0.98538 0.98733 0.98999 1.00058 1.00271 1.00890 1.00915 1.01339 1.02009 1.02392 1.03195 1.04378 1.04921 1.05205 1.05874 1.06838 1.07183 1.07969 1.08464 1.09102 1.09663 1.11404 1.11904 1.13296 1.13549 1.13858 1.14699 1.15398 1.16371 1.17660 1.18182 1.18702 1.19300 1.20892 1.22024 1.22632 1.23341 1.23639 1.24394 1.25588 1.25756 1.26479 1.26792 1.27412 1.28731 1.29349 1.30313 1.30854 1.31534 1.32682 1.33125 1.33881 1.34465 1.35411 1.35960 1.37616 1.39207 1.41256 1.41736 1.42564 1.43489 1.44693 1.45516 1.46893 1.49355 1.50353 1.51867 1.52070 1.52319 1.52597 1.53491 1.54010 1.54598 1.56173 1.57676 1.58526 1.59038 1.60718 1.60839 1.61228 1.62811 1.63132 1.63981 1.64957 1.65835 1.66002 1.66846 1.67028 1.68252 1.68551 1.69319 1.69886 1.70985 1.72279 1.72590 1.72968 1.74518 1.75064 1.77079 1.77830 1.78141 1.79208 1.79566 1.79994 1.81160 1.81502 1.82007 1.83806 1.86431 1.86823 1.88134 1.88798 1.89911 1.90537 1.91211 1.91745 1.92020 1.93437 1.94165 1.94865 1.97891 1.98083 1.98715 1.99391 1.99993 2.00844 2.03746 2.05103 2.05754 2.06881 2.08539 2.08851 2.10239 2.10909 2.11828 2.12065 2.13572 2.14448 2.16563 2.17742 2.18403 2.19030 2.21251 2.22172 2.23118 2.26311 2.28828 2.29028 2.29475 2.32614 2.34983 2.36145 2.38578 2.39190 2.39971 2.42009 2.42557 2.43079 2.43959 2.45581 2.46498 2.47252 2.47554 2.50086 2.50324 2.51061 2.51229 2.51824 2.52413 2.52739 2.53685 2.55240 2.56661 2.56918 2.59486 2.61529 2.65298 2.65352 2.65669 2.66728 2.68789 2.70059 2.70772 2.71118 2.72820 2.73153 2.73601 2.74329 2.74956 2.75434 2.75898 2.76205 2.78623 2.79569 2.80303 2.80852 2.82148 2.82723 2.83129 2.83162 2.83996 2.84073 2.84918 2.85524 2.85832 2.86960 2.87379 2.87748 2.89182 2.90486 2.90991 2.92547 2.94650 2.95175 2.95849 2.96373 2.97090 2.97467 2.99372 3.01268 3.03321 3.03476 3.03699 3.04991 3.05565 3.06347 3.08652 3.11389 3.12301 3.12599 3.14961 3.19145 3.21290 3.21954 3.22923 3.25499 3.29353 3.33988 3.34545 3.35865 3.37649 3.40434 3.40725 3.43070 3.45956 3.46790 3.48302 3.52830 3.54856 3.55561 3.56087 3.58775 3.61168 3.63052 3.67070 3.68075 3.69883 3.75568 3.76977 3.77834 3.80412 3.80542 3.87124 3.88257 3.89099 3.90469 3.91391 3.93808 3.94937 3.95778 3.96136 3.97074 4.01191 4.01743 4.06196 4.06559 4.07608 4.17563 4.28185 4.36576 4.37378 4.41612 4.50964 4.57698 4.68882 4.73585 4.81316 4.95856 4.98667 5.01084 5.06317 5.09391 5.09992 5.11714 5.13195 5.17065 5.19590 5.21402 5.24207 5.26213 5.32134 5.34225 5.35593 5.38814 5.76107 5.82469 5.83486 8.21820 9.84873 17.38418 17.45273 17.58580 23.62765 23.71286 23.72555 23.84392 23.88347 23.88900 23.89896 23.91415 23.91713 23.95657 23.97031 24.08752 24.11094 24.15455 25.95562 26.28237 26.80855 35.50624 35.53249 35.59005 35.67774 35.70071 35.71870 49.88667 49.93024 49.93599 49.96592 50.02319 189.33424 215.85431 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 Cl S O O O O O N 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 0.631905 0.229878 -0.057028 -0.119523 -0.241185 -0.182875 -0.174097 0.380202 0.085205 -0.409004 -0.400187 -0.271023 -0.154399 0.572769 -0.067609 -1.259883 -0.280796 -0.341953 -0.087164 -0.296138 0.242292 -0.158226 0.487622 0.382676 -0.592627 -0.248302 -0.226665 0.203393 0.144731 0.436060 0.144168 0.141925 0.342690 0.142074 0.165634 0.178140 0.169108 0.161822 0.164787 0.161601 -0.00000 6.38476781e-01 -1.53695998e+00 1.88832963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6228 -3.9066 0.4800 4.2574 -142.0231 -161.1562 -180.9273 6.2009 -2.0753 0.6133 19.3457 0.2127 -19.5584 6.2009 -2.0753 0.6133 -57.6026 -20.1103 -12.3763 57.9132 -121.7459 -2.7468 26.0289 -8.4100 13.2511 -2.4530 -10156.5405 -2715.2359 -1783.5387 64.4739 56.0148 -98.5398 3.5692 42.6474 13.4190 -1908.7512 -2098.0934 -752.9407 -29.5153 -10.7713 48.7655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2104.7359964 9.717E-9 4.062E-6 14.5876483,-0.5498254,-14.037823,-4.4611088,-0.9859387,-2.6571216 C01 [X(C14H13Cl1N6O5S1)] -0.6011709 -1.56239 0.0555666 0.000000668 -0.000001192 -0.000003796 0.000004663 0.000007606 0.000008060 0.000000224 -0.000001365 -0.000005509 0.000001425 -0.000004770 -0.000001695 -0.000003394 0.000003061 -0.000000265 0.000008248 0.000008507 0.000000795 0.000001026 -0.000011254 0.000002647 -0.000002335 -0.000005168 -0.000003236 -0.000009394 -0.000003351 -0.000002470 -0.000010837 0.000001464 0.000000419 -0.000001100 0.000002742 0.000008371 0.000004795 0.000003255 0.000003149 0.000001679 -0.000005041 0.000003224 0.000005845 0.000007380 -0.000003697 0.000005971 -0.000001550 0.000006584 0.000004880 -0.000000004 -0.000001803 0.000002164 0.000000631 0.000003704 -0.000001872 0.000000358 -0.000000709 -0.000000036 0.000000406 -0.000001456 -0.000000418 -0.000000220 0.000003577 0.000006234 -0.000007770 -0.000001348 -0.000002420 -0.000000328 -0.000006718 -0.000006543 -0.000003942 0.000001479 -0.000002108 0.000007897 -0.000001991 0.000001478 -0.000001663 -0.000001123 -0.000011365 -0.000007590 -0.000005513 -0.000003010 0.000014537 -0.000002507 -0.000001289 0.000000839 0.000000045 -0.000000235 -0.000001485 0.000001042 0.000000096 -0.000001376 -0.000003290 -0.000000198 0.000000343 0.000000875 -0.000000124 -0.000000558 0.000001203 0.000000627 -0.000000068 -0.000000113 0.000000332 0.000000342 -0.000000462 0.000001130 0.000000299 -0.000001985 0.000002217 0.000000169 -0.000000396 0.000001557 0.000000897 -0.000000861 0.000000839 -0.000001198 0.000001572 -0.000000056 -0.000000657 0.000001885 0.000000634 -0.000000187 0.000002312 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6905,1.2752,-2.4304;1.4863,1.5729,.9915;2.3019,1.5321,2.1941;1.0106,2.8325,.4397;.9855,-1.3369,1.6725;-3.6364,2.2844,-.6353;-5.5411,-1.9691,-.2528;3.3802,-.2176,-.0412;2.802,-.3504,-2.228;.0437,.7172,1.2524;-1.2399,-1.2393,1.2104;-2.437,.5622,.3148;-3.388,-1.6142,.4935;2.3113,.6535,-.2505;3.6493,-.794,-1.2869;1.9953,.5053,-1.6012;4.0874,-.5552,1.0847;4.7024,-1.7189,-1.3987;5.1043,-1.4607,.9728;5.4234,-2.0461,-.2767;.0172,-.6568,1.3994;-2.4057,-.728,.6493;-3.5635,1.0075,-.258;-4.5072,-1.1422,-.0651;-4.6613,.1826,-.4753;-2.4877,3.1321,-.4177;-5.4001,-3.3419,.155;3.7807,-.0815,2.0025;4.9017,-2.1467,-2.3718;-.7968,1.138,.8302;5.6574,-1.7261,1.8636;6.2357,-2.7595,-.3421;-1.2488,-2.2367,1.3749;-5.5699,.5409,-.9334;-2.7735,4.0992,-.8244;-1.609,2.7479,-.9376;-2.2703,3.223,.648;-4.5854,-3.8246,-.3875;-6.3519,-3.8066,-.0935;-5.2096,-3.4095,1.2274; Gaussian 16 GINC-FUENTE ALCAMI Optimization imazosulfuron CONF192 gas EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] 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 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6905,1.2752,-2.4304;1.4863,1.5729,.9915;2.3019,1.5321,2.1941;1.0106,2.8325,.4397;.9855,-1.3369,1.6725;-3.6364,2.2844,-.6353;-5.5411,-1.9691,-.2528;3.3802,-.2176,-.0412;2.802,-.3504,-2.228;.0437,.7172,1.2524;-1.2399,-1.2393,1.2104;-2.437,.5622,.3148;-3.388,-1.6142,.4935;2.3113,.6535,-.2505;3.6493,-.794,-1.2869;1.9953,.5053,-1.6012;4.0874,-.5552,1.0847;4.7024,-1.7189,-1.3987;5.1043,-1.4607,.9728;5.4234,-2.0461,-.2767;.0172,-.6568,1.3994;-2.4057,-.728,.6493;-3.5635,1.0075,-.258;-4.5072,-1.1422,-.0651;-4.6613,.1826,-.4753;-2.4877,3.1321,-.4177;-5.4001,-3.3419,.155;3.7807,-.0815,2.0025;4.9017,-2.1467,-2.3718;-.7968,1.138,.8302;5.6574,-1.7261,1.8636;6.2357,-2.7595,-.3421;-1.2488,-2.2367,1.3749;-5.5699,.5409,-.9334;-2.7735,4.0992,-.8244;-1.609,2.7479,-.9376;-2.2703,3.223,.648;-4.5854,-3.8246,-.3875;-6.3519,-3.8066,-.0935;-5.2096,-3.4095,1.2274; Optimization imazosulfuron CONF192 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7271 1.4537 1.4551 1.6975 1.7516 1.2145 1.3335 1.4441 1.3371 1.439 1.3947 1.3988 1.3718 1.3418 1.3326 1.3821 1.0304 1.3983 1.3912 1.0109 1.3332 1.3399 1.3321 1.3369 1.3951 1.406 1.3662 1.0774 1.3733 1.0814 1.4163 1.0816 1.083 1.3902 1.3954 1.0788 1.0873 1.0909 1.0914 1.0914 1.0879 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.4287 109.6042 107.9131 102.5199 109.8452 104.1624 118.4269 118.3229 105.7359 132.2216 122.0287 105.347 122.2616 115.1107 115.7187 130.9012 113.3883 114.8883 116.6551 115.5521 125.6198 129.4601 104.6264 111.5241 119.0775 129.3967 121.1818 126.0573 112.7382 118.6595 116.3702 124.9672 119.0138 118.0219 122.9628 120.9282 118.4078 120.6627 120.2676 120.0932 119.6378 124.4319 120.9213 114.6467 118.4593 114.8761 126.662 119.0197 118.7382 122.2419 119.1841 117.4171 123.3984 115.4782 122.3029 122.2185 104.8706 111.23 110.7586 110.2855 110.092 109.5291 110.7468 104.8981 110.7709 110.5255 109.3128 110.5329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -69.0941 141.2989 160.658 11.051 46.1586 -103.4485 13.9135 -173.2925 148.2814 -38.9245 -102.5249 70.2691 0.4667 -179.4334 178.4857 59.2777 -62.7796 -0.1725 179.595 -60.766 179.9751 60.6949 175.8615 1.6058 -2.7632 -177.0189 -1.1412 179.2847 177.6574 -1.9167 179.9432 0.5497 1.5047 -177.8887 0.1319 179.6502 -177.3945 0.9707 18.2049 -161.9255 167.6419 -12.4885 -165.6761 14.4492 3.2258 -176.6489 -6.5564 172.8934 -175.3257 4.1241 178.133 -1.2448 -178.7151 1.1813 -178.9357 0.4613 -179.8391 0.4081 2.6574 -175.6125 176.6082 -1.6617 1.026 -179.4086 -178.4612 1.1042 -0.2339 -179.8341 179.1029 -0.4973 0.1858 179.7612 -179.357 0.2185 -0.6037 179.8189 178.9875 -0.5899 179.4706 -0.3045 -0.4261 179.7988 179.8318 -0.3929 -0.4113 179.364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00319 0.00424 0.00439 0.00495 0.00520 0.00761 0.01068 0.01167 0.01223 0.01414 0.01480 0.01490 0.01618 0.01743 0.01886 0.01903 0.02136 0.02156 0.02277 0.02290 0.02641 0.02789 0.03098 0.03497 0.04306 0.04623 0.04743 0.04825 0.05412 0.07031 0.08347 0.08484 0.08501 0.08623 0.09903 0.10599 0.10654 0.11241 0.11384 0.11634 0.12009 0.12139 0.12582 0.12665 0.12850 0.14849 0.15318 0.17009 0.17706 0.18216 0.18411 0.18543 0.18629 0.18632 0.18907 0.19174 0.19490 0.20235 0.20397 0.21027 0.21755 0.22140 0.23047 0.23605 0.23615 0.23752 0.25078 0.25304 0.26957 0.28310 0.28895 0.31333 0.31385 0.32057 0.33101 0.33470 0.33596 0.33713 0.34386 0.34456 0.35282 0.35429 0.35501 0.35989 0.36074 0.36203 0.36419 0.36863 0.36885 0.37171 0.37511 0.38327 0.39129 0.40295 0.41199 0.42803 0.42905 0.44692 0.45752 0.46710 0.49164 0.49439 0.50881 0.51375 0.51894 0.54848 0.55132 0.58435 0.60246 0.61048 0.61422 0.82997 0.92849 Angle between quadratic step and forces= 72.68 degrees. 1 2 0.00038009 0.00000010 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.26375 2.74704 2.74971 3.20773 3.31013 2.29499 2.52001 2.72890 2.52679 2.71935 2.63557 2.64334 2.59234 2.53556 2.51830 2.61174 1.94719 2.64250 2.62900 1.91037 2.51944 2.53202 2.51729 2.52636 2.63633 2.65702 2.58180 2.03606 2.59514 2.04361 2.67633 2.04394 2.04663 2.62714 2.63690 2.03861 2.05475 2.06154 2.06252 2.06237 2.05591 2.06233 2.11933 1.91295 1.88344 1.78931 1.91716 1.81798 2.06694 2.06512 1.84544 2.30770 2.12980 1.83865 2.13387 2.00906 2.01967 2.28466 1.97900 2.00518 2.03601 2.01676 2.19248 2.25951 1.82607 1.94646 2.07830 2.25840 2.11502 2.20011 1.96765 2.07100 2.03104 2.18109 2.07718 2.05987 2.14611 2.11060 2.06661 2.10596 2.09907 2.09602 2.08807 2.17175 2.11047 2.00096 2.06750 2.00497 2.21067 2.07729 2.07237 2.13352 2.08016 2.04931 2.15371 2.01547 2.13459 2.13312 1.83034 1.94133 1.93310 1.92484 1.92147 1.91164 1.93290 1.83082 1.93332 1.92903 1.90787 1.92916 -1.20592 2.46613 2.80401 0.19288 0.80562 -1.80552 0.24284 -3.02452 2.58800 -0.67936 -1.78940 1.22643 0.00815 -3.13170 3.11516 1.03459 -1.09571 -0.00301 3.13452 -1.06057 3.14116 1.05933 3.06936 0.02803 -0.04823 -3.08956 -0.01992 3.12911 3.10071 -0.03345 3.14060 0.00959 0.02626 -3.10474 0.00230 3.13549 -3.09612 0.01694 0.31773 -2.82613 2.92590 -0.21796 -2.89159 0.25219 0.05630 -3.08310 -0.11443 3.01756 -3.06001 0.07198 3.10901 -0.02173 -3.11917 0.02062 -3.12302 0.00805 -3.13878 0.00712 0.04638 -3.06502 3.08239 -0.02900 0.01791 -3.13127 -3.11474 0.01927 -0.00408 -3.13870 3.12593 -0.00868 0.00324 3.13743 -3.13037 0.00381 -0.01054 3.13843 3.12392 -0.01030 3.13235 -0.00531 -0.00744 3.13808 3.13866 -0.00686 -0.00718 3.13049 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00000 0.00001 -0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00013 -0.00010 0.00011 -0.00012 0.00013 -0.00010 0.00051 -0.00010 0.00053 -0.00009 0.00052 -0.00009 0.00010 0.00012 -0.00005 -0.00005 -0.00005 0.00005 0.00004 -0.00006 -0.00006 -0.00007 -0.00045 0.00004 -0.00055 -0.00006 -0.00005 -0.00006 0.00004 0.00003 0.00009 0.00011 -0.00002 -0.00000 0.00004 0.00005 -0.00003 -0.00001 -0.00027 -0.00030 -0.00003 -0.00006 0.00010 0.00013 -0.00021 -0.00018 -0.00029 -0.00024 0.00002 0.00007 0.00006 0.00001 -0.00000 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00052 0.00050 0.00000 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00000 0.00001 -0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00013 -0.00010 0.00011 -0.00012 0.00013 -0.00010 0.00051 -0.00010 0.00053 -0.00009 0.00052 -0.00009 0.00010 0.00012 -0.00005 -0.00005 -0.00005 0.00005 0.00004 -0.00006 -0.00006 -0.00007 -0.00045 0.00004 -0.00055 -0.00006 -0.00005 -0.00006 0.00004 0.00003 0.00009 0.00011 -0.00002 -0.00000 0.00004 0.00005 -0.00003 -0.00001 -0.00027 -0.00030 -0.00003 -0.00006 0.00010 0.00013 -0.00021 -0.00018 -0.00029 -0.00024 0.00002 0.00007 0.00006 0.00001 -0.00000 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00052 0.00050 0.00000 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 3.26376 2.74703 2.74970 3.20778 3.31014 2.29498 2.52002 2.72885 2.52680 2.71930 2.63559 2.64332 2.59235 2.53558 2.51829 2.61174 1.94719 2.64251 2.62901 1.91038 2.51945 2.53203 2.51729 2.52637 2.63635 2.65701 2.58180 2.03606 2.59515 2.04361 2.67633 2.04394 2.04663 2.62713 2.63690 2.03861 2.05475 2.06155 2.06252 2.06238 2.05591 2.06233 2.11936 1.91293 1.88343 1.78930 1.91714 1.81802 2.06694 2.06512 1.84545 2.30770 2.12980 1.83865 2.13390 2.00911 2.01969 2.28464 1.97898 2.00517 2.03601 2.01676 2.19243 2.25952 1.82606 1.94646 2.07830 2.25839 2.11500 2.20013 1.96766 2.07100 2.03104 2.18110 2.07718 2.05987 2.14611 2.11060 2.06661 2.10596 2.09907 2.09602 2.08808 2.17176 2.11047 2.00095 2.06750 2.00497 2.21067 2.07728 2.07237 2.13353 2.08014 2.04932 2.15372 2.01547 2.13459 2.13312 1.83035 1.94135 1.93312 1.92483 1.92146 1.91162 1.93291 1.83084 1.93333 1.92902 1.90785 1.92915 -1.20579 2.46603 2.80412 0.19276 0.80575 -1.80562 0.24335 -3.02463 2.58853 -0.67945 -1.78887 1.22634 0.00825 -3.13159 3.11511 1.03454 -1.09576 -0.00296 3.13457 -1.06063 3.14110 1.05926 3.06891 0.02806 -0.04878 -3.08962 -0.01997 3.12905 3.10075 -0.03343 3.14069 0.00971 0.02624 -3.10475 0.00234 3.13554 -3.09615 0.01693 0.31747 -2.82643 2.92587 -0.21802 -2.89150 0.25231 0.05609 -3.08328 -0.11472 3.01732 -3.05999 0.07205 3.10907 -0.02172 -3.11917 0.02060 -3.12306 0.00806 -3.13880 0.00711 0.04690 -3.06451 3.08240 -0.02902 0.01790 -3.13127 -3.11477 0.01925 -0.00408 -3.13869 3.12592 -0.00869 0.00324 3.13743 -3.13038 0.00381 -0.01053 3.13843 3.12393 -0.01030 3.13235 -0.00532 -0.00742 3.13809 3.13867 -0.00684 -0.00718 3.13050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001446 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.281556e-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 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7271 1.4537 1.4551 1.6975 1.7516 1.2145 1.3335 1.4441 1.3371 1.439 1.3947 1.3988 1.3718 1.3418 1.3326 1.3821 1.0304 1.3983 1.3912 1.0109 1.3332 1.3399 1.3321 1.3369 1.3951 1.406 1.3662 1.0774 1.3733 1.0814 1.4163 1.0816 1.083 1.3902 1.3954 1.0788 1.0873 1.0909 1.0914 1.0914 1.0879 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.4287 109.6042 107.9131 102.5199 109.8452 104.1624 118.4269 118.3229 105.7359 132.2216 122.0287 105.347 122.2616 115.1107 115.7187 130.9012 113.3883 114.8883 116.6551 115.5521 125.6198 129.4601 104.6264 111.5241 119.0775 129.3967 121.1818 126.0573 112.7382 118.6595 116.3702 124.9672 119.0138 118.0219 122.9628 120.9282 118.4078 120.6627 120.2676 120.0932 119.6378 124.4319 120.9213 114.6467 118.4593 114.8761 126.662 119.0197 118.7382 122.2419 119.1841 117.4171 123.3984 115.4782 122.3029 122.2185 104.8706 111.23 110.7586 110.2855 110.092 109.5291 110.7468 104.8981 110.7709 110.5255 109.3128 110.5329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 -69.0941 141.2989 160.658 11.051 46.1586 -103.4485 13.9135 -173.2925 148.2814 -38.9245 -102.5249 70.2691 0.4667 -179.4334 178.4857 59.2777 -62.7796 -0.1725 179.595 -60.766 179.9751 60.6949 175.8615 1.6058 -2.7632 -177.0189 -1.1412 179.2847 177.6574 -1.9167 179.9432 0.5497 1.5047 -177.8887 0.1319 179.6502 -177.3945 0.9707 18.2049 -161.9255 167.6419 -12.4885 -165.6761 14.4492 3.2258 -176.6489 -6.5564 172.8934 -175.3257 4.1241 178.133 -1.2448 -178.7151 1.1813 -178.9357 0.4613 -179.8391 0.4081 2.6574 -175.6125 176.6082 -1.6617 1.026 -179.4086 -178.4612 1.1042 -0.2339 -179.8341 179.1029 -0.4973 0.1858 179.7612 -179.357 0.2185 -0.6037 179.8189 178.9875 -0.5899 179.4706 -0.3045 -0.4261 179.7988 179.8318 -0.3929 -0.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 715 A 688 A 688 1107 715 106 106 2957.9442022639 40 40 40 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 -0.0489988927 0.000000 3.525743 0.000000 4.903895 1.453671 0.000000 3.280978 1.455083 2.536992 0.000000 4.872768 3.030136 3.199417 4.347908 0.000000 4.791926 5.421659 6.620756 4.801035 6.308901 0.000000 7.355283 7.967315 8.930732 8.152214 6.833975 4.676181 0.000000 3.895019 2.803397 3.036536 3.892198 3.150263 7.472977 9.094086 0.000000 2.672471 3.974316 4.832065 4.522906 4.414378 7.136656 8.725208 2.265865 0.000000 3.780502 1.697459 2.578828 2.463634 2.298506 4.422928 6.377425 3.698569 4.567393 0.000000 4.827496 3.922840 4.603548 4.715716 2.274992 4.643984 4.601505 4.894481 5.380528 2.340385 0.000000 4.222029 4.107572 5.189436 4.129872 4.142956 2.303733 4.045297 5.880056 5.894573 2.656543 2.341094 0.000000 5.790690 5.845062 6.720610 6.254864 4.538186 4.066329 2.306186 6.931504 6.878993 4.217603 2.295445 2.381772 0.000000 2.786673 1.751647 2.597651 2.629841 3.068779 6.179231 8.278800 1.394684 2.271421 2.721143 4.281144 4.782747 6.178893 0.000000 3.787318 3.933457 4.398177 4.805808 4.018537 7.936160 9.322758 1.398795 1.341759 4.661795 5.508126 6.438028 7.305265 2.227093 0.000000 1.727104 2.849682 3.943649 3.248176 3.889807 5.984504 8.046042 2.207726 1.332627 3.463601 4.627711 4.829074 6.153113 1.395088 2.126661 0.000000 5.219729 3.362059 2.962383 4.621648 3.252393 8.407078 9.823233 1.371808 3.559281 4.242501 5.372511 6.664069 7.573193 2.529504 2.423595 3.565916 0.000000 5.111216 5.185797 5.407406 6.142052 4.836663 9.281415 10.310420 2.417690 2.484352 5.887831 6.507572 7.688353 8.309425 3.558706 1.406036 3.509481 2.810703 0.000000 6.208770 4.721592 4.278120 5.956067 4.179627 9.644271 10.727784 2.355036 4.096166 5.516484 6.352527 7.835640 8.507263 3.710443 2.769106 4.489606 1.366231 2.419162 0.000000 6.170128 5.496075 5.352828 6.617226 4.898703 10.048015 10.964830 2.752085 3.681710 6.238257 6.874776 8.303019 8.855618 4.119985 2.394977 4.473940 2.421019 1.373291 1.416255 0.000000 4.341996 2.701117 3.262282 3.752656 1.214456 5.112645 5.945296 3.684835 4.583348 1.382074 1.398349 2.947121 3.651443 3.114777 4.519670 3.777160 4.083607 5.559560 5.167897 5.828129 0.000000 4.804601 4.534244 5.445769 4.938846 3.594224 3.498513 3.490618 5.849332 5.961744 2.907260 1.391208 1.333232 1.332092 4.996898 6.357445 5.094652 6.510024 7.463374 7.552654 7.993186 2.537393 0.000000 4.784108 5.232748 6.378961 4.973903 5.469643 1.333534 3.573600 7.054310 6.800366 3.921413 3.550147 1.339887 2.732866 5.885504 7.505276 5.740851 7.923495 8.778382 9.096072 9.491601 4.282311 2.274997 0.000000 6.201142 6.664092 7.656346 6.818977 5.764307 3.581245 1.337121 7.941445 7.663506 5.089577 3.508796 2.708265 1.336894 7.053437 8.254837 6.881613 8.691009 9.323475 9.672627 9.973915 4.780227 2.257883 2.355589 0.000000 5.801545 6.471268 7.578445 6.326849 6.229664 2.343882 2.335225 8.063159 7.684871 5.040593 4.070563 2.390721 2.405855 6.992119 8.407069 6.758895 8.917282 9.599336 10.008240 10.329989 5.109533 2.679834 1.390223 1.395389 0.000000 4.195237 4.495529 5.685237 3.614264 6.033653 1.444070 5.947491 6.767189 6.586845 3.876720 4.828810 2.672785 4.916132 5.403903 7.337125 5.329030 7.686761 8.728857 8.981483 9.456261 4.892046 4.005755 2.386855 4.740524 3.664355 0.000000 8.068311 8.501652 9.339983 8.905109 6.862916 5.949037 1.439016 9.321726 9.050029 6.878668 4.779380 4.903793 2.673598 8.694505 9.511217 8.519292 9.931937 10.349347 10.702861 10.909402 6.173020 4.005385 4.739268 2.384206 3.655847 7.122024 0.000000 5.571419 3.003922 2.197091 4.313603 3.081931 8.220033 9.774768 2.087036 4.350595 3.894363 5.212946 6.474840 7.484508 2.788432 3.368332 4.064324 1.077436 3.885801 2.171340 3.428333 3.854727 6.365670 7.761049 8.607555 8.802115 7.448362 9.916272 0.000000 5.426560 6.067286 6.414032 6.916496 5.687524 9.774928 10.657089 3.386475 2.766987 6.703479 7.167605 8.271179 8.787090 4.364807 2.138961 4.009266 3.891437 1.081433 3.420172 2.161369 6.348216 8.033572 9.277777 9.739428 10.023640 9.289155 10.674288 4.965517 0.000000 3.586344 2.329725 3.408434 2.507999 3.164121 3.394855 5.773679 4.477074 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0.2959950 0.1036801 0.0949398 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= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.73599638955 -2104.73599638963 -0.000000000088 -2104.73599639 2 2.098424625414e+03 -1.086660904135e+04 3.705553216178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12439 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.37% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 3.27D+02 7.29D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 8.40D+01 1.78D+00. 120 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 7.59D-01 7.45D-02. 120 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 4.31D-03 5.39D-03. 120 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 1.73D-05 4.37D-04. 116 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 3.46D-08 1.42D-05. 66 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 4.82D-11 5.90D-07. 5 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 6.48D-14 2.92D-08. 2 vectors produced by pass 8 Test12= 6.17D-14 1.00D-09 XBig12= 9.85D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 789 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.552 38.435 258.649 25.015 3.810 206.095 443.740 83.833 417.571 55.727 13.355 358.730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50309.300S Mon Sep 9 04:25:13 2024 -101.57351 -89.09777 -19.18670 -19.18660 -19.13943 -19.13736 -19.12131 -14.42994 -14.38232 -14.36839 -14.34100 -14.33515 -14.32754 -10.34008 -10.31919 -10.30545 -10.30343 -10.28619 -10.27062 -10.25248 -10.24299 -10.24031 -10.23655 -10.21172 -10.20857 -10.20514 -10.19412 -9.48830 -8.15741 -7.25317 -7.24313 -7.24241 -6.12059 -6.11954 -6.11898 -1.14968 -1.11509 -1.10968 -1.09098 -1.07139 -1.03658 -1.03302 -0.96142 -0.95541 -0.93747 -0.91611 -0.87929 -0.86230 -0.81873 -0.78746 -0.78134 -0.76019 -0.72841 -0.71797 -0.70120 -0.67532 -0.66179 -0.64414 -0.63524 -0.61697 -0.59540 -0.58890 -0.57357 -0.54967 -0.54058 -0.53311 -0.52582 -0.51865 -0.51319 -0.50932 -0.50702 -0.49741 -0.49391 -0.49267 -0.48450 -0.47882 -0.47228 -0.46000 -0.45556 -0.45290 -0.44317 -0.43680 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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 Cl S O O O O O N 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 0.631905 0.229878 -0.057028 -0.119523 -0.241185 -0.182875 -0.174097 0.380202 0.085205 -0.409004 -0.400187 -0.271023 -0.154399 0.572770 -0.067609 -1.259882 -0.280796 -0.341953 -0.087164 -0.296138 0.242292 -0.158226 0.487622 0.382676 -0.592627 -0.248302 -0.226665 0.203393 0.144731 0.436060 0.144168 0.141925 0.342690 0.142074 0.165634 0.178140 0.169108 0.161822 0.164787 0.161601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C 0.631905 0.229878 -0.057028 -0.119523 -0.241185 -0.182875 -0.174097 0.380202 0.085205 0.027056 -0.057497 -0.271023 -0.154399 0.572770 -0.067609 -1.259882 -0.077402 -0.197221 0.057004 -0.154213 0.242292 -0.158226 0.487622 0.382676 -0.450552 0.264580 0.261546 0.00000 6.38476899e-01 -1.53696000e+00 1.88833066e-01 3.29552245e+02 3.84348160e+01 2.58649470e+02 2.50154840e+01 3.80966365e+00 2.06095321e+02 -3.3390 -2.3359 -0.0019 -0.0015 0.0003 2.2627 10.0262 17.2063 28.9282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0168 17.2041 28.9247 45.6539 60.6679 76.1070 87.9792 99.6984 123.7225 128.4109 150.5369 154.1377 169.6184 177.9274 202.1505 211.3726 213.1585 223.3999 233.3003 250.8145 262.3166 266.9508 298.7063 330.8943 340.2734 346.6736 363.2675 380.1992 406.7993 428.7827 437.7095 496.5987 519.6211 562.1138 574.5500 580.8398 612.1138 626.8149 630.9356 640.9341 663.7438 677.1832 690.6867 696.3600 706.2777 735.0859 751.0686 756.6632 769.5416 780.2993 795.1047 828.9874 850.2278 862.2086 877.7035 933.7573 936.8544 965.0703 992.1488 996.9630 1009.0035 1026.8743 1029.7162 1057.7386 1076.1401 1115.8418 1118.3431 1156.8933 1158.1195 1172.0555 1185.6213 1188.6502 1217.9967 1221.3924 1245.2963 1272.0741 1288.6192 1318.6784 1325.1510 1338.2684 1357.3112 1366.9586 1373.3452 1406.5211 1444.4658 1449.5917 1479.9111 1480.9635 1485.8963 1486.4486 1495.0712 1497.1482 1509.4339 1528.5668 1531.2614 1535.9466 1569.9597 1604.2734 1639.8533 1676.1389 1769.1834 3042.8750 3046.0924 3116.2776 3123.5259 3151.3805 3158.4387 3186.8864 3208.7101 3217.1526 3241.3265 3253.7925 3263.7255 3615.2346 9.3769 7.8802 6.3333 7.3744 7.3128 3.0072 6.0293 8.6670 4.8440 4.3922 8.5819 7.8684 4.8863 1.2967 4.9555 2.2057 4.9059 4.5744 7.3197 4.6575 1.9708 14.6309 7.1316 5.3034 9.3501 7.2147 7.2907 7.4524 13.1795 9.4065 3.2682 9.9647 6.9867 8.9262 3.8611 10.7909 2.4066 1.7198 5.7365 7.4223 7.5725 8.9769 3.4534 4.7152 8.3482 1.9107 2.6699 5.3171 1.7645 4.7557 2.8355 2.3012 6.1914 1.4094 3.4270 8.0141 6.6081 1.3291 1.2809 6.6002 9.4140 4.6279 3.9071 4.3236 2.0953 5.6426 3.8028 1.4503 1.2722 1.2674 1.3281 1.6281 1.6730 2.3597 3.0112 6.3444 2.3790 10.8682 8.2244 6.5526 3.6817 2.5024 2.4154 2.4894 1.9614 9.0638 1.7691 2.0414 1.4233 1.0445 1.0456 1.0602 1.2392 2.6061 3.9452 2.2207 5.2749 9.1044 6.7613 6.0606 7.6245 1.0299 1.0307 1.1073 1.1075 1.1061 1.1057 1.0889 1.0921 1.0958 1.0941 1.0806 1.0958 1.0770 0.0006 0.0014 0.0031 0.0091 0.0159 0.0103 0.0275 0.0508 0.0437 0.0427 0.1146 0.1101 0.0828 0.0242 0.1193 0.0581 0.1313 0.1345 0.2347 0.1726 0.0799 0.6143 0.3749 0.3421 0.6379 0.5109 0.5669 0.6347 1.2850 1.0189 0.3689 1.4479 1.1115 1.6617 0.7510 2.1450 0.5313 0.3981 1.3455 1.7965 1.9656 2.4254 0.9707 1.3472 2.4535 0.6083 0.8874 1.7936 0.6156 1.7060 1.0562 0.9317 2.6370 0.6173 1.5555 4.1169 3.4172 0.7293 0.7429 3.8651 5.6469 2.8752 2.4409 2.8500 1.4297 4.1394 2.8022 1.1437 1.0053 1.0258 1.0999 1.3553 1.4623 2.0740 2.7513 6.0488 2.3276 11.1349 8.5091 6.9143 3.9963 2.7550 2.6841 2.9016 2.4112 11.2215 2.2828 2.6380 1.8515 1.3597 1.3770 1.4001 1.6635 3.5877 5.4503 3.0867 7.6603 13.8057 10.7125 10.0319 14.0607 5.6182 5.6348 6.3355 6.3663 6.4719 6.4988 6.5161 6.6251 6.6822 6.7728 6.7407 6.8773 8.2935 0.5251 0.9131 0.4871 0.2350 0.8027 5.5258 2.3737 1.6416 0.3449 0.4552 1.3683 2.5484 0.2598 0.2438 7.7125 2.8102 4.3695 6.1322 8.7752 1.4613 1.7638 2.6679 0.2861 4.3588 1.2116 8.0473 1.8270 2.0219 11.4839 1.0420 10.1440 119.5302 17.9187 71.0980 5.0866 50.4239 113.3355 31.7898 5.7990 3.2231 35.3318 4.1792 1.1763 20.5855 0.8934 56.8707 15.7548 59.2380 59.7614 25.9173 9.9627 63.9549 3.2513 2.4818 84.2621 3.7976 18.1706 0.5224 0.2486 49.8650 8.1851 38.9631 32.0912 36.3875 9.9714 131.0916 127.2783 16.1329 2.3508 0.4528 17.1780 113.3563 39.4458 199.3414 488.6522 31.6300 15.0109 154.1537 28.4783 323.0165 133.7578 69.4026 113.9230 486.3134 78.6135 97.3064 206.7326 56.2310 133.4321 10.2898 12.9454 13.8821 53.4844 103.1665 64.0324 259.4328 7.4831 459.2018 833.6544 16.9436 507.2303 38.2687 19.6417 19.0949 9.8206 19.6311 20.6542 4.3085 2.0497 0.9495 0.2582 869.8612 13.6991 68.6593 0.23 -0.21 -0.07 -0.02 0.02 -0.02 -0.06 0.06 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.08 -0.07 0.04 -0.03 -0.11 0.04 0.19 0.01 0.01 0.01 0.18 -0.14 -0.02 -0.02 0.03 -0.10 -0.02 0.03 -0.06 -0.04 0.04 -0.05 -0.07 0.03 0.06 0.04 -0.02 -0.01 0.10 -0.06 0.01 0.15 -0.12 -0.03 -0.09 0.10 0.03 0.09 -0.04 0.03 -0.10 0.11 0.05 -0.01 0.04 0.05 -0.02 0.02 -0.08 -0.04 0.03 -0.02 -0.06 0.04 -0.00 -0.09 0.04 0.11 -0.09 0.04 0.08 -0.04 0.05 -0.13 -0.11 0.03 0.22 -0.15 0.15 0.03 0.15 -0.10 0.02 -0.02 0.02 -0.10 -0.17 0.18 0.06 -0.02 0.06 0.06 -0.02 0.03 -0.04 -0.11 0.04 0.12 -0.04 0.05 -0.14 -0.08 0.07 -0.17 0.03 0.02 -0.14 -0.15 0.06 0.19 -0.14 0.03 0.29 -0.06 0.01 0.22 -0.04 0.18 -0.01 -0.02 0.05 -0.02 -0.06 0.07 0.01 -0.00 0.05 -0.01 -0.04 0.06 -0.14 -0.03 -0.05 0.08 -0.13 -0.09 0.08 0.09 -0.04 0.02 0.08 0.04 0.02 -0.02 0.05 -0.09 -0.04 0.03 -0.12 -0.03 -0.01 -0.03 -0.08 -0.03 -0.03 0.03 0.04 0.00 0.12 -0.03 0.03 0.03 0.08 0.00 0.13 -0.10 0.03 0.19 -0.10 0.04 0.19 -0.17 0.05 0.22 -0.17 0.05 -0.03 0.05 -0.12 -0.05 -0.00 -0.06 -0.05 -0.04 0.04 -0.09 -0.06 0.04 -0.08 -0.07 0.08 0.00 -0.01 0.04 -0.15 -0.09 0.04 0.10 -0.09 0.02 0.21 -0.10 0.05 -0.02 0.03 -0.06 0.22 -0.22 0.05 0.28 -0.22 0.07 -0.06 0.03 -0.14 -0.09 -0.10 0.14 0.01 -0.03 0.08 -0.03 -0.01 -0.01 0.05 0.01 0.03 -0.19 -0.08 -0.01 -0.17 -0.11 0.08 -0.10 -0.06 0.02 0.08 0.02 -0.09 0.00 -0.05 -0.07 -0.01 -0.10 -0.05 -0.01 -0.03 -0.11 0.04 -0.04 -0.09 -0.12 -0.03 0.24 0.03 0.03 -0.03 0.00 0.01 0.01 0.03 0.08 -0.00 0.01 -0.03 -0.06 0.03 -0.01 -0.07 -0.04 -0.02 0.07 0.03 0.01 -0.05 0.03 -0.02 -0.03 0.00 0.07 0.03 0.05 0.02 -0.04 -0.03 -0.01 0.04 -0.02 0.11 0.08 -0.06 0.03 0.09 -0.06 0.10 0.11 0.03 -0.03 -0.07 0.01 -0.01 -0.01 -0.07 -0.01 0.14 0.00 0.01 0.01 -0.05 -0.00 0.12 -0.13 -0.04 0.25 0.09 0.04 -0.17 -0.03 -0.06 0.03 -0.02 0.16 0.10 -0.01 -0.03 -0.02 -0.08 0.02 0.11 -0.08 0.13 0.15 0.06 -0.01 -0.10 -0.08 0.00 0.17 -0.17 -0.05 0.33 -0.14 -0.11 0.19 -0.08 0.04 0.23 0.10 -0.05 -0.22 0.10 0.05 -0.19 0.12 0.13 -0.19 0.05 0.01 -0.10 -0.03 0.04 -0.06 0.01 -0.02 -0.08 -0.03 0.06 -0.12 -0.09 0.03 0.21 0.03 -0.01 0.03 0.02 -0.02 -0.11 -0.03 0.05 -0.04 0.13 -0.08 -0.06 -0.03 0.01 0.06 -0.10 -0.01 0.24 -0.05 -0.01 0.14 -0.05 -0.01 0.09 -0.07 0.10 -0.05 0.10 -0.06 -0.05 0.03 0.01 -0.07 -0.08 0.10 -0.02 0.17 -0.15 -0.04 -0.01 0.02 -0.02 0.13 -0.11 -0.02 -0.07 0.01 0.17 -0.06 -0.01 0.15 -0.00 -0.01 0.04 -0.00 -0.02 -0.01 0.02 -0.02 -0.04 0.01 -0.00 0.10 0.01 -0.02 -0.12 -0.18 0.20 -0.02 0.27 -0.24 -0.05 -0.04 0.02 0.06 -0.05 0.05 -0.01 0.19 -0.18 -0.02 -0.12 -0.01 0.27 0.06 -0.02 -0.12 0.03 -0.00 0.09 0.04 0.00 0.16 -0.06 0.00 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Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 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oldchk=opt-b3lyp-pople.chk #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 imazosulfuron CONF192 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2957.9442022639 40 40 40 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 -0.0489988927 0.000000 3.525743 0.000000 4.903895 1.453671 0.000000 3.280978 1.455083 2.536992 0.000000 4.872768 3.030136 3.199417 4.347908 0.000000 4.791926 5.421659 6.620756 4.801035 6.308901 0.000000 7.355283 7.967315 8.930732 8.152214 6.833975 4.676181 0.000000 3.895019 2.803397 3.036536 3.892198 3.150263 7.472977 9.094086 0.000000 2.672471 3.974316 4.832065 4.522906 4.414378 7.136656 8.725208 2.265865 0.000000 3.780502 1.697459 2.578828 2.463634 2.298506 4.422928 6.377425 3.698569 4.567393 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0.2959950 0.1036801 0.0949398 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= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.73599638940 -2104.73599638981 -0.000000000411 -2104.73599639 2 2.098424625516e+03 -1.086660904245e+04 3.705553217170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.34281 0.34703 0.34955 0.35228 0.35299 0.35426 0.35741 0.36224 0.36690 0.36926 0.37146 0.37683 0.38125 0.38290 0.38490 0.39744 0.40002 0.40528 0.40624 0.41109 0.41913 0.42211 0.42785 0.43315 0.43431 0.43659 0.43823 0.44531 0.45438 0.45580 0.45724 0.47289 0.47797 0.48721 0.49715 0.50203 0.50982 0.51225 0.51406 0.51810 0.52519 0.52640 0.53417 0.54063 0.54721 0.55445 0.55997 0.56399 0.56770 0.57034 0.57796 0.58061 0.58684 0.59368 0.59598 0.60227 0.61046 0.61520 0.62312 0.63155 0.63726 0.64399 0.65020 0.66092 0.66289 0.67053 0.67665 0.67917 0.69017 0.69366 0.69626 0.70265 0.71007 0.71630 0.71995 0.72515 0.72836 0.73401 0.73430 0.73815 0.75014 0.75307 0.75789 0.76246 0.77284 0.77518 0.78523 0.79466 0.80203 0.80741 0.81737 0.82339 0.83163 0.83872 0.84702 0.84952 0.85798 0.86147 0.87697 0.88375 0.88994 0.89561 0.89854 0.90249 0.90483 0.91243 0.91659 0.92818 0.93574 0.93767 0.94056 0.94720 0.95080 0.95814 0.96133 0.97069 0.97333 0.97996 0.98538 0.98733 0.98999 1.00058 1.00271 1.00890 1.00915 1.01339 1.02009 1.02392 1.03195 1.04378 1.04921 1.05205 1.05874 1.06838 1.07183 1.07969 1.08464 1.09102 1.09663 1.11404 1.11904 1.13296 1.13549 1.13858 1.14699 1.15398 1.16371 1.17660 1.18182 1.18702 1.19300 1.20892 1.22024 1.22632 1.23341 1.23639 1.24394 1.25588 1.25756 1.26479 1.26792 1.27412 1.28731 1.29349 1.30313 1.30854 1.31534 1.32682 1.33125 1.33881 1.34465 1.35411 1.35960 1.37616 1.39207 1.41256 1.41736 1.42564 1.43489 1.44693 1.45516 1.46893 1.49355 1.50353 1.51867 1.52070 1.52319 1.52597 1.53491 1.54010 1.54598 1.56173 1.57676 1.58526 1.59038 1.60718 1.60839 1.61228 1.62811 1.63132 1.63981 1.64957 1.65835 1.66002 1.66846 1.67028 1.68252 1.68551 1.69319 1.69886 1.70985 1.72279 1.72590 1.72968 1.74518 1.75064 1.77079 1.77830 1.78141 1.79208 1.79566 1.79994 1.81160 1.81502 1.82007 1.83806 1.86431 1.86823 1.88134 1.88798 1.89911 1.90537 1.91211 1.91745 1.92020 1.93437 1.94165 1.94865 1.97891 1.98083 1.98715 1.99391 1.99993 2.00844 2.03746 2.05103 2.05754 2.06881 2.08539 2.08851 2.10239 2.10909 2.11828 2.12065 2.13572 2.14448 2.16563 2.17742 2.18403 2.19030 2.21251 2.22172 2.23118 2.26311 2.28828 2.29028 2.29475 2.32614 2.34983 2.36145 2.38578 2.39190 2.39971 2.42009 2.42557 2.43079 2.43959 2.45581 2.46498 2.47252 2.47554 2.50086 2.50324 2.51061 2.51229 2.51824 2.52413 2.52739 2.53685 2.55240 2.56661 2.56918 2.59486 2.61529 2.65298 2.65352 2.65669 2.66728 2.68789 2.70059 2.70772 2.71118 2.72820 2.73153 2.73601 2.74329 2.74956 2.75434 2.75898 2.76205 2.78623 2.79569 2.80303 2.80852 2.82148 2.82723 2.83129 2.83162 2.83996 2.84073 2.84918 2.85524 2.85832 2.86960 2.87379 2.87748 2.89182 2.90486 2.90991 2.92547 2.94650 2.95175 2.95849 2.96373 2.97090 2.97467 2.99372 3.01268 3.03321 3.03476 3.03699 3.04991 3.05565 3.06347 3.08652 3.11389 3.12301 3.12599 3.14961 3.19145 3.21290 3.21954 3.22923 3.25499 3.29353 3.33988 3.34545 3.35865 3.37649 3.40434 3.40725 3.43070 3.45956 3.46790 3.48302 3.52830 3.54856 3.55561 3.56087 3.58775 3.61168 3.63052 3.67070 3.68075 3.69883 3.75568 3.76977 3.77834 3.80412 3.80542 3.87124 3.88257 3.89099 3.90469 3.91391 3.93808 3.94937 3.95778 3.96136 3.97074 4.01191 4.01743 4.06196 4.06559 4.07608 4.17563 4.28185 4.36576 4.37378 4.41612 4.50964 4.57698 4.68882 4.73585 4.81316 4.95856 4.98667 5.01084 5.06317 5.09391 5.09992 5.11714 5.13195 5.17065 5.19590 5.21402 5.24207 5.26213 5.32134 5.34225 5.35593 5.38814 5.76107 5.82469 5.83486 8.21820 9.84873 17.38418 17.45273 17.58580 23.62765 23.71286 23.72555 23.84392 23.88347 23.88900 23.89896 23.91415 23.91713 23.95657 23.97031 24.08752 24.11094 24.15455 25.95562 26.28237 26.80855 35.50624 35.53249 35.59005 35.67774 35.70071 35.71870 49.88667 49.93024 49.93599 49.96592 50.02319 189.33424 215.85431 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 Cl S O O O O O N 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 0.631905 0.229878 -0.057028 -0.119523 -0.241185 -0.182875 -0.174097 0.380202 0.085205 -0.409004 -0.400187 -0.271023 -0.154399 0.572769 -0.067609 -1.259882 -0.280796 -0.341953 -0.087164 -0.296138 0.242292 -0.158226 0.487622 0.382676 -0.592627 -0.248302 -0.226665 0.203393 0.144731 0.436060 0.144168 0.141925 0.342690 0.142074 0.165634 0.178140 0.169108 0.161822 0.164787 0.161601 -0.00000 1.6228 -3.9066 0.4800 4.2574 -142.0232 -161.1562 -180.9273 6.2009 -2.0753 0.6133 19.3457 0.2127 -19.5584 6.2009 -2.0753 0.6133 -57.6026 -20.1103 -12.3763 57.9132 -121.7459 -2.7468 26.0289 -8.4100 13.2511 -2.4530 -10156.5407 -2715.2359 -1783.5387 64.4739 56.0148 -98.5398 3.5692 42.6474 13.4190 -1908.7512 -2098.0934 -752.9407 -29.5153 -10.7713 48.7655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction imazosulfuron CONF192 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.7359964 RMSD=1.264e-09 Dipole=-0.601171,-1.56239,0.0555665 Quadrupole=14.5876459,-0.5498246,-14.0378213,-4.461107,-0.9859407,-2.6571214 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.6904903454 1.275237522 -2.4303537566 0 1.4862990083 1.5729020505 0.9914799248 0 2.3018950843 1.5320995737 2.194100914 0 1.0105550392 2.8324700075 0.4397337066 0 0.9855380781 -1.3369412423 1.6724907593 0 -3.6363744533 2.2844362966 -0.6352733778 0 -5.5411005632 -1.9690768314 -0.2527651721 0 3.3802112332 -0.2175552928 -0.0411821748 0 2.8020112861 -0.3503804357 -2.2280035585 0 0.0436955168 0.7172164635 1.2523710885 0 -1.2398973381 -1.239318998 1.2104328127 0 -2.4370400292 0.5621598801 0.31475178 0 -3.3880454763 -1.6141853646 0.4934924997 0 2.3113132632 0.6535401692 -0.250451636 0 3.6493038292 -0.794014927 -1.2869393113 0 1.9953333503 0.5053394476 -1.6011787182 0 4.0874019306 -0.5552438431 1.0847419521 0 4.7023818958 -1.7189280492 -1.3987417847 0 5.1043197486 -1.4607441034 0.9727838632 0 5.4234329287 -2.0461449279 -0.2767159253 0 0.0172015434 -0.6567594993 1.3993981327 0 -2.4057460503 -0.728029455 0.649327 0 -3.5635348497 1.0074685773 -0.2579672168 0 -4.5071825699 -1.1422158816 -0.0651320962 0 -4.6613048275 0.1826034981 -0.4752681203 0 -2.4877252019 3.1321348083 -0.4176701831 0 -5.4001390241 -3.3419024238 0.1549694364 0 3.7807328807 -0.0814518703 2.0025349042 0 4.9016898212 -2.1467390619 -2.3717534821 0 -0.7967875087 1.138029306 0.8301742653 0 5.6574394533 -1.7260947672 1.8635828764 0 6.2357321798 -2.7594835812 -0.3421083271 0 -1.2487900184 -2.2367360683 1.3749067988 0 -5.5699001101 0.5408673398 -0.9334012848 0 -2.7735416805 4.0991831672 -0.8243693232 0 -1.6090241969 2.7479037769 -0.9376336403 0 -2.2703421195 3.2229986015 0.6480335008 0 -4.5854215383 -3.8246121649 -0.3875211363 0 -6.3519237554 -3.8066285868 -0.0935155083 0 -5.2095799227 -3.409499671 1.2274129072 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] 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 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6905,1.2752,-2.4304;1.4863,1.5729,.9915;2.3019,1.5321,2.1941;1.0106,2.8325,.4397;.9855,-1.3369,1.6725;-3.6364,2.2844,-.6353;-5.5411,-1.9691,-.2528;3.3802,-.2176,-.0412;2.802,-.3504,-2.228;.0437,.7172,1.2524;-1.2399,-1.2393,1.2104;-2.437,.5622,.3148;-3.388,-1.6142,.4935;2.3113,.6535,-.2505;3.6493,-.794,-1.2869;1.9953,.5053,-1.6012;4.0874,-.5552,1.0847;4.7024,-1.7189,-1.3987;5.1043,-1.4607,.9728;5.4234,-2.0461,-.2767;.0172,-.6568,1.3994;-2.4057,-.728,.6493;-3.5635,1.0075,-.258;-4.5072,-1.1422,-.0651;-4.6613,.1826,-.4753;-2.4877,3.1321,-.4177;-5.4001,-3.3419,.155;3.7807,-.0815,2.0025;4.9017,-2.1467,-2.3718;-.7968,1.138,.8302;5.6574,-1.7261,1.8636;6.2357,-2.7595,-.3421;-1.2488,-2.2367,1.3749;-5.5699,.5409,-.9334;-2.7735,4.0992,-.8244;-1.609,2.7479,-.9376;-2.2703,3.223,.648;-4.5854,-3.8246,-.3875;-6.3519,-3.8066,-.0935;-5.2096,-3.4095,1.2274; oldchk=opt-b3lyp-pople.chk #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 imazosulfuron CONF192 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2957.9442022639 40 40 40 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 -0.0489988927 0.000000 3.525743 0.000000 4.903895 1.453671 0.000000 3.280978 1.455083 2.536992 0.000000 4.872768 3.030136 3.199417 4.347908 0.000000 4.791926 5.421659 6.620756 4.801035 6.308901 0.000000 7.355283 7.967315 8.930732 8.152214 6.833975 4.676181 0.000000 3.895019 2.803397 3.036536 3.892198 3.150263 7.472977 9.094086 0.000000 2.672471 3.974316 4.832065 4.522906 4.414378 7.136656 8.725208 2.265865 0.000000 3.780502 1.697459 2.578828 2.463634 2.298506 4.422928 6.377425 3.698569 4.567393 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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 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7096,1.5781,2.2094;-1.484,1.3252,-1.2209;-2.2884,1.0794,-2.4065;-1.0428,2.6661,-.868;-.9088,-1.6416,-1.4426;3.6068,2.4052,.2996;5.6149,-1.8081,.5865;-3.3434,-.331,.067;-2.7803,-.1109,2.2508;-.0194,.4754,-1.3402;1.3098,-1.419,-.9912;2.4565,.528,-.3787;3.4603,-1.6257,-.2153;-2.2972,.5881,.1442;-3.609,-.715,1.3856;-1.989,.6577,1.5031;-4.0331,-.8555,-.9965;-4.6408,-1.6374,1.634;-5.0291,-1.7578,-.7508;-5.3446,-2.1513,.5726;.0409,-.9038,-1.2734;2.4585,-.7987,-.5104;3.5673,1.0839,.1235;4.5632,-1.0458,.2689;4.6825,.3298,.4704;2.4402,3.1806,-.0513;5.5099,-3.2304,.3948;-3.7301,-.5214,-1.975;-4.8379,-1.9149,2.6604;.8074,.9769,-.9842;-5.5684,-2.1708,-1.5924;-6.1402,-2.8659,.7436;1.3437,-2.4293,-.9997;5.5786,.7767,.8719;2.6996,4.2055,.2026;1.5666,2.8595,.5177;2.2295,3.1007,-1.1192;4.7024,-3.6437,1.0015;6.4703,-3.6277,.7162;5.3298,-3.4672,-.6553; 0.2959950 0.1036801 0.0949398 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= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.73599638940 -2104.73599638965 -0.000000000253 -2104.73599639 2 2.098424625516e+03 -1.086660904245e+04 3.705553217170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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 4.4608 277.94 0.0234 0.000 104 107 0.30548 106 107 0.44233 106 108 -0.37031 106 109 0.22602 -2104.57206376 2 Singlet-A 4.5018 275.41 0.1566 0.000 104 107 -0.22384 104 108 0.11903 106 107 0.51181 106 108 0.39308 3 Singlet-A 4.8400 256.17 0.0308 0.000 104 107 0.26427 105 107 -0.12915 106 108 0.39955 106 109 0.47133 4 Singlet-A 4.9004 253.01 0.0131 0.000 105 107 0.68048 106 109 0.12328 5 Singlet-A 5.0815 243.99 0.0956 0.000 105 107 -0.12229 105 108 0.64377 105 110 0.13202 106 109 0.14834 6 Singlet-A 5.2333 236.91 0.0631 0.000 102 108 0.13883 102 109 0.12077 105 108 0.16958 105 110 -0.41279 106 110 0.48135 7 Singlet-A 5.3073 233.61 0.0862 0.000 104 107 0.35455 104 108 0.49176 104 109 0.11997 105 108 0.12107 105 109 -0.11399 105 110 0.10143 106 109 -0.22333 8 Singlet-A 5.3329 232.49 0.0166 0.000 104 107 0.10941 104 108 -0.14876 105 109 0.34453 105 110 0.34007 106 109 -0.14915 106 110 0.41281 9 Singlet-A 5.3726 230.77 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0.24711 0.25040 0.25534 0.25742 0.26264 0.26370 0.26692 0.26800 0.26989 0.27187 0.27553 0.27638 0.27894 0.28278 0.28623 0.28936 0.29149 0.29374 0.29688 0.29819 0.29990 0.30216 0.30465 0.31062 0.31545 0.31936 0.32508 0.32892 0.33094 0.33546 0.33559 0.34080 0.34281 0.34703 0.34955 0.35228 0.35299 0.35426 0.35741 0.36224 0.36690 0.36926 0.37146 0.37683 0.38125 0.38290 0.38490 0.39744 0.40002 0.40528 0.40624 0.41109 0.41913 0.42211 0.42785 0.43315 0.43431 0.43659 0.43823 0.44531 0.45438 0.45580 0.45724 0.47289 0.47797 0.48721 0.49715 0.50203 0.50982 0.51225 0.51406 0.51810 0.52519 0.52640 0.53417 0.54063 0.54721 0.55445 0.55997 0.56399 0.56770 0.57034 0.57796 0.58061 0.58684 0.59368 0.59598 0.60227 0.61046 0.61520 0.62312 0.63155 0.63726 0.64399 0.65020 0.66092 0.66289 0.67053 0.67665 0.67917 0.69017 0.69366 0.69626 0.70265 0.71007 0.71630 0.71995 0.72515 0.72836 0.73401 0.73430 0.73815 0.75014 0.75307 0.75789 0.76246 0.77284 0.77518 0.78523 0.79466 0.80203 0.80741 0.81737 0.82339 0.83163 0.83872 0.84702 0.84952 0.85798 0.86147 0.87697 0.88375 0.88994 0.89561 0.89854 0.90249 0.90483 0.91243 0.91659 0.92818 0.93574 0.93767 0.94056 0.94720 0.95080 0.95814 0.96133 0.97069 0.97333 0.97996 0.98538 0.98733 0.98999 1.00058 1.00271 1.00890 1.00915 1.01339 1.02009 1.02392 1.03195 1.04378 1.04921 1.05205 1.05874 1.06838 1.07183 1.07969 1.08464 1.09102 1.09663 1.11404 1.11904 1.13296 1.13549 1.13858 1.14699 1.15398 1.16371 1.17660 1.18182 1.18702 1.19300 1.20892 1.22024 1.22632 1.23341 1.23639 1.24394 1.25588 1.25756 1.26479 1.26792 1.27412 1.28731 1.29349 1.30313 1.30854 1.31534 1.32682 1.33125 1.33881 1.34465 1.35411 1.35960 1.37616 1.39207 1.41256 1.41736 1.42564 1.43489 1.44693 1.45516 1.46893 1.49355 1.50353 1.51867 1.52070 1.52319 1.52597 1.53491 1.54010 1.54598 1.56173 1.57676 1.58526 1.59038 1.60718 1.60839 1.61228 1.62811 1.63132 1.63981 1.64957 1.65835 1.66002 1.66846 1.67028 1.68252 1.68551 1.69319 1.69886 1.70985 1.72279 1.72590 1.72968 1.74518 1.75064 1.77079 1.77830 1.78141 1.79208 1.79566 1.79994 1.81160 1.81502 1.82007 1.83806 1.86431 1.86823 1.88134 1.88798 1.89911 1.90537 1.91211 1.91745 1.92020 1.93437 1.94165 1.94865 1.97891 1.98083 1.98715 1.99391 1.99993 2.00844 2.03746 2.05103 2.05754 2.06881 2.08539 2.08851 2.10239 2.10909 2.11828 2.12065 2.13572 2.14448 2.16563 2.17742 2.18403 2.19030 2.21251 2.22172 2.23118 2.26311 2.28828 2.29028 2.29475 2.32614 2.34983 2.36145 2.38578 2.39190 2.39971 2.42009 2.42557 2.43079 2.43959 2.45581 2.46498 2.47252 2.47554 2.50086 2.50324 2.51061 2.51229 2.51824 2.52413 2.52739 2.53685 2.55240 2.56661 2.56918 2.59486 2.61529 2.65298 2.65352 2.65669 2.66728 2.68789 2.70059 2.70772 2.71118 2.72820 2.73153 2.73601 2.74329 2.74956 2.75434 2.75898 2.76205 2.78623 2.79569 2.80303 2.80852 2.82148 2.82723 2.83129 2.83162 2.83996 2.84073 2.84918 2.85524 2.85832 2.86960 2.87379 2.87748 2.89182 2.90486 2.90991 2.92547 2.94650 2.95175 2.95849 2.96373 2.97090 2.97467 2.99372 3.01268 3.03321 3.03476 3.03699 3.04991 3.05565 3.06347 3.08652 3.11389 3.12301 3.12599 3.14961 3.19145 3.21290 3.21954 3.22923 3.25499 3.29353 3.33988 3.34545 3.35865 3.37649 3.40434 3.40725 3.43070 3.45956 3.46790 3.48302 3.52830 3.54856 3.55561 3.56087 3.58775 3.61168 3.63052 3.67070 3.68075 3.69883 3.75568 3.76977 3.77834 3.80412 3.80542 3.87124 3.88257 3.89099 3.90469 3.91391 3.93808 3.94937 3.95778 3.96136 3.97074 4.01191 4.01743 4.06196 4.06559 4.07608 4.17563 4.28185 4.36576 4.37378 4.41612 4.50964 4.57698 4.68882 4.73585 4.81316 4.95856 4.98667 5.01084 5.06317 5.09391 5.09992 5.11714 5.13195 5.17065 5.19590 5.21402 5.24207 5.26213 5.32134 5.34225 5.35593 5.38814 5.76107 5.82469 5.83486 8.21820 9.84873 17.38418 17.45273 17.58580 23.62765 23.71286 23.72555 23.84392 23.88347 23.88900 23.89896 23.91415 23.91713 23.95657 23.97031 24.08752 24.11094 24.15455 25.95562 26.28237 26.80855 35.50624 35.53249 35.59005 35.67774 35.70071 35.71870 49.88667 49.93024 49.93599 49.96592 50.02319 189.33424 215.85431 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 Cl S O O O O O N 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 0.631905 0.229878 -0.057028 -0.119523 -0.241185 -0.182875 -0.174097 0.380202 0.085205 -0.409004 -0.400187 -0.271023 -0.154399 0.572769 -0.067609 -1.259882 -0.280796 -0.341953 -0.087164 -0.296138 0.242292 -0.158226 0.487622 0.382676 -0.592627 -0.248302 -0.226665 0.203393 0.144731 0.436060 0.144168 0.141925 0.342690 0.142074 0.165634 0.178140 0.169108 0.161822 0.164787 0.161601 -0.00000 1.6228 -3.9066 0.4800 4.2574 -142.0232 -161.1562 -180.9273 6.2009 -2.0753 0.6133 19.3457 0.2127 -19.5584 6.2009 -2.0753 0.6133 -57.6026 -20.1103 -12.3763 57.9132 -121.7459 -2.7468 26.0289 -8.4100 13.2511 -2.4530 -10156.5407 -2715.2359 -1783.5387 64.4739 56.0148 -98.5398 3.5692 42.6474 13.4190 -1908.7512 -2098.0934 -752.9407 -29.5153 -10.7713 48.7655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum imazosulfuronCONF192 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.7359964 RMSD=1.288e-09 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.6904903454 1.275237522 -2.4303537566 0 1.4862990083 1.5729020505 0.9914799248 0 2.3018950843 1.5320995737 2.194100914 0 1.0105550392 2.8324700075 0.4397337066 0 0.9855380781 -1.3369412423 1.6724907593 0 -3.6363744533 2.2844362966 -0.6352733778 0 -5.5411005632 -1.9690768314 -0.2527651721 0 3.3802112332 -0.2175552928 -0.0411821748 0 2.8020112861 -0.3503804357 -2.2280035585 0 0.0436955168 0.7172164635 1.2523710885 0 -1.2398973381 -1.239318998 1.2104328127 0 -2.4370400292 0.5621598801 0.31475178 0 -3.3880454763 -1.6141853646 0.4934924997 0 2.3113132632 0.6535401692 -0.250451636 0 3.6493038292 -0.794014927 -1.2869393113 0 1.9953333503 0.5053394476 -1.6011787182 0 4.0874019306 -0.5552438431 1.0847419521 0 4.7023818958 -1.7189280492 -1.3987417847 0 5.1043197486 -1.4607441034 0.9727838632 0 5.4234329287 -2.0461449279 -0.2767159253 0 0.0172015434 -0.6567594993 1.3993981327 0 -2.4057460503 -0.728029455 0.649327 0 -3.5635348497 1.0074685773 -0.2579672168 0 -4.5071825699 -1.1422158816 -0.0651320962 0 -4.6613048275 0.1826034981 -0.4752681203 0 -2.4877252019 3.1321348083 -0.4176701831 0 -5.4001390241 -3.3419024238 0.1549694364 0 3.7807328807 -0.0814518703 2.0025349042 0 4.9016898212 -2.1467390619 -2.3717534821 0 -0.7967875087 1.138029306 0.8301742653 0 5.6574394533 -1.7260947672 1.8635828764 0 6.2357321798 -2.7594835812 -0.3421083271 0 -1.2487900184 -2.2367360683 1.3749067988 0 -5.5699001101 0.5408673398 -0.9334012848 0 -2.7735416805 4.0991831672 -0.8243693232 0 -1.6090241969 2.7479037769 -0.9376336403 0 -2.2703421195 3.2229986015 0.6480335008 0 -4.5854215383 -3.8246121649 -0.3875211363 0 -6.3519237554 -3.8066285868 -0.0935155083 0 -5.2095799227 -3.409499671 1.2274129072 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] 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 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6905,1.2752,-2.4304;1.4863,1.5729,.9915;2.3019,1.5321,2.1941;1.0106,2.8325,.4397;.9855,-1.3369,1.6725;-3.6364,2.2844,-.6353;-5.5411,-1.9691,-.2528;3.3802,-.2176,-.0412;2.802,-.3504,-2.228;.0437,.7172,1.2524;-1.2399,-1.2393,1.2104;-2.437,.5622,.3148;-3.388,-1.6142,.4935;2.3113,.6535,-.2505;3.6493,-.794,-1.2869;1.9953,.5053,-1.6012;4.0874,-.5552,1.0847;4.7024,-1.7189,-1.3987;5.1043,-1.4607,.9728;5.4234,-2.0461,-.2767;.0172,-.6568,1.3994;-2.4057,-.728,.6493;-3.5635,1.0075,-.258;-4.5072,-1.1422,-.0651;-4.6613,.1826,-.4753;-2.4877,3.1321,-.4177;-5.4001,-3.3419,.155;3.7807,-.0815,2.0025;4.9017,-2.1467,-2.3718;-.7968,1.138,.8302;5.6574,-1.7261,1.8636;6.2357,-2.7595,-.3421;-1.2488,-2.2367,1.3749;-5.5699,.5409,-.9334;-2.7735,4.0992,-.8244;-1.609,2.7479,-.9376;-2.2703,3.223,.648;-4.5854,-3.8246,-.3875;-6.3519,-3.8066,-.0935;-5.2096,-3.4095,1.2274; oldchk=opt-b3lyp-pople.chk #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 imazosulfuron CONF192 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1186 A 1186 1740 1348 106 106 2957.9442022639 40 40 40 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 -0.0489988927 0.000000 3.525743 0.000000 4.903895 1.453671 0.000000 3.280978 1.455083 2.536992 0.000000 4.872768 3.030136 3.199417 4.347908 0.000000 4.791926 5.421659 6.620756 4.801035 6.308901 0.000000 7.355283 7.967315 8.930732 8.152214 6.833975 4.676181 0.000000 3.895019 2.803397 3.036536 3.892198 3.150263 7.472977 9.094086 0.000000 2.672471 3.974316 4.832065 4.522906 4.414378 7.136656 8.725208 2.265865 0.000000 3.780502 1.697459 2.578828 2.463634 2.298506 4.422928 6.377425 3.698569 4.567393 0.000000 4.827496 3.922840 4.603548 4.715716 2.274992 4.643984 4.601505 4.894481 5.380528 2.340385 0.000000 4.222029 4.107572 5.189436 4.129872 4.142956 2.303733 4.045297 5.880056 5.894573 2.656543 2.341094 0.000000 5.790690 5.845062 6.720610 6.254864 4.538186 4.066329 2.306186 6.931504 6.878993 4.217603 2.295445 2.381772 0.000000 2.786673 1.751647 2.597651 2.629841 3.068779 6.179231 8.278800 1.394684 2.271421 2.721143 4.281144 4.782747 6.178893 0.000000 3.787318 3.933457 4.398177 4.805808 4.018537 7.936160 9.322758 1.398795 1.341759 4.661795 5.508126 6.438028 7.305265 2.227093 0.000000 1.727104 2.849682 3.943649 3.248176 3.889807 5.984504 8.046042 2.207726 1.332627 3.463601 4.627711 4.829074 6.153113 1.395088 2.126661 0.000000 5.219729 3.362059 2.962383 4.621648 3.252393 8.407078 9.823233 1.371808 3.559281 4.242501 5.372511 6.664069 7.573193 2.529504 2.423595 3.565916 0.000000 5.111216 5.185797 5.407406 6.142052 4.836663 9.281415 10.310420 2.417690 2.484352 5.887831 6.507572 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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 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7096,1.5781,2.2094;-1.484,1.3252,-1.2209;-2.2884,1.0794,-2.4065;-1.0428,2.6661,-.868;-.9088,-1.6416,-1.4426;3.6068,2.4052,.2996;5.6149,-1.8081,.5865;-3.3434,-.331,.067;-2.7803,-.1109,2.2508;-.0194,.4754,-1.3402;1.3098,-1.419,-.9912;2.4565,.528,-.3787;3.4603,-1.6257,-.2153;-2.2972,.5881,.1442;-3.609,-.715,1.3856;-1.989,.6577,1.5031;-4.0331,-.8555,-.9965;-4.6408,-1.6374,1.634;-5.0291,-1.7578,-.7508;-5.3446,-2.1513,.5726;.0409,-.9038,-1.2734;2.4585,-.7987,-.5104;3.5673,1.0839,.1235;4.5632,-1.0458,.2689;4.6825,.3298,.4704;2.4402,3.1806,-.0513;5.5099,-3.2304,.3948;-3.7301,-.5214,-1.975;-4.8379,-1.9149,2.6604;.8074,.9769,-.9842;-5.5684,-2.1708,-1.5924;-6.1402,-2.8659,.7436;1.3437,-2.4293,-.9997;5.5786,.7767,.8719;2.6996,4.2055,.2026;1.5666,2.8595,.5177;2.2295,3.1007,-1.1192;4.7024,-3.6437,1.0015;6.4703,-3.6277,.7162;5.3298,-3.4672,-.6553; 0.2959950 0.1036801 0.0949398 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= 1186 RedAO= T EigKep= 1.03D-06 NBF= 1186 NBsUse= 1185 1.00D-06 EigRej= 9.04D-07 NBFU= 1185 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= 1311 1311 1311 1311 1311 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.74013615219 -2104.88451591327 -0.144379761083 -2104.87866424668 0.005851666592 -2104.88766300844 -0.008998761758 -2104.88790750834 -0.000244499903 -2104.88793344283 -0.000025934489 -2104.88794018500 -0.000006742170 -2104.88794057487 -0.000000389870 -2104.88794062504 -0.000000050169 -2104.88794063204 -0.000000006999 -2104.88794063253 -0.000000000490 -2104.88794063232 0.000000000201 -2104.88794063274 -0.000000000411 -2104.88794063 13 2.097828147783e+03 -1.086724187661e+04 3.706630584821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320963886 LenY= 11319145434 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.75723 0.75977 0.76472 0.76796 0.77305 0.77576 0.78138 0.78786 0.79209 0.79327 0.79642 0.80140 0.80708 0.80970 0.81516 0.81649 0.82179 0.82894 0.83441 0.83705 0.84267 0.84882 0.85256 0.85472 0.85975 0.86301 0.86520 0.87101 0.87229 0.87898 0.88088 0.89248 0.89566 0.89631 0.90908 0.91825 0.92238 0.92807 0.93291 0.93902 0.94336 0.94965 0.95342 0.95823 0.95936 0.96272 0.96966 0.97509 0.97923 0.98901 0.99140 0.99433 0.99479 0.99689 1.00909 1.01533 1.02151 1.02677 1.02926 1.03372 1.03661 1.03963 1.04703 1.04966 1.05242 1.06198 1.06385 1.07108 1.07453 1.07951 1.08233 1.08515 1.08807 1.09311 1.09513 1.09935 1.10409 1.10633 1.11199 1.11545 1.11698 1.12446 1.13028 1.13596 1.14071 1.14484 1.14998 1.15188 1.15580 1.16357 1.16539 1.16865 1.17210 1.17312 1.17570 1.18315 1.18691 1.18736 1.19578 1.19731 1.20241 1.20637 1.20833 1.21014 1.21461 1.21816 1.22052 1.22394 1.22960 1.23493 1.23724 1.24313 1.25040 1.25357 1.25624 1.26213 1.26516 1.27022 1.27480 1.27581 1.27672 1.28157 1.28441 1.29204 1.29992 1.30292 1.30962 1.31230 1.31583 1.32617 1.32887 1.33326 1.33640 1.34797 1.35117 1.35472 1.35792 1.36065 1.36889 1.37400 1.37480 1.37925 1.38627 1.38917 1.39462 1.39505 1.40311 1.40404 1.41074 1.41610 1.41936 1.42731 1.43320 1.43703 1.44518 1.44973 1.45652 1.45808 1.46202 1.46914 1.47140 1.47510 1.48355 1.48956 1.49336 1.50131 1.50713 1.51106 1.51797 1.52329 1.53057 1.53467 1.54187 1.55113 1.55314 1.55590 1.56297 1.57017 1.57442 1.57814 1.59090 1.59490 1.59827 1.61471 1.61612 1.62368 1.63411 1.64573 1.65314 1.66444 1.66933 1.67557 1.68096 1.68992 1.69559 1.70118 1.71310 1.71966 1.73241 1.73373 1.73961 1.75186 1.75843 1.76821 1.77237 1.78020 1.79016 1.79619 1.80888 1.81202 1.81346 1.81981 1.83427 1.84398 1.85268 1.85902 1.86720 1.87768 1.88041 1.88701 1.89781 1.91086 1.91630 1.91736 1.92612 1.93203 1.93730 1.94581 1.94873 1.95544 1.96084 1.96280 1.97135 1.97942 1.98396 1.99000 2.00127 2.00188 2.00766 2.02041 2.03306 2.04196 2.05417 2.05537 2.06143 2.06880 2.07806 2.08162 2.08919 2.09507 2.09727 2.10075 2.11201 2.11510 2.11885 2.12450 2.13066 2.13500 2.15061 2.15316 2.16202 2.16896 2.17477 2.17768 2.18324 2.18671 2.19947 2.20475 2.21730 2.22943 2.23479 2.24165 2.25411 2.26765 2.27476 2.27707 2.30474 2.30882 2.32086 2.32500 2.34426 2.35119 2.35935 2.37985 2.38299 2.38729 2.40024 2.41047 2.42206 2.43805 2.44444 2.45201 2.45840 2.47579 2.48511 2.49495 2.50613 2.51169 2.51895 2.52768 2.54271 2.54715 2.56084 2.56790 2.57473 2.58275 2.59659 2.60040 2.61362 2.62973 2.63183 2.64766 2.65021 2.66876 2.69244 2.69858 2.71202 2.71752 2.72543 2.73228 2.74235 2.75010 2.75792 2.77262 2.78225 2.78467 2.79051 2.80174 2.80843 2.82211 2.82700 2.83463 2.84054 2.84519 2.84924 2.86550 2.87000 2.87202 2.87920 2.88198 2.88466 2.89267 2.89670 2.90250 2.90951 2.91502 2.91837 2.92112 2.93036 2.93404 2.94361 2.94829 2.95413 2.95760 2.96160 2.96844 2.97548 2.98268 2.98842 2.99509 3.00077 3.01911 3.02031 3.02565 3.03577 3.03958 3.04593 3.05834 3.06271 3.07120 3.07477 3.08777 3.10088 3.11118 3.11647 3.13434 3.14315 3.15336 3.17515 3.18191 3.18769 3.19358 3.20225 3.21570 3.22349 3.24156 3.24346 3.24986 3.25429 3.26924 3.27876 3.28303 3.28928 3.29421 3.30575 3.31494 3.32395 3.32915 3.33421 3.33764 3.34059 3.35155 3.35182 3.36068 3.36284 3.38267 3.39541 3.40821 3.41039 3.41169 3.43658 3.44173 3.45516 3.47024 3.47871 3.48904 3.49504 3.49947 3.50277 3.51716 3.52492 3.52815 3.53434 3.53463 3.54643 3.55189 3.55462 3.55957 3.56478 3.56779 3.58366 3.58708 3.59461 3.59774 3.60309 3.60385 3.61004 3.62545 3.62964 3.63632 3.63930 3.65059 3.66574 3.67092 3.67759 3.68477 3.69310 3.69930 3.70368 3.70967 3.71727 3.72489 3.72970 3.74990 3.76135 3.76505 3.77213 3.77440 3.79441 3.79776 3.79989 3.81210 3.81768 3.82362 3.82715 3.83101 3.84139 3.85544 3.86316 3.88538 3.89136 3.90407 3.91169 3.91887 3.92208 3.92844 3.94125 3.94758 3.95450 3.96541 3.97596 3.99568 4.01623 4.05053 4.05602 4.06596 4.07348 4.07665 4.09625 4.10831 4.11844 4.14557 4.15055 4.15746 4.16365 4.18101 4.18383 4.19188 4.20184 4.21284 4.21490 4.22266 4.22724 4.23300 4.24194 4.24807 4.25791 4.26526 4.26795 4.27463 4.28127 4.28563 4.32323 4.32601 4.33203 4.33818 4.33953 4.34409 4.35417 4.35861 4.36960 4.37434 4.38411 4.38785 4.39397 4.40370 4.41272 4.41959 4.42006 4.43039 4.45582 4.46420 4.47129 4.47197 4.48163 4.48849 4.49564 4.51164 4.51715 4.52815 4.53306 4.54524 4.55081 4.56492 4.57283 4.58471 4.59767 4.62052 4.63369 4.64641 4.65741 4.65892 4.67045 4.68183 4.68810 4.69643 4.71587 4.73487 4.74957 4.76383 4.78895 4.80465 4.81034 4.82049 4.85509 4.86432 4.87975 4.88484 4.93073 4.94495 4.96485 4.97843 4.99454 5.01340 5.02688 5.03128 5.04196 5.04781 5.05410 5.07512 5.08871 5.10030 5.10187 5.10517 5.11835 5.13734 5.14738 5.14755 5.17421 5.18891 5.20226 5.21078 5.21401 5.21705 5.22243 5.24553 5.25277 5.25761 5.26429 5.26817 5.27711 5.28274 5.30909 5.31766 5.32658 5.34389 5.35135 5.37500 5.38894 5.41377 5.43093 5.44122 5.45347 5.46304 5.48321 5.50766 5.51840 5.53486 5.54652 5.56805 5.61191 5.62734 5.63554 5.65447 5.66668 5.66732 5.67578 5.68572 5.71166 5.73790 5.75815 5.76253 5.78617 5.79582 5.81283 5.84368 5.84698 5.85005 5.87941 5.89624 5.90940 5.92801 5.93274 5.94250 5.94986 5.95982 5.98495 5.98556 6.02126 6.11147 6.11862 6.16793 6.18876 6.24545 6.25634 6.31930 6.33874 6.35443 6.35890 6.38994 6.49801 6.54166 6.56234 6.57776 6.63756 6.67980 6.74261 6.85080 6.86758 6.93610 6.99642 7.06085 7.09337 7.13056 7.13175 7.14266 7.16489 7.16721 7.19472 7.24992 7.25262 7.26032 7.26561 7.28558 7.29390 7.31058 7.32609 7.33572 7.33823 7.34811 7.35414 7.37486 7.38862 7.39638 7.40469 7.41325 7.43417 7.44224 7.45214 7.47054 7.49005 7.49769 7.52363 7.52671 7.54395 7.55944 7.60392 7.62669 7.64920 7.65514 7.67813 7.76582 7.78971 7.86903 7.90487 7.91944 7.92481 7.92589 7.94399 7.95198 7.98412 7.99776 8.02291 8.04106 8.08208 8.09426 8.10506 8.13346 8.14588 8.17324 8.18711 8.27311 8.27776 8.33453 8.34860 8.37423 8.46013 8.46772 8.53467 8.56420 8.60722 8.85593 9.25141 10.13463 10.31479 10.33546 10.38577 10.43039 10.44657 10.48585 10.49555 10.55168 10.57261 10.58198 10.61284 10.65030 10.66429 10.67754 10.70552 10.72400 10.74865 10.83367 10.94289 10.98303 11.09895 11.10644 11.15711 11.20876 11.27949 11.44822 11.45494 11.50714 11.69691 11.88589 14.35462 14.37214 14.38421 14.39834 14.40601 14.42415 14.44130 14.45885 14.47360 14.47670 14.48071 14.48731 14.51148 14.51903 14.53276 14.54413 14.66312 14.69860 14.79980 14.88786 14.99762 15.02051 15.07309 15.10084 15.11140 17.86928 17.99760 18.27984 24.24973 24.28919 24.29161 24.50050 24.61200 24.82199 25.16469 25.19329 25.22436 25.22532 25.29110 25.47126 25.58069 25.73449 26.25731 27.02121 28.59531 35.96488 36.12299 36.19371 36.30462 36.35808 36.39636 50.09748 50.19194 50.25399 50.26586 50.48989 190.30395 216.16937 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 Cl S O O O O O N 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 -0.499265 0.823434 -0.439682 -0.473929 -0.730156 -0.685948 -0.647699 -0.746572 -0.856826 -0.602404 -0.980610 -1.038510 -1.067816 1.205857 1.049470 -0.102454 0.263072 -0.507514 -0.305872 -0.153795 1.367082 1.390538 0.928862 0.849532 -0.246557 -0.212226 -0.102169 0.214895 0.157394 0.411184 0.143542 0.142647 0.248514 0.149504 0.151441 0.241870 0.180716 0.165915 0.148235 0.166299 -0.00000 1.7572 -3.6966 0.4718 4.1201 -140.8718 -160.3511 -179.5535 6.2044 -1.7881 0.6237 19.3870 -0.0923 -19.2947 6.2044 -1.7881 0.6237 -48.3402 -15.1543 -14.3017 56.4929 -116.3678 -1.6780 25.4078 -7.3595 12.8896 -2.4784 -10098.2610 -2709.7715 -1768.0505 57.2035 65.5434 -92.6585 2.8837 46.2057 11.5981 -1912.3472 -2090.0656 -750.3229 -30.1377 -9.3790 44.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-09T00:00:00.000 0 Single Point imazosulfuron CONF192 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.8879406 RMSD=3.628e-09 Dipole=-0.6560547,-1.4815386,0.0464453 Quadrupole=14.6202335,-0.7673169,-13.8529166,-4.4243098,-0.7747527,-2.5953156 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.6904903454 1.275237522 -2.4303537566 0 1.4862990083 1.5729020505 0.9914799248 0 2.3018950843 1.5320995737 2.194100914 0 1.0105550392 2.8324700075 0.4397337066 0 0.9855380781 -1.3369412423 1.6724907593 0 -3.6363744533 2.2844362966 -0.6352733778 0 -5.5411005632 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